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 3nyi_1_A DATA FIRST_RESID 2 DATA SEQUENCE YKIVSDSACD LSKEYLEKHD VTIVPLSVSF DGETYYRDGV DITRDECYQR DATA SEQUENCE XVDDPKLFPK TSLPSVESYA DVFRSFVEQG FPVVCFTITT LFSGSYNSAI DATA SEQUENCE NAKSLVLEDY PDANICVIDS KQNTVTQALL IDQFVRXLED GLSFEQAXSK DATA SEQUENCE LDALXASARI FFTVGSLDYL KXGGRIGKVA TAATGKLGVK PVIIXKDGDI DATA SEQUENCE GLGGIGRNRN KLKNSVLQVA KKYLDENNKD NFIVSVGYGY DKEEGFEFXK DATA SEQUENCE EVESTLDVKL DSETNVAIGI VSAVHTGPYP IGLGVIRKYE TL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.828 175.900 -0.121 0.000 1.272 2 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 2 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 3 K N 3.725 124.032 120.400 -0.154 0.000 2.268 3 K HA 0.483 4.803 4.320 -0.000 0.000 0.276 3 K C -0.681 175.808 176.600 -0.186 0.000 1.080 3 K CA -0.232 55.765 56.287 -0.482 0.000 0.910 3 K CB 0.767 32.486 32.500 -1.301 0.000 1.163 3 K HN 0.580 nan 8.250 nan 0.000 0.465 4 I N 3.332 123.888 120.570 -0.023 0.000 2.416 4 I HA 0.113 4.282 4.170 -0.000 0.000 0.288 4 I C 0.119 176.326 176.117 0.150 0.000 1.051 4 I CA -0.593 60.788 61.300 0.135 0.000 1.375 4 I CB 0.889 39.028 38.000 0.232 0.000 1.407 4 I HN 0.040 nan 8.210 nan 0.000 0.516 5 V N 5.005 125.058 119.914 0.231 0.000 2.823 5 V HA 0.583 4.702 4.120 -0.000 0.000 0.312 5 V C -0.243 176.057 176.094 0.343 0.000 1.072 5 V CA -0.486 61.994 62.300 0.301 0.000 0.937 5 V CB 2.016 34.089 31.823 0.417 0.000 1.013 5 V HN 0.789 nan 8.190 nan 0.000 0.430 6 S N 1.184 117.060 115.700 0.293 0.000 2.588 6 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 6 S C -1.454 173.282 174.600 0.227 0.000 1.130 6 S CA -0.738 57.630 58.200 0.281 0.000 0.855 6 S CB 1.788 65.100 63.200 0.187 0.000 1.116 6 S HN 1.016 nan 8.310 nan 0.000 0.472 7 D N 1.102 121.643 120.400 0.234 0.000 2.358 7 D HA 0.223 4.862 4.640 -0.000 0.000 0.244 7 D C 1.225 177.578 176.300 0.089 0.000 1.163 7 D CA -0.097 53.989 54.000 0.144 0.000 0.945 7 D CB 0.478 41.396 40.800 0.197 0.000 1.152 7 D HN 0.390 nan 8.370 nan 0.000 0.451 8 S N -0.824 114.905 115.700 0.048 0.000 2.603 8 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 8 S C 1.732 176.353 174.600 0.036 0.000 0.972 8 S CA 0.119 58.342 58.200 0.037 0.000 0.935 8 S CB -0.631 62.584 63.200 0.025 0.000 0.769 8 S HN 0.635 nan 8.310 nan 0.000 0.536 9 A N 1.141 123.991 122.820 0.050 0.000 2.121 9 A HA -0.018 4.301 4.320 -0.000 0.000 0.218 9 A C 2.329 179.920 177.584 0.012 0.000 1.154 9 A CA 1.010 53.071 52.037 0.040 0.000 0.679 9 A CB -1.493 17.547 19.000 0.067 0.000 0.795 9 A HN 1.000 nan 8.150 nan 0.000 0.458 10 C N -2.126 117.177 119.300 0.005 0.000 2.448 10 C HA 0.080 4.540 4.460 -0.000 0.000 0.280 10 C C 0.709 175.660 174.990 -0.065 0.000 1.398 10 C CA 0.344 59.338 59.018 -0.040 0.000 1.774 10 C CB -0.729 26.979 27.740 -0.053 0.000 1.888 10 C HN 0.626 nan 8.230 nan 0.000 0.519 11 D N -0.057 120.318 120.400 -0.041 0.000 3.012 11 D HA -0.153 4.486 4.640 -0.000 0.000 0.222 11 D C -0.090 176.170 176.300 -0.067 0.000 1.167 11 D CA 0.840 54.811 54.000 -0.049 0.000 0.854 11 D CB -1.756 39.002 40.800 -0.071 0.000 1.107 11 D HN 0.628 nan 8.370 nan 0.000 0.421 12 L N 0.938 122.113 121.223 -0.080 0.000 2.485 12 L HA 0.046 4.386 4.340 -0.000 0.000 0.275 12 L C 1.475 178.346 176.870 0.002 0.000 1.207 12 L CA 0.216 54.991 54.840 -0.109 0.000 0.855 12 L CB 0.534 42.488 42.059 -0.174 0.000 1.114 12 L HN 0.130 nan 8.230 nan 0.000 0.485 13 S N 2.992 118.719 115.700 0.046 0.000 2.573 13 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 13 S C 1.123 175.803 174.600 0.133 0.000 1.346 13 S CA -0.619 57.639 58.200 0.098 0.000 1.034 13 S CB 0.976 64.253 63.200 0.128 0.000 0.879 13 S HN 0.535 nan 8.310 nan 0.000 0.528 14 K N 1.930 122.391 120.400 0.101 0.000 2.044 14 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 14 K C 2.071 178.734 176.600 0.105 0.000 1.049 14 K CA 2.150 58.493 56.287 0.093 0.000 0.927 14 K CB -0.705 31.836 32.500 0.068 0.000 0.713 14 K HN 0.817 nan 8.250 nan 0.000 0.443 15 E N -0.556 119.708 120.200 0.106 0.000 2.085 15 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 15 E C 2.039 178.702 176.600 0.104 0.000 0.994 15 E CA 1.286 57.737 56.400 0.086 0.000 0.801 15 E CB -0.287 29.464 29.700 0.085 0.000 0.743 15 E HN 0.361 nan 8.360 nan 0.000 0.453 16 Y N 1.401 121.743 120.300 0.070 0.000 2.181 16 Y HA -0.193 4.356 4.550 -0.000 0.000 0.288 16 Y C 2.053 178.034 175.900 0.134 0.000 1.146 16 Y CA 1.247 59.428 58.100 0.136 0.000 1.164 16 Y CB -0.028 38.521 38.460 0.149 0.000 0.982 16 Y HN -0.054 nan 8.280 nan 0.000 0.515 17 L N 0.066 121.486 121.223 0.327 0.000 2.012 17 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 17 L C 2.520 179.451 176.870 0.102 0.000 1.073 17 L CA 2.047 57.027 54.840 0.234 0.000 0.748 17 L CB -0.670 41.493 42.059 0.175 0.000 0.891 17 L HN 0.310 nan 8.230 nan 0.000 0.431 18 E N 0.728 120.958 120.200 0.050 0.000 2.047 18 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 18 E C 2.264 178.816 176.600 -0.080 0.000 0.987 18 E CA 1.266 57.665 56.400 -0.001 0.000 0.799 18 E CB 0.067 29.767 29.700 -0.000 0.000 0.752 18 E HN 0.278 nan 8.360 nan 0.000 0.449 19 K N -0.478 119.816 120.400 -0.176 0.000 2.063 19 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 19 K C 1.394 177.701 176.600 -0.487 0.000 1.048 19 K CA 1.622 57.679 56.287 -0.383 0.000 0.928 19 K CB -0.029 32.117 32.500 -0.590 0.000 0.713 19 K HN 0.314 nan 8.250 nan 0.000 0.442 20 H N -0.511 118.427 119.070 -0.220 0.000 2.542 20 H HA 0.045 4.601 4.556 -0.000 0.000 0.283 20 H C -0.368 174.925 175.328 -0.058 0.000 1.059 20 H CA 0.352 56.288 56.048 -0.187 0.000 1.162 20 H CB 0.433 29.976 29.762 -0.365 0.000 1.539 20 H HN 0.336 nan 8.280 nan 0.000 0.543 21 D N 1.008 121.432 120.400 0.040 0.000 2.705 21 D HA -0.164 4.476 4.640 -0.000 0.000 0.240 21 D C -0.824 175.518 176.300 0.069 0.000 1.137 21 D CA 0.202 54.223 54.000 0.035 0.000 0.677 21 D CB -1.344 39.448 40.800 -0.013 0.000 1.049 21 D HN 0.040 nan 8.370 nan 0.000 0.427 22 V N 1.033 121.028 119.914 0.135 0.000 2.427 22 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 22 V C 0.955 177.145 176.094 0.160 0.000 1.034 22 V CA -0.308 62.091 62.300 0.166 0.000 0.893 22 V CB 2.018 33.986 31.823 0.241 0.000 0.982 22 V HN 0.252 nan 8.190 nan 0.000 0.452 23 T N 6.109 120.770 114.554 0.179 0.000 2.829 23 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 23 T C -0.329 174.479 174.700 0.180 0.000 0.990 23 T CA -0.313 61.911 62.100 0.206 0.000 1.028 23 T CB 0.973 70.048 68.868 0.345 0.000 0.951 23 T HN 0.259 nan 8.240 nan 0.000 0.460 24 I N 3.409 124.055 120.570 0.125 0.000 2.377 24 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 24 I C -0.070 176.065 176.117 0.030 0.000 0.987 24 I CA -0.961 60.392 61.300 0.088 0.000 1.185 24 I CB 1.550 39.590 38.000 0.066 0.000 1.341 24 I HN 0.325 nan 8.210 nan 0.000 0.455 25 V N 8.753 128.658 119.914 -0.014 0.000 2.333 25 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 25 V C -2.111 173.888 176.094 -0.158 0.000 1.028 25 V CA -1.597 60.596 62.300 -0.179 0.000 0.851 25 V CB 1.334 32.871 31.823 -0.475 0.000 1.000 25 V HN 0.574 nan 8.190 nan 0.000 0.456 26 P HA 0.308 nan 4.420 nan 0.000 0.279 26 P C -0.461 176.796 177.300 -0.072 0.000 1.239 26 P CA -0.388 62.675 63.100 -0.063 0.000 0.789 26 P CB 1.046 32.726 31.700 -0.033 0.000 0.933 27 L N 1.720 122.932 121.223 -0.019 0.000 2.479 27 L HA 0.334 4.674 4.340 -0.000 0.000 0.248 27 L C 1.064 177.951 176.870 0.029 0.000 1.205 27 L CA 0.616 55.460 54.840 0.006 0.000 0.817 27 L CB 0.123 42.206 42.059 0.040 0.000 1.162 27 L HN 0.364 nan 8.230 nan 0.000 0.486 28 S N -0.905 114.832 115.700 0.062 0.000 2.600 28 S HA 0.745 5.214 4.470 -0.000 0.000 0.300 28 S C -1.232 173.450 174.600 0.137 0.000 1.087 28 S CA -0.572 57.699 58.200 0.119 0.000 0.965 28 S CB 2.268 65.564 63.200 0.160 0.000 1.089 28 S HN 0.386 nan 8.310 nan 0.000 0.496 29 V N 1.324 121.270 119.914 0.054 0.000 2.823 29 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 29 V C -0.788 175.020 176.094 -0.476 0.000 1.072 29 V CA -0.275 61.916 62.300 -0.182 0.000 0.937 29 V CB 2.159 33.819 31.823 -0.272 0.000 1.013 29 V HN 0.849 nan 8.190 nan 0.000 0.430 30 S N 3.876 119.080 115.700 -0.826 0.000 2.538 30 S HA 0.631 5.101 4.470 -0.000 0.000 0.288 30 S C -0.237 173.901 174.600 -0.771 0.000 1.108 30 S CA -0.450 57.166 58.200 -0.974 0.000 0.971 30 S CB 1.462 63.671 63.200 -1.651 0.000 1.041 30 S HN 0.583 nan 8.310 nan 0.000 0.483 31 F N 1.800 121.664 119.950 -0.143 0.000 2.582 31 F HA 0.196 4.723 4.527 -0.001 0.000 0.290 31 F C 1.806 177.563 175.800 -0.071 0.000 1.115 31 F CA 0.134 58.088 58.000 -0.076 0.000 1.445 31 F CB 0.161 39.148 39.000 -0.022 0.000 1.126 31 F HN 0.639 nan 8.300 nan 0.000 0.574 32 D N -1.763 118.665 120.400 0.047 0.000 2.433 32 D HA 0.227 4.867 4.640 -0.000 0.000 0.211 32 D C 1.845 178.127 176.300 -0.030 0.000 1.114 32 D CA 0.707 54.722 54.000 0.025 0.000 0.837 32 D CB -0.004 40.823 40.800 0.046 0.000 0.984 32 D HN 0.223 nan 8.370 nan 0.000 0.505 33 G N 0.172 108.896 108.800 -0.127 0.000 2.179 33 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.260 33 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.260 33 G C 0.982 175.895 174.900 0.022 0.000 0.977 33 G CA 0.633 45.686 45.100 -0.079 0.000 0.641 33 G HN 0.350 nan 8.290 nan 0.000 0.533 34 E N -0.347 119.842 120.200 -0.018 0.000 2.280 34 E HA 0.127 4.476 4.350 -0.000 0.000 0.197 34 E C 0.872 177.509 176.600 0.062 0.000 0.913 34 E CA 0.995 57.426 56.400 0.051 0.000 0.995 34 E CB -0.148 29.567 29.700 0.025 0.000 0.991 34 E HN 0.328 nan 8.360 nan 0.000 0.484 35 T N 1.866 116.378 114.554 -0.070 0.000 2.806 35 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 35 T C -0.757 173.690 174.700 -0.422 0.000 0.966 35 T CA -0.132 61.865 62.100 -0.172 0.000 1.060 35 T CB 0.268 69.017 68.868 -0.198 0.000 0.927 35 T HN -0.114 nan 8.240 nan 0.000 0.485 36 Y N 1.594 121.608 120.300 -0.477 0.000 2.446 36 Y HA 0.552 5.101 4.550 -0.001 0.000 0.338 36 Y C -0.660 174.865 175.900 -0.625 0.000 1.055 36 Y CA -1.162 56.662 58.100 -0.458 0.000 1.101 36 Y CB 1.405 39.729 38.460 -0.226 0.000 1.221 36 Y HN 0.552 nan 8.280 nan 0.000 0.460 37 Y N 0.940 121.290 120.300 0.083 0.000 2.361 37 Y HA 0.500 5.050 4.550 -0.000 0.000 0.337 37 Y C -0.146 175.783 175.900 0.048 0.000 0.965 37 Y CA -1.528 56.607 58.100 0.059 0.000 1.091 37 Y CB 1.340 39.833 38.460 0.055 0.000 1.182 37 Y HN 0.355 nan 8.280 nan 0.000 0.450 38 R N 1.677 122.281 120.500 0.173 0.000 2.449 38 R HA 0.013 4.353 4.340 -0.000 0.000 0.296 38 R C -0.427 175.930 176.300 0.095 0.000 1.047 38 R CA -0.275 55.883 56.100 0.097 0.000 1.018 38 R CB 0.224 30.553 30.300 0.049 0.000 0.962 38 R HN 0.603 nan 8.270 nan 0.000 0.428 39 D N 2.281 122.722 120.400 0.069 0.000 2.570 39 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 39 D C 1.294 177.625 176.300 0.052 0.000 1.171 39 D CA 1.893 55.928 54.000 0.059 0.000 0.879 39 D CB 0.398 41.223 40.800 0.042 0.000 1.143 39 D HN 0.716 nan 8.370 nan 0.000 0.511 40 G N 2.083 110.918 108.800 0.057 0.000 2.328 40 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 40 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 40 G C 1.064 175.991 174.900 0.044 0.000 1.014 40 G CA 0.472 45.601 45.100 0.049 0.000 0.620 40 G HN 0.539 nan 8.290 nan 0.000 0.530 41 V N 0.462 120.406 119.914 0.049 0.000 2.490 41 V HA 0.134 4.254 4.120 -0.000 0.000 0.238 41 V C 2.014 178.142 176.094 0.057 0.000 1.056 41 V CA 2.021 64.347 62.300 0.045 0.000 1.075 41 V CB -0.113 31.731 31.823 0.035 0.000 0.746 41 V HN 0.290 nan 8.190 nan 0.000 0.479 42 D N -0.543 119.911 120.400 0.089 0.000 2.350 42 D HA 0.313 4.952 4.640 -0.000 0.000 0.213 42 D C 0.267 176.601 176.300 0.057 0.000 1.031 42 D CA 0.597 54.670 54.000 0.121 0.000 0.861 42 D CB 1.611 42.561 40.800 0.250 0.000 0.926 42 D HN 0.357 nan 8.370 nan 0.000 0.520 43 I N -0.057 120.540 120.570 0.045 0.000 2.882 43 I HA 0.111 4.281 4.170 -0.000 0.000 0.298 43 I C -1.198 174.940 176.117 0.035 0.000 1.462 43 I CA -0.505 60.793 61.300 -0.004 0.000 1.000 43 I CB 2.248 40.238 38.000 -0.017 0.000 1.340 43 I HN -0.176 nan 8.210 nan 0.000 0.462 44 T N 2.316 116.888 114.554 0.031 0.000 2.943 44 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 44 T C 0.993 175.744 174.700 0.086 0.000 1.015 44 T CA -0.574 61.556 62.100 0.051 0.000 1.042 44 T CB 1.944 70.834 68.868 0.038 0.000 1.055 44 T HN 0.777 nan 8.240 nan 0.000 0.500 45 R N 0.652 121.211 120.500 0.098 0.000 2.083 45 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 45 R C 1.105 177.543 176.300 0.229 0.000 1.137 45 R CA 2.174 58.371 56.100 0.162 0.000 0.951 45 R CB -0.911 29.465 30.300 0.126 0.000 0.851 45 R HN 0.764 nan 8.270 nan 0.000 0.434 46 D N 0.595 121.073 120.400 0.129 0.000 2.144 46 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 46 D C 1.885 178.278 176.300 0.155 0.000 0.984 46 D CA 1.273 55.346 54.000 0.120 0.000 0.834 46 D CB -0.176 40.650 40.800 0.043 0.000 0.955 46 D HN 0.468 nan 8.370 nan 0.000 0.465 47 E N -0.064 120.194 120.200 0.097 0.000 2.077 47 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 47 E C 2.205 178.837 176.600 0.053 0.000 0.989 47 E CA 0.758 57.185 56.400 0.045 0.000 0.800 47 E CB -0.252 29.445 29.700 -0.005 0.000 0.746 47 E HN 0.259 nan 8.360 nan 0.000 0.452 48 C N 0.368 119.747 119.300 0.131 0.000 2.432 48 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 48 C C 2.483 177.514 174.990 0.068 0.000 1.249 48 C CA 0.704 59.823 59.018 0.168 0.000 1.725 48 C CB -1.045 26.800 27.740 0.174 0.000 2.028 48 C HN 0.430 nan 8.230 nan 0.000 0.477 49 Y N 0.643 120.947 120.300 0.007 0.000 2.207 49 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 49 Y C 2.836 178.660 175.900 -0.126 0.000 1.156 49 Y CA 2.043 60.114 58.100 -0.048 0.000 1.182 49 Y CB -0.499 38.023 38.460 0.105 0.000 0.979 49 Y HN 0.365 nan 8.280 nan 0.000 0.521 50 Q N 0.484 120.358 119.800 0.122 0.000 2.061 50 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 50 Q C 1.123 177.055 176.000 -0.113 0.000 0.984 50 Q CA 1.119 56.929 55.803 0.012 0.000 0.846 50 Q CB -0.280 28.490 28.738 0.052 0.000 0.902 50 Q HN 0.330 nan 8.270 nan 0.000 0.421 54 D N 1.073 121.387 120.400 -0.142 0.000 2.264 54 D HA 0.015 4.655 4.640 -0.000 0.000 0.208 54 D C 0.573 176.823 176.300 -0.084 0.000 0.966 54 D CA 1.527 55.471 54.000 -0.094 0.000 0.864 54 D CB 0.267 41.011 40.800 -0.093 0.000 0.933 54 D HN 0.486 nan 8.370 nan 0.000 0.499 55 D N -1.132 119.207 120.400 -0.101 0.000 2.330 55 D HA 0.158 4.798 4.640 -0.000 0.000 0.249 55 D C -2.214 174.020 176.300 -0.109 0.000 1.306 55 D CA -1.806 52.140 54.000 -0.091 0.000 0.956 55 D CB 1.535 42.279 40.800 -0.093 0.000 1.261 55 D HN -0.208 nan 8.370 nan 0.000 0.544 56 P HA 0.003 nan 4.420 nan 0.000 0.231 56 P C 0.712 177.885 177.300 -0.212 0.000 1.158 56 P CA 0.747 63.790 63.100 -0.095 0.000 0.763 56 P CB 0.368 32.051 31.700 -0.029 0.000 0.805 57 K N -1.387 118.910 120.400 -0.172 0.000 2.353 57 K HA 0.173 4.493 4.320 -0.000 0.000 0.195 57 K C 0.501 176.984 176.600 -0.195 0.000 1.031 57 K CA -0.211 55.999 56.287 -0.128 0.000 1.079 57 K CB 0.231 32.727 32.500 -0.006 0.000 0.857 57 K HN 0.167 nan 8.250 nan 0.000 0.535 58 L N 2.055 123.116 121.223 -0.270 0.000 2.315 58 L HA 0.221 4.561 4.340 -0.000 0.000 0.283 58 L C -1.118 175.549 176.870 -0.337 0.000 1.089 58 L CA -0.098 54.646 54.840 -0.160 0.000 0.833 58 L CB 0.221 42.233 42.059 -0.077 0.000 1.170 58 L HN -0.024 nan 8.230 nan 0.000 0.442 59 F N 5.798 125.773 119.950 0.041 0.000 2.311 59 F HA 0.413 4.940 4.527 -0.000 0.000 0.371 59 F C -1.714 174.086 175.800 -0.000 0.000 1.083 59 F CA -1.967 56.055 58.000 0.037 0.000 1.113 59 F CB 0.700 39.669 39.000 -0.051 0.000 1.349 59 F HN 0.419 nan 8.300 nan 0.000 0.470 60 P HA 0.269 nan 4.420 nan 0.000 0.273 60 P C -0.936 176.284 177.300 -0.134 0.000 1.250 60 P CA -0.637 62.409 63.100 -0.090 0.000 0.793 60 P CB 0.878 32.439 31.700 -0.230 0.000 1.011 61 K N -0.215 120.055 120.400 -0.216 0.000 2.259 61 K HA 0.538 4.858 4.320 -0.000 0.000 0.249 61 K C -0.173 176.377 176.600 -0.083 0.000 0.942 61 K CA -0.682 55.534 56.287 -0.118 0.000 0.816 61 K CB 1.711 34.188 32.500 -0.037 0.000 1.155 61 K HN 0.490 nan 8.250 nan 0.000 0.428 62 T N -2.065 112.523 114.554 0.057 0.000 2.944 62 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 62 T C -0.198 174.632 174.700 0.217 0.000 1.010 62 T CA -0.807 61.377 62.100 0.140 0.000 1.025 62 T CB 1.676 70.671 68.868 0.213 0.000 1.079 62 T HN 0.348 nan 8.240 nan 0.000 0.516 63 S N 0.915 116.722 115.700 0.180 0.000 2.548 63 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 63 S C -0.271 174.352 174.600 0.039 0.000 1.129 63 S CA -1.141 57.104 58.200 0.075 0.000 0.931 63 S CB 0.470 63.615 63.200 -0.092 0.000 1.068 63 S HN 1.010 nan 8.310 nan 0.000 0.480 64 L N 2.476 123.717 121.223 0.031 0.000 2.492 64 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 64 L C -2.508 174.367 176.870 0.008 0.000 1.240 64 L CA -1.241 53.627 54.840 0.046 0.000 0.831 64 L CB -0.706 41.393 42.059 0.068 0.000 1.100 64 L HN 0.323 nan 8.230 nan 0.000 0.505 65 P HA 0.139 nan 4.420 nan 0.000 0.274 65 P C -0.735 176.544 177.300 -0.034 0.000 1.231 65 P CA -0.430 62.615 63.100 -0.091 0.000 0.790 65 P CB 1.039 32.548 31.700 -0.317 0.000 0.951 66 S N 0.730 116.382 115.700 -0.079 0.000 2.585 66 S HA 0.070 4.540 4.470 -0.000 0.000 0.273 66 S C 1.382 175.990 174.600 0.014 0.000 1.339 66 S CA -0.595 57.581 58.200 -0.041 0.000 1.028 66 S CB 0.118 63.276 63.200 -0.071 0.000 0.906 66 S HN 0.192 nan 8.310 nan 0.000 0.528 67 V N 2.484 122.421 119.914 0.038 0.000 2.317 67 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 67 V C 2.598 178.694 176.094 0.004 0.000 1.065 67 V CA 2.524 64.854 62.300 0.050 0.000 1.049 67 V CB -1.314 30.517 31.823 0.013 0.000 0.651 67 V HN 0.952 nan 8.190 nan 0.000 0.450 68 E N -0.110 120.072 120.200 -0.030 0.000 2.110 68 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 68 E C 2.387 178.929 176.600 -0.096 0.000 0.988 68 E CA 1.429 57.797 56.400 -0.052 0.000 0.804 68 E CB -0.254 29.418 29.700 -0.047 0.000 0.745 68 E HN 0.534 nan 8.360 nan 0.000 0.458 69 S N 0.161 115.783 115.700 -0.128 0.000 2.356 69 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 69 S C 1.744 176.167 174.600 -0.295 0.000 1.032 69 S CA 1.094 59.169 58.200 -0.208 0.000 1.005 69 S CB -0.360 62.683 63.200 -0.262 0.000 0.867 69 S HN 0.324 nan 8.310 nan 0.000 0.449 70 Y N 1.568 121.673 120.300 -0.326 0.000 2.145 70 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 70 Y C 2.734 178.118 175.900 -0.860 0.000 1.145 70 Y CA 0.913 58.610 58.100 -0.672 0.000 1.148 70 Y CB -0.526 37.522 38.460 -0.688 0.000 0.981 70 Y HN 0.284 nan 8.280 nan 0.000 0.507 71 A N 0.205 122.841 122.820 -0.307 0.000 1.908 71 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 71 A C 1.804 179.324 177.584 -0.106 0.000 1.181 71 A CA 2.142 54.079 52.037 -0.167 0.000 0.627 71 A CB -0.734 18.244 19.000 -0.038 0.000 0.818 71 A HN 0.386 nan 8.150 nan 0.000 0.445 72 D N -0.351 119.975 120.400 -0.123 0.000 2.144 72 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 72 D C 2.062 178.280 176.300 -0.138 0.000 0.984 72 D CA 1.382 55.322 54.000 -0.101 0.000 0.834 72 D CB -0.412 40.328 40.800 -0.100 0.000 0.955 72 D HN 0.241 nan 8.370 nan 0.000 0.465 73 V N 0.995 120.803 119.914 -0.177 0.000 2.270 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 73 V C 2.240 178.349 176.094 0.025 0.000 1.043 73 V CA 1.169 63.368 62.300 -0.168 0.000 1.014 73 V CB -0.544 31.233 31.823 -0.076 0.000 0.645 73 V HN 0.035 nan 8.190 nan 0.000 0.447 74 F N 0.610 120.583 119.950 0.037 0.000 2.095 74 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 74 F C 2.577 178.365 175.800 -0.020 0.000 1.104 74 F CA 1.545 59.593 58.000 0.080 0.000 1.232 74 F CB -1.170 37.870 39.000 0.067 0.000 0.987 74 F HN 0.060 nan 8.300 nan 0.000 0.475 75 R N 0.519 121.082 120.500 0.105 0.000 2.073 75 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 75 R C 2.584 178.779 176.300 -0.175 0.000 1.134 75 R CA 1.894 57.944 56.100 -0.084 0.000 0.952 75 R CB -0.338 29.957 30.300 -0.007 0.000 0.850 75 R HN 0.410 nan 8.270 nan 0.000 0.433 76 S N -0.313 115.293 115.700 -0.156 0.000 2.382 76 S HA -0.126 4.343 4.470 -0.000 0.000 0.228 76 S C 1.830 176.368 174.600 -0.104 0.000 1.027 76 S CA 0.975 59.061 58.200 -0.190 0.000 0.991 76 S CB -0.470 62.550 63.200 -0.300 0.000 0.823 76 S HN 0.214 nan 8.310 nan 0.000 0.469 77 F N 1.765 121.738 119.950 0.038 0.000 2.128 77 F HA 0.123 4.650 4.527 -0.000 0.000 0.295 77 F C 2.694 178.546 175.800 0.087 0.000 1.100 77 F CA 0.015 58.076 58.000 0.103 0.000 1.260 77 F CB -1.155 37.888 39.000 0.072 0.000 1.009 77 F HN 0.069 nan 8.300 nan 0.000 0.476 78 V N 0.992 120.982 119.914 0.126 0.000 2.407 78 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 78 V C 2.227 178.213 176.094 -0.181 0.000 1.055 78 V CA 2.121 64.385 62.300 -0.060 0.000 1.049 78 V CB -0.873 30.841 31.823 -0.182 0.000 0.662 78 V HN 0.454 nan 8.190 nan 0.000 0.455 79 E N -0.199 119.816 120.200 -0.309 0.000 2.418 79 E HA -0.230 4.119 4.350 -0.000 0.000 0.197 79 E C 1.726 178.320 176.600 -0.010 0.000 1.026 79 E CA 0.877 57.168 56.400 -0.181 0.000 0.862 79 E CB -0.214 29.407 29.700 -0.132 0.000 0.799 79 E HN 0.666 nan 8.360 nan 0.000 0.518 80 Q N 0.025 119.847 119.800 0.036 0.000 2.360 80 Q HA 0.133 4.472 4.340 -0.000 0.000 0.202 80 Q C 0.866 176.787 176.000 -0.132 0.000 0.915 80 Q CA 0.359 56.185 55.803 0.038 0.000 0.943 80 Q CB 0.813 29.702 28.738 0.251 0.000 1.064 80 Q HN 0.551 nan 8.270 nan 0.000 0.511 81 G N 0.641 109.386 108.800 -0.092 0.000 2.176 81 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 81 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 81 G C -0.191 174.579 174.900 -0.216 0.000 0.979 81 G CA -0.378 44.623 45.100 -0.165 0.000 0.641 81 G HN 0.252 nan 8.290 nan 0.000 0.530 82 F N 2.164 122.075 119.950 -0.065 0.000 2.456 82 F HA 0.473 5.000 4.527 -0.000 0.000 0.358 82 F C -1.340 174.353 175.800 -0.178 0.000 1.095 82 F CA -2.012 55.908 58.000 -0.133 0.000 1.216 82 F CB 0.896 39.835 39.000 -0.101 0.000 1.125 82 F HN -0.110 nan 8.300 nan 0.000 0.549 83 P HA 0.215 nan 4.420 nan 0.000 0.275 83 P C -0.991 176.259 177.300 -0.083 0.000 1.228 83 P CA -0.196 62.781 63.100 -0.204 0.000 0.786 83 P CB 1.019 32.372 31.700 -0.578 0.000 0.927 84 V N 3.303 123.176 119.914 -0.069 0.000 2.604 84 V HA 0.386 4.505 4.120 -0.000 0.000 0.305 84 V C -0.173 175.853 176.094 -0.112 0.000 1.043 84 V CA -0.635 61.615 62.300 -0.083 0.000 0.888 84 V CB 2.295 34.026 31.823 -0.153 0.000 0.995 84 V HN 0.212 nan 8.190 nan 0.000 0.429 85 V N 3.529 123.406 119.914 -0.061 0.000 2.444 85 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 85 V C -0.412 175.573 176.094 -0.182 0.000 1.022 85 V CA -0.503 61.689 62.300 -0.180 0.000 0.850 85 V CB 1.672 33.393 31.823 -0.170 0.000 0.992 85 V HN 0.995 nan 8.190 nan 0.000 0.426 86 C N 6.636 125.763 119.300 -0.288 0.000 2.340 86 C HA 0.761 5.221 4.460 -0.000 0.000 0.323 86 C C -0.575 174.289 174.990 -0.209 0.000 1.260 86 C CA -0.662 58.312 59.018 -0.073 0.000 1.464 86 C CB -0.401 27.388 27.740 0.083 0.000 2.156 86 C HN 0.720 nan 8.230 nan 0.000 0.476 87 F N 4.056 124.030 119.950 0.040 0.000 2.422 87 F HA 0.627 5.154 4.527 -0.001 0.000 0.333 87 F C 1.071 176.932 175.800 0.102 0.000 1.095 87 F CA -0.051 57.965 58.000 0.027 0.000 1.038 87 F CB 2.032 41.016 39.000 -0.026 0.000 1.156 87 F HN 0.680 nan 8.300 nan 0.000 0.483 88 T N 0.674 115.390 114.554 0.270 0.000 2.916 88 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 88 T C -0.335 174.461 174.700 0.159 0.000 1.064 88 T CA -0.908 61.334 62.100 0.236 0.000 1.011 88 T CB 1.581 70.597 68.868 0.247 0.000 1.152 88 T HN 0.618 nan 8.240 nan 0.000 0.510 89 I N 1.655 122.305 120.570 0.133 0.000 2.948 89 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 89 I C 1.117 177.230 176.117 -0.006 0.000 1.226 89 I CA 0.089 61.428 61.300 0.067 0.000 1.413 89 I CB 0.955 39.019 38.000 0.106 0.000 1.352 89 I HN 0.990 nan 8.210 nan 0.000 0.597 90 T N 3.857 118.326 114.554 -0.141 0.000 2.923 90 T HA -0.075 4.275 4.350 -0.000 0.000 0.304 90 T C 1.459 176.046 174.700 -0.189 0.000 1.044 90 T CA 0.506 62.448 62.100 -0.264 0.000 1.141 90 T CB 0.328 68.872 68.868 -0.540 0.000 1.023 90 T HN 0.874 nan 8.240 nan 0.000 0.533 91 T N 3.737 118.180 114.554 -0.184 0.000 2.977 91 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 91 T C 1.968 176.630 174.700 -0.063 0.000 1.105 91 T CA 0.964 63.004 62.100 -0.099 0.000 1.116 91 T CB -0.278 68.489 68.868 -0.169 0.000 0.878 91 T HN 0.645 nan 8.240 nan 0.000 0.509 92 L N -1.105 120.034 121.223 -0.139 0.000 2.465 92 L HA 0.174 4.514 4.340 -0.000 0.000 0.224 92 L C 1.809 178.771 176.870 0.154 0.000 1.145 92 L CA 0.578 55.385 54.840 -0.055 0.000 0.834 92 L CB -0.392 41.592 42.059 -0.126 0.000 0.944 92 L HN 0.199 nan 8.230 nan 0.000 0.451 93 F N -1.538 118.387 119.950 -0.041 0.000 2.622 93 F HA 0.253 4.779 4.527 -0.000 0.000 0.288 93 F C 1.159 176.924 175.800 -0.058 0.000 1.120 93 F CA -0.405 57.555 58.000 -0.067 0.000 1.423 93 F CB 0.142 39.086 39.000 -0.094 0.000 1.127 93 F HN -0.133 nan 8.300 nan 0.000 0.588 94 S N -1.445 114.354 115.700 0.165 0.000 2.547 94 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 94 S C 0.460 175.125 174.600 0.109 0.000 1.150 94 S CA -0.104 58.167 58.200 0.118 0.000 0.850 94 S CB 1.258 64.534 63.200 0.126 0.000 1.118 94 S HN 0.156 nan 8.310 nan 0.000 0.461 95 G N 1.455 110.314 108.800 0.099 0.000 3.181 95 G HA2 0.088 4.047 3.960 -0.000 0.000 0.219 95 G HA3 0.088 4.047 3.960 -0.000 0.000 0.219 95 G C 1.326 176.300 174.900 0.123 0.000 1.182 95 G CA 0.632 45.794 45.100 0.102 0.000 0.791 95 G HN 0.731 nan 8.290 nan 0.000 0.537 96 S N 0.093 115.885 115.700 0.153 0.000 2.365 96 S HA -0.290 4.180 4.470 -0.000 0.000 0.225 96 S C 2.034 176.727 174.600 0.155 0.000 1.039 96 S CA 1.737 60.063 58.200 0.210 0.000 1.033 96 S CB -0.443 62.898 63.200 0.235 0.000 0.887 96 S HN 0.585 nan 8.310 nan 0.000 0.447 97 Y N 2.543 122.852 120.300 0.015 0.000 2.114 97 Y HA -0.132 4.418 4.550 -0.001 0.000 0.282 97 Y C 2.262 178.110 175.900 -0.087 0.000 1.165 97 Y CA 2.289 60.355 58.100 -0.057 0.000 1.148 97 Y CB -0.639 37.797 38.460 -0.041 0.000 0.972 97 Y HN 0.341 nan 8.280 nan 0.000 0.504 98 N N -0.411 118.275 118.700 -0.024 0.000 2.396 98 N HA -0.121 4.618 4.740 -0.000 0.000 0.180 98 N C 1.860 177.285 175.510 -0.143 0.000 1.028 98 N CA 1.194 54.167 53.050 -0.127 0.000 0.893 98 N CB -0.103 38.401 38.487 0.029 0.000 0.967 98 N HN 0.356 nan 8.380 nan 0.000 0.440 99 S N 0.962 116.614 115.700 -0.080 0.000 2.368 99 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 99 S C 2.112 176.586 174.600 -0.210 0.000 1.030 99 S CA 1.073 59.248 58.200 -0.041 0.000 0.999 99 S CB -0.112 63.177 63.200 0.150 0.000 0.844 99 S HN 0.460 nan 8.310 nan 0.000 0.459 100 A N 1.586 124.063 122.820 -0.571 0.000 1.930 100 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 100 A C 1.979 179.379 177.584 -0.308 0.000 1.175 100 A CA 0.898 52.462 52.037 -0.789 0.000 0.627 100 A CB -0.503 17.874 19.000 -1.038 0.000 0.815 100 A HN 0.381 nan 8.150 nan 0.000 0.443 101 I N 0.686 121.014 120.570 -0.403 0.000 2.179 101 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 101 I C 1.901 177.936 176.117 -0.138 0.000 1.088 101 I CA 1.575 62.691 61.300 -0.306 0.000 1.357 101 I CB -1.726 36.036 38.000 -0.397 0.000 1.051 101 I HN 0.290 nan 8.210 nan 0.000 0.409 102 N N 1.165 119.794 118.700 -0.117 0.000 2.223 102 N HA -0.111 4.628 4.740 -0.000 0.000 0.185 102 N C 1.865 177.372 175.510 -0.006 0.000 1.016 102 N CA 1.567 54.587 53.050 -0.049 0.000 0.863 102 N CB -0.262 38.203 38.487 -0.037 0.000 0.983 102 N HN 0.384 nan 8.380 nan 0.000 0.429 103 A N 0.839 123.660 122.820 0.001 0.000 1.897 103 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 103 A C 2.078 179.787 177.584 0.209 0.000 1.181 103 A CA 1.396 53.469 52.037 0.060 0.000 0.620 103 A CB -0.478 18.495 19.000 -0.046 0.000 0.821 103 A HN 0.306 nan 8.150 nan 0.000 0.443 104 K N 0.035 120.590 120.400 0.259 0.000 2.032 104 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 104 K C 2.113 178.767 176.600 0.089 0.000 1.048 104 K CA 1.883 58.273 56.287 0.173 0.000 0.927 104 K CB -0.262 32.229 32.500 -0.015 0.000 0.712 104 K HN 0.379 nan 8.250 nan 0.000 0.441 105 S N 1.070 116.797 115.700 0.045 0.000 2.368 105 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 105 S C 1.837 176.468 174.600 0.051 0.000 1.030 105 S CA 1.171 59.390 58.200 0.030 0.000 0.999 105 S CB -0.296 62.908 63.200 0.007 0.000 0.844 105 S HN 0.216 nan 8.310 nan 0.000 0.459 106 L N 1.342 122.601 121.223 0.060 0.000 2.013 106 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 106 L C 2.281 179.212 176.870 0.102 0.000 1.073 106 L CA 1.478 56.357 54.840 0.065 0.000 0.753 106 L CB -0.671 41.423 42.059 0.058 0.000 0.890 106 L HN 0.158 nan 8.230 nan 0.000 0.432 107 V N -1.322 118.681 119.914 0.147 0.000 2.427 107 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 107 V C 2.341 178.564 176.094 0.216 0.000 1.051 107 V CA 0.926 63.353 62.300 0.212 0.000 1.048 107 V CB -0.439 31.524 31.823 0.232 0.000 0.666 107 V HN 0.277 nan 8.190 nan 0.000 0.456 108 L N 0.267 121.571 121.223 0.135 0.000 2.042 108 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 108 L C 2.439 179.356 176.870 0.079 0.000 1.076 108 L CA 1.804 56.705 54.840 0.102 0.000 0.749 108 L CB -0.992 41.099 42.059 0.054 0.000 0.893 108 L HN 0.428 nan 8.230 nan 0.000 0.432 109 E N -0.644 119.591 120.200 0.058 0.000 2.070 109 E HA -0.260 4.089 4.350 -0.000 0.000 0.197 109 E C 1.567 178.156 176.600 -0.018 0.000 1.004 109 E CA 1.666 58.077 56.400 0.019 0.000 0.805 109 E CB -0.148 29.562 29.700 0.016 0.000 0.744 109 E HN 0.536 nan 8.360 nan 0.000 0.451 110 D N -1.158 119.233 120.400 -0.016 0.000 2.289 110 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 110 D C -0.122 175.889 176.300 -0.481 0.000 0.966 110 D CA 0.858 54.723 54.000 -0.226 0.000 0.868 110 D CB 0.237 40.910 40.800 -0.211 0.000 0.943 110 D HN 0.242 nan 8.370 nan 0.000 0.514 111 Y N -0.784 119.526 120.300 0.018 0.000 2.592 111 Y HA 0.277 4.827 4.550 -0.000 0.000 0.354 111 Y C -1.901 174.003 175.900 0.007 0.000 1.063 111 Y CA -1.756 56.353 58.100 0.015 0.000 1.205 111 Y CB 1.784 40.260 38.460 0.026 0.000 1.106 111 Y HN -0.130 nan 8.280 nan 0.000 0.649 112 P HA -0.122 nan 4.420 nan 0.000 0.225 112 P C 0.405 177.734 177.300 0.048 0.000 1.148 112 P CA 1.411 64.541 63.100 0.050 0.000 0.779 112 P CB 0.252 31.962 31.700 0.016 0.000 0.780 113 D N -1.345 119.091 120.400 0.061 0.000 2.722 113 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 113 D C 0.064 176.384 176.300 0.034 0.000 1.249 113 D CA -0.742 53.280 54.000 0.037 0.000 0.830 113 D CB -0.524 40.293 40.800 0.027 0.000 1.025 113 D HN -0.022 nan 8.370 nan 0.000 0.486 114 A N 0.460 123.307 122.820 0.046 0.000 2.310 114 A HA 0.495 4.815 4.320 -0.000 0.000 0.299 114 A C -0.249 177.317 177.584 -0.031 0.000 1.147 114 A CA -0.859 51.188 52.037 0.016 0.000 0.818 114 A CB 0.410 19.435 19.000 0.041 0.000 1.096 114 A HN 0.249 nan 8.150 nan 0.000 0.495 115 N N 1.456 120.116 118.700 -0.066 0.000 2.501 115 N HA 0.543 5.282 4.740 -0.000 0.000 0.245 115 N C -1.313 174.109 175.510 -0.148 0.000 0.974 115 N CA -0.172 52.816 53.050 -0.103 0.000 0.941 115 N CB 0.233 38.647 38.487 -0.122 0.000 1.122 115 N HN 0.525 nan 8.380 nan 0.000 0.507 116 I N 3.031 123.494 120.570 -0.178 0.000 2.447 116 I HA 0.289 4.458 4.170 -0.000 0.000 0.287 116 I C -0.793 175.166 176.117 -0.263 0.000 1.023 116 I CA -0.993 60.132 61.300 -0.291 0.000 1.083 116 I CB 1.656 39.419 38.000 -0.396 0.000 1.245 116 I HN 0.510 nan 8.210 nan 0.000 0.434 117 C N 7.853 126.989 119.300 -0.273 0.000 2.298 117 C HA 0.715 5.174 4.460 -0.000 0.000 0.323 117 C C -0.167 174.669 174.990 -0.257 0.000 1.284 117 C CA -0.241 58.663 59.018 -0.190 0.000 1.577 117 C CB 0.424 28.123 27.740 -0.070 0.000 2.249 117 C HN 0.567 nan 8.230 nan 0.000 0.497 118 V N 8.110 127.897 119.914 -0.212 0.000 2.398 118 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 118 V C -0.003 176.043 176.094 -0.081 0.000 1.026 118 V CA -0.211 61.965 62.300 -0.205 0.000 0.868 118 V CB 1.435 33.103 31.823 -0.259 0.000 0.982 118 V HN 0.770 nan 8.190 nan 0.000 0.443 119 I N 3.501 123.982 120.570 -0.149 0.000 2.389 119 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 119 I C -0.326 175.819 176.117 0.046 0.000 0.999 119 I CA -0.575 60.652 61.300 -0.121 0.000 1.129 119 I CB 1.847 39.553 38.000 -0.490 0.000 1.288 119 I HN 0.531 nan 8.210 nan 0.000 0.444 120 D N 4.479 124.866 120.400 -0.022 0.000 2.348 120 D HA -0.016 4.624 4.640 -0.000 0.000 0.259 120 D C 1.394 177.635 176.300 -0.099 0.000 1.296 120 D CA 0.168 54.032 54.000 -0.226 0.000 0.931 120 D CB 0.956 41.322 40.800 -0.723 0.000 1.067 120 D HN 0.583 nan 8.370 nan 0.000 0.503 121 S N 3.881 119.593 115.700 0.021 0.000 2.442 121 S HA -0.224 4.245 4.470 -0.000 0.000 0.236 121 S C 1.103 175.685 174.600 -0.029 0.000 1.007 121 S CA 0.891 59.136 58.200 0.075 0.000 0.965 121 S CB -0.422 62.858 63.200 0.134 0.000 0.773 121 S HN 0.700 nan 8.310 nan 0.000 0.504 122 K N -0.485 119.851 120.400 -0.108 0.000 3.349 122 K HA -0.157 4.163 4.320 -0.000 0.000 0.310 122 K C -0.215 176.282 176.600 -0.171 0.000 1.267 122 K CA 1.333 57.523 56.287 -0.163 0.000 0.920 122 K CB -1.299 31.122 32.500 -0.131 0.000 1.240 122 K HN 0.535 nan 8.250 nan 0.000 0.453 123 Q N 0.013 119.734 119.800 -0.131 0.000 2.962 123 Q HA 0.552 4.892 4.340 -0.000 0.000 0.282 123 Q C -0.614 175.325 176.000 -0.101 0.000 1.058 123 Q CA -0.767 54.966 55.803 -0.117 0.000 0.854 123 Q CB 1.211 29.906 28.738 -0.071 0.000 1.441 123 Q HN 0.124 nan 8.270 nan 0.000 0.497 124 N N -1.399 117.268 118.700 -0.055 0.000 2.710 124 N HA 0.225 4.965 4.740 -0.000 0.000 0.257 124 N C -0.179 175.305 175.510 -0.043 0.000 1.327 124 N CA 0.665 53.716 53.050 0.000 0.000 0.861 124 N CB 1.305 39.866 38.487 0.123 0.000 1.532 124 N HN 0.566 nan 8.380 nan 0.000 0.499 125 T N -0.047 114.482 114.554 -0.042 0.000 10.685 125 T HA -0.309 4.040 4.350 -0.000 0.000 0.323 125 T C 1.424 176.069 174.700 -0.092 0.000 1.535 125 T CA 3.106 65.160 62.100 -0.076 0.000 1.843 125 T CB -1.451 67.353 68.868 -0.107 0.000 2.180 125 T HN 0.794 nan 8.240 nan 0.000 0.409 126 V N 1.857 121.711 119.914 -0.101 0.000 2.317 126 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 126 V C 2.843 178.895 176.094 -0.070 0.000 1.065 126 V CA 4.056 66.309 62.300 -0.079 0.000 1.049 126 V CB -1.190 30.605 31.823 -0.046 0.000 0.651 126 V HN 1.093 nan 8.190 nan 0.000 0.450 127 T N -2.747 111.764 114.554 -0.071 0.000 2.985 127 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 127 T C 1.784 176.438 174.700 -0.076 0.000 1.076 127 T CA 1.373 63.438 62.100 -0.059 0.000 1.135 127 T CB -0.232 68.600 68.868 -0.060 0.000 0.890 127 T HN 0.622 nan 8.240 nan 0.000 0.480 128 Q N 1.073 120.822 119.800 -0.086 0.000 2.079 128 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 128 Q C 2.562 178.462 176.000 -0.167 0.000 0.974 128 Q CA 1.297 57.038 55.803 -0.102 0.000 0.840 128 Q CB -0.456 28.245 28.738 -0.061 0.000 0.898 128 Q HN 0.648 nan 8.270 nan 0.000 0.430 129 A N 0.713 123.437 122.820 -0.161 0.000 1.902 129 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 129 A C 2.028 179.479 177.584 -0.222 0.000 1.181 129 A CA 1.190 53.089 52.037 -0.229 0.000 0.623 129 A CB -0.749 18.120 19.000 -0.218 0.000 0.818 129 A HN 0.444 nan 8.150 nan 0.000 0.443 130 L N -1.209 119.934 121.223 -0.134 0.000 2.046 130 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 130 L C 2.575 179.394 176.870 -0.084 0.000 1.077 130 L CA 1.255 56.050 54.840 -0.076 0.000 0.747 130 L CB -0.478 41.575 42.059 -0.010 0.000 0.896 130 L HN 0.479 nan 8.230 nan 0.000 0.432 131 L N -0.056 121.095 121.223 -0.119 0.000 2.027 131 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 131 L C 2.321 179.031 176.870 -0.268 0.000 1.074 131 L CA 1.658 56.420 54.840 -0.130 0.000 0.745 131 L CB -0.280 41.712 42.059 -0.112 0.000 0.898 131 L HN 0.065 nan 8.230 nan 0.000 0.433 132 I N -0.205 120.077 120.570 -0.481 0.000 2.208 132 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 132 I C 2.187 178.184 176.117 -0.200 0.000 1.097 132 I CA 1.830 62.763 61.300 -0.611 0.000 1.363 132 I CB -0.459 37.209 38.000 -0.555 0.000 1.051 132 I HN 0.385 nan 8.210 nan 0.000 0.413 133 D N 0.072 120.384 120.400 -0.147 0.000 2.144 133 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 133 D C 2.219 178.524 176.300 0.009 0.000 0.984 133 D CA 1.173 55.164 54.000 -0.015 0.000 0.834 133 D CB 0.100 40.886 40.800 -0.023 0.000 0.955 133 D HN 0.181 nan 8.370 nan 0.000 0.465 134 Q N -0.696 119.110 119.800 0.011 0.000 2.084 134 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 134 Q C 2.098 178.086 176.000 -0.020 0.000 0.978 134 Q CA 0.810 56.640 55.803 0.044 0.000 0.844 134 Q CB -0.565 28.218 28.738 0.075 0.000 0.898 134 Q HN 0.422 nan 8.270 nan 0.000 0.426 135 F N 0.598 120.477 119.950 -0.118 0.000 2.113 135 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 135 F C 2.288 178.035 175.800 -0.089 0.000 1.103 135 F CA 0.841 58.787 58.000 -0.090 0.000 1.248 135 F CB -0.133 38.893 39.000 0.043 0.000 0.999 135 F HN -0.188 nan 8.300 nan 0.000 0.475 136 V N 0.502 120.471 119.914 0.092 0.000 2.332 136 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 136 V C 1.637 177.680 176.094 -0.085 0.000 1.055 136 V CA 1.417 63.721 62.300 0.006 0.000 1.038 136 V CB -0.679 31.106 31.823 -0.063 0.000 0.651 136 V HN 0.142 nan 8.190 nan 0.000 0.450 140 E N 1.263 121.433 120.200 -0.051 0.000 2.150 140 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 140 E C 0.455 177.059 176.600 0.007 0.000 0.985 140 E CA 1.315 57.718 56.400 0.005 0.000 0.814 140 E CB 0.111 29.832 29.700 0.035 0.000 0.752 140 E HN 0.412 nan 8.360 nan 0.000 0.466 141 D N -0.598 119.797 120.400 -0.009 0.000 2.349 141 D HA 0.026 4.665 4.640 -0.000 0.000 0.224 141 D C 1.114 177.419 176.300 0.009 0.000 1.029 141 D CA 0.810 54.826 54.000 0.028 0.000 0.879 141 D CB 0.571 41.432 40.800 0.102 0.000 0.906 141 D HN 0.324 nan 8.370 nan 0.000 0.528 142 G N 0.220 109.008 108.800 -0.019 0.000 2.157 142 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.239 142 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.239 142 G C 0.121 175.005 174.900 -0.027 0.000 0.982 142 G CA -0.301 44.793 45.100 -0.009 0.000 0.650 142 G HN 0.230 nan 8.290 nan 0.000 0.527 143 L N 2.109 123.284 121.223 -0.080 0.000 2.461 143 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 143 L C 1.579 178.394 176.870 -0.092 0.000 1.197 143 L CA 0.847 55.622 54.840 -0.108 0.000 0.836 143 L CB 1.009 42.937 42.059 -0.219 0.000 1.105 143 L HN 0.565 nan 8.230 nan 0.000 0.477 144 S N 1.877 117.547 115.700 -0.050 0.000 2.614 144 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 144 S C 1.086 175.668 174.600 -0.030 0.000 1.303 144 S CA -0.352 57.857 58.200 0.016 0.000 1.000 144 S CB 0.159 63.388 63.200 0.047 0.000 0.935 144 S HN 0.501 nan 8.310 nan 0.000 0.551 145 F N 1.658 121.555 119.950 -0.088 0.000 2.120 145 F HA -0.092 4.434 4.527 -0.000 0.000 0.300 145 F C 2.076 177.823 175.800 -0.088 0.000 1.095 145 F CA 2.224 60.117 58.000 -0.179 0.000 1.249 145 F CB -0.613 38.293 39.000 -0.157 0.000 0.995 145 F HN 0.711 nan 8.300 nan 0.000 0.480 146 E N 0.196 120.376 120.200 -0.034 0.000 2.077 146 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 146 E C 2.204 178.704 176.600 -0.167 0.000 0.989 146 E CA 1.679 58.014 56.400 -0.108 0.000 0.800 146 E CB -0.423 29.289 29.700 0.021 0.000 0.746 146 E HN 0.577 nan 8.360 nan 0.000 0.452 147 Q N 0.208 119.928 119.800 -0.134 0.000 2.124 147 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 147 Q C 0.918 176.798 176.000 -0.199 0.000 0.977 147 Q CA 0.888 56.613 55.803 -0.130 0.000 0.850 147 Q CB -0.195 28.485 28.738 -0.097 0.000 0.901 147 Q HN 0.211 nan 8.270 nan 0.000 0.429 151 K N 0.607 120.980 120.400 -0.046 0.000 2.360 151 K HA 0.426 4.745 4.320 -0.000 0.000 0.196 151 K C 1.415 178.023 176.600 0.013 0.000 1.049 151 K CA 0.248 56.531 56.287 -0.007 0.000 1.049 151 K CB 0.079 32.585 32.500 0.010 0.000 0.881 151 K HN 0.213 nan 8.250 nan 0.000 0.542 152 L N 2.139 123.369 121.223 0.012 0.000 2.012 152 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 152 L C 1.413 178.301 176.870 0.030 0.000 1.073 152 L CA 1.988 56.856 54.840 0.047 0.000 0.748 152 L CB -0.257 41.827 42.059 0.041 0.000 0.891 152 L HN 0.106 nan 8.230 nan 0.000 0.431 153 D N -0.398 120.006 120.400 0.008 0.000 2.104 153 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 153 D C 2.196 178.505 176.300 0.016 0.000 0.994 153 D CA 1.638 55.641 54.000 0.005 0.000 0.830 153 D CB -0.321 40.477 40.800 -0.004 0.000 0.959 153 D HN 0.475 nan 8.370 nan 0.000 0.452 154 A N 0.689 123.519 122.820 0.017 0.000 1.902 154 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 154 A C 1.530 179.133 177.584 0.032 0.000 1.181 154 A CA 0.593 52.644 52.037 0.023 0.000 0.623 154 A CB -0.664 18.343 19.000 0.012 0.000 0.818 154 A HN 0.174 nan 8.150 nan 0.000 0.443 158 S N 0.798 116.589 115.700 0.151 0.000 2.501 158 S HA 0.530 5.000 4.470 -0.000 0.000 0.220 158 S C 1.070 175.873 174.600 0.339 0.000 0.997 158 S CA 0.920 59.301 58.200 0.301 0.000 0.919 158 S CB -0.381 62.953 63.200 0.224 0.000 0.778 158 S HN 1.724 nan 8.310 nan 0.000 0.523 159 A N 2.439 125.355 122.820 0.160 0.000 2.462 159 A HA 0.610 4.929 4.320 -0.000 0.000 0.243 159 A C 0.301 177.855 177.584 -0.050 0.000 1.076 159 A CA -0.257 51.835 52.037 0.092 0.000 0.773 159 A CB 0.223 19.238 19.000 0.025 0.000 1.010 159 A HN 0.428 nan 8.150 nan 0.000 0.493 160 R N 1.089 121.503 120.500 -0.144 0.000 2.651 160 R HA 0.551 4.891 4.340 -0.000 0.000 0.278 160 R C -1.392 174.639 176.300 -0.448 0.000 1.010 160 R CA -0.498 55.318 56.100 -0.473 0.000 0.896 160 R CB 1.551 31.276 30.300 -0.959 0.000 1.211 160 R HN 0.711 nan 8.270 nan 0.000 0.456 161 I N 2.415 122.701 120.570 -0.473 0.000 2.441 161 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 161 I C -0.727 175.169 176.117 -0.369 0.000 0.994 161 I CA -0.741 60.395 61.300 -0.275 0.000 1.144 161 I CB 1.177 39.117 38.000 -0.100 0.000 1.314 161 I HN 0.290 nan 8.210 nan 0.000 0.445 162 F N 6.881 126.975 119.950 0.240 0.000 2.449 162 F HA 0.626 5.153 4.527 -0.000 0.000 0.342 162 F C -0.184 175.833 175.800 0.361 0.000 1.127 162 F CA -0.775 57.366 58.000 0.235 0.000 0.975 162 F CB 1.269 40.348 39.000 0.131 0.000 1.146 162 F HN 0.317 nan 8.300 nan 0.000 0.444 163 F N -0.364 119.692 119.950 0.177 0.000 2.779 163 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 163 F C -1.010 174.827 175.800 0.063 0.000 1.164 163 F CA -0.931 57.126 58.000 0.095 0.000 0.924 163 F CB 1.905 40.939 39.000 0.056 0.000 1.348 163 F HN 0.342 nan 8.300 nan 0.000 0.467 164 T N 0.733 115.345 114.554 0.095 0.000 2.865 164 T HA 0.798 5.148 4.350 -0.000 0.000 0.294 164 T C -1.426 173.351 174.700 0.127 0.000 1.119 164 T CA -0.084 62.001 62.100 -0.026 0.000 1.007 164 T CB 1.761 70.617 68.868 -0.020 0.000 1.225 164 T HN 1.465 nan 8.240 nan 0.000 0.515 165 V N -0.476 119.492 119.914 0.090 0.000 3.167 165 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 165 V C 1.107 177.291 176.094 0.150 0.000 1.207 165 V CA -0.101 62.298 62.300 0.164 0.000 1.059 165 V CB 1.192 33.126 31.823 0.186 0.000 1.079 165 V HN 0.925 nan 8.190 nan 0.000 0.446 166 G N 0.171 109.105 108.800 0.223 0.000 2.623 166 G HA2 0.444 4.404 3.960 -0.000 0.000 0.214 166 G HA3 0.444 4.404 3.960 -0.000 0.000 0.214 166 G C 0.480 175.490 174.900 0.182 0.000 1.138 166 G CA 0.907 46.141 45.100 0.223 0.000 0.794 166 G HN 1.712 nan 8.290 nan 0.000 0.535 167 S N -2.068 113.749 115.700 0.196 0.000 2.643 167 S HA 0.352 4.822 4.470 -0.000 0.000 0.266 167 S C 0.025 174.721 174.600 0.159 0.000 1.130 167 S CA -0.733 57.564 58.200 0.161 0.000 0.817 167 S CB 0.534 63.845 63.200 0.185 0.000 1.107 167 S HN -0.087 nan 8.310 nan 0.000 0.471 168 L N 0.950 122.237 121.223 0.106 0.000 2.585 168 L HA 0.187 4.526 4.340 -0.000 0.000 0.226 168 L C 1.114 178.034 176.870 0.083 0.000 1.113 168 L CA 0.182 55.074 54.840 0.087 0.000 0.876 168 L CB -0.527 41.556 42.059 0.039 0.000 1.072 168 L HN 0.673 nan 8.230 nan 0.000 0.468 169 D N 0.428 120.874 120.400 0.077 0.000 2.116 169 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 169 D C 1.921 178.216 176.300 -0.009 0.000 0.998 169 D CA 1.876 55.865 54.000 -0.018 0.000 0.836 169 D CB -0.207 40.575 40.800 -0.031 0.000 0.951 169 D HN 0.313 nan 8.370 nan 0.000 0.449 170 Y N 0.713 121.162 120.300 0.249 0.000 2.220 170 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 170 Y C 2.576 178.529 175.900 0.088 0.000 1.129 170 Y CA 0.326 58.558 58.100 0.221 0.000 1.161 170 Y CB -0.533 38.007 38.460 0.133 0.000 0.997 170 Y HN -0.090 nan 8.280 nan 0.000 0.522 171 L N 0.280 121.640 121.223 0.230 0.000 2.012 171 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 171 L C 1.673 178.587 176.870 0.073 0.000 1.073 171 L CA 1.262 56.185 54.840 0.139 0.000 0.748 171 L CB -0.495 41.625 42.059 0.103 0.000 0.891 171 L HN 0.141 nan 8.230 nan 0.000 0.431 175 G N 0.033 108.880 108.800 0.078 0.000 2.176 175 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 175 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 175 G C 0.875 175.785 174.900 0.017 0.000 0.979 175 G CA 0.825 45.949 45.100 0.040 0.000 0.641 175 G HN 0.597 nan 8.290 nan 0.000 0.530 176 R N -0.255 120.238 120.500 -0.010 0.000 2.468 176 R HA 0.534 4.874 4.340 -0.000 0.000 0.280 176 R C 2.107 178.371 176.300 -0.061 0.000 0.963 176 R CA 0.276 56.318 56.100 -0.096 0.000 1.083 176 R CB -0.230 29.849 30.300 -0.368 0.000 1.200 176 R HN 0.551 nan 8.270 nan 0.000 0.541 177 I N -0.188 120.376 120.570 -0.009 0.000 2.286 177 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 177 I C 1.347 177.477 176.117 0.022 0.000 1.115 177 I CA 1.349 62.654 61.300 0.008 0.000 1.392 177 I CB -0.289 37.719 38.000 0.014 0.000 1.065 177 I HN 0.409 nan 8.210 nan 0.000 0.418 178 G N 1.034 109.850 108.800 0.027 0.000 2.672 178 G HA2 -0.460 3.499 3.960 -0.000 0.000 0.324 178 G HA3 -0.460 3.499 3.960 -0.000 0.000 0.324 178 G C 0.963 175.881 174.900 0.030 0.000 1.286 178 G CA 0.829 45.952 45.100 0.038 0.000 1.004 178 G HN 0.433 nan 8.290 nan 0.000 0.548 179 K N 0.089 120.510 120.400 0.036 0.000 2.515 179 K HA 0.213 4.533 4.320 -0.000 0.000 0.196 179 K C 2.386 178.996 176.600 0.016 0.000 1.038 179 K CA 0.791 57.093 56.287 0.025 0.000 0.967 179 K CB -0.029 32.488 32.500 0.028 0.000 0.780 179 K HN 0.249 nan 8.250 nan 0.000 0.483 180 V N 1.178 121.101 119.914 0.015 0.000 2.970 180 V HA -0.065 4.055 4.120 -0.000 0.000 0.260 180 V C 0.912 177.006 176.094 -0.000 0.000 1.100 180 V CA 0.752 63.052 62.300 -0.000 0.000 1.122 180 V CB -0.357 31.462 31.823 -0.007 0.000 0.721 180 V HN 0.210 nan 8.190 nan 0.000 0.483 181 A N 1.259 124.082 122.820 0.005 0.000 2.350 181 A HA 0.547 4.867 4.320 -0.000 0.000 0.293 181 A C 0.539 178.124 177.584 0.001 0.000 1.231 181 A CA 0.480 52.518 52.037 0.002 0.000 0.883 181 A CB -0.253 18.747 19.000 0.001 0.000 1.133 181 A HN 0.511 nan 8.150 nan 0.000 0.533 182 T N -1.678 112.875 114.554 -0.001 0.000 2.804 182 T HA 0.655 5.005 4.350 -0.000 0.000 0.290 182 T C 1.114 175.813 174.700 -0.002 0.000 1.099 182 T CA 0.045 62.145 62.100 -0.000 0.000 1.011 182 T CB 1.191 70.059 68.868 0.000 0.000 1.291 182 T HN 1.078 nan 8.240 nan 0.000 0.523 183 A N 0.675 123.494 122.820 -0.001 0.000 1.883 183 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 183 A C 2.606 180.190 177.584 -0.001 0.000 1.186 183 A CA 2.368 54.404 52.037 -0.002 0.000 0.624 183 A CB -1.634 17.366 19.000 -0.001 0.000 0.822 183 A HN 1.420 nan 8.150 nan 0.000 0.444 184 A N -0.383 122.436 122.820 -0.001 0.000 1.908 184 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 184 A C 2.401 179.984 177.584 -0.002 0.000 1.181 184 A CA 2.599 54.636 52.037 -0.001 0.000 0.627 184 A CB -1.394 17.605 19.000 -0.001 0.000 0.818 184 A HN 0.857 nan 8.150 nan 0.000 0.445 185 T N -3.411 111.142 114.554 -0.002 0.000 3.085 185 T HA 0.169 4.519 4.350 -0.000 0.000 0.263 185 T C 1.568 176.268 174.700 -0.000 0.000 1.127 185 T CA 1.186 63.284 62.100 -0.002 0.000 1.103 185 T CB -0.219 68.646 68.868 -0.005 0.000 0.921 185 T HN 0.378 nan 8.240 nan 0.000 0.510 186 G N 0.683 109.482 108.800 -0.002 0.000 2.813 186 G HA2 0.147 4.106 3.960 -0.000 0.000 0.209 186 G HA3 0.147 4.106 3.960 -0.000 0.000 0.209 186 G C 0.488 175.387 174.900 -0.002 0.000 1.150 186 G CA -0.421 44.677 45.100 -0.003 0.000 0.785 186 G HN 0.422 nan 8.290 nan 0.000 0.535 187 K N 0.021 120.421 120.400 -0.001 0.000 2.295 187 K HA 0.335 4.655 4.320 -0.000 0.000 0.270 187 K C -0.046 176.556 176.600 0.002 0.000 1.011 187 K CA -0.681 55.606 56.287 -0.000 0.000 0.953 187 K CB 1.175 33.675 32.500 0.000 0.000 0.956 187 K HN 0.085 nan 8.250 nan 0.000 0.477 188 L N 2.394 123.618 121.223 0.002 0.000 2.559 188 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 188 L C 1.056 177.929 176.870 0.005 0.000 1.205 188 L CA 1.913 56.755 54.840 0.003 0.000 0.907 188 L CB -0.097 41.964 42.059 0.002 0.000 1.153 188 L HN 0.876 nan 8.230 nan 0.000 0.490 189 G N 2.972 111.777 108.800 0.008 0.000 2.217 189 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 189 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 189 G C 0.151 175.056 174.900 0.009 0.000 0.990 189 G CA -0.007 45.098 45.100 0.008 0.000 0.627 189 G HN 0.760 nan 8.290 nan 0.000 0.522 190 V N 0.813 120.732 119.914 0.008 0.000 2.607 190 V HA 0.648 4.768 4.120 -0.000 0.000 0.289 190 V C 0.350 176.450 176.094 0.011 0.000 1.053 190 V CA -0.027 62.277 62.300 0.007 0.000 0.996 190 V CB 1.553 33.378 31.823 0.003 0.000 0.995 190 V HN 0.356 nan 8.190 nan 0.000 0.476 191 K N 5.350 125.755 120.400 0.007 0.000 2.375 191 K HA 0.600 4.919 4.320 -0.000 0.000 0.249 191 K C -2.799 173.794 176.600 -0.012 0.000 0.942 191 K CA -1.758 54.533 56.287 0.007 0.000 0.806 191 K CB 2.015 34.525 32.500 0.016 0.000 1.227 191 K HN 0.380 nan 8.250 nan 0.000 0.430 192 P HA 0.211 nan 4.420 nan 0.000 0.286 192 P C -0.755 176.484 177.300 -0.103 0.000 1.261 192 P CA -0.594 62.468 63.100 -0.063 0.000 0.821 192 P CB 1.114 32.765 31.700 -0.081 0.000 1.013 193 V N 4.407 124.265 119.914 -0.093 0.000 2.407 193 V HA 0.317 4.436 4.120 -0.000 0.000 0.278 193 V C 0.669 176.653 176.094 -0.183 0.000 1.037 193 V CA -0.320 61.910 62.300 -0.116 0.000 0.900 193 V CB 0.603 32.407 31.823 -0.032 0.000 0.983 193 V HN 0.382 nan 8.190 nan 0.000 0.459 194 I N 5.748 126.084 120.570 -0.390 0.000 2.530 194 I HA 0.568 4.738 4.170 -0.000 0.000 0.297 194 I C -0.320 175.632 176.117 -0.276 0.000 1.011 194 I CA -0.453 60.564 61.300 -0.473 0.000 1.107 194 I CB 2.027 39.428 38.000 -0.998 0.000 1.285 194 I HN 0.440 nan 8.210 nan 0.000 0.436 198 D N 0.723 121.082 120.400 -0.069 0.000 2.837 198 D HA -0.163 4.477 4.640 -0.000 0.000 0.230 198 D C 0.885 177.125 176.300 -0.101 0.000 1.152 198 D CA 2.871 56.833 54.000 -0.063 0.000 0.736 198 D CB -1.040 39.738 40.800 -0.037 0.000 1.084 198 D HN 1.300 nan 8.370 nan 0.000 0.429 199 G N -1.071 107.640 108.800 -0.148 0.000 2.176 199 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.253 199 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.253 199 G C 0.023 174.718 174.900 -0.341 0.000 0.979 199 G CA 0.290 45.242 45.100 -0.248 0.000 0.641 199 G HN 0.582 nan 8.290 nan 0.000 0.530 200 D N -0.595 119.699 120.400 -0.177 0.000 2.626 200 D HA 0.630 5.270 4.640 -0.000 0.000 0.278 200 D C 0.182 176.553 176.300 0.119 0.000 1.211 200 D CA -0.266 53.712 54.000 -0.035 0.000 0.903 200 D CB 1.563 42.372 40.800 0.016 0.000 1.408 200 D HN 0.609 nan 8.370 nan 0.000 0.454 201 I N -1.443 119.278 120.570 0.251 0.000 2.525 201 I HA 0.920 5.090 4.170 -0.000 0.000 0.301 201 I C 0.335 176.511 176.117 0.099 0.000 0.992 201 I CA -0.686 60.732 61.300 0.198 0.000 1.162 201 I CB 1.917 40.074 38.000 0.262 0.000 1.332 201 I HN 0.304 nan 8.210 nan 0.000 0.458 202 G N 4.082 112.913 108.800 0.053 0.000 2.694 202 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 202 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 202 G C -1.913 172.983 174.900 -0.005 0.000 1.386 202 G CA -0.892 44.222 45.100 0.024 0.000 0.872 202 G HN 0.581 nan 8.290 nan 0.000 0.475 203 L N 1.185 122.405 121.223 -0.006 0.000 2.290 203 L HA 0.655 4.994 4.340 -0.000 0.000 0.284 203 L C 1.213 178.081 176.870 -0.004 0.000 1.078 203 L CA 0.359 55.187 54.840 -0.020 0.000 0.815 203 L CB 1.394 43.445 42.059 -0.013 0.000 1.162 203 L HN 0.635 nan 8.230 nan 0.000 0.435 204 G N 2.460 111.255 108.800 -0.008 0.000 3.192 204 G HA2 0.551 4.511 3.960 -0.000 0.000 0.239 204 G HA3 0.551 4.511 3.960 -0.000 0.000 0.239 204 G C 0.312 175.222 174.900 0.017 0.000 1.084 204 G CA 0.438 45.554 45.100 0.027 0.000 0.784 204 G HN 1.095 nan 8.290 nan 0.000 0.540 205 G N -0.113 108.685 108.800 -0.003 0.000 2.337 205 G HA2 0.447 4.407 3.960 -0.000 0.000 0.298 205 G HA3 0.447 4.407 3.960 -0.000 0.000 0.298 205 G C -1.607 173.285 174.900 -0.014 0.000 1.335 205 G CA -0.178 44.920 45.100 -0.003 0.000 0.875 205 G HN 0.733 nan 8.290 nan 0.000 0.579 206 I N -2.402 118.164 120.570 -0.008 0.000 3.279 206 I HA 1.035 5.205 4.170 -0.000 0.000 0.315 206 I C 0.229 176.343 176.117 -0.004 0.000 1.187 206 I CA -0.649 60.645 61.300 -0.010 0.000 0.953 206 I CB 1.342 39.338 38.000 -0.007 0.000 1.279 206 I HN 2.078 nan 8.210 nan 0.000 0.465 207 G N 2.018 110.816 108.800 -0.003 0.000 2.340 207 G HA2 0.483 4.442 3.960 -0.000 0.000 0.299 207 G HA3 0.483 4.442 3.960 -0.000 0.000 0.299 207 G C -0.650 174.250 174.900 0.001 0.000 1.291 207 G CA -0.486 44.614 45.100 0.000 0.000 0.841 207 G HN 0.721 nan 8.290 nan 0.000 0.500 208 R N -0.965 119.536 120.500 0.002 0.000 2.551 208 R HA 0.216 4.556 4.340 -0.000 0.000 0.202 208 R C 0.540 176.839 176.300 -0.001 0.000 0.861 208 R CA -0.356 55.745 56.100 0.001 0.000 1.018 208 R CB 0.502 30.802 30.300 0.001 0.000 1.435 208 R HN 0.439 nan 8.270 nan 0.000 0.659 209 N N 1.554 120.254 118.700 -0.000 0.000 2.455 209 N HA 0.016 4.756 4.740 -0.000 0.000 0.280 209 N C 0.623 176.132 175.510 -0.002 0.000 1.055 209 N CA 0.018 53.067 53.050 -0.002 0.000 0.961 209 N CB 1.724 40.212 38.487 0.002 0.000 1.121 209 N HN -0.064 nan 8.380 nan 0.000 0.476 210 R N 3.951 124.445 120.500 -0.010 0.000 2.094 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 210 R C 1.135 177.436 176.300 0.002 0.000 1.137 210 R CA 1.968 58.060 56.100 -0.013 0.000 0.943 210 R CB -0.421 29.860 30.300 -0.031 0.000 0.850 210 R HN 0.637 nan 8.270 nan 0.000 0.433 211 N N 0.305 119.012 118.700 0.011 0.000 2.166 211 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 211 N C 1.421 176.955 175.510 0.040 0.000 1.019 211 N CA 1.513 54.582 53.050 0.032 0.000 0.856 211 N CB -0.112 38.393 38.487 0.031 0.000 0.993 211 N HN 0.335 nan 8.380 nan 0.000 0.426 212 K N 0.370 120.786 120.400 0.027 0.000 2.097 212 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 212 K C 2.017 178.635 176.600 0.030 0.000 1.050 212 K CA 0.597 56.900 56.287 0.027 0.000 0.938 212 K CB -0.127 32.383 32.500 0.017 0.000 0.718 212 K HN 0.104 nan 8.250 nan 0.000 0.442 213 L N 1.176 122.412 121.223 0.022 0.000 2.046 213 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 213 L C 2.192 179.085 176.870 0.038 0.000 1.077 213 L CA 1.443 56.294 54.840 0.019 0.000 0.747 213 L CB -0.232 41.829 42.059 0.003 0.000 0.896 213 L HN 0.100 nan 8.230 nan 0.000 0.432 214 K N -0.409 120.020 120.400 0.047 0.000 2.148 214 K HA -0.115 4.204 4.320 -0.000 0.000 0.204 214 K C 1.852 178.573 176.600 0.201 0.000 1.050 214 K CA 1.073 57.423 56.287 0.106 0.000 0.942 214 K CB -0.186 32.373 32.500 0.098 0.000 0.724 214 K HN 0.283 nan 8.250 nan 0.000 0.446 215 N N 0.555 119.332 118.700 0.130 0.000 2.188 215 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 215 N C 1.702 177.255 175.510 0.071 0.000 1.018 215 N CA 1.078 54.188 53.050 0.100 0.000 0.858 215 N CB -0.149 38.376 38.487 0.063 0.000 0.989 215 N HN 0.023 nan 8.380 nan 0.000 0.426 216 S N 0.335 116.069 115.700 0.057 0.000 2.368 216 S HA -0.023 4.446 4.470 -0.000 0.000 0.224 216 S C 2.263 176.888 174.600 0.042 0.000 1.029 216 S CA 0.452 58.672 58.200 0.035 0.000 0.988 216 S CB -0.218 62.996 63.200 0.024 0.000 0.838 216 S HN 0.057 nan 8.310 nan 0.000 0.462 217 V N 2.411 122.376 119.914 0.085 0.000 2.282 217 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 217 V C 2.198 178.343 176.094 0.085 0.000 1.057 217 V CA 1.732 64.111 62.300 0.131 0.000 1.032 217 V CB -0.718 31.235 31.823 0.217 0.000 0.645 217 V HN 0.432 nan 8.190 nan 0.000 0.447 218 L N -0.709 120.581 121.223 0.112 0.000 2.083 218 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 218 L C 2.757 179.586 176.870 -0.069 0.000 1.083 218 L CA 1.273 56.128 54.840 0.025 0.000 0.752 218 L CB -0.571 41.509 42.059 0.035 0.000 0.899 218 L HN 0.340 nan 8.230 nan 0.000 0.433 219 Q N -0.496 119.276 119.800 -0.046 0.000 2.119 219 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 219 Q C 2.419 178.344 176.000 -0.124 0.000 0.972 219 Q CA 1.191 56.953 55.803 -0.068 0.000 0.847 219 Q CB -0.424 28.295 28.738 -0.032 0.000 0.903 219 Q HN 0.367 nan 8.270 nan 0.000 0.433 220 V N 1.127 120.952 119.914 -0.149 0.000 2.358 220 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 220 V C 2.334 178.072 176.094 -0.593 0.000 1.047 220 V CA 1.696 63.859 62.300 -0.229 0.000 1.035 220 V CB -1.004 30.755 31.823 -0.106 0.000 0.658 220 V HN 0.304 nan 8.190 nan 0.000 0.452 221 A N -0.195 122.115 122.820 -0.849 0.000 1.898 221 A HA -0.240 4.079 4.320 -0.000 0.000 0.216 221 A C 2.338 179.650 177.584 -0.453 0.000 1.181 221 A CA 2.054 53.383 52.037 -1.180 0.000 0.620 221 A CB -0.453 18.129 19.000 -0.696 0.000 0.819 221 A HN 0.524 nan 8.150 nan 0.000 0.442 222 K N 0.111 120.347 120.400 -0.272 0.000 2.057 222 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 222 K C 2.165 178.689 176.600 -0.127 0.000 1.049 222 K CA 1.817 58.011 56.287 -0.155 0.000 0.931 222 K CB -0.203 32.232 32.500 -0.108 0.000 0.714 222 K HN 0.448 nan 8.250 nan 0.000 0.440 223 K N -0.287 120.042 120.400 -0.117 0.000 2.032 223 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 223 K C 2.194 178.771 176.600 -0.037 0.000 1.048 223 K CA 1.743 57.992 56.287 -0.064 0.000 0.927 223 K CB -0.364 32.114 32.500 -0.038 0.000 0.712 223 K HN 0.239 nan 8.250 nan 0.000 0.441 224 Y N 1.415 121.615 120.300 -0.167 0.000 2.181 224 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 224 Y C 1.787 177.579 175.900 -0.179 0.000 1.146 224 Y CA 1.526 59.564 58.100 -0.103 0.000 1.164 224 Y CB -0.163 38.305 38.460 0.013 0.000 0.982 224 Y HN 0.015 nan 8.280 nan 0.000 0.515 225 L N -0.235 120.840 121.223 -0.247 0.000 2.056 225 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 225 L C 2.054 178.767 176.870 -0.262 0.000 1.078 225 L CA 1.492 56.097 54.840 -0.392 0.000 0.749 225 L CB -0.598 41.318 42.059 -0.238 0.000 0.901 225 L HN 0.168 nan 8.230 nan 0.000 0.433 226 D N 0.065 120.367 120.400 -0.164 0.000 2.117 226 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 226 D C 2.107 178.345 176.300 -0.104 0.000 0.987 226 D CA 1.088 55.026 54.000 -0.104 0.000 0.829 226 D CB -0.065 40.691 40.800 -0.073 0.000 0.961 226 D HN 0.373 nan 8.370 nan 0.000 0.460 227 E N -0.014 120.104 120.200 -0.136 0.000 2.110 227 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 227 E C 1.054 177.581 176.600 -0.122 0.000 0.988 227 E CA 0.897 57.229 56.400 -0.115 0.000 0.804 227 E CB -0.082 29.554 29.700 -0.107 0.000 0.745 227 E HN 0.300 nan 8.360 nan 0.000 0.458 228 N N 0.000 118.578 118.700 -0.204 0.000 2.205 228 N HA 0.032 4.771 4.740 -0.000 0.000 0.201 228 N C -0.887 174.691 175.510 0.114 0.000 1.128 228 N CA -0.070 52.929 53.050 -0.085 0.000 0.867 228 N CB 0.730 39.083 38.487 -0.224 0.000 0.996 228 N HN -0.056 nan 8.380 nan 0.000 0.503 229 N N 0.787 119.514 118.700 0.045 0.000 2.933 229 N HA -0.142 4.598 4.740 -0.000 0.000 0.269 229 N C 0.423 176.048 175.510 0.191 0.000 1.154 229 N CA 0.151 53.257 53.050 0.093 0.000 0.662 229 N CB -0.612 37.928 38.487 0.088 0.000 1.049 229 N HN 0.247 nan 8.380 nan 0.000 0.549 230 K N 1.184 121.634 120.400 0.084 0.000 2.160 230 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 230 K C 0.689 177.399 176.600 0.183 0.000 1.047 230 K CA 1.716 58.062 56.287 0.098 0.000 0.930 230 K CB 0.083 32.590 32.500 0.011 0.000 0.720 230 K HN 0.396 nan 8.250 nan 0.000 0.450 231 D N 0.622 121.093 120.400 0.119 0.000 2.263 231 D HA -0.107 4.532 4.640 -0.000 0.000 0.208 231 D C 0.855 177.206 176.300 0.084 0.000 0.971 231 D CA 0.749 54.798 54.000 0.082 0.000 0.867 231 D CB -0.118 40.705 40.800 0.039 0.000 0.929 231 D HN 0.256 nan 8.370 nan 0.000 0.492 232 N N -0.430 118.344 118.700 0.123 0.000 2.322 232 N HA 0.058 4.798 4.740 -0.000 0.000 0.194 232 N C -0.406 175.003 175.510 -0.168 0.000 1.126 232 N CA 0.038 53.068 53.050 -0.033 0.000 0.845 232 N CB 0.252 38.673 38.487 -0.109 0.000 0.976 232 N HN 0.124 nan 8.380 nan 0.000 0.475 233 F N 0.290 120.252 119.950 0.020 0.000 2.522 233 F HA 0.465 4.991 4.527 -0.000 0.000 0.324 233 F C 0.465 176.296 175.800 0.053 0.000 1.077 233 F CA -1.085 56.947 58.000 0.053 0.000 0.944 233 F CB 1.593 40.647 39.000 0.090 0.000 1.175 233 F HN -0.247 nan 8.300 nan 0.000 0.468 234 I N 3.112 123.821 120.570 0.231 0.000 2.396 234 I HA 0.381 4.550 4.170 -0.000 0.000 0.292 234 I C -0.342 175.899 176.117 0.207 0.000 0.999 234 I CA -0.640 60.763 61.300 0.171 0.000 1.310 234 I CB 1.278 39.348 38.000 0.117 0.000 1.404 234 I HN 0.162 nan 8.210 nan 0.000 0.496 235 V N 5.321 125.329 119.914 0.158 0.000 2.588 235 V HA 0.563 4.682 4.120 -0.000 0.000 0.304 235 V C -0.071 176.096 176.094 0.121 0.000 1.042 235 V CA -0.386 62.004 62.300 0.151 0.000 0.877 235 V CB 1.996 33.897 31.823 0.130 0.000 0.996 235 V HN 0.868 nan 8.190 nan 0.000 0.425 236 S N 2.391 118.166 115.700 0.125 0.000 2.627 236 S HA 0.800 5.270 4.470 -0.000 0.000 0.283 236 S C -0.831 173.856 174.600 0.144 0.000 1.127 236 S CA -0.614 57.655 58.200 0.116 0.000 0.863 236 S CB 2.369 65.620 63.200 0.085 0.000 1.121 236 S HN 0.440 nan 8.310 nan 0.000 0.479 237 V N 1.013 121.028 119.914 0.169 0.000 2.667 237 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 237 V C 0.462 176.669 176.094 0.188 0.000 1.048 237 V CA -0.415 62.029 62.300 0.240 0.000 0.928 237 V CB 1.901 33.918 31.823 0.323 0.000 1.004 237 V HN 0.998 nan 8.190 nan 0.000 0.444 238 G N 2.599 111.495 108.800 0.161 0.000 2.495 238 G HA2 0.723 4.683 3.960 -0.000 0.000 0.318 238 G HA3 0.723 4.683 3.960 -0.000 0.000 0.318 238 G C -1.540 173.397 174.900 0.062 0.000 1.257 238 G CA -0.438 44.664 45.100 0.005 0.000 0.962 238 G HN 0.763 nan 8.290 nan 0.000 0.483 239 Y N -0.265 120.029 120.300 -0.010 0.000 2.576 239 Y HA 0.850 5.400 4.550 -0.000 0.000 0.346 239 Y C 0.568 176.422 175.900 -0.076 0.000 1.018 239 Y CA -0.996 57.071 58.100 -0.054 0.000 1.050 239 Y CB 1.252 39.642 38.460 -0.117 0.000 1.280 239 Y HN 0.725 nan 8.280 nan 0.000 0.474 240 G N 0.266 109.146 108.800 0.134 0.000 3.434 240 G HA2 0.017 3.977 3.960 -0.000 0.000 0.192 240 G HA3 0.017 3.977 3.960 -0.000 0.000 0.192 240 G C -0.021 174.780 174.900 -0.165 0.000 1.704 240 G CA -0.064 45.070 45.100 0.056 0.000 0.936 240 G HN 0.777 nan 8.290 nan 0.000 0.623 241 Y N 0.788 120.991 120.300 -0.161 0.000 2.200 241 Y HA 0.040 4.590 4.550 -0.000 0.000 0.290 241 Y C 0.724 176.571 175.900 -0.089 0.000 1.137 241 Y CA 1.406 59.381 58.100 -0.208 0.000 1.163 241 Y CB 0.219 38.705 38.460 0.043 0.000 0.988 241 Y HN 0.214 nan 8.280 nan 0.000 0.518 242 D N 0.745 121.130 120.400 -0.025 0.000 2.441 242 D HA 0.084 4.723 4.640 -0.000 0.000 0.221 242 D C 0.518 176.644 176.300 -0.289 0.000 1.156 242 D CA 0.033 53.934 54.000 -0.164 0.000 0.896 242 D CB 0.678 41.480 40.800 0.003 0.000 1.028 242 D HN 0.317 nan 8.370 nan 0.000 0.509 243 K N 2.113 122.241 120.400 -0.453 0.000 2.097 243 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 243 K C 1.371 177.335 176.600 -1.060 0.000 1.049 243 K CA 0.815 56.565 56.287 -0.894 0.000 0.933 243 K CB 0.360 32.441 32.500 -0.699 0.000 0.717 243 K HN 0.369 nan 8.250 nan 0.000 0.442 244 E N 1.092 121.002 120.200 -0.483 0.000 2.077 244 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 244 E C 1.910 178.403 176.600 -0.177 0.000 0.989 244 E CA 1.049 57.323 56.400 -0.210 0.000 0.800 244 E CB -0.163 29.503 29.700 -0.058 0.000 0.746 244 E HN 0.431 nan 8.360 nan 0.000 0.452 245 E N 0.470 120.566 120.200 -0.174 0.000 2.077 245 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 245 E C 2.121 178.679 176.600 -0.071 0.000 0.989 245 E CA 1.199 57.556 56.400 -0.073 0.000 0.800 245 E CB -0.286 29.386 29.700 -0.046 0.000 0.746 245 E HN 0.254 nan 8.360 nan 0.000 0.452 246 G N 0.475 109.108 108.800 -0.279 0.000 2.491 246 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 246 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 246 G C 1.215 176.043 174.900 -0.119 0.000 1.180 246 G CA 1.034 45.973 45.100 -0.268 0.000 0.774 246 G HN 0.245 nan 8.290 nan 0.000 0.562 247 F N 1.068 120.936 119.950 -0.136 0.000 2.171 247 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 247 F C 2.510 178.312 175.800 0.003 0.000 1.090 247 F CA 1.007 58.965 58.000 -0.069 0.000 1.293 247 F CB -0.765 38.174 39.000 -0.101 0.000 1.013 247 F HN 0.291 nan 8.300 nan 0.000 0.486 248 E N -0.177 120.133 120.200 0.184 0.000 2.106 248 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 248 E C 1.153 177.849 176.600 0.160 0.000 0.984 248 E CA 0.169 56.653 56.400 0.140 0.000 0.806 248 E CB -0.203 29.562 29.700 0.108 0.000 0.750 248 E HN 0.172 nan 8.360 nan 0.000 0.458 252 E N 1.429 121.558 120.200 -0.119 0.000 2.110 252 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 252 E C 1.751 178.214 176.600 -0.228 0.000 0.988 252 E CA 1.588 57.900 56.400 -0.146 0.000 0.804 252 E CB 0.065 29.694 29.700 -0.118 0.000 0.745 252 E HN 0.012 nan 8.360 nan 0.000 0.458 253 V N 1.665 121.348 119.914 -0.386 0.000 2.295 253 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 253 V C 2.112 178.115 176.094 -0.152 0.000 1.049 253 V CA 1.953 64.057 62.300 -0.326 0.000 1.024 253 V CB -0.466 31.129 31.823 -0.380 0.000 0.648 253 V HN 0.241 nan 8.190 nan 0.000 0.447 254 E N -0.131 120.002 120.200 -0.112 0.000 2.077 254 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 254 E C 2.429 178.999 176.600 -0.049 0.000 0.989 254 E CA 1.555 57.921 56.400 -0.056 0.000 0.800 254 E CB -0.249 29.431 29.700 -0.033 0.000 0.746 254 E HN 0.548 nan 8.360 nan 0.000 0.452 255 S N 0.005 115.672 115.700 -0.056 0.000 2.355 255 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 255 S C 2.119 176.693 174.600 -0.043 0.000 1.031 255 S CA 1.774 59.949 58.200 -0.041 0.000 0.993 255 S CB -0.263 62.915 63.200 -0.037 0.000 0.859 255 S HN 0.176 nan 8.310 nan 0.000 0.453 256 T N 2.470 116.988 114.554 -0.060 0.000 2.777 256 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 256 T C 1.624 176.294 174.700 -0.051 0.000 1.040 256 T CA 1.236 63.304 62.100 -0.053 0.000 1.141 256 T CB -0.219 68.612 68.868 -0.062 0.000 0.868 256 T HN 0.336 nan 8.240 nan 0.000 0.444 257 L N 0.563 121.752 121.223 -0.057 0.000 2.529 257 L HA 0.190 4.529 4.340 -0.000 0.000 0.223 257 L C 0.636 177.488 176.870 -0.030 0.000 1.113 257 L CA 0.154 54.966 54.840 -0.047 0.000 0.861 257 L CB -0.345 41.685 42.059 -0.048 0.000 1.012 257 L HN 0.232 nan 8.230 nan 0.000 0.461 258 D N 1.020 121.404 120.400 -0.027 0.000 2.705 258 D HA -0.144 4.496 4.640 -0.000 0.000 0.240 258 D C -0.472 175.825 176.300 -0.005 0.000 1.137 258 D CA 0.776 54.766 54.000 -0.016 0.000 0.677 258 D CB -0.714 40.078 40.800 -0.014 0.000 1.049 258 D HN 0.196 nan 8.370 nan 0.000 0.427 259 V N -2.769 117.142 119.914 -0.004 0.000 3.141 259 V HA 0.775 4.894 4.120 -0.000 0.000 0.312 259 V C -0.235 175.866 176.094 0.012 0.000 1.157 259 V CA -1.057 61.250 62.300 0.012 0.000 1.041 259 V CB 2.416 34.255 31.823 0.026 0.000 1.071 259 V HN -0.006 nan 8.190 nan 0.000 0.441 260 K N 2.113 122.528 120.400 0.024 0.000 2.274 260 K HA 0.595 4.915 4.320 -0.000 0.000 0.262 260 K C -0.697 175.928 176.600 0.042 0.000 0.961 260 K CA -0.503 55.800 56.287 0.026 0.000 0.833 260 K CB 1.804 34.319 32.500 0.025 0.000 1.102 260 K HN 0.727 nan 8.250 nan 0.000 0.436 261 L N 1.926 123.176 121.223 0.044 0.000 2.483 261 L HA 0.011 4.351 4.340 -0.000 0.000 0.276 261 L C 0.229 177.143 176.870 0.072 0.000 1.213 261 L CA 0.143 55.021 54.840 0.064 0.000 0.843 261 L CB 0.139 42.241 42.059 0.072 0.000 1.107 261 L HN 0.429 nan 8.230 nan 0.000 0.487 262 D N 0.208 120.659 120.400 0.084 0.000 2.393 262 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 262 D C 1.070 177.430 176.300 0.099 0.000 1.192 262 D CA 0.066 54.119 54.000 0.089 0.000 0.882 262 D CB 0.964 41.818 40.800 0.091 0.000 1.038 262 D HN 0.525 nan 8.370 nan 0.000 0.499 263 S N 1.944 117.705 115.700 0.101 0.000 2.447 263 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 263 S C 1.564 176.243 174.600 0.132 0.000 1.006 263 S CA 0.463 58.731 58.200 0.113 0.000 0.957 263 S CB -0.015 63.243 63.200 0.097 0.000 0.773 263 S HN 0.477 nan 8.310 nan 0.000 0.507 264 E N 1.280 121.571 120.200 0.153 0.000 2.160 264 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 264 E C 1.366 178.065 176.600 0.165 0.000 0.991 264 E CA 1.641 58.175 56.400 0.224 0.000 0.810 264 E CB -0.210 29.683 29.700 0.321 0.000 0.742 264 E HN 0.892 nan 8.360 nan 0.000 0.466 265 T N -1.173 113.432 114.554 0.084 0.000 3.134 265 T HA 0.135 4.485 4.350 -0.000 0.000 0.260 265 T C 0.411 175.118 174.700 0.012 0.000 1.027 265 T CA -0.553 61.536 62.100 -0.019 0.000 0.913 265 T CB 0.049 68.888 68.868 -0.049 0.000 1.046 265 T HN -0.144 nan 8.240 nan 0.000 0.553 266 N N 2.753 121.497 118.700 0.072 0.000 2.441 266 N HA 0.348 5.087 4.740 -0.000 0.000 0.251 266 N C -0.164 175.369 175.510 0.039 0.000 1.242 266 N CA -0.078 53.032 53.050 0.100 0.000 0.898 266 N CB 1.289 39.889 38.487 0.188 0.000 1.100 266 N HN 0.449 nan 8.380 nan 0.000 0.443 267 V N -1.929 117.963 119.914 -0.036 0.000 2.876 267 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 267 V C -0.247 175.554 176.094 -0.488 0.000 1.085 267 V CA -1.420 60.782 62.300 -0.162 0.000 0.945 267 V CB 1.500 33.235 31.823 -0.146 0.000 1.017 267 V HN 0.648 nan 8.190 nan 0.000 0.428 268 A N 4.994 127.499 122.820 -0.526 0.000 2.376 268 A HA 0.650 4.969 4.320 -0.000 0.000 0.298 268 A C 0.172 177.517 177.584 -0.399 0.000 1.271 268 A CA -0.398 51.150 52.037 -0.816 0.000 0.926 268 A CB -0.574 18.189 19.000 -0.395 0.000 1.141 268 A HN 0.897 nan 8.150 nan 0.000 0.539 269 I N 2.940 123.291 120.570 -0.364 0.000 2.821 269 I HA 0.038 4.207 4.170 -0.000 0.000 0.294 269 I C 1.438 177.585 176.117 0.050 0.000 1.210 269 I CA 0.510 61.741 61.300 -0.116 0.000 1.430 269 I CB 0.420 38.388 38.000 -0.054 0.000 1.356 269 I HN 0.709 nan 8.210 nan 0.000 0.563 270 G N 5.532 114.349 108.800 0.030 0.000 2.557 270 G HA2 0.373 4.333 3.960 -0.000 0.000 0.292 270 G HA3 0.373 4.333 3.960 -0.000 0.000 0.292 270 G C 0.989 175.927 174.900 0.063 0.000 1.237 270 G CA -0.622 44.524 45.100 0.077 0.000 0.978 270 G HN 0.676 nan 8.290 nan 0.000 0.498 271 I N -0.356 120.242 120.570 0.047 0.000 2.151 271 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 271 I C 2.827 178.920 176.117 -0.040 0.000 1.080 271 I CA 0.861 62.141 61.300 -0.033 0.000 1.339 271 I CB -0.342 37.661 38.000 0.004 0.000 1.039 271 I HN 0.202 nan 8.210 nan 0.000 0.409 272 V N 0.213 120.133 119.914 0.010 0.000 2.282 272 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 272 V C 2.487 178.620 176.094 0.066 0.000 1.057 272 V CA 2.456 64.785 62.300 0.049 0.000 1.032 272 V CB -0.678 31.176 31.823 0.051 0.000 0.645 272 V HN 0.399 nan 8.190 nan 0.000 0.447 273 S N -0.252 115.452 115.700 0.007 0.000 2.377 273 S HA -0.016 4.453 4.470 -0.000 0.000 0.223 273 S C 2.182 176.751 174.600 -0.053 0.000 1.030 273 S CA 1.124 59.312 58.200 -0.020 0.000 0.970 273 S CB -0.389 62.771 63.200 -0.067 0.000 0.830 273 S HN 0.638 nan 8.310 nan 0.000 0.473 274 A N 1.174 123.905 122.820 -0.149 0.000 1.972 274 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 274 A C 2.242 179.594 177.584 -0.386 0.000 1.169 274 A CA 1.180 53.005 52.037 -0.354 0.000 0.635 274 A CB -0.835 17.700 19.000 -0.774 0.000 0.810 274 A HN 0.330 nan 8.150 nan 0.000 0.446 275 V N -0.332 119.420 119.914 -0.270 0.000 2.469 275 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 275 V C 2.219 178.131 176.094 -0.303 0.000 1.064 275 V CA 2.072 64.195 62.300 -0.296 0.000 1.066 275 V CB -0.922 30.738 31.823 -0.273 0.000 0.667 275 V HN 0.684 nan 8.190 nan 0.000 0.461 276 H N -0.601 118.417 119.070 -0.086 0.000 2.582 276 H HA 0.046 4.601 4.556 -0.000 0.000 0.269 276 H C 2.399 177.741 175.328 0.024 0.000 0.962 276 H CA 1.605 57.646 56.048 -0.012 0.000 1.230 276 H CB 0.238 29.947 29.762 -0.088 0.000 1.445 276 H HN 0.631 nan 8.280 nan 0.000 0.528 277 T N -2.214 112.354 114.554 0.024 0.000 3.051 277 T HA 0.347 4.697 4.350 -0.000 0.000 0.255 277 T C 1.207 175.857 174.700 -0.084 0.000 1.085 277 T CA 0.459 62.587 62.100 0.046 0.000 1.109 277 T CB 0.698 69.598 68.868 0.053 0.000 0.921 277 T HN 0.515 nan 8.240 nan 0.000 0.488 278 G N 2.220 110.682 108.800 -0.563 0.000 2.712 278 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.683 278 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.683 278 G C -2.562 171.902 174.900 -0.726 0.000 1.320 278 G CA -0.434 43.939 45.100 -1.211 0.000 0.847 278 G HN 0.172 nan 8.290 nan 0.000 0.553 279 P HA 0.185 nan 4.420 nan 0.000 0.249 279 P C 0.103 177.130 177.300 -0.456 0.000 1.229 279 P CA 0.902 63.606 63.100 -0.659 0.000 0.788 279 P CB -0.049 31.120 31.700 -0.885 0.000 1.072 280 Y N 0.146 120.486 120.300 0.066 0.000 2.722 280 Y HA 0.357 4.906 4.550 -0.001 0.000 0.314 280 Y C -2.142 173.817 175.900 0.097 0.000 1.008 280 Y CA -3.485 54.680 58.100 0.108 0.000 1.294 280 Y CB -0.508 37.997 38.460 0.074 0.000 1.231 280 Y HN 0.047 nan 8.280 nan 0.000 0.558 281 P HA 0.372 nan 4.420 nan 0.000 0.278 281 P C -0.299 177.080 177.300 0.132 0.000 1.238 281 P CA -0.221 62.989 63.100 0.184 0.000 0.794 281 P CB 2.426 34.202 31.700 0.127 0.000 0.955 282 I N 0.277 120.908 120.570 0.101 0.000 2.743 282 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 282 I C -0.754 175.331 176.117 -0.054 0.000 1.343 282 I CA -0.138 61.136 61.300 -0.044 0.000 1.038 282 I CB 1.811 39.680 38.000 -0.219 0.000 1.311 282 I HN 0.681 nan 8.210 nan 0.000 0.426 283 G N 5.941 114.743 108.800 0.003 0.000 2.341 283 G HA2 0.518 4.478 3.960 -0.000 0.000 0.299 283 G HA3 0.518 4.478 3.960 -0.000 0.000 0.299 283 G C -2.209 172.940 174.900 0.415 0.000 1.274 283 G CA -0.406 44.841 45.100 0.244 0.000 0.853 283 G HN 1.010 nan 8.290 nan 0.000 0.493 284 L N -2.393 119.079 121.223 0.416 0.000 2.424 284 L HA 1.012 5.352 4.340 -0.000 0.000 0.258 284 L C -0.010 177.014 176.870 0.257 0.000 0.995 284 L CA -0.828 54.217 54.840 0.340 0.000 0.821 284 L CB 2.109 44.379 42.059 0.351 0.000 1.383 284 L HN 1.173 nan 8.230 nan 0.000 0.410 285 G N 0.677 109.581 108.800 0.174 0.000 2.481 285 G HA2 0.719 4.679 3.960 -0.000 0.000 0.315 285 G HA3 0.719 4.679 3.960 -0.000 0.000 0.315 285 G C -1.002 173.994 174.900 0.161 0.000 1.231 285 G CA -0.493 44.672 45.100 0.109 0.000 0.968 285 G HN 1.154 nan 8.290 nan 0.000 0.482 286 V N -0.532 119.487 119.914 0.174 0.000 3.078 286 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 286 V C -0.817 175.477 176.094 0.333 0.000 1.138 286 V CA -1.116 61.355 62.300 0.287 0.000 1.007 286 V CB 1.734 33.764 31.823 0.345 0.000 1.045 286 V HN 0.934 nan 8.190 nan 0.000 0.432 287 I N 1.145 121.968 120.570 0.423 0.000 2.918 287 I HA 0.571 4.740 4.170 -0.000 0.000 0.301 287 I C -0.589 175.603 176.117 0.124 0.000 1.312 287 I CA -0.873 60.611 61.300 0.307 0.000 1.007 287 I CB 2.198 40.279 38.000 0.134 0.000 1.281 287 I HN 0.758 nan 8.210 nan 0.000 0.440 288 R N 3.931 124.320 120.500 -0.185 0.000 2.590 288 R HA 0.234 4.573 4.340 -0.000 0.000 0.274 288 R C -0.752 175.412 176.300 -0.227 0.000 1.061 288 R CA -0.272 55.494 56.100 -0.557 0.000 1.081 288 R CB 0.439 30.460 30.300 -0.465 0.000 0.984 288 R HN 0.467 nan 8.270 nan 0.000 0.448 289 K N 3.287 123.544 120.400 -0.238 0.000 2.383 289 K HA -0.021 4.299 4.320 -0.000 0.000 0.286 289 K C 1.127 177.638 176.600 -0.149 0.000 1.051 289 K CA 0.000 56.205 56.287 -0.137 0.000 0.974 289 K CB 0.271 32.673 32.500 -0.164 0.000 0.968 289 K HN 0.536 nan 8.250 nan 0.000 0.475 290 Y N 1.881 122.132 120.300 -0.082 0.000 2.241 290 Y HA -0.263 4.286 4.550 -0.000 0.000 0.286 290 Y C 1.040 176.896 175.900 -0.073 0.000 1.166 290 Y CA 1.384 59.438 58.100 -0.076 0.000 1.203 290 Y CB -0.295 38.125 38.460 -0.067 0.000 0.977 290 Y HN 0.597 nan 8.280 nan 0.000 0.529 291 E N 0.517 120.141 120.200 -0.960 0.000 2.267 291 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 291 E C 2.062 178.483 176.600 -0.298 0.000 0.998 291 E CA 1.996 57.977 56.400 -0.698 0.000 0.830 291 E CB -0.350 28.983 29.700 -0.612 0.000 0.751 291 E HN 0.758 nan 8.360 nan 0.000 0.491 292 T N -2.226 112.186 114.554 -0.238 0.000 3.081 292 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 292 T C 0.798 175.432 174.700 -0.111 0.000 1.100 292 T CA -0.211 61.794 62.100 -0.157 0.000 1.038 292 T CB -0.004 68.765 68.868 -0.165 0.000 0.962 292 T HN -0.076 nan 8.240 nan 0.000 0.516 293 L N 0.000 121.169 121.223 -0.089 0.000 2.949 293 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 293 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 293 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502