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 3lch_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGRFR DATA SEQUENCE GLKTVLHYMD VVSVPLCRKP FGPVDEKYLP ELKALAQQLM QER 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.549 175.510 0.065 0.000 1.280 4 N CA 0.000 53.075 53.050 0.041 0.000 0.885 4 N CB 0.000 38.507 38.487 0.034 0.000 1.341 5 L N 2.268 123.537 121.223 0.076 0.000 2.628 5 L HA 0.311 4.654 4.340 0.005 0.000 0.229 5 L C 0.934 177.903 176.870 0.164 0.000 1.137 5 L CA -0.047 54.880 54.840 0.144 0.000 0.909 5 L CB -0.004 42.165 42.059 0.184 0.000 1.137 5 L HN 0.188 nan 8.230 nan 0.000 0.470 6 R N 0.683 121.226 120.500 0.070 0.000 2.539 6 R HA 0.552 4.895 4.340 0.005 0.000 0.275 6 R C 0.380 176.764 176.300 0.140 0.000 1.077 6 R CA 0.442 56.568 56.100 0.044 0.000 1.097 6 R CB 0.798 31.098 30.300 -0.000 0.000 1.018 6 R HN 0.179 nan 8.270 nan 0.000 0.483 7 G N 0.083 109.001 108.800 0.197 0.000 2.362 7 G HA2 0.041 4.004 3.960 0.005 0.000 0.288 7 G HA3 0.041 4.004 3.960 0.005 0.000 0.288 7 G C -1.718 173.348 174.900 0.277 0.000 1.305 7 G CA -1.021 44.203 45.100 0.206 0.000 0.910 7 G HN 0.380 nan 8.290 nan 0.000 0.518 8 V N 1.244 121.279 119.914 0.203 0.000 2.328 8 V HA 0.673 4.796 4.120 0.005 0.000 0.278 8 V C 0.310 176.514 176.094 0.183 0.000 1.021 8 V CA 0.021 62.429 62.300 0.180 0.000 0.838 8 V CB 0.844 32.666 31.823 -0.000 0.000 0.999 8 V HN 0.613 nan 8.190 nan 0.000 0.447 9 M N 4.215 123.973 119.600 0.263 0.000 2.259 9 M HA 0.653 5.135 4.480 0.005 0.000 0.304 9 M C -0.036 176.334 176.300 0.116 0.000 1.019 9 M CA -0.467 54.925 55.300 0.153 0.000 0.922 9 M CB 2.188 34.797 32.600 0.015 0.000 1.600 9 M HN 0.604 nan 8.290 nan 0.000 0.433 10 A N 2.378 125.280 122.820 0.136 0.000 2.440 10 A HA 0.673 4.996 4.320 0.005 0.000 0.251 10 A C 0.281 177.802 177.584 -0.104 0.000 1.089 10 A CA -0.446 51.582 52.037 -0.015 0.000 0.779 10 A CB 0.213 19.266 19.000 0.089 0.000 1.022 10 A HN 0.907 nan 8.150 nan 0.000 0.492 11 A N 2.790 125.476 122.820 -0.224 0.000 2.350 11 A HA 0.486 4.809 4.320 0.005 0.000 0.293 11 A C 0.033 177.561 177.584 -0.092 0.000 1.231 11 A CA -0.357 51.613 52.037 -0.112 0.000 0.883 11 A CB -0.364 18.530 19.000 -0.178 0.000 1.133 11 A HN 1.060 nan 8.150 nan 0.000 0.533 12 L N 3.275 124.464 121.223 -0.057 0.000 2.453 12 L HA 0.325 4.668 4.340 0.005 0.000 0.272 12 L C -0.067 176.713 176.870 -0.151 0.000 1.182 12 L CA 0.455 55.248 54.840 -0.078 0.000 0.858 12 L CB 0.345 42.373 42.059 -0.051 0.000 1.120 12 L HN 0.629 nan 8.230 nan 0.000 0.474 13 L N 3.495 124.622 121.223 -0.159 0.000 2.399 13 L HA 0.453 4.796 4.340 0.005 0.000 0.265 13 L C 0.213 176.925 176.870 -0.262 0.000 1.089 13 L CA -0.430 54.268 54.840 -0.237 0.000 0.802 13 L CB 1.230 43.174 42.059 -0.192 0.000 1.180 13 L HN 0.545 nan 8.230 nan 0.000 0.454 14 T N 2.127 116.455 114.554 -0.376 0.000 2.821 14 T HA 0.354 4.707 4.350 0.005 0.000 0.307 14 T C -2.495 171.705 174.700 -0.833 0.000 1.034 14 T CA -1.211 60.571 62.100 -0.529 0.000 0.953 14 T CB 1.242 69.775 68.868 -0.559 0.000 0.968 14 T HN 0.220 nan 8.240 nan 0.000 0.462 15 P HA 0.434 nan 4.420 nan 0.000 0.275 15 P C -0.889 176.070 177.300 -0.568 0.000 1.227 15 P CA -0.350 62.468 63.100 -0.470 0.000 0.781 15 P CB 0.443 32.004 31.700 -0.233 0.000 0.906 16 F N 0.755 120.677 119.950 -0.048 0.000 2.598 16 F HA 0.382 4.911 4.527 0.004 0.000 0.327 16 F C 0.810 176.587 175.800 -0.038 0.000 1.057 16 F CA -0.655 57.323 58.000 -0.036 0.000 0.957 16 F CB 0.788 39.772 39.000 -0.028 0.000 1.278 16 F HN 0.270 nan 8.300 nan 0.000 0.484 17 D N -0.650 119.863 120.400 0.188 0.000 2.511 17 D HA 0.152 4.795 4.640 0.005 0.000 0.276 17 D C 0.664 177.001 176.300 0.062 0.000 1.220 17 D CA -0.376 53.674 54.000 0.083 0.000 1.077 17 D CB 0.347 41.181 40.800 0.056 0.000 1.126 17 D HN 0.301 nan 8.370 nan 0.000 0.583 18 Q N -1.240 118.576 119.800 0.027 0.000 2.291 18 Q HA -0.116 4.227 4.340 0.005 0.000 0.206 18 Q C 0.923 176.928 176.000 0.008 0.000 0.976 18 Q CA 1.238 57.048 55.803 0.012 0.000 0.875 18 Q CB -0.123 28.617 28.738 0.004 0.000 0.927 18 Q HN 0.496 nan 8.270 nan 0.000 0.450 19 Q N -0.311 119.496 119.800 0.011 0.000 2.204 19 Q HA 0.106 4.449 4.340 0.005 0.000 0.209 19 Q C -0.206 175.778 176.000 -0.027 0.000 0.861 19 Q CA -0.024 55.776 55.803 -0.005 0.000 0.971 19 Q CB 0.617 29.355 28.738 -0.000 0.000 1.095 19 Q HN 0.172 nan 8.270 nan 0.000 0.486 20 Q N -2.516 117.266 119.800 -0.030 0.000 2.424 20 Q HA -0.225 4.118 4.340 0.005 0.000 0.234 20 Q C -0.337 175.568 176.000 -0.159 0.000 0.748 20 Q CA 0.916 56.634 55.803 -0.141 0.000 1.286 20 Q CB -2.026 26.590 28.738 -0.203 0.000 1.494 20 Q HN 0.421 nan 8.270 nan 0.000 0.683 21 A N 0.678 123.512 122.820 0.024 0.000 2.279 21 A HA 0.612 4.934 4.320 0.005 0.000 0.303 21 A C 0.165 177.920 177.584 0.285 0.000 1.108 21 A CA -0.494 51.600 52.037 0.094 0.000 0.830 21 A CB 0.612 19.645 19.000 0.055 0.000 1.106 21 A HN 0.258 nan 8.150 nan 0.000 0.493 22 L N 0.754 122.153 121.223 0.293 0.000 2.559 22 L HA 0.110 4.452 4.340 0.005 0.000 0.282 22 L C -0.116 176.813 176.870 0.098 0.000 1.232 22 L CA 0.641 55.617 54.840 0.226 0.000 0.885 22 L CB 0.186 42.314 42.059 0.115 0.000 1.131 22 L HN 0.645 nan 8.230 nan 0.000 0.498 23 D N 3.862 124.275 120.400 0.021 0.000 2.493 23 D HA 0.157 4.800 4.640 0.005 0.000 0.235 23 D C 0.818 177.097 176.300 -0.036 0.000 1.117 23 D CA -0.245 53.753 54.000 -0.004 0.000 0.930 23 D CB 0.567 41.356 40.800 -0.018 0.000 1.010 23 D HN 0.637 nan 8.370 nan 0.000 0.514 24 K N 1.527 121.914 120.400 -0.021 0.000 2.044 24 K HA -0.200 4.122 4.320 0.005 0.000 0.210 24 K C 1.898 178.479 176.600 -0.032 0.000 1.049 24 K CA 1.671 57.940 56.287 -0.030 0.000 0.927 24 K CB -0.023 32.465 32.500 -0.020 0.000 0.713 24 K HN 0.380 nan 8.250 nan 0.000 0.443 25 A N 1.048 123.854 122.820 -0.022 0.000 1.933 25 A HA -0.168 4.155 4.320 0.005 0.000 0.218 25 A C 2.231 179.798 177.584 -0.027 0.000 1.175 25 A CA 1.962 53.987 52.037 -0.020 0.000 0.628 25 A CB -0.515 18.478 19.000 -0.011 0.000 0.814 25 A HN 0.204 nan 8.150 nan 0.000 0.444 26 S N -0.749 114.929 115.700 -0.037 0.000 2.406 26 S HA -0.067 4.405 4.470 0.005 0.000 0.228 26 S C 1.814 176.377 174.600 -0.062 0.000 1.020 26 S CA 1.106 59.276 58.200 -0.050 0.000 0.965 26 S CB -0.337 62.826 63.200 -0.061 0.000 0.798 26 S HN 0.500 nan 8.310 nan 0.000 0.488 27 L N 2.530 123.709 121.223 -0.073 0.000 2.012 27 L HA -0.066 4.277 4.340 0.005 0.000 0.210 27 L C 2.190 179.033 176.870 -0.044 0.000 1.073 27 L CA 1.778 56.571 54.840 -0.079 0.000 0.748 27 L CB -0.527 41.480 42.059 -0.087 0.000 0.891 27 L HN 0.128 nan 8.230 nan 0.000 0.431 28 R N -0.801 119.679 120.500 -0.034 0.000 2.081 28 R HA -0.133 4.209 4.340 0.005 0.000 0.235 28 R C 2.392 178.693 176.300 0.002 0.000 1.131 28 R CA 1.568 57.657 56.100 -0.018 0.000 0.960 28 R CB -0.457 29.832 30.300 -0.018 0.000 0.856 28 R HN 0.408 nan 8.270 nan 0.000 0.436 29 R N 0.476 120.975 120.500 -0.002 0.000 2.081 29 R HA -0.134 4.209 4.340 0.005 0.000 0.235 29 R C 2.299 178.632 176.300 0.055 0.000 1.131 29 R CA 1.119 57.229 56.100 0.017 0.000 0.960 29 R CB -0.393 29.898 30.300 -0.015 0.000 0.856 29 R HN 0.110 nan 8.270 nan 0.000 0.436 30 L N 0.590 121.828 121.223 0.026 0.000 2.093 30 L HA -0.108 4.235 4.340 0.005 0.000 0.208 30 L C 2.031 178.977 176.870 0.126 0.000 1.085 30 L CA 1.429 56.315 54.840 0.075 0.000 0.755 30 L CB -0.256 41.806 42.059 0.004 0.000 0.904 30 L HN -0.108 nan 8.230 nan 0.000 0.435 31 V N -0.436 119.514 119.914 0.060 0.000 2.295 31 V HA -0.282 3.840 4.120 0.005 0.000 0.246 31 V C 2.660 178.793 176.094 0.065 0.000 1.049 31 V CA 1.723 64.050 62.300 0.045 0.000 1.024 31 V CB -0.645 31.181 31.823 0.006 0.000 0.648 31 V HN 0.503 nan 8.190 nan 0.000 0.447 32 Q N -1.149 118.694 119.800 0.073 0.000 2.170 32 Q HA -0.169 4.174 4.340 0.005 0.000 0.203 32 Q C 2.054 178.125 176.000 0.119 0.000 0.976 32 Q CA 1.591 57.437 55.803 0.073 0.000 0.858 32 Q CB -0.569 28.208 28.738 0.064 0.000 0.907 32 Q HN 0.666 nan 8.270 nan 0.000 0.433 33 F N 2.253 122.210 119.950 0.013 0.000 2.102 33 F HA -0.154 4.375 4.527 0.004 0.000 0.298 33 F C 1.847 177.676 175.800 0.050 0.000 1.105 33 F CA 1.192 59.211 58.000 0.031 0.000 1.239 33 F CB -0.252 38.768 39.000 0.034 0.000 0.991 33 F HN 0.094 nan 8.300 nan 0.000 0.474 34 N N 0.786 119.526 118.700 0.067 0.000 2.120 34 N HA -0.179 4.564 4.740 0.005 0.000 0.188 34 N C 2.125 177.605 175.510 -0.049 0.000 1.024 34 N CA 1.860 54.900 53.050 -0.016 0.000 0.852 34 N CB -0.322 38.203 38.487 0.063 0.000 1.003 34 N HN 0.359 nan 8.380 nan 0.000 0.424 35 I N 1.600 122.158 120.570 -0.019 0.000 2.179 35 I HA -0.254 3.919 4.170 0.005 0.000 0.242 35 I C 2.245 178.333 176.117 -0.048 0.000 1.088 35 I CA 0.998 62.285 61.300 -0.022 0.000 1.357 35 I CB -0.213 37.782 38.000 -0.009 0.000 1.051 35 I HN 0.082 nan 8.210 nan 0.000 0.409 36 Q N 0.765 120.522 119.800 -0.072 0.000 2.226 36 Q HA -0.235 4.108 4.340 0.005 0.000 0.204 36 Q C 1.931 177.851 176.000 -0.135 0.000 0.975 36 Q CA 1.383 57.131 55.803 -0.091 0.000 0.866 36 Q CB -0.417 28.273 28.738 -0.079 0.000 0.915 36 Q HN 0.729 nan 8.270 nan 0.000 0.440 37 Q N -1.063 118.621 119.800 -0.194 0.000 2.365 37 Q HA 0.269 4.612 4.340 0.005 0.000 0.203 37 Q C 0.574 176.560 176.000 -0.023 0.000 0.929 37 Q CA 0.572 56.292 55.803 -0.139 0.000 0.948 37 Q CB 0.238 28.874 28.738 -0.170 0.000 1.043 37 Q HN 0.247 nan 8.270 nan 0.000 0.505 38 G N 1.253 110.036 108.800 -0.028 0.000 2.136 38 G HA2 -0.276 3.686 3.960 0.005 0.000 0.242 38 G HA3 -0.276 3.686 3.960 0.005 0.000 0.242 38 G C -0.074 174.840 174.900 0.023 0.000 0.989 38 G CA 0.027 45.130 45.100 0.004 0.000 0.682 38 G HN 0.434 nan 8.290 nan 0.000 0.522 39 I N 1.017 121.599 120.570 0.020 0.000 2.813 39 I HA 0.249 4.422 4.170 0.005 0.000 0.287 39 I C 1.246 177.386 176.117 0.039 0.000 1.196 39 I CA -0.177 61.145 61.300 0.036 0.000 1.421 39 I CB 0.634 38.662 38.000 0.047 0.000 1.365 39 I HN 0.144 nan 8.210 nan 0.000 0.591 40 D N 4.819 125.252 120.400 0.055 0.000 2.277 40 D HA 0.150 4.793 4.640 0.005 0.000 0.208 40 D C 0.607 176.942 176.300 0.057 0.000 0.962 40 D CA 1.106 55.142 54.000 0.060 0.000 0.865 40 D CB 0.201 41.052 40.800 0.085 0.000 0.939 40 D HN 0.689 nan 8.370 nan 0.000 0.510 41 G N -0.781 108.054 108.800 0.059 0.000 2.322 41 G HA2 0.459 4.422 3.960 0.005 0.000 0.295 41 G HA3 0.459 4.422 3.960 0.005 0.000 0.295 41 G C -1.970 172.960 174.900 0.050 0.000 1.369 41 G CA -0.855 44.273 45.100 0.047 0.000 0.821 41 G HN 0.029 nan 8.290 nan 0.000 0.536 42 L N -0.188 121.063 121.223 0.046 0.000 2.381 42 L HA 0.543 4.885 4.340 0.005 0.000 0.268 42 L C -1.385 175.550 176.870 0.107 0.000 0.997 42 L CA -1.025 53.850 54.840 0.058 0.000 0.818 42 L CB 2.601 44.683 42.059 0.038 0.000 1.310 42 L HN 0.621 nan 8.230 nan 0.000 0.416 43 Y N 2.840 123.097 120.300 -0.072 0.000 2.417 43 Y HA 0.552 5.106 4.550 0.006 0.000 0.336 43 Y C -0.703 175.162 175.900 -0.058 0.000 0.961 43 Y CA -0.687 57.356 58.100 -0.095 0.000 1.215 43 Y CB 1.103 39.426 38.460 -0.228 0.000 1.120 43 Y HN 0.202 nan 8.280 nan 0.000 0.499 44 V N 5.060 124.859 119.914 -0.191 0.000 2.483 44 V HA 0.606 4.729 4.120 0.005 0.000 0.295 44 V C 0.728 176.669 176.094 -0.255 0.000 1.035 44 V CA -0.223 61.991 62.300 -0.144 0.000 0.896 44 V CB 1.105 32.962 31.823 0.057 0.000 0.986 44 V HN 1.008 nan 8.190 nan 0.000 0.447 45 G N 3.092 111.776 108.800 -0.194 0.000 2.137 45 G HA2 -0.115 3.848 3.960 0.005 0.000 0.237 45 G HA3 -0.115 3.848 3.960 0.005 0.000 0.237 45 G C 0.435 175.250 174.900 -0.142 0.000 1.002 45 G CA 0.088 45.088 45.100 -0.166 0.000 0.702 45 G HN 1.326 nan 8.290 nan 0.000 0.515 46 G N -0.599 108.066 108.800 -0.225 0.000 2.543 46 G HA2 0.576 4.539 3.960 0.005 0.000 0.267 46 G HA3 0.576 4.539 3.960 0.005 0.000 0.267 46 G C 1.314 176.081 174.900 -0.222 0.000 1.406 46 G CA 0.924 45.873 45.100 -0.251 0.000 1.048 46 G HN 0.624 nan 8.290 nan 0.000 0.548 47 S N -0.628 115.053 115.700 -0.033 0.000 2.365 47 S HA -0.171 4.302 4.470 0.005 0.000 0.225 47 S C 2.520 176.999 174.600 -0.202 0.000 1.039 47 S CA 2.067 60.314 58.200 0.078 0.000 1.033 47 S CB -0.565 62.816 63.200 0.301 0.000 0.887 47 S HN 0.612 nan 8.310 nan 0.000 0.447 48 T N 1.282 115.624 114.554 -0.354 0.000 2.803 48 T HA -0.046 4.306 4.350 0.005 0.000 0.269 48 T C 1.757 176.017 174.700 -0.733 0.000 1.052 48 T CA 1.267 62.825 62.100 -0.904 0.000 1.136 48 T CB -0.513 68.100 68.868 -0.425 0.000 0.864 48 T HN 0.557 nan 8.240 nan 0.000 0.467 49 G N 0.316 108.876 108.800 -0.401 0.000 3.026 49 G HA2 0.145 4.107 3.960 0.005 0.000 0.208 49 G HA3 0.145 4.107 3.960 0.005 0.000 0.208 49 G C 0.215 174.985 174.900 -0.216 0.000 1.169 49 G CA -0.163 44.757 45.100 -0.300 0.000 0.788 49 G HN 0.572 nan 8.290 nan 0.000 0.533 50 E N -1.587 118.481 120.200 -0.219 0.000 2.586 50 E HA -0.310 4.043 4.350 0.005 0.000 0.259 50 E C 1.763 178.366 176.600 0.005 0.000 1.107 50 E CA 0.085 56.492 56.400 0.011 0.000 0.754 50 E CB -1.324 28.489 29.700 0.189 0.000 1.335 50 E HN 0.522 nan 8.360 nan 0.000 0.411 51 A N -0.239 122.460 122.820 -0.202 0.000 1.978 51 A HA -0.153 4.170 4.320 0.005 0.000 0.220 51 A C 1.418 178.850 177.584 -0.253 0.000 1.170 51 A CA 1.447 53.311 52.037 -0.288 0.000 0.636 51 A CB -0.362 18.353 19.000 -0.475 0.000 0.810 51 A HN 0.314 nan 8.150 nan 0.000 0.448 52 F N -0.669 119.381 119.950 0.166 0.000 2.811 52 F HA 0.111 4.641 4.527 0.005 0.000 0.301 52 F C 1.430 177.310 175.800 0.134 0.000 1.151 52 F CA 0.589 58.693 58.000 0.174 0.000 1.412 52 F CB 0.006 39.116 39.000 0.184 0.000 1.113 52 F HN 0.139 nan 8.300 nan 0.000 0.579 53 V N -3.109 116.938 119.914 0.221 0.000 3.070 53 V HA 0.362 4.484 4.120 0.005 0.000 0.345 53 V C -0.043 176.104 176.094 0.089 0.000 1.403 53 V CA -0.321 62.070 62.300 0.150 0.000 1.155 53 V CB -0.695 31.221 31.823 0.154 0.000 1.140 53 V HN 0.106 nan 8.190 nan 0.000 0.505 54 Q N 1.064 120.921 119.800 0.095 0.000 2.399 54 Q HA 0.684 5.026 4.340 0.005 0.000 0.276 54 Q C -0.101 175.936 176.000 0.061 0.000 1.098 54 Q CA -0.331 55.513 55.803 0.069 0.000 0.827 54 Q CB 2.658 31.440 28.738 0.074 0.000 1.386 54 Q HN 0.630 nan 8.270 nan 0.000 0.443 55 S N 0.084 115.811 115.700 0.045 0.000 2.707 55 S HA 0.349 4.822 4.470 0.005 0.000 0.276 55 S C 1.101 175.721 174.600 0.032 0.000 1.179 55 S CA -0.690 57.533 58.200 0.039 0.000 0.992 55 S CB 0.462 63.678 63.200 0.027 0.000 1.030 55 S HN 0.666 nan 8.310 nan 0.000 0.554 56 L N 1.174 122.413 121.223 0.026 0.000 2.017 56 L HA -0.120 4.223 4.340 0.005 0.000 0.208 56 L C 3.093 179.972 176.870 0.016 0.000 1.073 56 L CA 1.670 56.518 54.840 0.014 0.000 0.745 56 L CB -1.077 40.986 42.059 0.006 0.000 0.894 56 L HN 0.966 nan 8.230 nan 0.000 0.432 57 S N -0.424 115.289 115.700 0.021 0.000 2.383 57 S HA -0.222 4.250 4.470 0.005 0.000 0.229 57 S C 1.683 176.300 174.600 0.029 0.000 1.030 57 S CA 1.308 59.524 58.200 0.026 0.000 1.002 57 S CB -0.443 62.771 63.200 0.023 0.000 0.829 57 S HN 0.487 nan 8.310 nan 0.000 0.467 58 E N 1.248 121.467 120.200 0.030 0.000 2.106 58 E HA -0.054 4.299 4.350 0.005 0.000 0.192 58 E C 2.477 179.093 176.600 0.028 0.000 0.984 58 E CA 0.855 57.278 56.400 0.039 0.000 0.806 58 E CB -0.140 29.595 29.700 0.057 0.000 0.750 58 E HN 0.546 nan 8.360 nan 0.000 0.458 59 R N 0.871 121.380 120.500 0.015 0.000 2.092 59 R HA -0.096 4.247 4.340 0.005 0.000 0.231 59 R C 2.165 178.464 176.300 -0.003 0.000 1.119 59 R CA 1.085 57.179 56.100 -0.011 0.000 0.970 59 R CB -0.062 30.218 30.300 -0.032 0.000 0.864 59 R HN 0.217 nan 8.270 nan 0.000 0.440 60 E N 0.603 120.821 120.200 0.031 0.000 2.106 60 E HA -0.252 4.101 4.350 0.005 0.000 0.192 60 E C 2.037 178.666 176.600 0.049 0.000 0.984 60 E CA 0.912 57.378 56.400 0.110 0.000 0.806 60 E CB -0.017 29.770 29.700 0.146 0.000 0.750 60 E HN 0.349 nan 8.360 nan 0.000 0.458 61 Q N 0.852 120.656 119.800 0.007 0.000 2.096 61 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 61 Q C 2.237 178.196 176.000 -0.068 0.000 0.982 61 Q CA 1.429 57.209 55.803 -0.039 0.000 0.850 61 Q CB 0.125 28.857 28.738 -0.010 0.000 0.901 61 Q HN 0.124 nan 8.270 nan 0.000 0.422 62 V N 0.936 120.826 119.914 -0.040 0.000 2.307 62 V HA -0.278 3.845 4.120 0.005 0.000 0.245 62 V C 2.346 178.428 176.094 -0.019 0.000 1.045 62 V CA 1.551 63.826 62.300 -0.042 0.000 1.024 62 V CB -0.520 31.275 31.823 -0.046 0.000 0.651 62 V HN 0.406 nan 8.190 nan 0.000 0.449 63 L N -0.101 121.122 121.223 0.001 0.000 2.012 63 L HA -0.255 4.088 4.340 0.005 0.000 0.210 63 L C 2.605 179.518 176.870 0.073 0.000 1.073 63 L CA 2.295 57.210 54.840 0.126 0.000 0.748 63 L CB -0.650 41.437 42.059 0.047 0.000 0.891 63 L HN 0.457 nan 8.230 nan 0.000 0.431 64 E N 0.806 120.762 120.200 -0.408 0.000 2.077 64 E HA -0.231 4.122 4.350 0.005 0.000 0.193 64 E C 2.294 178.717 176.600 -0.296 0.000 0.989 64 E CA 1.280 57.225 56.400 -0.759 0.000 0.800 64 E CB -0.042 29.093 29.700 -0.943 0.000 0.746 64 E HN 0.448 nan 8.360 nan 0.000 0.452 65 I N 0.377 120.841 120.570 -0.177 0.000 2.226 65 I HA -0.246 3.927 4.170 0.005 0.000 0.245 65 I C 2.359 178.431 176.117 -0.076 0.000 1.100 65 I CA 0.677 61.913 61.300 -0.106 0.000 1.374 65 I CB -0.132 37.821 38.000 -0.078 0.000 1.057 65 I HN 0.084 nan 8.210 nan 0.000 0.413 66 V N 1.099 120.989 119.914 -0.041 0.000 2.343 66 V HA -0.310 3.813 4.120 0.005 0.000 0.247 66 V C 2.718 178.744 176.094 -0.112 0.000 1.051 66 V CA 2.001 64.278 62.300 -0.038 0.000 1.036 66 V CB -1.051 30.796 31.823 0.038 0.000 0.654 66 V HN 0.501 nan 8.190 nan 0.000 0.451 67 A N -0.176 122.562 122.820 -0.137 0.000 1.902 67 A HA -0.249 4.074 4.320 0.005 0.000 0.217 67 A C 2.165 179.668 177.584 -0.134 0.000 1.181 67 A CA 1.897 53.799 52.037 -0.225 0.000 0.623 67 A CB -0.473 18.455 19.000 -0.119 0.000 0.818 67 A HN 0.643 nan 8.150 nan 0.000 0.443 68 E N -0.374 119.766 120.200 -0.100 0.000 2.110 68 E HA -0.187 4.166 4.350 0.005 0.000 0.193 68 E C 1.889 178.451 176.600 -0.064 0.000 0.988 68 E CA 1.186 57.543 56.400 -0.072 0.000 0.804 68 E CB -0.135 29.524 29.700 -0.068 0.000 0.745 68 E HN 0.548 nan 8.360 nan 0.000 0.458 69 E N -0.151 120.009 120.200 -0.068 0.000 2.112 69 E HA -0.050 4.303 4.350 0.005 0.000 0.190 69 E C 1.322 177.888 176.600 -0.056 0.000 0.979 69 E CA 1.010 57.379 56.400 -0.052 0.000 0.814 69 E CB 0.288 29.963 29.700 -0.042 0.000 0.762 69 E HN 0.233 nan 8.360 nan 0.000 0.460 70 A N 0.490 123.258 122.820 -0.085 0.000 2.600 70 A HA 0.110 4.433 4.320 0.005 0.000 0.252 70 A C 0.785 178.302 177.584 -0.111 0.000 1.200 70 A CA -0.381 51.605 52.037 -0.086 0.000 0.981 70 A CB 0.218 19.170 19.000 -0.079 0.000 1.207 70 A HN -0.015 nan 8.150 nan 0.000 0.577 71 K N 0.408 120.724 120.400 -0.139 0.000 2.489 71 K HA 0.308 4.631 4.320 0.005 0.000 0.278 71 K C 1.260 177.811 176.600 -0.081 0.000 1.000 71 K CA 1.244 57.446 56.287 -0.141 0.000 1.012 71 K CB -0.023 32.396 32.500 -0.136 0.000 0.903 71 K HN 0.943 nan 8.250 nan 0.000 0.485 72 G N 3.429 112.188 108.800 -0.068 0.000 2.205 72 G HA2 -0.316 3.647 3.960 0.005 0.000 0.261 72 G HA3 -0.316 3.647 3.960 0.005 0.000 0.261 72 G C 0.716 175.597 174.900 -0.032 0.000 0.980 72 G CA 0.740 45.816 45.100 -0.039 0.000 0.632 72 G HN 0.716 nan 8.290 nan 0.000 0.533 73 K N -0.322 120.055 120.400 -0.039 0.000 2.262 73 K HA 0.481 4.804 4.320 0.005 0.000 0.200 73 K C 1.250 177.837 176.600 -0.022 0.000 1.058 73 K CA 1.193 57.463 56.287 -0.028 0.000 0.974 73 K CB 0.484 32.966 32.500 -0.030 0.000 0.910 73 K HN 0.736 nan 8.250 nan 0.000 0.484 74 I N -2.297 118.255 120.570 -0.031 0.000 3.191 74 I HA 0.415 4.588 4.170 0.005 0.000 0.313 74 I C -1.241 174.862 176.117 -0.024 0.000 1.193 74 I CA -1.456 59.835 61.300 -0.016 0.000 0.968 74 I CB 1.670 39.664 38.000 -0.009 0.000 1.262 74 I HN -0.344 nan 8.210 nan 0.000 0.456 75 K N 2.893 123.296 120.400 0.005 0.000 2.382 75 K HA 0.501 4.824 4.320 0.005 0.000 0.275 75 K C -0.922 175.677 176.600 -0.001 0.000 1.009 75 K CA -0.069 56.227 56.287 0.016 0.000 0.970 75 K CB 0.832 33.369 32.500 0.062 0.000 0.934 75 K HN 0.546 nan 8.250 nan 0.000 0.479 76 L N 4.690 125.902 121.223 -0.019 0.000 2.376 76 L HA 0.490 4.833 4.340 0.005 0.000 0.275 76 L C -0.237 176.771 176.870 0.230 0.000 0.987 76 L CA -0.573 54.249 54.840 -0.029 0.000 0.828 76 L CB 1.186 42.958 42.059 -0.478 0.000 1.249 76 L HN 0.397 nan 8.230 nan 0.000 0.409 77 I N 2.903 123.645 120.570 0.286 0.000 2.378 77 I HA 0.522 4.695 4.170 0.005 0.000 0.291 77 I C 0.177 176.364 176.117 0.116 0.000 0.992 77 I CA -0.475 60.974 61.300 0.249 0.000 1.154 77 I CB 2.052 40.178 38.000 0.211 0.000 1.315 77 I HN 0.611 nan 8.210 nan 0.000 0.448 78 A N 5.837 128.621 122.820 -0.060 0.000 2.249 78 A HA 0.289 4.612 4.320 0.005 0.000 0.314 78 A C -0.413 176.951 177.584 -0.367 0.000 1.290 78 A CA -0.407 51.364 52.037 -0.442 0.000 0.893 78 A CB 0.121 18.552 19.000 -0.947 0.000 1.165 78 A HN 0.804 nan 8.150 nan 0.000 0.530 79 H N 3.839 122.597 119.070 -0.521 0.000 2.934 79 H HA 0.279 4.838 4.556 0.005 0.000 0.273 79 H C 0.466 175.668 175.328 -0.210 0.000 1.121 79 H CA 0.472 56.298 56.048 -0.371 0.000 1.451 79 H CB 1.205 30.692 29.762 -0.458 0.000 1.469 79 H HN 0.532 nan 8.280 nan 0.000 0.476 80 V N 2.666 122.227 119.914 -0.588 0.000 3.542 80 V HA 0.369 4.492 4.120 0.005 0.000 0.296 80 V C 1.140 176.986 176.094 -0.412 0.000 1.364 80 V CA 0.091 62.140 62.300 -0.419 0.000 1.118 80 V CB -0.164 31.491 31.823 -0.279 0.000 0.972 80 V HN 0.677 nan 8.190 nan 0.000 0.430 81 G N -0.080 108.264 108.800 -0.760 0.000 2.340 81 G HA2 0.388 4.351 3.960 0.005 0.000 0.245 81 G HA3 0.388 4.351 3.960 0.005 0.000 0.245 81 G C -0.344 174.679 174.900 0.204 0.000 1.294 81 G CA 0.455 45.450 45.100 -0.175 0.000 0.896 81 G HN 0.552 nan 8.290 nan 0.000 0.522 82 C N 1.054 120.472 119.300 0.196 0.000 3.236 82 C HA 0.339 4.802 4.460 0.005 0.000 0.312 82 C C 1.655 176.654 174.990 0.015 0.000 1.374 82 C CA -0.569 58.562 59.018 0.188 0.000 1.455 82 C CB 1.531 29.328 27.740 0.096 0.000 1.834 82 C HN 0.564 nan 8.230 nan 0.000 0.460 83 V N 1.207 121.010 119.914 -0.185 0.000 2.358 83 V HA -0.093 4.030 4.120 0.005 0.000 0.246 83 V C 1.387 177.401 176.094 -0.134 0.000 1.047 83 V CA 2.055 64.173 62.300 -0.303 0.000 1.035 83 V CB -0.383 31.246 31.823 -0.323 0.000 0.658 83 V HN 0.891 nan 8.190 nan 0.000 0.452 84 S N -0.313 115.364 115.700 -0.038 0.000 2.531 84 S HA 0.039 4.512 4.470 0.005 0.000 0.279 84 S C 1.340 175.963 174.600 0.039 0.000 1.305 84 S CA 0.169 58.362 58.200 -0.012 0.000 1.058 84 S CB 1.239 64.435 63.200 -0.006 0.000 0.899 84 S HN 0.483 nan 8.310 nan 0.000 0.493 85 T N 5.345 119.914 114.554 0.026 0.000 2.737 85 T HA -0.046 4.306 4.350 0.005 0.000 0.265 85 T C 2.175 176.809 174.700 -0.111 0.000 1.038 85 T CA 1.439 63.512 62.100 -0.046 0.000 1.144 85 T CB -0.662 68.173 68.868 -0.055 0.000 0.866 85 T HN 0.809 nan 8.240 nan 0.000 0.434 86 A N 1.814 124.589 122.820 -0.075 0.000 1.908 86 A HA -0.195 4.128 4.320 0.005 0.000 0.218 86 A C 2.216 179.759 177.584 -0.069 0.000 1.181 86 A CA 1.770 53.763 52.037 -0.072 0.000 0.627 86 A CB -0.576 18.392 19.000 -0.053 0.000 0.818 86 A HN 0.593 nan 8.150 nan 0.000 0.445 87 E N -0.171 119.999 120.200 -0.050 0.000 2.072 87 E HA -0.114 4.239 4.350 0.005 0.000 0.191 87 E C 2.315 178.874 176.600 -0.068 0.000 0.985 87 E CA 1.288 57.662 56.400 -0.042 0.000 0.801 87 E CB -0.222 29.471 29.700 -0.012 0.000 0.750 87 E HN 0.591 nan 8.360 nan 0.000 0.452 88 S N 1.268 116.916 115.700 -0.086 0.000 2.383 88 S HA -0.208 4.264 4.470 0.005 0.000 0.229 88 S C 1.954 176.456 174.600 -0.164 0.000 1.030 88 S CA 1.112 59.230 58.200 -0.137 0.000 1.002 88 S CB -0.187 62.892 63.200 -0.200 0.000 0.829 88 S HN 0.274 nan 8.310 nan 0.000 0.467 89 Q N 0.714 120.420 119.800 -0.157 0.000 2.079 89 Q HA -0.158 4.185 4.340 0.005 0.000 0.200 89 Q C 2.430 178.357 176.000 -0.122 0.000 0.974 89 Q CA 1.171 56.888 55.803 -0.143 0.000 0.840 89 Q CB -0.188 28.474 28.738 -0.127 0.000 0.898 89 Q HN 0.600 nan 8.270 nan 0.000 0.430 90 Q N 0.734 120.471 119.800 -0.105 0.000 2.050 90 Q HA -0.182 4.160 4.340 0.005 0.000 0.202 90 Q C 2.056 177.985 176.000 -0.119 0.000 0.980 90 Q CA 1.142 56.888 55.803 -0.096 0.000 0.840 90 Q CB -0.030 28.667 28.738 -0.070 0.000 0.898 90 Q HN 0.393 nan 8.270 nan 0.000 0.424 91 L N 0.047 121.196 121.223 -0.124 0.000 2.093 91 L HA -0.140 4.202 4.340 0.005 0.000 0.208 91 L C 2.573 179.325 176.870 -0.197 0.000 1.085 91 L CA 0.859 55.609 54.840 -0.151 0.000 0.755 91 L CB -0.623 41.345 42.059 -0.151 0.000 0.904 91 L HN 0.287 nan 8.230 nan 0.000 0.435 92 A N 0.225 122.937 122.820 -0.180 0.000 1.902 92 A HA -0.136 4.187 4.320 0.005 0.000 0.217 92 A C 2.551 180.033 177.584 -0.170 0.000 1.181 92 A CA 1.653 53.586 52.037 -0.173 0.000 0.623 92 A CB -0.612 18.302 19.000 -0.144 0.000 0.818 92 A HN 0.384 nan 8.150 nan 0.000 0.443 93 A N -0.615 122.108 122.820 -0.161 0.000 1.933 93 A HA -0.044 4.279 4.320 0.005 0.000 0.218 93 A C 2.424 179.863 177.584 -0.242 0.000 1.175 93 A CA 2.005 53.946 52.037 -0.160 0.000 0.628 93 A CB -0.752 18.170 19.000 -0.131 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 S N -0.109 115.405 115.700 -0.310 0.000 2.368 94 S HA 0.004 4.477 4.470 0.005 0.000 0.224 94 S C 2.297 176.435 174.600 -0.770 0.000 1.029 94 S CA 1.035 58.882 58.200 -0.588 0.000 0.988 94 S CB -0.429 62.508 63.200 -0.438 0.000 0.838 94 S HN 0.790 nan 8.310 nan 0.000 0.462 95 A N 1.743 124.315 122.820 -0.414 0.000 1.978 95 A HA -0.162 4.161 4.320 0.005 0.000 0.220 95 A C 1.988 179.540 177.584 -0.054 0.000 1.170 95 A CA 2.042 53.915 52.037 -0.274 0.000 0.636 95 A CB -0.482 18.296 19.000 -0.370 0.000 0.810 95 A HN 0.393 nan 8.150 nan 0.000 0.448 96 K N 0.177 120.503 120.400 -0.123 0.000 2.025 96 K HA -0.054 4.269 4.320 0.005 0.000 0.207 96 K C 2.079 178.648 176.600 -0.053 0.000 1.049 96 K CA 1.566 57.824 56.287 -0.049 0.000 0.933 96 K CB -0.335 32.122 32.500 -0.071 0.000 0.714 96 K HN 0.433 nan 8.250 nan 0.000 0.438 97 R N -0.818 119.574 120.500 -0.181 0.000 2.096 97 R HA -0.123 4.219 4.340 0.005 0.000 0.235 97 R C 1.777 178.088 176.300 0.019 0.000 1.127 97 R CA 1.481 57.494 56.100 -0.145 0.000 0.968 97 R CB -0.366 29.771 30.300 -0.271 0.000 0.861 97 R HN 0.297 nan 8.270 nan 0.000 0.440 98 Y N -0.494 119.874 120.300 0.113 0.000 2.546 98 Y HA 0.182 4.732 4.550 -0.001 0.000 0.287 98 Y C 1.636 177.613 175.900 0.129 0.000 1.158 98 Y CA 0.350 58.542 58.100 0.153 0.000 1.307 98 Y CB -0.248 38.382 38.460 0.283 0.000 1.036 98 Y HN 0.290 nan 8.280 nan 0.000 0.532 99 G N -0.800 108.148 108.800 0.248 0.000 2.132 99 G HA2 -0.275 3.688 3.960 0.005 0.000 0.228 99 G HA3 -0.275 3.688 3.960 0.005 0.000 0.228 99 G C -0.084 174.874 174.900 0.098 0.000 1.000 99 G CA -0.522 44.656 45.100 0.130 0.000 0.693 99 G HN 0.138 nan 8.290 nan 0.000 0.515 100 F N 0.894 120.875 119.950 0.051 0.000 2.490 100 F HA 0.293 4.821 4.527 0.002 0.000 0.336 100 F C 1.699 177.514 175.800 0.025 0.000 1.178 100 F CA 0.323 58.344 58.000 0.036 0.000 1.301 100 F CB 0.566 39.583 39.000 0.028 0.000 1.175 100 F HN 0.073 nan 8.300 nan 0.000 0.593 101 D N 0.887 121.383 120.400 0.160 0.000 2.289 101 D HA 0.210 4.852 4.640 0.005 0.000 0.207 101 D C 0.293 176.673 176.300 0.134 0.000 0.966 101 D CA 0.799 54.867 54.000 0.113 0.000 0.868 101 D CB 0.394 41.240 40.800 0.077 0.000 0.943 101 D HN 0.404 nan 8.370 nan 0.000 0.514 102 A N 0.257 123.186 122.820 0.181 0.000 2.586 102 A HA 0.522 4.845 4.320 0.005 0.000 0.290 102 A C -0.905 176.747 177.584 0.114 0.000 1.086 102 A CA -0.693 51.428 52.037 0.139 0.000 0.665 102 A CB 1.300 20.388 19.000 0.147 0.000 1.279 102 A HN -0.041 nan 8.150 nan 0.000 0.423 103 V N -1.942 118.013 119.914 0.067 0.000 3.113 103 V HA 1.013 5.136 4.120 0.005 0.000 0.316 103 V C -0.089 176.044 176.094 0.065 0.000 1.125 103 V CA -0.185 62.116 62.300 0.002 0.000 1.026 103 V CB 1.510 33.309 31.823 -0.040 0.000 1.080 103 V HN 1.850 nan 8.190 nan 0.000 0.444 104 S N 0.100 115.825 115.700 0.041 0.000 2.550 104 S HA 0.886 5.358 4.470 0.005 0.000 0.270 104 S C -1.018 173.691 174.600 0.182 0.000 1.145 104 S CA 0.074 58.396 58.200 0.203 0.000 0.852 104 S CB 1.644 65.046 63.200 0.337 0.000 1.119 104 S HN 2.374 nan 8.310 nan 0.000 0.465 105 A N 2.318 125.396 122.820 0.429 0.000 2.465 105 A HA 0.668 4.991 4.320 0.005 0.000 0.292 105 A C -0.586 177.424 177.584 0.709 0.000 1.041 105 A CA -0.489 51.785 52.037 0.396 0.000 0.718 105 A CB 1.245 20.336 19.000 0.151 0.000 1.266 105 A HN 1.266 nan 8.150 nan 0.000 0.403 106 V N 2.955 123.390 119.914 0.869 0.000 2.811 106 V HA 0.489 4.612 4.120 0.005 0.000 0.302 106 V C 1.020 177.373 176.094 0.431 0.000 1.063 106 V CA 0.698 63.347 62.300 0.582 0.000 1.088 106 V CB 1.268 33.366 31.823 0.458 0.000 0.982 106 V HN 1.391 nan 8.190 nan 0.000 0.485 107 T N 6.505 121.266 114.554 0.345 0.000 2.871 107 T HA 0.190 4.543 4.350 0.005 0.000 0.296 107 T C -2.308 172.564 174.700 0.287 0.000 0.998 107 T CA -0.916 61.364 62.100 0.300 0.000 1.162 107 T CB 0.480 69.453 68.868 0.175 0.000 0.947 107 T HN 0.753 nan 8.240 nan 0.000 0.536 108 P HA 0.113 nan 4.420 nan 0.000 0.264 108 P C -0.414 177.043 177.300 0.263 0.000 1.183 108 P CA -0.123 62.948 63.100 -0.048 0.000 0.763 108 P CB 0.126 31.498 31.700 -0.547 0.000 0.807 109 F N 1.546 121.609 119.950 0.187 0.000 2.697 109 F HA 0.536 5.066 4.527 0.004 0.000 0.386 109 F C 1.571 177.452 175.800 0.134 0.000 1.154 109 F CA -1.303 56.775 58.000 0.131 0.000 1.108 109 F CB -0.328 38.667 39.000 -0.007 0.000 1.429 109 F HN 0.416 nan 8.300 nan 0.000 0.509 110 Y N -1.154 119.249 120.300 0.173 0.000 2.739 110 Y HA -0.379 4.174 4.550 0.005 0.000 0.479 110 Y C -0.468 175.276 175.900 -0.260 0.000 1.139 110 Y CA 1.558 59.595 58.100 -0.104 0.000 2.846 110 Y CB -1.745 36.539 38.460 -0.294 0.000 1.043 110 Y HN 0.537 nan 8.280 nan 0.000 0.581 111 Y N 3.738 123.984 120.300 -0.091 0.000 2.309 111 Y HA 0.416 4.969 4.550 0.004 0.000 0.327 111 Y C -1.922 173.499 175.900 -0.797 0.000 1.172 111 Y CA -2.398 55.420 58.100 -0.469 0.000 1.280 111 Y CB -0.039 38.057 38.460 -0.607 0.000 1.234 111 Y HN -0.025 nan 8.280 nan 0.000 0.512 112 P HA 0.189 nan 4.420 nan 0.000 0.280 112 P C -1.228 175.736 177.300 -0.560 0.000 1.244 112 P CA 0.045 62.941 63.100 -0.340 0.000 0.784 112 P CB 0.430 32.032 31.700 -0.162 0.000 0.913 113 F N 0.078 120.039 119.950 0.018 0.000 2.563 113 F HA 0.395 4.925 4.527 0.005 0.000 0.316 113 F C 0.897 176.683 175.800 -0.024 0.000 1.076 113 F CA -0.714 57.205 58.000 -0.134 0.000 0.921 113 F CB 1.312 40.017 39.000 -0.491 0.000 1.209 113 F HN 0.180 nan 8.300 nan 0.000 0.462 114 S N 1.480 117.291 115.700 0.185 0.000 2.600 114 S HA 0.126 4.599 4.470 0.005 0.000 0.265 114 S C 0.860 175.654 174.600 0.323 0.000 1.325 114 S CA -0.413 57.917 58.200 0.217 0.000 1.002 114 S CB 0.371 63.659 63.200 0.145 0.000 0.921 114 S HN 0.609 nan 8.310 nan 0.000 0.554 115 F N 1.208 121.306 119.950 0.246 0.000 2.171 115 F HA -0.048 4.482 4.527 0.005 0.000 0.300 115 F C 2.372 178.303 175.800 0.218 0.000 1.090 115 F CA 1.992 60.162 58.000 0.283 0.000 1.293 115 F CB -0.518 38.582 39.000 0.166 0.000 1.013 115 F HN 0.946 nan 8.300 nan 0.000 0.486 116 E N 0.122 120.360 120.200 0.062 0.000 2.110 116 E HA -0.241 4.112 4.350 0.005 0.000 0.193 116 E C 1.996 178.540 176.600 -0.094 0.000 0.988 116 E CA 1.663 58.029 56.400 -0.057 0.000 0.804 116 E CB -0.214 29.510 29.700 0.040 0.000 0.745 116 E HN 0.617 nan 8.360 nan 0.000 0.458 117 E N -0.520 119.643 120.200 -0.062 0.000 2.106 117 E HA -0.179 4.174 4.350 0.005 0.000 0.192 117 E C 2.165 178.637 176.600 -0.213 0.000 0.984 117 E CA 0.798 57.113 56.400 -0.142 0.000 0.806 117 E CB -0.109 29.507 29.700 -0.140 0.000 0.750 117 E HN 0.432 nan 8.360 nan 0.000 0.458 118 H N -0.082 118.921 119.070 -0.112 0.000 2.353 118 H HA -0.083 4.476 4.556 0.004 0.000 0.300 118 H C 2.342 177.664 175.328 -0.009 0.000 1.090 118 H CA 1.081 57.082 56.048 -0.079 0.000 1.327 118 H CB -0.308 29.471 29.762 0.028 0.000 1.383 118 H HN 0.272 nan 8.280 nan 0.000 0.508 119 C N 0.861 120.108 119.300 -0.088 0.000 2.429 119 C HA -0.107 4.355 4.460 0.005 0.000 0.277 119 C C 2.451 177.457 174.990 0.026 0.000 1.262 119 C CA 0.750 59.724 59.018 -0.074 0.000 1.733 119 C CB -0.490 27.085 27.740 -0.276 0.000 2.010 119 C HN 0.555 nan 8.230 nan 0.000 0.483 120 D N -0.714 119.671 120.400 -0.026 0.000 2.144 120 D HA -0.127 4.516 4.640 0.005 0.000 0.200 120 D C 1.727 178.016 176.300 -0.019 0.000 0.978 120 D CA 1.407 55.392 54.000 -0.025 0.000 0.833 120 D CB -0.620 40.150 40.800 -0.050 0.000 0.961 120 D HN 0.639 nan 8.370 nan 0.000 0.470 121 H N -0.180 118.796 119.070 -0.157 0.000 2.289 121 H HA -0.199 4.360 4.556 0.005 0.000 0.296 121 H C 1.772 176.978 175.328 -0.204 0.000 1.091 121 H CA 1.856 57.756 56.048 -0.247 0.000 1.274 121 H CB -0.384 29.148 29.762 -0.382 0.000 1.364 121 H HN 0.132 nan 8.280 nan 0.000 0.490 122 Y N 0.507 120.806 120.300 -0.001 0.000 2.181 122 Y HA -0.141 4.412 4.550 0.004 0.000 0.288 122 Y C 2.826 178.680 175.900 -0.076 0.000 1.146 122 Y CA 1.588 59.661 58.100 -0.045 0.000 1.164 122 Y CB -0.239 38.238 38.460 0.028 0.000 0.982 122 Y HN 0.158 nan 8.280 nan 0.000 0.515 123 R N -0.298 120.256 120.500 0.090 0.000 2.083 123 R HA -0.199 4.144 4.340 0.005 0.000 0.237 123 R C 2.505 178.789 176.300 -0.027 0.000 1.137 123 R CA 1.306 57.422 56.100 0.027 0.000 0.951 123 R CB -0.778 29.528 30.300 0.010 0.000 0.851 123 R HN 0.346 nan 8.270 nan 0.000 0.434 124 A N 1.299 124.075 122.820 -0.074 0.000 1.902 124 A HA -0.137 4.185 4.320 0.005 0.000 0.217 124 A C 2.187 179.692 177.584 -0.131 0.000 1.181 124 A CA 1.247 53.220 52.037 -0.107 0.000 0.623 124 A CB -0.474 18.442 19.000 -0.140 0.000 0.818 124 A HN 0.186 nan 8.150 nan 0.000 0.443 125 I N -0.411 120.048 120.570 -0.186 0.000 2.252 125 I HA -0.240 3.933 4.170 0.005 0.000 0.245 125 I C 2.261 178.327 176.117 -0.085 0.000 1.102 125 I CA 1.207 62.401 61.300 -0.177 0.000 1.385 125 I CB -0.334 37.521 38.000 -0.242 0.000 1.064 125 I HN 0.287 nan 8.210 nan 0.000 0.414 126 I N 0.829 121.379 120.570 -0.034 0.000 2.264 126 I HA -0.328 3.845 4.170 0.005 0.000 0.248 126 I C 2.212 178.315 176.117 -0.023 0.000 1.111 126 I CA 1.651 62.949 61.300 -0.004 0.000 1.382 126 I CB -0.398 37.617 38.000 0.025 0.000 1.060 126 I HN 0.298 nan 8.210 nan 0.000 0.418 127 D N 0.424 120.803 120.400 -0.036 0.000 2.097 127 D HA -0.158 4.485 4.640 0.005 0.000 0.195 127 D C 2.191 178.463 176.300 -0.047 0.000 0.989 127 D CA 1.474 55.452 54.000 -0.037 0.000 0.827 127 D CB 0.121 40.896 40.800 -0.042 0.000 0.966 127 D HN 0.092 nan 8.370 nan 0.000 0.456 128 S N -0.520 115.141 115.700 -0.065 0.000 2.453 128 S HA 0.011 4.484 4.470 0.005 0.000 0.231 128 S C 1.926 176.483 174.600 -0.072 0.000 1.005 128 S CA 0.693 58.848 58.200 -0.074 0.000 0.949 128 S CB -0.159 62.984 63.200 -0.096 0.000 0.774 128 S HN 0.448 nan 8.310 nan 0.000 0.510 129 A N 1.278 124.061 122.820 -0.062 0.000 2.216 129 A HA 0.029 4.351 4.320 0.005 0.000 0.214 129 A C 0.879 178.442 177.584 -0.034 0.000 1.160 129 A CA 0.834 52.840 52.037 -0.051 0.000 0.725 129 A CB -0.635 18.346 19.000 -0.031 0.000 0.784 129 A HN 0.431 nan 8.150 nan 0.000 0.472 130 D N -2.585 117.796 120.400 -0.033 0.000 2.720 130 D HA -0.098 4.545 4.640 0.005 0.000 0.229 130 D C 0.988 177.281 176.300 -0.010 0.000 1.198 130 D CA 1.905 55.891 54.000 -0.024 0.000 0.639 130 D CB -1.328 39.454 40.800 -0.031 0.000 1.003 130 D HN 1.187 nan 8.370 nan 0.000 0.411 131 G N -0.980 107.818 108.800 -0.003 0.000 2.307 131 G HA2 -0.235 3.728 3.960 0.005 0.000 0.210 131 G HA3 -0.235 3.728 3.960 0.005 0.000 0.210 131 G C 0.407 175.318 174.900 0.017 0.000 1.005 131 G CA -0.098 45.006 45.100 0.007 0.000 0.634 131 G HN 0.515 nan 8.290 nan 0.000 0.496 132 L N 3.866 125.101 121.223 0.020 0.000 2.418 132 L HA 0.327 4.669 4.340 0.005 0.000 0.274 132 L C -1.292 175.602 176.870 0.040 0.000 1.135 132 L CA -1.599 53.263 54.840 0.038 0.000 0.870 132 L CB 0.253 42.339 42.059 0.045 0.000 1.154 132 L HN 0.120 nan 8.230 nan 0.000 0.462 133 P HA -0.013 nan 4.420 nan 0.000 0.268 133 P C -0.642 176.698 177.300 0.068 0.000 1.208 133 P CA -0.403 62.728 63.100 0.052 0.000 0.777 133 P CB 0.846 32.579 31.700 0.056 0.000 0.875 134 M N 2.976 122.616 119.600 0.066 0.000 2.300 134 M HA 0.302 4.785 4.480 0.005 0.000 0.348 134 M C -1.390 174.974 176.300 0.106 0.000 1.151 134 M CA -0.507 54.848 55.300 0.093 0.000 1.046 134 M CB 0.999 33.657 32.600 0.097 0.000 1.647 134 M HN 0.010 nan 8.290 nan 0.000 0.451 135 V N 6.334 126.345 119.914 0.163 0.000 2.294 135 V HA 0.346 4.469 4.120 0.005 0.000 0.272 135 V C -0.348 175.875 176.094 0.214 0.000 1.027 135 V CA -0.895 61.521 62.300 0.193 0.000 0.823 135 V CB 0.858 32.844 31.823 0.271 0.000 1.030 135 V HN 0.750 nan 8.190 nan 0.000 0.457 136 V N 5.258 125.236 119.914 0.107 0.000 2.655 136 V HA 0.062 4.184 4.120 0.005 0.000 0.300 136 V C -0.236 176.021 176.094 0.272 0.000 1.044 136 V CA 0.008 62.353 62.300 0.076 0.000 1.095 136 V CB 0.558 32.281 31.823 -0.166 0.000 0.952 136 V HN 0.718 nan 8.190 nan 0.000 0.485 137 Y N 5.749 126.192 120.300 0.238 0.000 2.464 137 Y HA 0.346 4.898 4.550 0.004 0.000 0.326 137 Y C 0.120 176.128 175.900 0.181 0.000 0.969 137 Y CA -1.715 56.519 58.100 0.222 0.000 1.270 137 Y CB 0.894 39.556 38.460 0.337 0.000 1.103 137 Y HN 0.757 nan 8.280 nan 0.000 0.491 138 N N 6.911 125.806 118.700 0.324 0.000 2.426 138 N HA 0.361 5.103 4.740 0.005 0.000 0.257 138 N C -1.121 174.402 175.510 0.021 0.000 1.002 138 N CA -0.099 53.020 53.050 0.115 0.000 0.942 138 N CB 0.570 39.114 38.487 0.095 0.000 1.112 138 N HN 0.779 nan 8.380 nan 0.000 0.499 139 I N 6.695 127.196 120.570 -0.116 0.000 2.854 139 I HA 0.285 4.458 4.170 0.005 0.000 0.280 139 I C -1.940 174.124 176.117 -0.087 0.000 1.482 139 I CA -1.929 59.282 61.300 -0.148 0.000 0.884 139 I CB 1.382 39.170 38.000 -0.352 0.000 1.600 139 I HN 0.466 nan 8.210 nan 0.000 0.585 140 P HA -0.222 nan 4.420 nan 0.000 0.216 140 P C 1.396 178.699 177.300 0.005 0.000 1.150 140 P CA 1.838 64.939 63.100 0.002 0.000 0.843 140 P CB 0.233 31.949 31.700 0.026 0.000 0.787 141 A N -0.139 122.703 122.820 0.036 0.000 1.940 141 A HA -0.129 4.194 4.320 0.005 0.000 0.219 141 A C 2.400 179.980 177.584 -0.007 0.000 1.176 141 A CA 1.556 53.619 52.037 0.043 0.000 0.631 141 A CB -1.318 17.757 19.000 0.125 0.000 0.814 141 A HN 0.191 nan 8.150 nan 0.000 0.446 142 L N -0.703 120.493 121.223 -0.046 0.000 2.357 142 L HA -0.005 4.338 4.340 0.005 0.000 0.211 142 L C 2.777 179.526 176.870 -0.201 0.000 1.075 142 L CA 1.075 55.846 54.840 -0.116 0.000 0.830 142 L CB -0.262 41.724 42.059 -0.121 0.000 0.996 142 L HN 0.538 nan 8.230 nan 0.000 0.467 143 S N -0.288 115.316 115.700 -0.160 0.000 2.425 143 S HA 0.040 4.513 4.470 0.005 0.000 0.225 143 S C 1.701 176.300 174.600 -0.003 0.000 1.024 143 S CA 0.758 58.897 58.200 -0.102 0.000 0.951 143 S CB 0.154 63.348 63.200 -0.011 0.000 0.796 143 S HN 0.498 nan 8.310 nan 0.000 0.498 144 G N 0.235 109.026 108.800 -0.016 0.000 2.159 144 G HA2 -0.221 3.742 3.960 0.005 0.000 0.256 144 G HA3 -0.221 3.742 3.960 0.005 0.000 0.256 144 G C 0.008 174.925 174.900 0.028 0.000 0.977 144 G CA 0.126 45.226 45.100 -0.001 0.000 0.652 144 G HN 0.841 nan 8.290 nan 0.000 0.531 145 V N 2.024 121.964 119.914 0.043 0.000 2.333 145 V HA 0.451 4.574 4.120 0.005 0.000 0.274 145 V C 0.581 176.688 176.094 0.022 0.000 1.028 145 V CA -0.099 62.232 62.300 0.052 0.000 0.851 145 V CB 1.327 33.184 31.823 0.055 0.000 1.000 145 V HN 0.487 nan 8.190 nan 0.000 0.456 146 K N 6.275 126.689 120.400 0.023 0.000 2.299 146 K HA 0.651 4.974 4.320 0.005 0.000 0.268 146 K C -1.002 175.599 176.600 0.002 0.000 1.075 146 K CA -0.546 55.748 56.287 0.012 0.000 0.936 146 K CB 1.008 33.515 32.500 0.012 0.000 1.228 146 K HN 0.469 nan 8.250 nan 0.000 0.454 147 L N 2.586 123.805 121.223 -0.007 0.000 2.357 147 L HA 0.296 4.639 4.340 0.005 0.000 0.273 147 L C 0.890 177.726 176.870 -0.057 0.000 1.080 147 L CA -0.714 54.107 54.840 -0.033 0.000 0.803 147 L CB 1.478 43.533 42.059 -0.006 0.000 1.174 147 L HN 0.755 nan 8.230 nan 0.000 0.443 148 T N -1.378 113.110 114.554 -0.110 0.000 2.824 148 T HA 0.209 4.562 4.350 0.005 0.000 0.277 148 T C 0.833 175.471 174.700 -0.104 0.000 0.975 148 T CA -0.737 61.301 62.100 -0.103 0.000 0.966 148 T CB 1.129 69.921 68.868 -0.126 0.000 1.054 148 T HN 0.448 nan 8.240 nan 0.000 0.533 149 L N 0.515 121.683 121.223 -0.092 0.000 2.046 149 L HA 0.013 4.356 4.340 0.005 0.000 0.208 149 L C 1.940 178.769 176.870 -0.069 0.000 1.077 149 L CA 1.940 56.733 54.840 -0.078 0.000 0.747 149 L CB -1.203 40.797 42.059 -0.099 0.000 0.896 149 L HN 0.688 nan 8.230 nan 0.000 0.432 150 D N -0.675 119.667 120.400 -0.096 0.000 2.123 150 D HA -0.214 4.428 4.640 0.005 0.000 0.196 150 D C 2.209 178.424 176.300 -0.141 0.000 0.992 150 D CA 1.415 55.358 54.000 -0.095 0.000 0.833 150 D CB -0.110 40.625 40.800 -0.109 0.000 0.954 150 D HN 0.541 nan 8.370 nan 0.000 0.455 151 Q N -0.102 119.521 119.800 -0.294 0.000 2.079 151 Q HA -0.055 4.288 4.340 0.005 0.000 0.200 151 Q C 2.483 178.446 176.000 -0.061 0.000 0.974 151 Q CA 0.669 56.145 55.803 -0.545 0.000 0.840 151 Q CB 0.035 28.227 28.738 -0.909 0.000 0.898 151 Q HN 0.355 nan 8.270 nan 0.000 0.430 152 I N 1.247 121.798 120.570 -0.032 0.000 2.226 152 I HA -0.279 3.893 4.170 0.005 0.000 0.245 152 I C 1.812 177.958 176.117 0.048 0.000 1.100 152 I CA 0.771 62.089 61.300 0.030 0.000 1.374 152 I CB -0.344 37.660 38.000 0.007 0.000 1.057 152 I HN 0.237 nan 8.210 nan 0.000 0.413 153 N N 0.443 119.191 118.700 0.080 0.000 2.104 153 N HA -0.145 4.598 4.740 0.005 0.000 0.190 153 N C 1.846 177.434 175.510 0.130 0.000 1.024 153 N CA 1.819 54.976 53.050 0.179 0.000 0.853 153 N CB -0.632 37.965 38.487 0.183 0.000 1.008 153 N HN 0.319 nan 8.380 nan 0.000 0.424 154 T N 2.043 116.681 114.554 0.140 0.000 2.746 154 T HA 0.004 4.357 4.350 0.005 0.000 0.267 154 T C 2.171 176.966 174.700 0.159 0.000 1.039 154 T CA 0.607 62.823 62.100 0.193 0.000 1.142 154 T CB -0.208 68.870 68.868 0.350 0.000 0.866 154 T HN 0.131 nan 8.240 nan 0.000 0.444 155 L N 1.372 122.697 121.223 0.171 0.000 2.017 155 L HA -0.083 4.260 4.340 0.005 0.000 0.208 155 L C 2.768 179.587 176.870 -0.084 0.000 1.073 155 L CA 1.190 56.038 54.840 0.014 0.000 0.745 155 L CB -0.805 41.234 42.059 -0.032 0.000 0.894 155 L HN 0.255 nan 8.230 nan 0.000 0.432 156 V N -3.479 116.372 119.914 -0.105 0.000 3.078 156 V HA -0.125 3.997 4.120 0.005 0.000 0.265 156 V C 2.061 178.067 176.094 -0.146 0.000 1.122 156 V CA 1.743 63.933 62.300 -0.183 0.000 1.141 156 V CB -1.269 30.345 31.823 -0.349 0.000 0.735 156 V HN 0.618 nan 8.190 nan 0.000 0.498 157 T N -2.261 112.259 114.554 -0.057 0.000 3.086 157 T HA 0.369 4.722 4.350 0.005 0.000 0.250 157 T C 0.602 175.307 174.700 0.008 0.000 1.074 157 T CA -0.262 61.839 62.100 0.001 0.000 0.988 157 T CB -0.433 68.479 68.868 0.073 0.000 0.988 157 T HN 0.421 nan 8.240 nan 0.000 0.530 158 L N 2.186 123.406 121.223 -0.005 0.000 2.485 158 L HA 0.261 4.603 4.340 0.005 0.000 0.275 158 L C -2.167 174.704 176.870 0.001 0.000 1.207 158 L CA -1.921 52.920 54.840 0.003 0.000 0.855 158 L CB -0.072 41.983 42.059 -0.008 0.000 1.114 158 L HN -0.006 nan 8.230 nan 0.000 0.485 159 P HA 0.068 nan 4.420 nan 0.000 0.264 159 P C 0.651 177.956 177.300 0.009 0.000 1.193 159 P CA 0.696 63.802 63.100 0.010 0.000 0.763 159 P CB 0.821 32.527 31.700 0.011 0.000 0.810 160 G N 1.430 110.235 108.800 0.009 0.000 2.213 160 G HA2 -0.200 3.762 3.960 0.005 0.000 0.236 160 G HA3 -0.200 3.762 3.960 0.005 0.000 0.236 160 G C 0.024 174.933 174.900 0.015 0.000 0.991 160 G CA -0.260 44.848 45.100 0.014 0.000 0.629 160 G HN 0.520 nan 8.290 nan 0.000 0.517 161 V N 1.326 121.240 119.914 -0.000 0.000 2.461 161 V HA 0.612 4.734 4.120 0.005 0.000 0.275 161 V C 1.381 177.467 176.094 -0.012 0.000 1.047 161 V CA 0.894 63.187 62.300 -0.012 0.000 0.955 161 V CB 1.391 33.180 31.823 -0.056 0.000 0.988 161 V HN 0.700 nan 8.190 nan 0.000 0.471 162 G N 2.895 111.699 108.800 0.007 0.000 3.228 162 G HA2 0.663 4.625 3.960 0.005 0.000 0.245 162 G HA3 0.663 4.625 3.960 0.005 0.000 0.245 162 G C 0.126 175.020 174.900 -0.009 0.000 1.051 162 G CA 0.693 45.795 45.100 0.004 0.000 0.809 162 G HN 1.076 nan 8.290 nan 0.000 0.531 163 A N -0.666 122.152 122.820 -0.005 0.000 2.544 163 A HA 0.688 5.011 4.320 0.005 0.000 0.291 163 A C -2.478 175.110 177.584 0.006 0.000 1.055 163 A CA -0.583 51.437 52.037 -0.029 0.000 0.651 163 A CB 1.173 20.191 19.000 0.030 0.000 1.296 163 A HN 0.802 nan 8.150 nan 0.000 0.431 164 L N 0.308 121.524 121.223 -0.011 0.000 2.438 164 L HA 0.670 5.013 4.340 0.005 0.000 0.270 164 L C -0.488 176.464 176.870 0.138 0.000 0.972 164 L CA -0.245 54.622 54.840 0.046 0.000 0.831 164 L CB 1.777 43.823 42.059 -0.022 0.000 1.273 164 L HN 0.708 nan 8.230 nan 0.000 0.405 165 K N 3.694 124.199 120.400 0.176 0.000 2.268 165 K HA 0.345 4.667 4.320 0.005 0.000 0.276 165 K C -0.760 175.917 176.600 0.129 0.000 1.080 165 K CA -0.485 55.874 56.287 0.121 0.000 0.910 165 K CB 0.889 33.263 32.500 -0.210 0.000 1.163 165 K HN 0.703 nan 8.250 nan 0.000 0.465 166 Q N 3.077 122.930 119.800 0.089 0.000 2.503 166 Q HA 0.139 4.482 4.340 0.005 0.000 0.227 166 Q C -1.197 174.808 176.000 0.008 0.000 1.109 166 Q CA -0.044 55.798 55.803 0.065 0.000 0.922 166 Q CB 0.968 29.736 28.738 0.050 0.000 1.249 166 Q HN 0.438 nan 8.270 nan 0.000 0.530 167 T N 2.751 117.294 114.554 -0.019 0.000 3.477 167 T HA 0.422 4.775 4.350 0.005 0.000 0.347 167 T C -0.934 173.636 174.700 -0.218 0.000 1.567 167 T CA -0.200 61.732 62.100 -0.279 0.000 1.169 167 T CB -0.059 68.652 68.868 -0.261 0.000 1.196 167 T HN 0.436 nan 8.240 nan 0.000 0.768 168 S N 0.852 116.544 115.700 -0.013 0.000 2.536 168 S HA 0.602 5.074 4.470 0.005 0.000 0.271 168 S C 0.939 175.755 174.600 0.359 0.000 1.134 168 S CA -0.538 57.800 58.200 0.229 0.000 0.897 168 S CB 1.468 64.742 63.200 0.122 0.000 1.094 168 S HN 0.494 nan 8.310 nan 0.000 0.473 169 G N 1.447 110.459 108.800 0.353 0.000 3.141 169 G HA2 0.131 4.094 3.960 0.005 0.000 0.218 169 G HA3 0.131 4.094 3.960 0.005 0.000 0.218 169 G C 0.042 175.021 174.900 0.132 0.000 1.170 169 G CA -0.128 45.100 45.100 0.213 0.000 0.769 169 G HN 0.680 nan 8.290 nan 0.000 0.546 170 D N 1.100 121.577 120.400 0.128 0.000 2.402 170 D HA 0.143 4.786 4.640 0.005 0.000 0.235 170 D C 1.411 177.777 176.300 0.110 0.000 1.226 170 D CA -0.329 53.736 54.000 0.108 0.000 0.918 170 D CB 0.518 41.373 40.800 0.091 0.000 1.043 170 D HN 0.078 nan 8.370 nan 0.000 0.506 171 L N 3.605 124.898 121.223 0.117 0.000 2.554 171 L HA -0.082 4.261 4.340 0.005 0.000 0.226 171 L C 1.585 178.550 176.870 0.158 0.000 1.137 171 L CA 0.126 55.032 54.840 0.111 0.000 0.863 171 L CB -0.312 41.800 42.059 0.087 0.000 0.985 171 L HN 0.445 nan 8.230 nan 0.000 0.451 172 Y N 1.199 121.512 120.300 0.022 0.000 2.206 172 Y HA -0.217 4.335 4.550 0.005 0.000 0.292 172 Y C 2.572 178.482 175.900 0.017 0.000 1.123 172 Y CA 1.525 59.634 58.100 0.015 0.000 1.142 172 Y CB -0.382 38.086 38.460 0.012 0.000 1.006 172 Y HN 0.179 nan 8.280 nan 0.000 0.518 173 Q N -0.448 119.310 119.800 -0.070 0.000 2.124 173 Q HA -0.231 4.112 4.340 0.005 0.000 0.202 173 Q C 2.274 178.236 176.000 -0.064 0.000 0.977 173 Q CA 1.902 57.603 55.803 -0.171 0.000 0.850 173 Q CB -0.197 28.485 28.738 -0.094 0.000 0.901 173 Q HN 0.528 nan 8.270 nan 0.000 0.429 174 M N 0.820 120.424 119.600 0.007 0.000 2.080 174 M HA -0.203 4.280 4.480 0.005 0.000 0.260 174 M C 1.924 178.234 176.300 0.017 0.000 1.068 174 M CA 1.788 57.101 55.300 0.021 0.000 1.109 174 M CB -0.275 32.350 32.600 0.041 0.000 1.342 174 M HN 0.198 nan 8.290 nan 0.000 0.405 175 E N -0.139 120.083 120.200 0.037 0.000 2.077 175 E HA -0.232 4.120 4.350 0.005 0.000 0.193 175 E C 1.914 178.521 176.600 0.012 0.000 0.989 175 E CA 1.684 58.110 56.400 0.044 0.000 0.800 175 E CB -0.262 29.499 29.700 0.102 0.000 0.746 175 E HN 0.742 nan 8.360 nan 0.000 0.452 176 Q N 0.031 119.806 119.800 -0.041 0.000 2.084 176 Q HA -0.113 4.230 4.340 0.005 0.000 0.202 176 Q C 2.469 178.441 176.000 -0.048 0.000 0.978 176 Q CA 1.504 57.254 55.803 -0.088 0.000 0.844 176 Q CB -0.100 28.498 28.738 -0.233 0.000 0.898 176 Q HN 0.366 nan 8.270 nan 0.000 0.426 177 I N 0.314 120.877 120.570 -0.012 0.000 2.252 177 I HA -0.259 3.913 4.170 0.005 0.000 0.245 177 I C 2.516 178.689 176.117 0.093 0.000 1.102 177 I CA 0.900 62.246 61.300 0.076 0.000 1.385 177 I CB -0.165 37.874 38.000 0.065 0.000 1.064 177 I HN 0.098 nan 8.210 nan 0.000 0.414 178 R N 1.607 122.129 120.500 0.038 0.000 2.075 178 R HA -0.176 4.167 4.340 0.005 0.000 0.232 178 R C 2.282 178.585 176.300 0.006 0.000 1.126 178 R CA 1.636 57.753 56.100 0.028 0.000 0.963 178 R CB -0.571 29.735 30.300 0.010 0.000 0.858 178 R HN 0.205 nan 8.270 nan 0.000 0.435 179 R N -0.075 120.416 120.500 -0.015 0.000 2.081 179 R HA -0.126 4.217 4.340 0.005 0.000 0.235 179 R C 1.914 178.160 176.300 -0.090 0.000 1.131 179 R CA 1.899 57.978 56.100 -0.036 0.000 0.960 179 R CB -0.269 30.015 30.300 -0.026 0.000 0.856 179 R HN 0.280 nan 8.270 nan 0.000 0.436 180 E N -0.385 119.721 120.200 -0.158 0.000 2.216 180 E HA -0.099 4.254 4.350 0.005 0.000 0.192 180 E C -0.345 175.910 176.600 -0.576 0.000 0.988 180 E CA 0.962 57.140 56.400 -0.371 0.000 0.834 180 E CB 0.317 29.730 29.700 -0.479 0.000 0.772 180 E HN 0.438 nan 8.360 nan 0.000 0.479 181 H N -0.742 118.315 119.070 -0.022 0.000 2.448 181 H HA 0.203 4.762 4.556 0.005 0.000 0.237 181 H C -2.080 173.232 175.328 -0.025 0.000 1.391 181 H CA -1.867 54.167 56.048 -0.022 0.000 1.477 181 H CB 1.300 31.046 29.762 -0.026 0.000 1.520 181 H HN 0.104 nan 8.280 nan 0.000 0.502 182 P HA -0.155 nan 4.420 nan 0.000 0.217 182 P C 0.825 178.137 177.300 0.021 0.000 1.148 182 P CA 1.383 64.495 63.100 0.019 0.000 0.834 182 P CB 0.493 32.195 31.700 0.004 0.000 0.783 183 D N -1.813 118.606 120.400 0.031 0.000 2.398 183 D HA 0.083 4.725 4.640 0.005 0.000 0.210 183 D C 0.556 176.853 176.300 -0.005 0.000 1.094 183 D CA -0.225 53.782 54.000 0.011 0.000 0.839 183 D CB 0.083 40.891 40.800 0.012 0.000 0.963 183 D HN 0.126 nan 8.370 nan 0.000 0.506 184 L N 1.807 123.033 121.223 0.005 0.000 2.453 184 L HA 0.038 4.381 4.340 0.005 0.000 0.272 184 L C -0.216 176.594 176.870 -0.099 0.000 1.182 184 L CA -0.036 54.776 54.840 -0.047 0.000 0.858 184 L CB 1.046 43.074 42.059 -0.052 0.000 1.120 184 L HN -0.294 nan 8.230 nan 0.000 0.474 185 V N 6.926 126.749 119.914 -0.152 0.000 2.415 185 V HA 0.134 4.257 4.120 0.005 0.000 0.267 185 V C 0.000 175.866 176.094 -0.381 0.000 1.042 185 V CA -0.180 61.953 62.300 -0.279 0.000 1.000 185 V CB 0.665 32.302 31.823 -0.309 0.000 1.015 185 V HN 0.572 nan 8.190 nan 0.000 0.478 186 L N 7.856 128.868 121.223 -0.352 0.000 2.345 186 L HA 0.533 4.875 4.340 0.005 0.000 0.274 186 L C -0.890 175.841 176.870 -0.230 0.000 0.999 186 L CA -0.298 54.390 54.840 -0.252 0.000 0.849 186 L CB 1.040 43.032 42.059 -0.111 0.000 1.220 186 L HN 0.500 nan 8.230 nan 0.000 0.422 187 Y N 3.049 123.338 120.300 -0.019 0.000 2.336 187 Y HA 0.316 4.869 4.550 0.005 0.000 0.335 187 Y C 0.767 176.660 175.900 -0.012 0.000 1.046 187 Y CA -0.373 57.717 58.100 -0.016 0.000 1.198 187 Y CB 0.550 38.962 38.460 -0.080 0.000 1.182 187 Y HN 0.650 nan 8.280 nan 0.000 0.502 188 N N 1.368 120.186 118.700 0.196 0.000 2.497 188 N HA 0.176 4.918 4.740 0.005 0.000 0.268 188 N C 0.987 176.569 175.510 0.120 0.000 1.171 188 N CA 0.497 53.638 53.050 0.151 0.000 0.948 188 N CB 0.944 39.540 38.487 0.181 0.000 1.069 188 N HN 0.870 nan 8.380 nan 0.000 0.460 189 G N 2.009 110.820 108.800 0.017 0.000 2.656 189 G HA2 -0.040 3.923 3.960 0.005 0.000 0.211 189 G HA3 -0.040 3.923 3.960 0.005 0.000 0.211 189 G C -0.394 174.408 174.900 -0.163 0.000 1.137 189 G CA 0.195 45.212 45.100 -0.139 0.000 0.802 189 G HN 0.538 nan 8.290 nan 0.000 0.527 190 Y N 2.180 122.534 120.300 0.091 0.000 2.404 190 Y HA 0.290 4.843 4.550 0.005 0.000 0.344 190 Y C 0.796 176.779 175.900 0.138 0.000 0.970 190 Y CA -1.684 56.468 58.100 0.087 0.000 1.180 190 Y CB 1.296 39.807 38.460 0.085 0.000 1.138 190 Y HN 0.010 nan 8.280 nan 0.000 0.510 191 D N 1.138 121.691 120.400 0.255 0.000 2.133 191 D HA -0.218 4.424 4.640 0.005 0.000 0.195 191 D C 1.728 178.239 176.300 0.351 0.000 0.997 191 D CA 1.559 55.704 54.000 0.242 0.000 0.840 191 D CB 0.041 40.916 40.800 0.124 0.000 0.947 191 D HN 0.695 nan 8.370 nan 0.000 0.452 192 E N 1.090 121.447 120.200 0.262 0.000 2.510 192 E HA -0.145 4.208 4.350 0.005 0.000 0.202 192 E C 1.723 178.437 176.600 0.191 0.000 1.072 192 E CA 0.551 57.068 56.400 0.194 0.000 0.883 192 E CB -0.474 29.285 29.700 0.099 0.000 0.818 192 E HN 0.562 nan 8.360 nan 0.000 0.548 193 I N -4.805 115.915 120.570 0.251 0.000 4.160 193 I HA 0.278 4.450 4.170 0.005 0.000 0.325 193 I C 1.338 177.609 176.117 0.257 0.000 1.455 193 I CA -0.753 60.671 61.300 0.207 0.000 1.142 193 I CB -0.220 37.875 38.000 0.159 0.000 1.262 193 I HN -0.258 nan 8.210 nan 0.000 0.483 194 F N 3.267 123.329 119.950 0.187 0.000 2.039 194 F HA -0.372 4.157 4.527 0.004 0.000 0.296 194 F C 2.553 178.437 175.800 0.139 0.000 1.119 194 F CA 2.765 60.883 58.000 0.195 0.000 1.211 194 F CB -0.378 38.817 39.000 0.325 0.000 0.956 194 F HN 0.241 nan 8.300 nan 0.000 0.496 195 A N -0.668 122.271 122.820 0.198 0.000 1.873 195 A HA -0.257 4.066 4.320 0.005 0.000 0.218 195 A C 2.362 179.930 177.584 -0.027 0.000 1.193 195 A CA 2.574 54.634 52.037 0.040 0.000 0.629 195 A CB -1.455 17.605 19.000 0.102 0.000 0.826 195 A HN 0.491 nan 8.150 nan 0.000 0.447 196 S N -0.643 115.073 115.700 0.026 0.000 2.399 196 S HA -0.031 4.441 4.470 0.005 0.000 0.231 196 S C 2.028 176.625 174.600 -0.005 0.000 1.022 196 S CA 1.016 59.227 58.200 0.017 0.000 0.983 196 S CB -0.598 62.629 63.200 0.044 0.000 0.803 196 S HN 0.807 nan 8.310 nan 0.000 0.480 197 G N 1.564 110.356 108.800 -0.013 0.000 2.408 197 G HA2 -0.101 3.862 3.960 0.005 0.000 0.217 197 G HA3 -0.101 3.862 3.960 0.005 0.000 0.217 197 G C 1.318 176.159 174.900 -0.098 0.000 1.150 197 G CA 0.448 45.532 45.100 -0.026 0.000 0.776 197 G HN 0.420 nan 8.290 nan 0.000 0.542 198 L N -0.448 120.651 121.223 -0.207 0.000 2.027 198 L HA 0.008 4.350 4.340 0.005 0.000 0.206 198 L C 2.679 179.485 176.870 -0.108 0.000 1.074 198 L CA 0.483 55.193 54.840 -0.218 0.000 0.745 198 L CB -0.433 41.427 42.059 -0.332 0.000 0.898 198 L HN 0.217 nan 8.230 nan 0.000 0.433 199 L N 0.348 121.525 121.223 -0.077 0.000 2.079 199 L HA -0.163 4.180 4.340 0.005 0.000 0.210 199 L C 2.514 179.373 176.870 -0.020 0.000 1.081 199 L CA 1.967 56.784 54.840 -0.037 0.000 0.752 199 L CB -0.605 41.442 42.059 -0.020 0.000 0.896 199 L HN 0.156 nan 8.230 nan 0.000 0.433 200 A N -1.746 121.066 122.820 -0.014 0.000 2.066 200 A HA 0.345 4.667 4.320 0.005 0.000 0.218 200 A C 1.878 179.463 177.584 0.003 0.000 1.157 200 A CA 1.148 53.190 52.037 0.009 0.000 0.670 200 A CB -0.457 18.560 19.000 0.028 0.000 0.804 200 A HN 0.681 nan 8.150 nan 0.000 0.453 201 G N -2.907 105.882 108.800 -0.019 0.000 3.254 201 G HA2 0.323 4.286 3.960 0.005 0.000 0.219 201 G HA3 0.323 4.286 3.960 0.005 0.000 0.219 201 G C 0.387 175.265 174.900 -0.038 0.000 0.964 201 G CA 0.083 45.171 45.100 -0.020 0.000 0.823 201 G HN 1.181 nan 8.290 nan 0.000 0.579 202 A N 1.182 123.970 122.820 -0.053 0.000 2.483 202 A HA 0.504 4.827 4.320 0.005 0.000 0.238 202 A C 0.915 178.448 177.584 -0.086 0.000 1.070 202 A CA 1.062 53.059 52.037 -0.066 0.000 0.770 202 A CB 0.272 19.231 19.000 -0.069 0.000 1.008 202 A HN 0.661 nan 8.150 nan 0.000 0.497 203 D N 0.027 120.378 120.400 -0.081 0.000 2.501 203 D HA 0.439 5.082 4.640 0.005 0.000 0.224 203 D C 0.344 176.633 176.300 -0.018 0.000 1.202 203 D CA 0.565 54.528 54.000 -0.062 0.000 0.829 203 D CB -0.017 40.744 40.800 -0.065 0.000 1.023 203 D HN 0.915 nan 8.370 nan 0.000 0.499 204 G N -1.706 107.109 108.800 0.025 0.000 2.348 204 G HA2 0.573 4.535 3.960 0.005 0.000 0.296 204 G HA3 0.573 4.535 3.960 0.005 0.000 0.296 204 G C -1.073 174.053 174.900 0.378 0.000 1.258 204 G CA -0.303 44.923 45.100 0.210 0.000 0.868 204 G HN 0.598 nan 8.290 nan 0.000 0.488 205 G N -1.308 107.831 108.800 0.566 0.000 2.601 205 G HA2 0.628 4.590 3.960 0.005 0.000 0.291 205 G HA3 0.628 4.590 3.960 0.005 0.000 0.291 205 G C -1.882 173.195 174.900 0.294 0.000 1.456 205 G CA -0.573 44.853 45.100 0.543 0.000 0.804 205 G HN 0.825 nan 8.290 nan 0.000 0.499 206 I N 0.506 121.024 120.570 -0.087 0.000 2.534 206 I HA 0.701 4.874 4.170 0.005 0.000 0.288 206 I C 0.216 175.852 176.117 -0.800 0.000 1.077 206 I CA -0.572 60.411 61.300 -0.529 0.000 1.051 206 I CB 2.397 39.919 38.000 -0.798 0.000 1.234 206 I HN 0.884 nan 8.210 nan 0.000 0.425 207 G N 2.092 110.049 108.800 -1.406 0.000 2.703 207 G HA2 0.339 4.302 3.960 0.005 0.000 0.294 207 G HA3 0.339 4.302 3.960 0.005 0.000 0.294 207 G C 0.258 174.649 174.900 -0.848 0.000 1.451 207 G CA 0.034 44.454 45.100 -1.135 0.000 0.869 207 G HN 0.592 nan 8.290 nan 0.000 0.516 208 S N -0.735 114.752 115.700 -0.354 0.000 2.387 208 S HA -0.145 4.328 4.470 0.005 0.000 0.226 208 S C 2.302 176.867 174.600 -0.058 0.000 1.026 208 S CA 2.261 60.382 58.200 -0.132 0.000 0.972 208 S CB -0.628 62.628 63.200 0.093 0.000 0.814 208 S HN 1.386 nan 8.310 nan 0.000 0.477 209 T N -1.771 112.764 114.554 -0.031 0.000 3.051 209 T HA 0.003 4.356 4.350 0.005 0.000 0.269 209 T C 1.360 176.175 174.700 0.192 0.000 1.127 209 T CA 0.425 62.584 62.100 0.097 0.000 1.107 209 T CB -0.772 68.191 68.868 0.159 0.000 0.898 209 T HN 0.381 nan 8.240 nan 0.000 0.517 210 Y N 2.388 122.605 120.300 -0.138 0.000 2.403 210 Y HA 0.058 4.611 4.550 0.004 0.000 0.291 210 Y C 2.395 178.270 175.900 -0.042 0.000 1.143 210 Y CA -0.505 57.516 58.100 -0.132 0.000 1.257 210 Y CB -1.067 37.268 38.460 -0.208 0.000 0.984 210 Y HN 0.349 nan 8.280 nan 0.000 0.550 211 N N 0.651 119.443 118.700 0.153 0.000 2.205 211 N HA -0.141 4.601 4.740 0.005 0.000 0.186 211 N C 1.686 177.345 175.510 0.249 0.000 1.015 211 N CA 1.914 55.066 53.050 0.171 0.000 0.862 211 N CB -0.122 38.437 38.487 0.120 0.000 0.986 211 N HN 0.569 nan 8.380 nan 0.000 0.429 212 I N -2.893 117.776 120.570 0.165 0.000 4.181 212 I HA 0.245 4.418 4.170 0.005 0.000 0.331 212 I C 0.984 177.049 176.117 -0.086 0.000 1.312 212 I CA 0.153 61.563 61.300 0.183 0.000 1.146 212 I CB 0.234 38.321 38.000 0.145 0.000 1.074 212 I HN -0.105 nan 8.210 nan 0.000 0.402 213 M N -0.429 118.974 119.600 -0.327 0.000 3.859 213 M HA 0.547 5.030 4.480 0.005 0.000 0.494 213 M C 0.973 176.768 176.300 -0.840 0.000 1.804 213 M CA -0.120 54.536 55.300 -1.072 0.000 0.670 213 M CB 0.177 32.313 32.600 -0.772 0.000 1.466 213 M HN -0.057 nan 8.290 nan 0.000 0.548 214 G N 1.776 110.354 108.800 -0.370 0.000 2.469 214 G HA2 -0.252 3.711 3.960 0.005 0.000 0.220 214 G HA3 -0.252 3.711 3.960 0.005 0.000 0.220 214 G C 0.947 175.718 174.900 -0.215 0.000 1.136 214 G CA 1.581 46.566 45.100 -0.192 0.000 0.759 214 G HN 0.952 nan 8.290 nan 0.000 0.562 215 W N 0.843 122.099 121.300 -0.072 0.000 2.392 215 W HA 0.081 4.744 4.660 0.004 0.000 0.279 215 W C 2.270 178.716 176.519 -0.121 0.000 1.225 215 W CA 0.597 57.890 57.345 -0.087 0.000 1.233 215 W CB -0.325 29.090 29.460 -0.075 0.000 1.122 215 W HN 0.050 nan 8.180 nan 0.000 0.561 216 R N -0.543 119.551 120.500 -0.677 0.000 2.092 216 R HA -0.136 4.207 4.340 0.005 0.000 0.231 216 R C 2.077 178.080 176.300 -0.494 0.000 1.119 216 R CA 1.845 57.627 56.100 -0.530 0.000 0.970 216 R CB -0.874 28.959 30.300 -0.778 0.000 0.864 216 R HN 0.282 nan 8.270 nan 0.000 0.440 217 Y N 0.916 120.944 120.300 -0.454 0.000 2.263 217 Y HA -0.132 4.421 4.550 0.005 0.000 0.292 217 Y C 2.592 178.365 175.900 -0.211 0.000 1.130 217 Y CA 0.871 58.624 58.100 -0.579 0.000 1.179 217 Y CB -0.136 37.565 38.460 -1.265 0.000 0.998 217 Y HN -0.008 nan 8.280 nan 0.000 0.532 218 Q N -0.413 119.363 119.800 -0.041 0.000 2.124 218 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 218 Q C 2.585 178.633 176.000 0.080 0.000 0.977 218 Q CA 1.403 57.237 55.803 0.052 0.000 0.850 218 Q CB -0.842 27.930 28.738 0.057 0.000 0.901 218 Q HN 0.609 nan 8.270 nan 0.000 0.429 219 G N 0.899 109.730 108.800 0.051 0.000 2.408 219 G HA2 -0.179 3.784 3.960 0.005 0.000 0.217 219 G HA3 -0.179 3.784 3.960 0.005 0.000 0.217 219 G C 1.545 176.486 174.900 0.068 0.000 1.150 219 G CA 0.346 45.481 45.100 0.059 0.000 0.776 219 G HN 0.262 nan 8.290 nan 0.000 0.542 220 I N 0.331 120.958 120.570 0.095 0.000 2.315 220 I HA -0.125 4.048 4.170 0.005 0.000 0.248 220 I C 2.730 178.941 176.117 0.157 0.000 1.117 220 I CA 0.309 61.699 61.300 0.150 0.000 1.404 220 I CB -0.144 38.028 38.000 0.285 0.000 1.071 220 I HN 0.015 nan 8.210 nan 0.000 0.419 221 V N 1.134 121.175 119.914 0.212 0.000 2.287 221 V HA -0.339 3.784 4.120 0.005 0.000 0.248 221 V C 2.540 178.682 176.094 0.080 0.000 1.053 221 V CA 2.096 64.480 62.300 0.141 0.000 1.027 221 V CB -0.704 31.221 31.823 0.170 0.000 0.646 221 V HN 0.423 nan 8.190 nan 0.000 0.447 222 K N 0.135 120.582 120.400 0.078 0.000 2.026 222 K HA -0.191 4.132 4.320 0.005 0.000 0.208 222 K C 2.246 178.871 176.600 0.042 0.000 1.048 222 K CA 1.603 57.922 56.287 0.053 0.000 0.929 222 K CB -0.412 32.118 32.500 0.050 0.000 0.713 222 K HN 0.399 nan 8.250 nan 0.000 0.439 223 A N 1.605 124.452 122.820 0.046 0.000 1.873 223 A HA -0.196 4.127 4.320 0.005 0.000 0.218 223 A C 2.185 179.785 177.584 0.027 0.000 1.193 223 A CA 1.782 53.840 52.037 0.035 0.000 0.629 223 A CB -0.890 18.132 19.000 0.037 0.000 0.826 223 A HN 0.361 nan 8.150 nan 0.000 0.447 224 L N -0.720 120.520 121.223 0.028 0.000 2.042 224 L HA -0.224 4.119 4.340 0.005 0.000 0.210 224 L C 2.681 179.558 176.870 0.011 0.000 1.076 224 L CA 2.004 56.853 54.840 0.014 0.000 0.749 224 L CB -0.493 41.567 42.059 0.002 0.000 0.893 224 L HN 0.525 nan 8.230 nan 0.000 0.432 225 K N 0.754 121.164 120.400 0.016 0.000 2.097 225 K HA -0.196 4.127 4.320 0.005 0.000 0.206 225 K C 1.500 178.107 176.600 0.012 0.000 1.049 225 K CA 1.497 57.792 56.287 0.013 0.000 0.933 225 K CB 0.064 32.575 32.500 0.019 0.000 0.717 225 K HN 0.338 nan 8.250 nan 0.000 0.442 226 E N -0.706 119.503 120.200 0.015 0.000 2.445 226 E HA 0.056 4.409 4.350 0.005 0.000 0.189 226 E C 0.316 176.923 176.600 0.011 0.000 1.069 226 E CA 0.263 56.670 56.400 0.013 0.000 0.871 226 E CB 0.355 30.064 29.700 0.015 0.000 0.991 226 E HN 0.581 nan 8.360 nan 0.000 0.481 227 G N 2.840 111.646 108.800 0.010 0.000 2.249 227 G HA2 -0.285 3.677 3.960 0.005 0.000 0.273 227 G HA3 -0.285 3.677 3.960 0.005 0.000 0.273 227 G C -0.141 174.764 174.900 0.009 0.000 1.036 227 G CA 0.622 45.727 45.100 0.008 0.000 0.824 227 G HN 0.325 nan 8.290 nan 0.000 0.504 228 D N -0.304 120.104 120.400 0.012 0.000 2.540 228 D HA 0.472 5.115 4.640 0.005 0.000 0.251 228 D C 1.652 177.960 176.300 0.014 0.000 1.159 228 D CA -0.864 53.144 54.000 0.013 0.000 0.974 228 D CB -0.108 40.701 40.800 0.014 0.000 0.996 228 D HN 0.040 nan 8.370 nan 0.000 0.512 229 I N 1.743 122.320 120.570 0.012 0.000 2.208 229 I HA -0.262 3.911 4.170 0.005 0.000 0.245 229 I C 2.345 178.471 176.117 0.014 0.000 1.097 229 I CA 1.117 62.424 61.300 0.013 0.000 1.363 229 I CB -0.525 37.481 38.000 0.010 0.000 1.051 229 I HN 0.368 nan 8.210 nan 0.000 0.413 230 Q N 0.422 120.229 119.800 0.012 0.000 2.062 230 Q HA -0.227 4.115 4.340 0.005 0.000 0.209 230 Q C 2.273 178.281 176.000 0.013 0.000 0.996 230 Q CA 2.883 58.693 55.803 0.012 0.000 0.859 230 Q CB -0.696 28.048 28.738 0.010 0.000 0.920 230 Q HN 0.505 nan 8.270 nan 0.000 0.415 231 T N 0.179 114.742 114.554 0.015 0.000 2.777 231 T HA -0.050 4.303 4.350 0.005 0.000 0.266 231 T C 1.701 176.412 174.700 0.018 0.000 1.040 231 T CA 1.210 63.319 62.100 0.016 0.000 1.141 231 T CB -0.598 68.281 68.868 0.018 0.000 0.868 231 T HN 0.477 nan 8.240 nan 0.000 0.444 232 A N 1.553 124.387 122.820 0.023 0.000 1.883 232 A HA -0.201 4.122 4.320 0.005 0.000 0.217 232 A C 2.289 179.890 177.584 0.030 0.000 1.186 232 A CA 1.629 53.686 52.037 0.033 0.000 0.624 232 A CB -0.661 18.361 19.000 0.036 0.000 0.822 232 A HN 0.547 nan 8.150 nan 0.000 0.444 233 Q N -0.648 119.166 119.800 0.023 0.000 2.079 233 Q HA -0.152 4.191 4.340 0.005 0.000 0.200 233 Q C 2.020 178.028 176.000 0.013 0.000 0.974 233 Q CA 1.309 57.124 55.803 0.021 0.000 0.840 233 Q CB -0.169 28.579 28.738 0.018 0.000 0.898 233 Q HN 0.423 nan 8.270 nan 0.000 0.430 234 K N 0.861 121.266 120.400 0.009 0.000 2.057 234 K HA -0.105 4.217 4.320 0.005 0.000 0.207 234 K C 2.091 178.685 176.600 -0.011 0.000 1.049 234 K CA 0.992 57.281 56.287 0.003 0.000 0.931 234 K CB -0.411 32.093 32.500 0.006 0.000 0.714 234 K HN 0.252 nan 8.250 nan 0.000 0.440 235 L N 0.745 121.957 121.223 -0.019 0.000 2.056 235 L HA -0.203 4.140 4.340 0.005 0.000 0.207 235 L C 2.723 179.537 176.870 -0.094 0.000 1.078 235 L CA 1.096 55.899 54.840 -0.063 0.000 0.749 235 L CB -0.343 41.675 42.059 -0.068 0.000 0.901 235 L HN 0.158 nan 8.230 nan 0.000 0.433 236 Q N -0.197 119.582 119.800 -0.036 0.000 2.079 236 Q HA -0.162 4.181 4.340 0.005 0.000 0.200 236 Q C 2.060 178.054 176.000 -0.009 0.000 0.974 236 Q CA 2.232 58.031 55.803 -0.007 0.000 0.840 236 Q CB -0.299 28.477 28.738 0.063 0.000 0.898 236 Q HN 0.313 nan 8.270 nan 0.000 0.430 237 T N 0.999 115.550 114.554 -0.005 0.000 2.746 237 T HA -0.121 4.231 4.350 0.005 0.000 0.267 237 T C 1.348 176.040 174.700 -0.013 0.000 1.039 237 T CA 1.399 63.499 62.100 -0.001 0.000 1.142 237 T CB -0.168 68.702 68.868 0.004 0.000 0.866 237 T HN 0.310 nan 8.240 nan 0.000 0.444 238 E N 0.525 120.706 120.200 -0.032 0.000 2.106 238 E HA -0.065 4.288 4.350 0.005 0.000 0.192 238 E C 2.539 179.104 176.600 -0.060 0.000 0.984 238 E CA 0.574 56.952 56.400 -0.037 0.000 0.806 238 E CB -0.603 29.073 29.700 -0.040 0.000 0.750 238 E HN 0.498 nan 8.360 nan 0.000 0.458 239 C N 1.332 120.569 119.300 -0.105 0.000 2.429 239 C HA -0.075 4.388 4.460 0.005 0.000 0.277 239 C C 2.333 177.318 174.990 -0.009 0.000 1.262 239 C CA 0.563 59.515 59.018 -0.110 0.000 1.733 239 C CB -1.055 26.564 27.740 -0.202 0.000 2.010 239 C HN 0.402 nan 8.230 nan 0.000 0.483 240 N N 0.817 119.521 118.700 0.007 0.000 2.331 240 N HA -0.066 4.677 4.740 0.005 0.000 0.180 240 N C 1.668 177.186 175.510 0.013 0.000 1.019 240 N CA 0.896 53.961 53.050 0.026 0.000 0.881 240 N CB -0.297 38.208 38.487 0.030 0.000 0.972 240 N HN 0.568 nan 8.380 nan 0.000 0.435 241 K N 0.044 120.447 120.400 0.005 0.000 2.097 241 K HA 0.008 4.331 4.320 0.005 0.000 0.205 241 K C 1.745 178.349 176.600 0.007 0.000 1.050 241 K CA 0.719 57.010 56.287 0.007 0.000 0.938 241 K CB -0.020 32.484 32.500 0.007 0.000 0.718 241 K HN -0.024 nan 8.250 nan 0.000 0.442 242 V N 1.605 121.522 119.914 0.005 0.000 2.379 242 V HA -0.205 3.918 4.120 0.005 0.000 0.245 242 V C 2.116 178.215 176.094 0.009 0.000 1.044 242 V CA 1.486 63.791 62.300 0.009 0.000 1.036 242 V CB -0.303 31.524 31.823 0.007 0.000 0.664 242 V HN 0.264 nan 8.190 nan 0.000 0.453 243 I N 0.117 120.699 120.570 0.020 0.000 2.286 243 I HA -0.230 3.942 4.170 0.005 0.000 0.248 243 I C 2.219 178.331 176.117 -0.008 0.000 1.115 243 I CA 1.416 62.727 61.300 0.019 0.000 1.392 243 I CB -0.438 37.591 38.000 0.048 0.000 1.065 243 I HN 0.317 nan 8.210 nan 0.000 0.418 244 D N 0.737 121.133 120.400 -0.007 0.000 2.106 244 D HA -0.215 4.428 4.640 0.005 0.000 0.191 244 D C 1.957 178.232 176.300 -0.043 0.000 0.997 244 D CA 1.253 55.242 54.000 -0.018 0.000 0.834 244 D CB -0.296 40.500 40.800 -0.006 0.000 0.956 244 D HN 0.159 nan 8.370 nan 0.000 0.448 245 L N 0.396 121.594 121.223 -0.042 0.000 2.017 245 L HA -0.090 4.253 4.340 0.005 0.000 0.208 245 L C 2.086 178.872 176.870 -0.140 0.000 1.073 245 L CA 1.457 56.248 54.840 -0.082 0.000 0.745 245 L CB -0.545 41.490 42.059 -0.040 0.000 0.894 245 L HN 0.070 nan 8.230 nan 0.000 0.432 246 L N -0.928 120.241 121.223 -0.089 0.000 2.127 246 L HA -0.241 4.101 4.340 0.005 0.000 0.211 246 L C 2.528 179.322 176.870 -0.127 0.000 1.089 246 L CA 1.334 56.115 54.840 -0.098 0.000 0.757 246 L CB -0.537 41.494 42.059 -0.047 0.000 0.899 246 L HN 0.325 nan 8.230 nan 0.000 0.434 247 I N -0.364 120.142 120.570 -0.106 0.000 2.315 247 I HA -0.253 3.919 4.170 0.005 0.000 0.248 247 I C 2.507 178.548 176.117 -0.127 0.000 1.117 247 I CA 1.199 62.439 61.300 -0.101 0.000 1.404 247 I CB -0.168 37.791 38.000 -0.067 0.000 1.071 247 I HN 0.221 nan 8.210 nan 0.000 0.419 248 K N 0.284 120.577 120.400 -0.179 0.000 2.057 248 K HA -0.155 4.167 4.320 0.005 0.000 0.206 248 K C 2.131 178.472 176.600 -0.432 0.000 1.050 248 K CA 2.081 58.214 56.287 -0.256 0.000 0.935 248 K CB -0.279 32.022 32.500 -0.332 0.000 0.715 248 K HN 0.450 nan 8.250 nan 0.000 0.439 249 T N -2.386 111.850 114.554 -0.529 0.000 3.014 249 T HA 0.143 4.496 4.350 0.005 0.000 0.263 249 T C 0.814 175.425 174.700 -0.149 0.000 1.078 249 T CA 0.430 62.265 62.100 -0.442 0.000 1.135 249 T CB 0.239 68.898 68.868 -0.347 0.000 0.895 249 T HN 0.292 nan 8.240 nan 0.000 0.480 250 G N 0.827 109.543 108.800 -0.139 0.000 3.363 250 G HA2 -0.043 3.919 3.960 0.005 0.000 0.685 250 G HA3 -0.043 3.919 3.960 0.005 0.000 0.685 250 G C 0.000 174.808 174.900 -0.154 0.000 1.199 250 G CA -0.110 44.928 45.100 -0.104 0.000 0.946 250 G HN 0.341 nan 8.290 nan 0.000 0.558 251 R N 1.259 121.614 120.500 -0.241 0.000 2.082 251 R HA -0.043 4.299 4.340 0.005 0.000 0.234 251 R C 2.340 178.571 176.300 -0.115 0.000 1.136 251 R CA 2.489 58.451 56.100 -0.230 0.000 0.935 251 R CB -0.307 29.796 30.300 -0.328 0.000 0.842 251 R HN 0.540 nan 8.270 nan 0.000 0.430 252 F N 1.108 120.984 119.950 -0.124 0.000 2.134 252 F HA -0.140 4.391 4.527 0.006 0.000 0.299 252 F C 2.421 178.120 175.800 -0.169 0.000 1.097 252 F CA 1.525 59.422 58.000 -0.173 0.000 1.264 252 F CB -0.908 37.920 39.000 -0.287 0.000 1.001 252 F HN 0.166 nan 8.300 nan 0.000 0.479 253 R N 0.249 120.737 120.500 -0.021 0.000 2.148 253 R HA 0.069 4.412 4.340 0.005 0.000 0.223 253 R C 2.365 178.654 176.300 -0.018 0.000 1.088 253 R CA 1.261 57.341 56.100 -0.033 0.000 0.985 253 R CB -1.390 28.887 30.300 -0.038 0.000 0.880 253 R HN 0.282 nan 8.270 nan 0.000 0.451 254 G N 2.013 110.801 108.800 -0.021 0.000 2.402 254 G HA2 -0.153 3.810 3.960 0.005 0.000 0.216 254 G HA3 -0.153 3.810 3.960 0.005 0.000 0.216 254 G C 1.539 176.445 174.900 0.011 0.000 1.162 254 G CA 0.458 45.551 45.100 -0.011 0.000 0.777 254 G HN 0.157 nan 8.290 nan 0.000 0.539 255 L N -0.050 121.187 121.223 0.023 0.000 2.046 255 L HA -0.040 4.303 4.340 0.005 0.000 0.208 255 L C 2.951 179.825 176.870 0.007 0.000 1.077 255 L CA 1.210 56.072 54.840 0.036 0.000 0.747 255 L CB -0.264 41.833 42.059 0.063 0.000 0.896 255 L HN 0.159 nan 8.230 nan 0.000 0.432 256 K N -0.713 119.678 120.400 -0.015 0.000 2.097 256 K HA -0.122 4.201 4.320 0.005 0.000 0.206 256 K C 2.068 178.625 176.600 -0.072 0.000 1.049 256 K CA 1.675 57.931 56.287 -0.052 0.000 0.933 256 K CB -0.210 32.252 32.500 -0.065 0.000 0.717 256 K HN 0.289 nan 8.250 nan 0.000 0.442 257 T N 0.952 115.459 114.554 -0.077 0.000 2.777 257 T HA -0.093 4.260 4.350 0.005 0.000 0.266 257 T C 2.015 176.614 174.700 -0.169 0.000 1.040 257 T CA 1.020 63.022 62.100 -0.163 0.000 1.141 257 T CB -0.123 68.699 68.868 -0.077 0.000 0.868 257 T HN -0.061 nan 8.240 nan 0.000 0.444 258 V N 1.611 121.526 119.914 0.002 0.000 2.295 258 V HA -0.116 4.007 4.120 0.005 0.000 0.246 258 V C 2.472 178.582 176.094 0.028 0.000 1.049 258 V CA 1.514 63.871 62.300 0.095 0.000 1.024 258 V CB -0.652 31.233 31.823 0.103 0.000 0.648 258 V HN 0.437 nan 8.190 nan 0.000 0.447 259 L N -0.489 120.715 121.223 -0.032 0.000 2.191 259 L HA -0.205 4.138 4.340 0.005 0.000 0.212 259 L C 2.524 179.319 176.870 -0.126 0.000 1.103 259 L CA 1.706 56.476 54.840 -0.116 0.000 0.769 259 L CB -0.730 41.256 42.059 -0.121 0.000 0.908 259 L HN 0.496 nan 8.230 nan 0.000 0.438 260 H N -0.797 118.143 119.070 -0.218 0.000 2.363 260 H HA -0.172 4.387 4.556 0.004 0.000 0.301 260 H C 1.863 177.091 175.328 -0.166 0.000 1.074 260 H CA 1.658 57.557 56.048 -0.248 0.000 1.354 260 H CB -0.082 29.454 29.762 -0.377 0.000 1.397 260 H HN 0.200 nan 8.280 nan 0.000 0.516 261 Y N -0.196 120.005 120.300 -0.165 0.000 2.509 261 Y HA -0.015 4.538 4.550 0.005 0.000 0.293 261 Y C 1.889 177.695 175.900 -0.157 0.000 1.133 261 Y CA 0.703 58.686 58.100 -0.194 0.000 1.283 261 Y CB -0.337 38.091 38.460 -0.053 0.000 1.001 261 Y HN 0.314 nan 8.280 nan 0.000 0.555 262 M N -0.596 118.990 119.600 -0.024 0.000 2.494 262 M HA 0.020 4.502 4.480 0.005 0.000 0.232 262 M C -0.223 175.995 176.300 -0.136 0.000 1.137 262 M CA 0.505 55.765 55.300 -0.067 0.000 1.012 262 M CB 0.198 32.723 32.600 -0.125 0.000 1.567 262 M HN 0.044 nan 8.290 nan 0.000 0.486 263 D N -0.621 119.683 120.400 -0.160 0.000 2.945 263 D HA -0.148 4.494 4.640 0.005 0.000 0.225 263 D C 0.789 177.000 176.300 -0.147 0.000 1.158 263 D CA 0.434 54.345 54.000 -0.148 0.000 0.805 263 D CB -1.392 39.353 40.800 -0.091 0.000 1.098 263 D HN 0.237 nan 8.370 nan 0.000 0.426 264 V N -0.826 118.961 119.914 -0.213 0.000 2.581 264 V HA 0.007 4.129 4.120 0.005 0.000 0.240 264 V C 1.228 177.243 176.094 -0.133 0.000 1.054 264 V CA 0.667 62.824 62.300 -0.238 0.000 1.076 264 V CB 0.656 32.181 31.823 -0.496 0.000 0.748 264 V HN 0.069 nan 8.190 nan 0.000 0.474 265 V N 0.792 120.648 119.914 -0.097 0.000 2.370 265 V HA 0.268 4.390 4.120 0.005 0.000 0.283 265 V C 1.190 177.339 176.094 0.093 0.000 1.023 265 V CA 0.148 62.429 62.300 -0.033 0.000 0.857 265 V CB 1.265 33.053 31.823 -0.058 0.000 0.985 265 V HN 0.340 nan 8.190 nan 0.000 0.443 266 S N 3.666 119.399 115.700 0.056 0.000 2.368 266 S HA -0.034 4.439 4.470 0.005 0.000 0.225 266 S C 0.584 175.193 174.600 0.015 0.000 1.030 266 S CA 1.009 59.267 58.200 0.097 0.000 0.999 266 S CB 0.112 63.331 63.200 0.033 0.000 0.844 266 S HN 0.554 nan 8.310 nan 0.000 0.459 267 V N 3.042 122.905 119.914 -0.085 0.000 2.482 267 V HA 0.302 4.425 4.120 0.005 0.000 0.295 267 V C -2.216 173.771 176.094 -0.180 0.000 1.026 267 V CA -1.566 60.620 62.300 -0.191 0.000 0.856 267 V CB 1.986 33.763 31.823 -0.077 0.000 1.001 267 V HN 0.105 nan 8.190 nan 0.000 0.424 268 P HA 0.173 nan 4.420 nan 0.000 0.255 268 P C -0.108 177.141 177.300 -0.085 0.000 1.427 268 P CA 0.066 63.058 63.100 -0.181 0.000 0.863 268 P CB 0.241 31.786 31.700 -0.259 0.000 1.444 269 L N -0.351 120.855 121.223 -0.028 0.000 2.379 269 L HA 0.353 4.695 4.340 0.005 0.000 0.269 269 L C 0.756 177.707 176.870 0.136 0.000 1.084 269 L CA -0.734 54.130 54.840 0.040 0.000 0.802 269 L CB 0.909 42.996 42.059 0.046 0.000 1.175 269 L HN -0.027 nan 8.230 nan 0.000 0.448 270 C N 0.862 120.232 119.300 0.116 0.000 2.401 270 C HA 0.473 4.936 4.460 0.005 0.000 0.356 270 C C 0.610 175.705 174.990 0.175 0.000 1.192 270 C CA -0.810 58.303 59.018 0.159 0.000 2.028 270 C CB 1.585 29.251 27.740 -0.123 0.000 2.344 270 C HN 0.742 nan 8.230 nan 0.000 0.525 271 R N 1.321 121.911 120.500 0.150 0.000 2.539 271 R HA 0.207 4.550 4.340 0.005 0.000 0.275 271 R C -0.022 176.379 176.300 0.169 0.000 1.077 271 R CA -0.351 55.740 56.100 -0.015 0.000 1.097 271 R CB 0.489 30.653 30.300 -0.227 0.000 1.018 271 R HN 0.539 nan 8.270 nan 0.000 0.483 272 K N 3.012 123.447 120.400 0.058 0.000 2.414 272 K HA 0.014 4.337 4.320 0.005 0.000 0.272 272 K C -1.348 175.264 176.600 0.021 0.000 0.993 272 K CA -0.927 55.393 56.287 0.054 0.000 0.964 272 K CB 0.378 32.883 32.500 0.009 0.000 0.925 272 K HN 0.501 nan 8.250 nan 0.000 0.487 273 P HA -0.052 nan 4.420 nan 0.000 0.239 273 P C -0.075 177.204 177.300 -0.036 0.000 1.184 273 P CA 0.254 63.318 63.100 -0.061 0.000 0.760 273 P CB 0.139 31.772 31.700 -0.112 0.000 0.884 274 F N 1.489 121.463 119.950 0.040 0.000 2.578 274 F HA 0.282 4.811 4.527 0.004 0.000 0.376 274 F C 1.852 177.676 175.800 0.039 0.000 1.085 274 F CA 0.581 58.613 58.000 0.053 0.000 1.260 274 F CB 0.126 39.181 39.000 0.091 0.000 1.095 274 F HN -0.083 nan 8.300 nan 0.000 0.573 275 G N 3.720 112.665 108.800 0.243 0.000 2.535 275 G HA2 0.597 4.560 3.960 0.005 0.000 0.303 275 G HA3 0.597 4.560 3.960 0.005 0.000 0.303 275 G C -2.584 172.399 174.900 0.138 0.000 1.237 275 G CA -1.227 43.962 45.100 0.147 0.000 0.986 275 G HN 0.429 nan 8.290 nan 0.000 0.494 276 P HA 0.312 nan 4.420 nan 0.000 0.279 276 P C -0.299 177.055 177.300 0.090 0.000 1.276 276 P CA -0.447 62.699 63.100 0.076 0.000 0.801 276 P CB 1.275 33.008 31.700 0.054 0.000 1.127 277 V N 1.515 121.480 119.914 0.085 0.000 2.637 277 V HA 0.004 4.126 4.120 0.005 0.000 0.296 277 V C 1.026 177.211 176.094 0.153 0.000 1.046 277 V CA 0.117 62.494 62.300 0.128 0.000 1.066 277 V CB 0.085 31.980 31.823 0.120 0.000 0.968 277 V HN 0.610 nan 8.190 nan 0.000 0.483 278 D N 3.555 124.089 120.400 0.223 0.000 2.417 278 D HA 0.001 4.643 4.640 0.005 0.000 0.250 278 D C 1.149 177.502 176.300 0.088 0.000 1.166 278 D CA 0.185 54.264 54.000 0.130 0.000 0.881 278 D CB 1.036 41.890 40.800 0.091 0.000 1.164 278 D HN 0.672 nan 8.370 nan 0.000 0.467 279 E N 2.496 122.717 120.200 0.034 0.000 2.267 279 E HA -0.232 4.120 4.350 0.005 0.000 0.197 279 E C 1.786 178.377 176.600 -0.016 0.000 0.998 279 E CA 0.885 57.305 56.400 0.034 0.000 0.830 279 E CB 0.096 29.811 29.700 0.025 0.000 0.751 279 E HN 0.586 nan 8.360 nan 0.000 0.491 280 K N -0.025 120.289 120.400 -0.143 0.000 2.360 280 K HA -0.165 4.158 4.320 0.005 0.000 0.201 280 K C 0.921 177.396 176.600 -0.207 0.000 1.046 280 K CA 1.217 57.368 56.287 -0.226 0.000 0.945 280 K CB -0.101 32.176 32.500 -0.372 0.000 0.750 280 K HN 0.167 nan 8.250 nan 0.000 0.464 281 Y N 1.271 121.599 120.300 0.046 0.000 2.482 281 Y HA 0.211 4.764 4.550 0.005 0.000 0.270 281 Y C 1.786 177.730 175.900 0.073 0.000 1.152 281 Y CA -0.342 57.790 58.100 0.053 0.000 1.292 281 Y CB -0.021 38.471 38.460 0.053 0.000 1.070 281 Y HN -0.083 nan 8.280 nan 0.000 0.528 282 L N 0.274 121.621 121.223 0.206 0.000 2.042 282 L HA -0.164 4.179 4.340 0.005 0.000 0.210 282 L C -0.404 176.532 176.870 0.110 0.000 1.076 282 L CA 1.304 56.262 54.840 0.196 0.000 0.749 282 L CB -1.722 40.444 42.059 0.178 0.000 0.893 282 L HN 0.149 nan 8.230 nan 0.000 0.432 283 P HA -0.184 nan 4.420 nan 0.000 0.215 283 P C 1.328 178.652 177.300 0.040 0.000 1.153 283 P CA 1.388 64.503 63.100 0.025 0.000 0.853 283 P CB 0.066 31.780 31.700 0.024 0.000 0.788 284 E N -0.803 119.451 120.200 0.090 0.000 2.072 284 E HA -0.107 4.246 4.350 0.005 0.000 0.191 284 E C 2.020 178.677 176.600 0.095 0.000 0.985 284 E CA 0.831 57.286 56.400 0.092 0.000 0.801 284 E CB -0.581 29.194 29.700 0.125 0.000 0.750 284 E HN 0.227 nan 8.360 nan 0.000 0.452 285 L N 0.921 122.227 121.223 0.138 0.000 2.093 285 L HA -0.170 4.173 4.340 0.005 0.000 0.208 285 L C 2.381 179.353 176.870 0.169 0.000 1.085 285 L CA 1.130 56.080 54.840 0.183 0.000 0.755 285 L CB -0.284 41.940 42.059 0.274 0.000 0.904 285 L HN 0.039 nan 8.230 nan 0.000 0.435 286 K N 0.125 120.534 120.400 0.014 0.000 2.057 286 K HA -0.130 4.193 4.320 0.005 0.000 0.207 286 K C 2.260 178.817 176.600 -0.073 0.000 1.049 286 K CA 1.352 57.503 56.287 -0.227 0.000 0.931 286 K CB -0.237 32.008 32.500 -0.425 0.000 0.714 286 K HN 0.265 nan 8.250 nan 0.000 0.440 287 A N 1.474 124.279 122.820 -0.025 0.000 1.902 287 A HA -0.164 4.159 4.320 0.005 0.000 0.217 287 A C 2.084 179.690 177.584 0.037 0.000 1.181 287 A CA 1.175 53.214 52.037 0.003 0.000 0.623 287 A CB -0.499 18.509 19.000 0.013 0.000 0.818 287 A HN 0.242 nan 8.150 nan 0.000 0.443 288 L N -0.181 121.079 121.223 0.061 0.000 2.017 288 L HA -0.050 4.293 4.340 0.005 0.000 0.208 288 L C 2.653 179.584 176.870 0.103 0.000 1.073 288 L CA 2.225 57.114 54.840 0.081 0.000 0.745 288 L CB -0.923 41.188 42.059 0.087 0.000 0.894 288 L HN 0.337 nan 8.230 nan 0.000 0.432 289 A N -0.863 122.027 122.820 0.117 0.000 1.908 289 A HA -0.305 4.018 4.320 0.005 0.000 0.218 289 A C 2.278 179.924 177.584 0.104 0.000 1.181 289 A CA 1.908 54.027 52.037 0.137 0.000 0.627 289 A CB -0.799 18.310 19.000 0.182 0.000 0.818 289 A HN 0.617 nan 8.150 nan 0.000 0.445 290 Q N -0.180 119.656 119.800 0.060 0.000 2.050 290 Q HA -0.243 4.100 4.340 0.005 0.000 0.202 290 Q C 2.232 178.267 176.000 0.059 0.000 0.980 290 Q CA 2.442 58.270 55.803 0.041 0.000 0.840 290 Q CB -0.481 28.262 28.738 0.009 0.000 0.898 290 Q HN 0.752 nan 8.270 nan 0.000 0.424 291 Q N -0.345 119.496 119.800 0.068 0.000 2.030 291 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 291 Q C 2.078 178.150 176.000 0.119 0.000 0.986 291 Q CA 1.851 57.702 55.803 0.078 0.000 0.843 291 Q CB -0.231 28.553 28.738 0.077 0.000 0.904 291 Q HN 0.562 nan 8.270 nan 0.000 0.420 292 L N -0.075 121.248 121.223 0.168 0.000 2.141 292 L HA -0.172 4.171 4.340 0.005 0.000 0.209 292 L C 2.643 179.650 176.870 0.229 0.000 1.094 292 L CA 0.850 55.859 54.840 0.281 0.000 0.763 292 L CB -0.293 41.966 42.059 0.334 0.000 0.908 292 L HN 0.357 nan 8.230 nan 0.000 0.437 293 M N -1.156 118.537 119.600 0.155 0.000 2.200 293 M HA -0.146 4.336 4.480 0.005 0.000 0.265 293 M C 2.215 178.535 176.300 0.033 0.000 1.066 293 M CA 1.312 56.674 55.300 0.104 0.000 1.127 293 M CB -0.164 32.491 32.600 0.091 0.000 1.379 293 M HN 0.231 nan 8.290 nan 0.000 0.420 294 Q N -0.046 119.774 119.800 0.033 0.000 2.245 294 Q HA -0.112 4.230 4.340 0.005 0.000 0.201 294 Q C 1.654 177.640 176.000 -0.025 0.000 0.955 294 Q CA 1.085 56.889 55.803 0.002 0.000 0.870 294 Q CB -0.286 28.459 28.738 0.012 0.000 0.945 294 Q HN 0.627 nan 8.270 nan 0.000 0.461 295 E N 0.385 120.581 120.200 -0.006 0.000 2.107 295 E HA -0.066 4.287 4.350 0.005 0.000 0.191 295 E C 0.699 177.164 176.600 -0.225 0.000 0.982 295 E CA 0.444 56.823 56.400 -0.036 0.000 0.809 295 E CB 0.503 30.270 29.700 0.110 0.000 0.756 295 E HN 0.014 nan 8.360 nan 0.000 0.459 296 R N 0.000 120.283 120.500 -0.361 0.000 2.786 296 R HA 0.000 4.343 4.340 0.005 0.000 0.208 296 R CA 0.000 55.734 56.100 -0.610 0.000 0.921 296 R CB 0.000 29.431 30.300 -1.448 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535