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 1ie3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IICSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGQEFV NK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 K N 3.290 123.694 120.400 0.005 0.000 2.265 2 K HA 0.821 5.141 4.320 0.000 0.000 0.267 2 K C -1.484 175.124 176.600 0.014 0.000 0.994 2 K CA -0.581 55.714 56.287 0.014 0.000 0.860 2 K CB 1.234 33.746 32.500 0.020 0.000 1.099 2 K HN 0.520 nan 8.250 nan 0.000 0.448 3 V N 3.230 123.155 119.914 0.018 0.000 2.417 3 V HA 0.582 4.702 4.120 0.000 0.000 0.291 3 V C -0.262 175.857 176.094 0.042 0.000 1.024 3 V CA -0.896 61.416 62.300 0.019 0.000 0.861 3 V CB 1.254 33.081 31.823 0.006 0.000 0.985 3 V HN 0.919 nan 8.190 nan 0.000 0.436 4 A N 4.470 127.319 122.820 0.049 0.000 2.337 4 A HA 0.885 5.205 4.320 0.000 0.000 0.329 4 A C -0.850 176.783 177.584 0.081 0.000 1.146 4 A CA -0.578 51.502 52.037 0.072 0.000 0.800 4 A CB 1.659 20.695 19.000 0.060 0.000 1.220 4 A HN 0.679 nan 8.150 nan 0.000 0.472 5 V N 3.541 123.517 119.914 0.104 0.000 2.443 5 V HA 0.338 4.458 4.120 0.000 0.000 0.293 5 V C -0.506 175.668 176.094 0.135 0.000 1.021 5 V CA -0.221 62.137 62.300 0.098 0.000 0.848 5 V CB 1.208 33.075 31.823 0.073 0.000 0.998 5 V HN 0.753 nan 8.190 nan 0.000 0.424 6 L N 4.278 125.584 121.223 0.137 0.000 2.282 6 L HA 0.730 5.070 4.340 0.000 0.000 0.288 6 L C 1.117 178.040 176.870 0.087 0.000 1.033 6 L CA -0.136 54.817 54.840 0.189 0.000 0.807 6 L CB 1.324 43.515 42.059 0.220 0.000 1.209 6 L HN 0.916 nan 8.230 nan 0.000 0.423 7 G N 2.123 110.931 108.800 0.014 0.000 2.140 7 G HA2 -0.233 3.727 3.960 0.000 0.000 0.211 7 G HA3 -0.233 3.727 3.960 0.000 0.000 0.211 7 G C 0.791 175.676 174.900 -0.025 0.000 1.013 7 G CA 0.133 45.214 45.100 -0.032 0.000 0.705 7 G HN 0.850 nan 8.290 nan 0.000 0.508 8 A N -0.565 122.242 122.820 -0.020 0.000 2.178 8 A HA 0.465 4.785 4.320 0.000 0.000 0.218 8 A C 2.437 180.004 177.584 -0.027 0.000 1.157 8 A CA 2.036 54.068 52.037 -0.008 0.000 0.689 8 A CB -0.219 18.789 19.000 0.013 0.000 0.787 8 A HN 1.842 nan 8.150 nan 0.000 0.465 9 A N -0.691 122.100 122.820 -0.049 0.000 2.275 9 A HA 0.500 4.820 4.320 0.000 0.000 0.212 9 A C 1.334 178.896 177.584 -0.036 0.000 1.201 9 A CA 0.614 52.623 52.037 -0.047 0.000 0.843 9 A CB -0.515 18.447 19.000 -0.064 0.000 0.873 9 A HN 0.615 nan 8.150 nan 0.000 0.492 10 G N -1.722 107.059 108.800 -0.031 0.000 2.588 10 G HA2 0.406 4.366 3.960 0.000 0.000 0.281 10 G HA3 0.406 4.366 3.960 0.000 0.000 0.281 10 G C 1.116 176.007 174.900 -0.015 0.000 1.236 10 G CA 0.032 45.118 45.100 -0.023 0.000 0.969 10 G HN 0.363 nan 8.290 nan 0.000 0.504 11 G N -0.477 108.316 108.800 -0.012 0.000 2.491 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 11 G C 1.644 176.542 174.900 -0.004 0.000 1.180 11 G CA 1.136 46.232 45.100 -0.008 0.000 0.774 11 G HN 0.502 nan 8.290 nan 0.000 0.562 12 I N 1.124 121.693 120.570 -0.002 0.000 2.202 12 I HA -0.050 4.120 4.170 0.000 0.000 0.242 12 I C 3.152 179.272 176.117 0.004 0.000 1.091 12 I CA 0.919 62.221 61.300 0.003 0.000 1.368 12 I CB -0.714 37.289 38.000 0.005 0.000 1.058 12 I HN 0.256 nan 8.210 nan 0.000 0.410 13 G N 0.305 109.106 108.800 0.002 0.000 2.476 13 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 13 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 13 G C 1.577 176.477 174.900 0.001 0.000 1.164 13 G CA 0.633 45.736 45.100 0.004 0.000 0.768 13 G HN 0.415 nan 8.290 nan 0.000 0.560 14 Q N 0.054 119.850 119.800 -0.006 0.000 2.124 14 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 14 Q C 3.012 179.010 176.000 -0.004 0.000 0.977 14 Q CA 1.127 56.925 55.803 -0.009 0.000 0.850 14 Q CB -0.225 28.505 28.738 -0.013 0.000 0.901 14 Q HN 0.508 nan 8.270 nan 0.000 0.429 15 A N 0.801 123.620 122.820 -0.001 0.000 1.897 15 A HA -0.149 4.171 4.320 0.000 0.000 0.215 15 A C 2.012 179.598 177.584 0.004 0.000 1.181 15 A CA 0.920 52.958 52.037 0.001 0.000 0.620 15 A CB -0.508 18.493 19.000 0.001 0.000 0.821 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 L N 0.066 121.294 121.223 0.008 0.000 1.994 16 L HA -0.069 4.271 4.340 0.000 0.000 0.208 16 L C 2.632 179.509 176.870 0.012 0.000 1.071 16 L CA 2.417 57.266 54.840 0.014 0.000 0.745 16 L CB -1.087 40.985 42.059 0.022 0.000 0.892 16 L HN 0.328 nan 8.230 nan 0.000 0.431 17 A N -0.557 122.269 122.820 0.010 0.000 1.908 17 A HA -0.215 4.105 4.320 0.000 0.000 0.218 17 A C 2.260 179.845 177.584 0.001 0.000 1.181 17 A CA 1.996 54.038 52.037 0.007 0.000 0.627 17 A CB -1.118 17.884 19.000 0.004 0.000 0.818 17 A HN 0.542 nan 8.150 nan 0.000 0.445 18 L N -0.169 121.053 121.223 -0.001 0.000 1.989 18 L HA -0.137 4.203 4.340 0.000 0.000 0.211 18 L C 2.271 179.141 176.870 -0.000 0.000 1.071 18 L CA 1.918 56.757 54.840 -0.003 0.000 0.749 18 L CB -0.690 41.367 42.059 -0.003 0.000 0.890 18 L HN 0.396 nan 8.230 nan 0.000 0.431 19 L N -1.290 119.934 121.223 0.002 0.000 2.083 19 L HA -0.215 4.125 4.340 0.000 0.000 0.209 19 L C 2.493 179.363 176.870 0.000 0.000 1.083 19 L CA 1.076 55.917 54.840 0.002 0.000 0.752 19 L CB -0.485 41.577 42.059 0.004 0.000 0.899 19 L HN 0.323 nan 8.230 nan 0.000 0.433 20 L N -0.797 120.427 121.223 0.002 0.000 2.131 20 L HA -0.124 4.216 4.340 0.000 0.000 0.206 20 L C 2.697 179.567 176.870 -0.001 0.000 1.087 20 L CA 0.618 55.458 54.840 -0.000 0.000 0.767 20 L CB -0.493 41.568 42.059 0.003 0.000 0.917 20 L HN 0.182 nan 8.230 nan 0.000 0.441 21 K N 0.521 120.922 120.400 0.000 0.000 2.103 21 K HA -0.175 4.145 4.320 0.000 0.000 0.207 21 K C 1.970 178.570 176.600 0.001 0.000 1.048 21 K CA 2.146 58.433 56.287 0.000 0.000 0.930 21 K CB -0.303 32.195 32.500 -0.002 0.000 0.716 21 K HN 0.440 nan 8.250 nan 0.000 0.444 22 T N -2.680 111.874 114.554 0.000 0.000 3.081 22 T HA 0.128 4.478 4.350 0.000 0.000 0.250 22 T C 1.541 176.240 174.700 -0.002 0.000 1.100 22 T CA 0.205 62.305 62.100 0.000 0.000 1.038 22 T CB 0.363 69.232 68.868 0.001 0.000 0.962 22 T HN 0.203 nan 8.240 nan 0.000 0.516 23 Q N -0.194 119.604 119.800 -0.004 0.000 2.245 23 Q HA 0.414 4.754 4.340 0.000 0.000 0.250 23 Q C 0.117 176.110 176.000 -0.012 0.000 0.830 23 Q CA -0.247 55.551 55.803 -0.008 0.000 0.950 23 Q CB 0.637 29.370 28.738 -0.009 0.000 1.124 23 Q HN 0.445 nan 8.270 nan 0.000 0.502 24 L N 4.219 125.435 121.223 -0.011 0.000 2.485 24 L HA 0.092 4.432 4.340 0.000 0.000 0.275 24 L C -1.810 175.052 176.870 -0.012 0.000 1.207 24 L CA -1.391 53.440 54.840 -0.015 0.000 0.855 24 L CB -0.019 42.033 42.059 -0.012 0.000 1.114 24 L HN -0.007 nan 8.230 nan 0.000 0.485 25 P HA -0.015 nan 4.420 nan 0.000 0.269 25 P C -0.554 176.741 177.300 -0.007 0.000 1.217 25 P CA -0.300 62.793 63.100 -0.012 0.000 0.783 25 P CB 0.419 32.109 31.700 -0.015 0.000 0.898 26 S N 0.143 115.840 115.700 -0.005 0.000 2.560 26 S HA 0.342 4.812 4.470 0.000 0.000 0.284 26 S C 1.547 176.146 174.600 -0.001 0.000 1.327 26 S CA 0.968 59.167 58.200 -0.002 0.000 1.055 26 S CB -0.236 62.964 63.200 -0.001 0.000 0.868 26 S HN 0.943 nan 8.310 nan 0.000 0.506 27 G N 2.366 111.167 108.800 0.001 0.000 2.234 27 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 27 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 27 G C 0.323 175.225 174.900 0.003 0.000 0.997 27 G CA 0.094 45.196 45.100 0.003 0.000 0.623 27 G HN 0.730 nan 8.290 nan 0.000 0.514 28 S N 0.260 115.960 115.700 0.001 0.000 2.580 28 S HA 0.484 4.954 4.470 0.000 0.000 0.266 28 S C 0.164 174.769 174.600 0.009 0.000 1.354 28 S CA 0.525 58.726 58.200 0.002 0.000 1.008 28 S CB 1.700 64.898 63.200 -0.003 0.000 0.898 28 S HN 0.619 nan 8.310 nan 0.000 0.555 29 E N -0.001 120.207 120.200 0.013 0.000 2.293 29 E HA 0.568 4.918 4.350 0.000 0.000 0.270 29 E C -1.926 174.692 176.600 0.030 0.000 0.879 29 E CA -0.720 55.694 56.400 0.024 0.000 0.756 29 E CB 1.223 30.941 29.700 0.030 0.000 1.208 29 E HN 0.329 nan 8.360 nan 0.000 0.428 30 L N 3.490 124.736 121.223 0.038 0.000 2.406 30 L HA 0.484 4.824 4.340 0.000 0.000 0.272 30 L C -1.424 175.491 176.870 0.075 0.000 0.980 30 L CA -0.273 54.594 54.840 0.046 0.000 0.831 30 L CB 1.798 43.874 42.059 0.028 0.000 1.253 30 L HN 0.513 nan 8.230 nan 0.000 0.406 31 S N 5.604 121.371 115.700 0.111 0.000 2.478 31 S HA 0.807 5.277 4.470 0.000 0.000 0.312 31 S C -0.734 173.988 174.600 0.203 0.000 1.094 31 S CA -0.779 57.540 58.200 0.198 0.000 1.081 31 S CB 0.994 64.349 63.200 0.259 0.000 1.007 31 S HN 0.579 nan 8.310 nan 0.000 0.475 32 L N 3.603 124.954 121.223 0.214 0.000 2.325 32 L HA 0.663 5.003 4.340 0.000 0.000 0.278 32 L C -0.901 176.165 176.870 0.327 0.000 1.023 32 L CA -1.035 53.919 54.840 0.189 0.000 0.811 32 L CB 1.345 43.451 42.059 0.078 0.000 1.249 32 L HN 0.848 nan 8.230 nan 0.000 0.431 33 Y N 2.191 122.576 120.300 0.141 0.000 2.504 33 Y HA 0.626 5.176 4.550 -0.000 0.000 0.344 33 Y C -1.455 174.493 175.900 0.081 0.000 1.023 33 Y CA -0.800 57.388 58.100 0.146 0.000 1.020 33 Y CB 1.933 40.461 38.460 0.112 0.000 1.282 33 Y HN 0.628 nan 8.280 nan 0.000 0.454 34 D N 4.160 123.945 120.400 -1.025 0.000 2.683 34 D HA 0.159 4.799 4.640 0.000 0.000 0.246 34 D C 0.330 176.199 176.300 -0.718 0.000 1.238 34 D CA -0.242 53.302 54.000 -0.759 0.000 0.759 34 D CB 1.413 42.036 40.800 -0.295 0.000 1.349 34 D HN 0.713 nan 8.370 nan 0.000 0.426 35 I N -0.516 119.802 120.570 -0.420 0.000 2.761 35 I HA 0.273 4.443 4.170 0.000 0.000 0.261 35 I C 1.141 177.186 176.117 -0.120 0.000 1.198 35 I CA 0.095 61.274 61.300 -0.201 0.000 1.482 35 I CB -0.323 37.626 38.000 -0.084 0.000 1.100 35 I HN 0.254 nan 8.210 nan 0.000 0.445 36 A N 3.836 126.581 122.820 -0.125 0.000 2.548 36 A HA 0.175 4.495 4.320 0.000 0.000 0.247 36 A C -1.016 176.529 177.584 -0.065 0.000 1.067 36 A CA -0.852 51.139 52.037 -0.077 0.000 0.757 36 A CB -0.507 18.449 19.000 -0.073 0.000 0.996 36 A HN 0.290 nan 8.150 nan 0.000 0.504 37 P HA -0.116 nan 4.420 nan 0.000 0.225 37 P C 1.213 178.495 177.300 -0.030 0.000 1.148 37 P CA 1.059 64.145 63.100 -0.024 0.000 0.779 37 P CB 0.133 31.826 31.700 -0.013 0.000 0.780 38 V N 0.223 120.114 119.914 -0.038 0.000 3.141 38 V HA -0.116 4.004 4.120 0.000 0.000 0.265 38 V C 2.006 178.069 176.094 -0.051 0.000 1.126 38 V CA 2.073 64.349 62.300 -0.040 0.000 1.141 38 V CB -1.567 30.233 31.823 -0.037 0.000 0.743 38 V HN 0.110 nan 8.190 nan 0.000 0.492 39 T N 1.839 116.359 114.554 -0.058 0.000 2.665 39 T HA -0.122 4.228 4.350 0.000 0.000 0.268 39 T C -0.209 174.445 174.700 -0.077 0.000 1.035 39 T CA 2.181 64.242 62.100 -0.065 0.000 1.151 39 T CB -1.349 67.476 68.868 -0.071 0.000 0.862 39 T HN 0.562 nan 8.240 nan 0.000 0.438 40 P HA 0.036 nan 4.420 nan 0.000 0.221 40 P C 1.729 178.957 177.300 -0.121 0.000 1.150 40 P CA 1.064 64.082 63.100 -0.137 0.000 0.800 40 P CB -0.539 31.085 31.700 -0.127 0.000 0.787 41 G N -0.056 108.690 108.800 -0.090 0.000 2.448 41 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 41 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 41 G C 1.594 176.436 174.900 -0.096 0.000 1.135 41 G CA 0.332 45.380 45.100 -0.087 0.000 0.784 41 G HN 0.151 nan 8.290 nan 0.000 0.543 42 V N 1.400 121.264 119.914 -0.083 0.000 2.427 42 V HA -0.113 4.007 4.120 0.000 0.000 0.248 42 V C 3.259 179.297 176.094 -0.093 0.000 1.051 42 V CA 1.939 64.194 62.300 -0.075 0.000 1.048 42 V CB -0.646 31.142 31.823 -0.057 0.000 0.666 42 V HN 0.451 nan 8.190 nan 0.000 0.456 43 A N -0.288 122.468 122.820 -0.106 0.000 1.898 43 A HA -0.122 4.198 4.320 0.000 0.000 0.216 43 A C 2.385 179.876 177.584 -0.156 0.000 1.181 43 A CA 1.818 53.784 52.037 -0.117 0.000 0.620 43 A CB -0.606 18.311 19.000 -0.139 0.000 0.819 43 A HN 0.318 nan 8.150 nan 0.000 0.442 44 V N 0.863 120.666 119.914 -0.184 0.000 2.343 44 V HA -0.256 3.864 4.120 0.000 0.000 0.247 44 V C 2.469 178.293 176.094 -0.449 0.000 1.051 44 V CA 2.363 64.501 62.300 -0.270 0.000 1.036 44 V CB -0.743 30.956 31.823 -0.207 0.000 0.654 44 V HN 0.689 nan 8.190 nan 0.000 0.451 45 D N 0.397 120.620 120.400 -0.294 0.000 2.103 45 D HA -0.200 4.440 4.640 0.000 0.000 0.190 45 D C 2.033 178.205 176.300 -0.212 0.000 0.997 45 D CA 1.793 55.647 54.000 -0.243 0.000 0.833 45 D CB -0.265 40.468 40.800 -0.111 0.000 0.961 45 D HN 0.396 nan 8.370 nan 0.000 0.447 46 L N 0.579 121.716 121.223 -0.143 0.000 2.201 46 L HA -0.127 4.213 4.340 0.000 0.000 0.212 46 L C 2.561 179.386 176.870 -0.074 0.000 1.105 46 L CA 1.211 56.002 54.840 -0.081 0.000 0.775 46 L CB -0.416 41.609 42.059 -0.057 0.000 0.913 46 L HN 0.121 nan 8.230 nan 0.000 0.440 47 S N -1.969 113.650 115.700 -0.134 0.000 2.507 47 S HA -0.186 4.284 4.470 0.000 0.000 0.235 47 S C 1.465 176.092 174.600 0.045 0.000 0.988 47 S CA 0.666 58.826 58.200 -0.067 0.000 0.944 47 S CB -0.709 62.438 63.200 -0.088 0.000 0.762 47 S HN 0.572 nan 8.310 nan 0.000 0.526 48 H N 0.071 119.132 119.070 -0.014 0.000 2.547 48 H HA 0.374 4.930 4.556 0.000 0.000 0.266 48 H C -0.127 175.196 175.328 -0.009 0.000 0.988 48 H CA -0.305 55.736 56.048 -0.011 0.000 1.147 48 H CB 0.059 29.814 29.762 -0.012 0.000 1.365 48 H HN 0.412 nan 8.280 nan 0.000 0.589 49 I N 3.037 123.666 120.570 0.098 0.000 2.342 49 I HA 0.117 4.287 4.170 0.000 0.000 0.291 49 I C -2.004 174.137 176.117 0.039 0.000 1.010 49 I CA -2.295 59.037 61.300 0.053 0.000 1.308 49 I CB 1.406 39.423 38.000 0.030 0.000 1.400 49 I HN -0.119 nan 8.210 nan 0.000 0.488 50 P HA 0.074 nan 4.420 nan 0.000 0.249 50 P C -0.625 176.683 177.300 0.014 0.000 1.737 50 P CA -0.055 63.057 63.100 0.019 0.000 1.128 50 P CB -0.587 31.121 31.700 0.012 0.000 1.942 51 T N -2.255 112.307 114.554 0.014 0.000 2.893 51 T HA 0.612 4.962 4.350 0.000 0.000 0.293 51 T C 0.416 175.121 174.700 0.009 0.000 1.027 51 T CA -1.054 61.051 62.100 0.009 0.000 0.988 51 T CB 1.875 70.747 68.868 0.007 0.000 1.043 51 T HN 0.045 nan 8.240 nan 0.000 0.461 52 A N 2.175 124.999 122.820 0.006 0.000 2.711 52 A HA 0.527 4.847 4.320 0.000 0.000 0.242 52 A C 0.191 177.779 177.584 0.006 0.000 1.607 52 A CA -0.388 51.653 52.037 0.006 0.000 1.370 52 A CB -1.096 17.906 19.000 0.004 0.000 0.934 52 A HN 0.789 nan 8.150 nan 0.000 0.628 53 V N 1.414 121.333 119.914 0.007 0.000 2.380 53 V HA 0.142 4.262 4.120 0.000 0.000 0.286 53 V C 0.049 176.149 176.094 0.009 0.000 1.015 53 V CA -0.866 61.438 62.300 0.007 0.000 0.834 53 V CB 1.295 33.121 31.823 0.005 0.000 1.009 53 V HN 0.625 nan 8.190 nan 0.000 0.428 54 K N 4.407 124.814 120.400 0.012 0.000 2.436 54 K HA 0.499 4.819 4.320 0.000 0.000 0.275 54 K C -0.527 176.082 176.600 0.014 0.000 0.999 54 K CA 0.214 56.509 56.287 0.014 0.000 0.980 54 K CB 1.179 33.690 32.500 0.020 0.000 0.919 54 K HN 0.586 nan 8.250 nan 0.000 0.484 55 I N 1.325 121.898 120.570 0.004 0.000 2.692 55 I HA 0.313 4.483 4.170 0.000 0.000 0.293 55 I C -1.519 174.578 176.117 -0.033 0.000 1.200 55 I CA -0.747 60.551 61.300 -0.002 0.000 1.036 55 I CB 1.525 39.516 38.000 -0.015 0.000 1.258 55 I HN 0.442 nan 8.210 nan 0.000 0.421 56 K N 4.506 124.886 120.400 -0.034 0.000 2.502 56 K HA 0.697 5.017 4.320 0.000 0.000 0.257 56 K C -0.893 175.565 176.600 -0.236 0.000 0.938 56 K CA -0.715 55.471 56.287 -0.169 0.000 0.819 56 K CB 2.220 34.638 32.500 -0.137 0.000 1.333 56 K HN 0.780 nan 8.250 nan 0.000 0.434 57 G N 1.186 109.698 108.800 -0.480 0.000 2.519 57 G HA2 0.815 4.775 3.960 0.000 0.000 0.307 57 G HA3 0.815 4.775 3.960 0.000 0.000 0.307 57 G C -1.397 173.113 174.900 -0.650 0.000 1.266 57 G CA -0.434 44.467 45.100 -0.332 0.000 0.970 57 G HN 0.242 nan 8.290 nan 0.000 0.481 58 F N 0.016 120.020 119.950 0.089 0.000 2.626 58 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 58 F C 0.527 176.405 175.800 0.130 0.000 1.088 58 F CA -0.787 57.292 58.000 0.133 0.000 0.949 58 F CB 2.554 41.674 39.000 0.200 0.000 1.322 58 F HN 0.688 nan 8.300 nan 0.000 0.461 59 S N -0.284 115.603 115.700 0.312 0.000 2.806 59 S HA 1.007 5.477 4.470 0.000 0.000 0.306 59 S C -0.269 174.488 174.600 0.262 0.000 1.167 59 S CA -0.454 57.834 58.200 0.147 0.000 0.847 59 S CB 1.518 64.738 63.200 0.034 0.000 1.216 59 S HN 2.025 nan 8.310 nan 0.000 0.532 60 G N 0.792 109.697 108.800 0.175 0.000 2.466 60 G HA2 -0.022 3.938 3.960 0.000 0.000 0.316 60 G HA3 -0.022 3.938 3.960 0.000 0.000 0.316 60 G C -0.178 174.872 174.900 0.250 0.000 1.270 60 G CA 0.001 45.210 45.100 0.182 0.000 0.982 60 G HN 1.184 nan 8.290 nan 0.000 0.506 61 E N -0.684 119.619 120.200 0.173 0.000 2.476 61 E HA 0.274 4.624 4.350 0.000 0.000 0.196 61 E C -0.307 176.343 176.600 0.083 0.000 1.029 61 E CA 0.018 56.512 56.400 0.156 0.000 0.896 61 E CB 0.850 30.601 29.700 0.085 0.000 1.012 61 E HN 0.318 nan 8.360 nan 0.000 0.475 62 D N 0.831 121.249 120.400 0.031 0.000 2.471 62 D HA 0.294 4.934 4.640 0.000 0.000 0.245 62 D C -0.028 176.057 176.300 -0.359 0.000 1.116 62 D CA -0.575 53.351 54.000 -0.123 0.000 0.853 62 D CB 1.754 42.508 40.800 -0.077 0.000 1.123 62 D HN 0.069 nan 8.370 nan 0.000 0.540 63 A N 2.994 125.436 122.820 -0.630 0.000 2.251 63 A HA 0.040 4.360 4.320 0.000 0.000 0.209 63 A C 1.841 179.102 177.584 -0.537 0.000 1.187 63 A CA 0.467 51.910 52.037 -0.990 0.000 0.823 63 A CB -0.175 18.175 19.000 -1.084 0.000 0.846 63 A HN 0.600 nan 8.150 nan 0.000 0.486 64 T N 2.048 116.384 114.554 -0.364 0.000 2.592 64 T HA -0.159 4.191 4.350 0.000 0.000 0.267 64 T C -0.119 174.385 174.700 -0.328 0.000 1.060 64 T CA 2.133 64.069 62.100 -0.272 0.000 1.167 64 T CB -1.280 67.476 68.868 -0.187 0.000 0.863 64 T HN 0.515 nan 8.240 nan 0.000 0.431 65 P HA -0.077 nan 4.420 nan 0.000 0.217 65 P C 1.253 178.109 177.300 -0.739 0.000 1.148 65 P CA 1.627 64.370 63.100 -0.595 0.000 0.828 65 P CB -0.175 31.050 31.700 -0.792 0.000 0.783 66 A N -0.590 121.759 122.820 -0.785 0.000 2.016 66 A HA 0.007 4.327 4.320 0.000 0.000 0.217 66 A C 2.314 179.799 177.584 -0.166 0.000 1.162 66 A CA 0.820 52.627 52.037 -0.382 0.000 0.662 66 A CB -1.218 17.701 19.000 -0.134 0.000 0.812 66 A HN 0.153 nan 8.150 nan 0.000 0.450 67 L N -0.373 120.728 121.223 -0.203 0.000 2.375 67 L HA 0.060 4.400 4.340 0.000 0.000 0.215 67 L C 0.337 177.155 176.870 -0.086 0.000 1.108 67 L CA -0.072 54.698 54.840 -0.117 0.000 0.830 67 L CB -0.302 41.680 42.059 -0.128 0.000 0.959 67 L HN 0.316 nan 8.230 nan 0.000 0.457 68 E N 0.978 121.113 120.200 -0.109 0.000 2.493 68 E HA 0.079 4.429 4.350 0.000 0.000 0.255 68 E C 1.111 177.688 176.600 -0.037 0.000 0.999 68 E CA 0.646 57.003 56.400 -0.070 0.000 0.934 68 E CB 0.255 29.908 29.700 -0.078 0.000 0.940 68 E HN 0.359 nan 8.360 nan 0.000 0.473 69 G N 2.567 111.354 108.800 -0.022 0.000 2.184 69 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 69 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 69 G C 0.467 175.366 174.900 -0.001 0.000 0.975 69 G CA 0.052 45.148 45.100 -0.008 0.000 0.642 69 G HN 0.827 nan 8.290 nan 0.000 0.536 70 A N 0.088 122.907 122.820 -0.003 0.000 2.546 70 A HA 0.477 4.797 4.320 0.000 0.000 0.243 70 A C 1.180 178.771 177.584 0.012 0.000 1.063 70 A CA 1.073 53.114 52.037 0.007 0.000 0.757 70 A CB 0.266 19.270 19.000 0.007 0.000 0.991 70 A HN 0.280 nan 8.150 nan 0.000 0.503 71 D N 0.811 121.218 120.400 0.011 0.000 2.324 71 D HA 0.141 4.781 4.640 0.000 0.000 0.212 71 D C -0.119 176.189 176.300 0.014 0.000 0.984 71 D CA 1.071 55.078 54.000 0.010 0.000 0.885 71 D CB 0.505 41.305 40.800 0.000 0.000 0.996 71 D HN 0.268 nan 8.370 nan 0.000 0.505 72 V N 1.574 121.494 119.914 0.010 0.000 2.638 72 V HA 0.332 4.452 4.120 0.000 0.000 0.306 72 V C -0.398 175.716 176.094 0.033 0.000 1.052 72 V CA -0.780 61.526 62.300 0.010 0.000 0.885 72 V CB 2.811 34.614 31.823 -0.033 0.000 0.999 72 V HN -0.243 nan 8.190 nan 0.000 0.424 73 V N 5.980 125.930 119.914 0.059 0.000 2.487 73 V HA 0.556 4.676 4.120 0.000 0.000 0.298 73 V C -0.493 175.657 176.094 0.094 0.000 1.028 73 V CA -0.528 61.815 62.300 0.071 0.000 0.860 73 V CB 1.846 33.712 31.823 0.072 0.000 0.991 73 V HN 0.645 nan 8.190 nan 0.000 0.427 74 L N 5.844 127.121 121.223 0.090 0.000 2.325 74 L HA 0.617 4.957 4.340 0.000 0.000 0.281 74 L C -0.751 176.172 176.870 0.088 0.000 1.004 74 L CA -0.387 54.514 54.840 0.102 0.000 0.823 74 L CB 1.915 44.032 42.059 0.096 0.000 1.236 74 L HN 0.506 nan 8.230 nan 0.000 0.415 75 I N 2.596 123.215 120.570 0.081 0.000 2.330 75 I HA 0.196 4.366 4.170 0.000 0.000 0.289 75 I C 0.642 176.785 176.117 0.044 0.000 1.001 75 I CA 0.072 61.412 61.300 0.067 0.000 1.193 75 I CB 1.723 39.761 38.000 0.064 0.000 1.345 75 I HN 0.674 nan 8.210 nan 0.000 0.461 76 S N 3.597 119.320 115.700 0.038 0.000 2.819 76 S HA 0.436 4.906 4.470 0.000 0.000 0.249 76 S C 0.505 175.111 174.600 0.011 0.000 1.030 76 S CA -0.481 57.732 58.200 0.020 0.000 1.052 76 S CB 0.428 63.640 63.200 0.020 0.000 1.017 76 S HN 0.601 nan 8.310 nan 0.000 0.576 77 A N 0.989 123.819 122.820 0.017 0.000 2.366 77 A HA 0.812 5.132 4.320 0.000 0.000 0.250 77 A C 1.064 178.644 177.584 -0.007 0.000 1.099 77 A CA 0.348 52.387 52.037 0.004 0.000 0.794 77 A CB -0.513 18.500 19.000 0.020 0.000 1.056 77 A HN 1.774 nan 8.150 nan 0.000 0.499 78 G N -2.357 106.434 108.800 -0.015 0.000 2.334 78 G HA2 0.388 4.348 3.960 0.000 0.000 0.315 78 G HA3 0.388 4.348 3.960 0.000 0.000 0.315 78 G C -1.308 173.579 174.900 -0.022 0.000 1.284 78 G CA -0.260 44.826 45.100 -0.024 0.000 0.985 78 G HN 1.554 nan 8.290 nan 0.000 0.504 79 V N 1.089 120.990 119.914 -0.023 0.000 2.407 79 V HA 0.627 4.747 4.120 0.000 0.000 0.291 79 V C 1.230 177.317 176.094 -0.011 0.000 1.018 79 V CA 0.527 62.817 62.300 -0.017 0.000 0.842 79 V CB 0.732 32.545 31.823 -0.016 0.000 0.996 79 V HN 1.880 nan 8.190 nan 0.000 0.426 80 A N 5.441 128.256 122.820 -0.009 0.000 1.897 80 A HA 0.176 4.496 4.320 0.000 0.000 0.215 80 A C 0.939 178.520 177.584 -0.005 0.000 1.181 80 A CA 1.109 53.143 52.037 -0.006 0.000 0.620 80 A CB 0.115 19.111 19.000 -0.006 0.000 0.821 80 A HN 0.836 nan 8.150 nan 0.000 0.443 81 R N -1.437 119.060 120.500 -0.005 0.000 2.858 81 R HA 0.392 4.732 4.340 0.000 0.000 0.252 81 R C -2.199 174.099 176.300 -0.003 0.000 1.063 81 R CA -0.457 55.641 56.100 -0.003 0.000 0.955 81 R CB 0.196 30.494 30.300 -0.003 0.000 1.259 81 R HN 0.125 nan 8.270 nan 0.000 0.477 82 K N 2.400 122.799 120.400 -0.002 0.000 2.464 82 K HA 0.479 4.799 4.320 0.000 0.000 0.253 82 K C -2.570 174.030 176.600 0.000 0.000 0.933 82 K CA -1.973 54.313 56.287 -0.001 0.000 0.801 82 K CB 3.199 35.698 32.500 -0.002 0.000 1.271 82 K HN 0.488 nan 8.250 nan 0.000 0.430 83 P HA -0.037 nan 4.420 nan 0.000 0.264 83 P C 0.569 177.871 177.300 0.002 0.000 1.193 83 P CA 0.797 63.898 63.100 0.001 0.000 0.763 83 P CB 0.673 32.373 31.700 -0.000 0.000 0.810 84 G N 2.375 111.177 108.800 0.003 0.000 2.234 84 G HA2 -0.210 3.750 3.960 0.000 0.000 0.235 84 G HA3 -0.210 3.750 3.960 0.000 0.000 0.235 84 G C 0.139 175.044 174.900 0.008 0.000 0.997 84 G CA -0.208 44.895 45.100 0.005 0.000 0.623 84 G HN 0.502 nan 8.290 nan 0.000 0.514 85 M N 2.274 121.879 119.600 0.008 0.000 2.264 85 M HA 0.410 4.890 4.480 0.000 0.000 0.352 85 M C 0.207 176.515 176.300 0.013 0.000 1.173 85 M CA -0.527 54.780 55.300 0.012 0.000 1.075 85 M CB 1.236 33.843 32.600 0.011 0.000 1.621 85 M HN 0.484 nan 8.290 nan 0.000 0.457 86 D N 3.008 123.418 120.400 0.018 0.000 2.595 86 D HA 0.333 4.973 4.640 0.000 0.000 0.268 86 D C 0.586 176.900 176.300 0.024 0.000 1.181 86 D CA -0.524 53.486 54.000 0.016 0.000 1.085 86 D CB 0.810 41.618 40.800 0.013 0.000 1.186 86 D HN 0.532 nan 8.370 nan 0.000 0.621 87 R N -0.145 120.366 120.500 0.018 0.000 2.115 87 R HA -0.181 4.159 4.340 0.000 0.000 0.239 87 R C 2.453 178.788 176.300 0.059 0.000 1.133 87 R CA 2.540 58.652 56.100 0.021 0.000 0.935 87 R CB -0.864 29.433 30.300 -0.005 0.000 0.853 87 R HN 0.637 nan 8.270 nan 0.000 0.433 88 S N 0.872 116.609 115.700 0.062 0.000 2.399 88 S HA -0.142 4.328 4.470 0.000 0.000 0.231 88 S C 1.417 176.109 174.600 0.152 0.000 1.022 88 S CA 1.401 59.674 58.200 0.122 0.000 0.983 88 S CB -0.197 63.056 63.200 0.089 0.000 0.803 88 S HN 0.208 nan 8.310 nan 0.000 0.480 89 D N 1.802 122.255 120.400 0.088 0.000 2.084 89 D HA -0.005 4.635 4.640 0.000 0.000 0.196 89 D C 1.925 178.255 176.300 0.050 0.000 0.985 89 D CA 0.864 54.902 54.000 0.063 0.000 0.826 89 D CB -0.494 40.329 40.800 0.038 0.000 0.978 89 D HN 0.285 nan 8.370 nan 0.000 0.456 90 L N 0.425 121.680 121.223 0.052 0.000 2.042 90 L HA -0.150 4.190 4.340 0.000 0.000 0.210 90 L C 2.253 179.139 176.870 0.027 0.000 1.076 90 L CA 1.106 55.966 54.840 0.032 0.000 0.749 90 L CB -0.945 41.135 42.059 0.035 0.000 0.893 90 L HN 0.004 nan 8.230 nan 0.000 0.432 91 F N 0.681 120.593 119.950 -0.062 0.000 2.069 91 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 91 F C 2.431 178.141 175.800 -0.150 0.000 1.113 91 F CA 1.734 59.670 58.000 -0.107 0.000 1.214 91 F CB -0.507 38.438 39.000 -0.092 0.000 0.978 91 F HN 0.200 nan 8.300 nan 0.000 0.474 92 N N 0.558 119.091 118.700 -0.279 0.000 2.120 92 N HA -0.159 4.581 4.740 0.000 0.000 0.188 92 N C 2.075 177.434 175.510 -0.251 0.000 1.024 92 N CA 1.814 54.681 53.050 -0.305 0.000 0.852 92 N CB -0.658 37.838 38.487 0.016 0.000 1.003 92 N HN 0.285 nan 8.380 nan 0.000 0.424 93 V N 2.283 122.108 119.914 -0.148 0.000 2.261 93 V HA -0.174 3.946 4.120 0.000 0.000 0.246 93 V C 1.995 177.996 176.094 -0.155 0.000 1.047 93 V CA 1.382 63.621 62.300 -0.101 0.000 1.015 93 V CB -0.508 31.284 31.823 -0.051 0.000 0.642 93 V HN 0.301 nan 8.190 nan 0.000 0.446 94 N N 0.454 119.033 118.700 -0.201 0.000 2.188 94 N HA -0.102 4.638 4.740 0.000 0.000 0.184 94 N C 1.891 177.209 175.510 -0.320 0.000 1.018 94 N CA 1.585 54.515 53.050 -0.201 0.000 0.858 94 N CB -0.357 38.043 38.487 -0.145 0.000 0.989 94 N HN 0.502 nan 8.380 nan 0.000 0.426 95 A N 0.759 123.198 122.820 -0.634 0.000 1.902 95 A HA 0.001 4.321 4.320 0.000 0.000 0.217 95 A C 2.376 179.688 177.584 -0.452 0.000 1.181 95 A CA 1.860 53.346 52.037 -0.918 0.000 0.623 95 A CB -1.096 16.590 19.000 -2.190 0.000 0.818 95 A HN 0.351 nan 8.150 nan 0.000 0.443 96 G N -0.296 108.377 108.800 -0.212 0.000 2.422 96 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 96 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 96 G C 1.494 176.402 174.900 0.013 0.000 1.140 96 G CA 1.006 46.148 45.100 0.068 0.000 0.775 96 G HN 0.475 nan 8.290 nan 0.000 0.545 97 I N 0.393 120.937 120.570 -0.043 0.000 2.286 97 I HA -0.115 4.055 4.170 0.000 0.000 0.245 97 I C 2.668 178.781 176.117 -0.006 0.000 1.104 97 I CA 0.446 61.738 61.300 -0.014 0.000 1.397 97 I CB -0.108 37.878 38.000 -0.024 0.000 1.072 97 I HN 0.004 nan 8.210 nan 0.000 0.417 98 V N 1.060 120.949 119.914 -0.042 0.000 2.515 98 V HA -0.269 3.851 4.120 0.000 0.000 0.250 98 V C 2.470 178.566 176.094 0.004 0.000 1.058 98 V CA 1.704 63.989 62.300 -0.024 0.000 1.064 98 V CB -0.738 31.050 31.823 -0.058 0.000 0.675 98 V HN 0.417 nan 8.190 nan 0.000 0.461 99 K N 0.818 121.231 120.400 0.021 0.000 1.985 99 K HA -0.244 4.076 4.320 0.000 0.000 0.210 99 K C 2.240 178.865 176.600 0.043 0.000 1.047 99 K CA 1.867 58.192 56.287 0.062 0.000 0.932 99 K CB -0.395 32.193 32.500 0.147 0.000 0.716 99 K HN 0.459 nan 8.250 nan 0.000 0.439 100 N N 1.065 119.790 118.700 0.042 0.000 2.061 100 N HA -0.193 4.547 4.740 0.000 0.000 0.193 100 N C 1.952 177.477 175.510 0.026 0.000 1.030 100 N CA 1.583 54.652 53.050 0.033 0.000 0.856 100 N CB -0.132 38.378 38.487 0.039 0.000 1.023 100 N HN 0.246 nan 8.380 nan 0.000 0.424 101 L N 0.467 121.711 121.223 0.035 0.000 2.056 101 L HA -0.103 4.237 4.340 0.000 0.000 0.207 101 L C 2.548 179.430 176.870 0.021 0.000 1.078 101 L CA 0.685 55.546 54.840 0.035 0.000 0.749 101 L CB -0.459 41.637 42.059 0.062 0.000 0.901 101 L HN -0.015 nan 8.230 nan 0.000 0.433 102 V N -0.338 119.591 119.914 0.025 0.000 2.407 102 V HA -0.288 3.832 4.120 0.000 0.000 0.248 102 V C 2.466 178.570 176.094 0.017 0.000 1.055 102 V CA 1.579 63.894 62.300 0.026 0.000 1.049 102 V CB -0.603 31.235 31.823 0.026 0.000 0.662 102 V HN 0.496 nan 8.190 nan 0.000 0.455 103 Q N -0.401 119.406 119.800 0.012 0.000 2.096 103 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 103 Q C 2.381 178.377 176.000 -0.007 0.000 0.982 103 Q CA 1.866 57.672 55.803 0.005 0.000 0.850 103 Q CB -0.216 28.524 28.738 0.005 0.000 0.901 103 Q HN 0.700 nan 8.270 nan 0.000 0.422 104 Q N -0.227 119.562 119.800 -0.019 0.000 2.119 104 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 104 Q C 2.269 178.244 176.000 -0.041 0.000 0.972 104 Q CA 1.262 57.037 55.803 -0.046 0.000 0.847 104 Q CB 0.030 28.719 28.738 -0.082 0.000 0.903 104 Q HN 0.222 nan 8.270 nan 0.000 0.433 105 V N 1.250 121.151 119.914 -0.020 0.000 2.287 105 V HA -0.306 3.814 4.120 0.000 0.000 0.248 105 V C 2.345 178.443 176.094 0.007 0.000 1.053 105 V CA 1.916 64.213 62.300 -0.004 0.000 1.027 105 V CB -1.057 30.781 31.823 0.024 0.000 0.646 105 V HN 0.397 nan 8.190 nan 0.000 0.447 106 A N -0.445 122.384 122.820 0.015 0.000 1.940 106 A HA -0.290 4.030 4.320 0.000 0.000 0.219 106 A C 2.369 179.959 177.584 0.009 0.000 1.176 106 A CA 2.341 54.391 52.037 0.022 0.000 0.631 106 A CB -0.453 18.562 19.000 0.025 0.000 0.814 106 A HN 0.556 nan 8.150 nan 0.000 0.446 107 K N -1.378 119.019 120.400 -0.006 0.000 2.076 107 K HA -0.070 4.250 4.320 0.000 0.000 0.204 107 K C 1.880 178.467 176.600 -0.021 0.000 1.051 107 K CA 1.674 57.953 56.287 -0.014 0.000 0.949 107 K CB -0.099 32.387 32.500 -0.023 0.000 0.726 107 K HN 0.475 nan 8.250 nan 0.000 0.443 108 T N 0.015 114.550 114.554 -0.032 0.000 2.837 108 T HA -0.025 4.325 4.350 0.000 0.000 0.248 108 T C 1.073 175.758 174.700 -0.026 0.000 1.033 108 T CA 0.849 62.925 62.100 -0.040 0.000 1.150 108 T CB -0.032 68.794 68.868 -0.070 0.000 0.865 108 T HN 0.486 nan 8.240 nan 0.000 0.425 109 C N 2.453 121.744 119.300 -0.016 0.000 2.955 109 C HA 0.518 4.978 4.460 0.000 0.000 0.262 109 C C -1.447 173.554 174.990 0.019 0.000 1.279 109 C CA -2.199 56.818 59.018 -0.001 0.000 1.615 109 C CB 0.223 27.962 27.740 -0.002 0.000 1.755 109 C HN 0.279 nan 8.230 nan 0.000 0.452 110 P HA -0.086 nan 4.420 nan 0.000 0.222 110 P C 0.779 178.107 177.300 0.046 0.000 1.147 110 P CA 1.461 64.583 63.100 0.037 0.000 0.790 110 P CB 0.281 32.000 31.700 0.030 0.000 0.780 111 K N -0.334 120.088 120.400 0.036 0.000 2.446 111 K HA 0.351 4.671 4.320 0.000 0.000 0.203 111 K C 0.637 177.266 176.600 0.049 0.000 1.027 111 K CA -0.304 56.007 56.287 0.039 0.000 1.166 111 K CB -0.100 32.415 32.500 0.025 0.000 0.869 111 K HN 0.078 nan 8.250 nan 0.000 0.504 112 A N 0.034 122.888 122.820 0.057 0.000 2.304 112 A HA 0.345 4.665 4.320 0.000 0.000 0.301 112 A C -0.174 177.474 177.584 0.108 0.000 1.132 112 A CA -0.659 51.417 52.037 0.066 0.000 0.819 112 A CB 0.465 19.496 19.000 0.051 0.000 1.094 112 A HN 0.331 nan 8.150 nan 0.000 0.492 113 C N 1.872 121.246 119.300 0.123 0.000 2.585 113 C HA 0.401 4.861 4.460 0.000 0.000 0.406 113 C C 0.401 175.520 174.990 0.215 0.000 1.312 113 C CA -0.029 59.120 59.018 0.218 0.000 1.924 113 C CB -1.513 26.342 27.740 0.192 0.000 2.578 113 C HN 0.577 nan 8.230 nan 0.000 0.580 114 I N 2.847 123.604 120.570 0.311 0.000 2.404 114 I HA 0.541 4.711 4.170 0.000 0.000 0.293 114 I C 0.695 177.035 176.117 0.372 0.000 0.992 114 I CA 0.157 61.617 61.300 0.267 0.000 1.149 114 I CB 1.301 39.428 38.000 0.212 0.000 1.315 114 I HN 0.794 nan 8.210 nan 0.000 0.446 115 G N 7.234 116.203 108.800 0.281 0.000 2.574 115 G HA2 0.663 4.623 3.960 0.000 0.000 0.306 115 G HA3 0.663 4.623 3.960 0.000 0.000 0.306 115 G C -0.690 174.302 174.900 0.152 0.000 1.334 115 G CA -0.389 44.889 45.100 0.296 0.000 0.954 115 G HN 0.472 nan 8.290 nan 0.000 0.500 116 I N 3.296 123.926 120.570 0.100 0.000 2.315 116 I HA 0.272 4.442 4.170 0.000 0.000 0.291 116 I C 0.609 176.709 176.117 -0.027 0.000 1.006 116 I CA -0.469 60.857 61.300 0.043 0.000 1.265 116 I CB 1.821 39.850 38.000 0.049 0.000 1.387 116 I HN 0.456 nan 8.210 nan 0.000 0.475 117 I N 3.053 123.610 120.570 -0.021 0.000 3.339 117 I HA 0.007 4.177 4.170 0.000 0.000 0.285 117 I C 0.855 176.958 176.117 -0.023 0.000 1.201 117 I CA 0.398 61.670 61.300 -0.046 0.000 1.434 117 I CB 0.197 38.186 38.000 -0.018 0.000 1.152 117 I HN 0.509 nan 8.210 nan 0.000 0.443 118 T N 3.296 117.844 114.554 -0.010 0.000 2.905 118 T HA -0.012 4.338 4.350 0.000 0.000 0.299 118 T C 0.235 174.931 174.700 -0.006 0.000 1.024 118 T CA 0.292 62.387 62.100 -0.009 0.000 1.151 118 T CB 0.025 68.882 68.868 -0.018 0.000 0.987 118 T HN 0.118 nan 8.240 nan 0.000 0.535 119 N N 3.496 122.199 118.700 0.005 0.000 2.489 119 N HA 0.367 5.107 4.740 0.000 0.000 0.284 119 N C -2.436 173.086 175.510 0.020 0.000 1.158 119 N CA -1.852 51.208 53.050 0.018 0.000 0.965 119 N CB 1.131 39.631 38.487 0.021 0.000 1.195 119 N HN 0.360 nan 8.380 nan 0.000 0.506 120 P HA 0.107 nan 4.420 nan 0.000 0.287 120 P C 0.810 178.103 177.300 -0.013 0.000 1.307 120 P CA -0.237 62.870 63.100 0.012 0.000 0.777 120 P CB 0.908 32.608 31.700 -0.000 0.000 0.883 121 V N 3.338 123.238 119.914 -0.023 0.000 2.453 121 V HA -0.285 3.835 4.120 0.000 0.000 0.252 121 V C 2.184 178.156 176.094 -0.202 0.000 1.068 121 V CA 1.927 64.171 62.300 -0.093 0.000 1.070 121 V CB -1.228 30.511 31.823 -0.140 0.000 0.664 121 V HN 0.506 nan 8.190 nan 0.000 0.461 122 N N 0.044 118.577 118.700 -0.278 0.000 2.205 122 N HA -0.131 4.609 4.740 0.000 0.000 0.186 122 N C 1.845 177.333 175.510 -0.037 0.000 1.015 122 N CA 2.004 54.872 53.050 -0.303 0.000 0.862 122 N CB -0.394 37.974 38.487 -0.199 0.000 0.986 122 N HN 0.524 nan 8.380 nan 0.000 0.429 123 T N -0.836 113.700 114.554 -0.031 0.000 3.033 123 T HA -0.016 4.334 4.350 0.000 0.000 0.248 123 T C 2.025 176.720 174.700 -0.009 0.000 1.040 123 T CA 1.289 63.398 62.100 0.014 0.000 1.133 123 T CB -0.315 68.612 68.868 0.099 0.000 0.895 123 T HN 0.454 nan 8.240 nan 0.000 0.465 124 T N 1.842 116.387 114.554 -0.015 0.000 2.833 124 T HA -0.101 4.249 4.350 0.000 0.000 0.269 124 T C 2.186 176.844 174.700 -0.069 0.000 1.054 124 T CA 1.360 63.430 62.100 -0.050 0.000 1.135 124 T CB -0.991 67.850 68.868 -0.045 0.000 0.869 124 T HN 0.327 nan 8.240 nan 0.000 0.466 125 V N 0.607 120.478 119.914 -0.072 0.000 2.667 125 V HA 0.240 4.360 4.120 0.000 0.000 0.252 125 V C 2.789 178.676 176.094 -0.346 0.000 1.065 125 V CA 1.125 63.353 62.300 -0.120 0.000 1.083 125 V CB -1.495 30.317 31.823 -0.019 0.000 0.692 125 V HN 0.565 nan 8.190 nan 0.000 0.468 126 A N 1.026 123.556 122.820 -0.484 0.000 1.873 126 A HA -0.038 4.282 4.320 0.000 0.000 0.215 126 A C 2.184 179.672 177.584 -0.159 0.000 1.186 126 A CA 2.098 53.833 52.037 -0.504 0.000 0.616 126 A CB -0.683 18.124 19.000 -0.322 0.000 0.823 126 A HN 0.577 nan 8.150 nan 0.000 0.442 127 I N -0.066 120.454 120.570 -0.083 0.000 2.163 127 I HA -0.336 3.834 4.170 0.000 0.000 0.243 127 I C 3.014 179.112 176.117 -0.032 0.000 1.085 127 I CA 1.231 62.528 61.300 -0.005 0.000 1.347 127 I CB -0.464 37.537 38.000 0.001 0.000 1.044 127 I HN 0.371 nan 8.210 nan 0.000 0.408 128 A N 0.827 123.615 122.820 -0.054 0.000 1.883 128 A HA -0.240 4.080 4.320 0.000 0.000 0.217 128 A C 2.571 180.091 177.584 -0.106 0.000 1.186 128 A CA 2.176 54.188 52.037 -0.042 0.000 0.624 128 A CB -0.992 18.004 19.000 -0.006 0.000 0.822 128 A HN 0.465 nan 8.150 nan 0.000 0.444 129 A N -0.517 122.199 122.820 -0.175 0.000 1.873 129 A HA -0.234 4.086 4.320 0.000 0.000 0.218 129 A C 1.980 179.301 177.584 -0.438 0.000 1.193 129 A CA 2.295 54.050 52.037 -0.470 0.000 0.629 129 A CB -0.632 18.216 19.000 -0.252 0.000 0.826 129 A HN 0.546 nan 8.150 nan 0.000 0.447 130 E N -0.494 119.595 120.200 -0.185 0.000 2.077 130 E HA -0.118 4.232 4.350 0.000 0.000 0.193 130 E C 1.914 178.470 176.600 -0.074 0.000 0.989 130 E CA 1.348 57.689 56.400 -0.098 0.000 0.800 130 E CB -0.310 29.382 29.700 -0.014 0.000 0.746 130 E HN 0.283 nan 8.360 nan 0.000 0.452 131 V N 0.496 120.378 119.914 -0.054 0.000 2.332 131 V HA -0.268 3.852 4.120 0.000 0.000 0.248 131 V C 2.315 178.396 176.094 -0.022 0.000 1.055 131 V CA 1.704 63.991 62.300 -0.021 0.000 1.038 131 V CB -0.458 31.364 31.823 -0.001 0.000 0.651 131 V HN 0.310 nan 8.190 nan 0.000 0.450 132 L N -0.785 120.408 121.223 -0.049 0.000 2.141 132 L HA -0.163 4.177 4.340 0.000 0.000 0.209 132 L C 2.547 179.445 176.870 0.046 0.000 1.094 132 L CA 1.514 56.362 54.840 0.013 0.000 0.763 132 L CB -0.554 41.541 42.059 0.061 0.000 0.908 132 L HN 0.293 nan 8.230 nan 0.000 0.437 133 K N 0.314 120.700 120.400 -0.024 0.000 1.984 133 K HA -0.146 4.174 4.320 0.000 0.000 0.209 133 K C 2.052 178.677 176.600 0.041 0.000 1.046 133 K CA 1.222 57.539 56.287 0.050 0.000 0.934 133 K CB -0.129 32.376 32.500 0.008 0.000 0.717 133 K HN 0.179 nan 8.250 nan 0.000 0.438 134 K N 0.417 120.825 120.400 0.014 0.000 2.286 134 K HA -0.157 4.163 4.320 0.000 0.000 0.203 134 K C 1.911 178.522 176.600 0.019 0.000 1.045 134 K CA 1.322 57.617 56.287 0.014 0.000 0.935 134 K CB -0.118 32.385 32.500 0.004 0.000 0.737 134 K HN 0.180 nan 8.250 nan 0.000 0.460 135 A N 0.387 123.222 122.820 0.025 0.000 2.195 135 A HA 0.224 4.544 4.320 0.000 0.000 0.210 135 A C 1.363 178.969 177.584 0.036 0.000 1.165 135 A CA 0.745 52.798 52.037 0.026 0.000 0.806 135 A CB 0.000 19.016 19.000 0.027 0.000 0.847 135 A HN 0.367 nan 8.150 nan 0.000 0.482 136 G N -0.856 107.976 108.800 0.052 0.000 2.182 136 G HA2 -0.155 3.805 3.960 0.000 0.000 0.248 136 G HA3 -0.155 3.805 3.960 0.000 0.000 0.248 136 G C 0.597 175.536 174.900 0.066 0.000 1.042 136 G CA 0.801 45.936 45.100 0.058 0.000 0.775 136 G HN 1.662 nan 8.290 nan 0.000 0.501 137 V N -4.043 115.927 119.914 0.094 0.000 3.337 137 V HA 0.501 4.621 4.120 0.000 0.000 0.307 137 V C 0.735 176.918 176.094 0.148 0.000 1.505 137 V CA -0.495 61.859 62.300 0.091 0.000 1.072 137 V CB -0.390 31.475 31.823 0.070 0.000 0.929 137 V HN 0.662 nan 8.190 nan 0.000 0.455 138 Y N 2.806 123.117 120.300 0.019 0.000 2.610 138 Y HA 0.451 5.002 4.550 0.000 0.000 0.332 138 Y C -0.133 175.772 175.900 0.009 0.000 1.201 138 Y CA -0.122 57.991 58.100 0.021 0.000 1.465 138 Y CB 0.693 39.168 38.460 0.026 0.000 1.283 138 Y HN 0.465 nan 8.280 nan 0.000 0.563 139 D N 5.764 125.977 120.400 -0.311 0.000 2.386 139 D HA 0.128 4.768 4.640 0.000 0.000 0.247 139 D C 0.206 176.157 176.300 -0.581 0.000 1.336 139 D CA -0.515 53.230 54.000 -0.424 0.000 0.976 139 D CB 0.883 41.599 40.800 -0.140 0.000 1.257 139 D HN 0.742 nan 8.370 nan 0.000 0.570 140 K N 2.014 121.886 120.400 -0.880 0.000 2.360 140 K HA -0.081 4.239 4.320 0.000 0.000 0.201 140 K C 0.675 177.088 176.600 -0.312 0.000 1.046 140 K CA 0.698 56.634 56.287 -0.584 0.000 0.940 140 K CB 0.149 32.376 32.500 -0.454 0.000 0.748 140 K HN 0.134 nan 8.250 nan 0.000 0.465 141 N N 1.193 119.735 118.700 -0.262 0.000 2.463 141 N HA -0.010 4.730 4.740 0.000 0.000 0.181 141 N C 0.482 175.881 175.510 -0.185 0.000 1.078 141 N CA 0.682 53.608 53.050 -0.206 0.000 0.902 141 N CB 0.361 38.786 38.487 -0.102 0.000 0.970 141 N HN 0.361 nan 8.380 nan 0.000 0.451 142 K N 0.346 120.685 120.400 -0.101 0.000 2.455 142 K HA 0.198 4.518 4.320 0.000 0.000 0.206 142 K C -0.525 176.193 176.600 0.197 0.000 1.027 142 K CA -0.208 56.159 56.287 0.133 0.000 1.113 142 K CB 0.771 33.360 32.500 0.148 0.000 0.850 142 K HN -0.064 nan 8.250 nan 0.000 0.503 143 L N 0.847 122.029 121.223 -0.069 0.000 2.356 143 L HA 0.536 4.876 4.340 0.000 0.000 0.277 143 L C -1.585 175.241 176.870 -0.074 0.000 0.996 143 L CA -0.541 54.380 54.840 0.135 0.000 0.822 143 L CB 0.735 42.946 42.059 0.253 0.000 1.256 143 L HN -0.141 nan 8.230 nan 0.000 0.413 144 F N 2.387 122.448 119.950 0.185 0.000 2.588 144 F HA 0.756 5.284 4.527 0.000 0.000 0.310 144 F C 0.630 176.468 175.800 0.063 0.000 1.082 144 F CA -1.037 57.054 58.000 0.151 0.000 0.929 144 F CB 2.051 41.182 39.000 0.219 0.000 1.254 144 F HN 0.545 nan 8.300 nan 0.000 0.455 145 G N 1.151 110.102 108.800 0.252 0.000 2.335 145 G HA2 0.533 4.493 3.960 0.000 0.000 0.314 145 G HA3 0.533 4.493 3.960 0.000 0.000 0.314 145 G C -1.197 173.598 174.900 -0.174 0.000 1.129 145 G CA -0.647 44.507 45.100 0.090 0.000 0.912 145 G HN 0.483 nan 8.290 nan 0.000 0.443 146 V N 2.710 122.402 119.914 -0.370 0.000 2.427 146 V HA 0.267 4.387 4.120 0.000 0.000 0.268 146 V C 1.347 177.082 176.094 -0.598 0.000 1.046 146 V CA 0.629 62.556 62.300 -0.623 0.000 0.970 146 V CB 0.906 32.381 31.823 -0.579 0.000 1.001 146 V HN 0.971 nan 8.190 nan 0.000 0.476 147 T N -1.025 113.226 114.554 -0.505 0.000 3.043 147 T HA -0.027 4.323 4.350 0.000 0.000 0.272 147 T C 1.488 176.078 174.700 -0.184 0.000 0.990 147 T CA 0.431 62.252 62.100 -0.466 0.000 0.897 147 T CB 0.146 68.864 68.868 -0.250 0.000 1.111 147 T HN 0.517 nan 8.240 nan 0.000 0.529 148 T N 2.916 117.366 114.554 -0.174 0.000 2.751 148 T HA -0.136 4.214 4.350 0.000 0.000 0.268 148 T C 1.652 176.338 174.700 -0.023 0.000 1.045 148 T CA 1.560 63.626 62.100 -0.057 0.000 1.142 148 T CB -0.552 68.308 68.868 -0.013 0.000 0.851 148 T HN 0.268 nan 8.240 nan 0.000 0.474 149 L N 1.875 123.091 121.223 -0.013 0.000 2.043 149 L HA -0.133 4.207 4.340 0.000 0.000 0.212 149 L C 1.808 178.695 176.870 0.027 0.000 1.075 149 L CA 1.883 56.737 54.840 0.024 0.000 0.752 149 L CB -0.813 41.290 42.059 0.073 0.000 0.891 149 L HN 0.143 nan 8.230 nan 0.000 0.432 150 D N -0.419 120.026 120.400 0.076 0.000 2.178 150 D HA -0.164 4.476 4.640 0.000 0.000 0.201 150 D C 2.266 178.568 176.300 0.005 0.000 0.980 150 D CA 1.327 55.356 54.000 0.048 0.000 0.842 150 D CB 0.039 40.886 40.800 0.079 0.000 0.948 150 D HN 0.359 nan 8.370 nan 0.000 0.472 151 I N 1.849 122.418 120.570 -0.002 0.000 2.133 151 I HA -0.189 3.981 4.170 0.000 0.000 0.238 151 I C 2.805 178.897 176.117 -0.041 0.000 1.074 151 I CA 0.770 62.063 61.300 -0.012 0.000 1.342 151 I CB -1.248 36.753 38.000 0.001 0.000 1.053 151 I HN 0.060 nan 8.210 nan 0.000 0.404 152 I N -0.733 119.805 120.570 -0.052 0.000 2.361 152 I HA -0.266 3.904 4.170 0.000 0.000 0.251 152 I C 2.745 178.754 176.117 -0.181 0.000 1.133 152 I CA 1.474 62.722 61.300 -0.087 0.000 1.413 152 I CB -0.888 37.072 38.000 -0.067 0.000 1.073 152 I HN 0.112 nan 8.210 nan 0.000 0.424 153 C N 1.239 120.411 119.300 -0.215 0.000 2.453 153 C HA -0.095 4.365 4.460 0.000 0.000 0.277 153 C C 3.252 177.922 174.990 -0.534 0.000 1.262 153 C CA 1.593 60.334 59.018 -0.461 0.000 1.718 153 C CB -0.979 26.600 27.740 -0.269 0.000 2.031 153 C HN 0.634 nan 8.230 nan 0.000 0.480 154 S N 1.492 117.086 115.700 -0.175 0.000 2.356 154 S HA -0.158 4.312 4.470 0.000 0.000 0.223 154 S C 1.635 176.207 174.600 -0.045 0.000 1.032 154 S CA 1.411 59.593 58.200 -0.031 0.000 1.005 154 S CB -0.467 62.737 63.200 0.007 0.000 0.867 154 S HN 0.615 nan 8.310 nan 0.000 0.449 155 N N 1.283 119.939 118.700 -0.074 0.000 2.104 155 N HA -0.077 4.663 4.740 0.000 0.000 0.190 155 N C 1.821 177.299 175.510 -0.054 0.000 1.024 155 N CA 1.596 54.623 53.050 -0.039 0.000 0.853 155 N CB -1.044 37.420 38.487 -0.039 0.000 1.008 155 N HN 0.356 nan 8.380 nan 0.000 0.424 156 T N 1.040 115.494 114.554 -0.167 0.000 2.674 156 T HA -0.046 4.304 4.350 0.000 0.000 0.265 156 T C 1.587 176.267 174.700 -0.033 0.000 1.039 156 T CA 0.912 62.911 62.100 -0.169 0.000 1.150 156 T CB -0.348 68.318 68.868 -0.337 0.000 0.864 156 T HN 0.081 nan 8.240 nan 0.000 0.427 157 F N 1.153 121.116 119.950 0.021 0.000 2.134 157 F HA -0.039 4.488 4.527 0.000 0.000 0.299 157 F C 2.523 178.352 175.800 0.050 0.000 1.097 157 F CA -0.219 57.796 58.000 0.025 0.000 1.264 157 F CB -1.534 37.473 39.000 0.012 0.000 1.001 157 F HN -0.024 nan 8.300 nan 0.000 0.479 158 V N 0.145 120.202 119.914 0.238 0.000 2.261 158 V HA -0.292 3.828 4.120 0.000 0.000 0.246 158 V C 2.655 178.850 176.094 0.169 0.000 1.047 158 V CA 1.844 64.279 62.300 0.224 0.000 1.015 158 V CB -1.410 30.534 31.823 0.203 0.000 0.642 158 V HN 0.348 nan 8.190 nan 0.000 0.446 159 A N -0.490 122.398 122.820 0.113 0.000 1.902 159 A HA -0.281 4.039 4.320 0.000 0.000 0.217 159 A C 2.319 179.946 177.584 0.072 0.000 1.181 159 A CA 1.998 54.079 52.037 0.074 0.000 0.623 159 A CB -0.573 18.455 19.000 0.046 0.000 0.818 159 A HN 0.631 nan 8.150 nan 0.000 0.443 160 E N -0.500 119.757 120.200 0.095 0.000 2.058 160 E HA -0.230 4.120 4.350 0.000 0.000 0.194 160 E C 1.927 178.573 176.600 0.077 0.000 0.997 160 E CA 1.639 58.093 56.400 0.091 0.000 0.801 160 E CB -0.214 29.566 29.700 0.134 0.000 0.746 160 E HN 0.454 nan 8.360 nan 0.000 0.450 161 L N 1.002 122.285 121.223 0.100 0.000 2.072 161 L HA -0.074 4.266 4.340 0.000 0.000 0.205 161 L C 1.734 178.625 176.870 0.035 0.000 1.079 161 L CA 1.578 56.464 54.840 0.076 0.000 0.752 161 L CB 0.027 42.158 42.059 0.120 0.000 0.906 161 L HN -0.092 nan 8.230 nan 0.000 0.436 162 K N 0.299 120.716 120.400 0.028 0.000 2.446 162 K HA 0.317 4.637 4.320 0.000 0.000 0.203 162 K C 0.601 177.190 176.600 -0.018 0.000 1.027 162 K CA 0.515 56.782 56.287 -0.034 0.000 1.166 162 K CB -0.362 32.084 32.500 -0.090 0.000 0.869 162 K HN 0.338 nan 8.250 nan 0.000 0.504 163 G N 2.999 111.802 108.800 0.005 0.000 2.372 163 G HA2 -0.264 3.696 3.960 0.000 0.000 0.290 163 G HA3 -0.264 3.696 3.960 0.000 0.000 0.290 163 G C -0.219 174.683 174.900 0.004 0.000 0.965 163 G CA 0.533 45.636 45.100 0.005 0.000 1.263 163 G HN 0.103 nan 8.290 nan 0.000 0.498 164 K N -0.359 120.049 120.400 0.014 0.000 2.352 164 K HA 0.496 4.816 4.320 0.000 0.000 0.240 164 K C 0.248 176.858 176.600 0.016 0.000 1.017 164 K CA -1.015 55.280 56.287 0.013 0.000 0.851 164 K CB 0.903 33.415 32.500 0.019 0.000 1.261 164 K HN 0.218 nan 8.250 nan 0.000 0.451 165 Q N 1.391 121.198 119.800 0.013 0.000 2.296 165 Q HA 0.142 4.482 4.340 0.000 0.000 0.262 165 Q C -1.743 174.265 176.000 0.012 0.000 0.981 165 Q CA -1.643 54.166 55.803 0.011 0.000 0.905 165 Q CB 0.419 29.161 28.738 0.008 0.000 1.186 165 Q HN 0.207 nan 8.270 nan 0.000 0.399 166 P HA -0.208 nan 4.420 nan 0.000 0.218 166 P C 1.003 178.303 177.300 0.001 0.000 1.154 166 P CA 1.895 64.997 63.100 0.003 0.000 0.872 166 P CB 0.231 31.929 31.700 -0.004 0.000 0.790 167 G N -0.406 108.395 108.800 0.002 0.000 2.744 167 G HA2 -0.170 3.790 3.960 0.000 0.000 0.211 167 G HA3 -0.170 3.790 3.960 0.000 0.000 0.211 167 G C 1.006 175.910 174.900 0.007 0.000 1.143 167 G CA 0.262 45.363 45.100 0.002 0.000 0.788 167 G HN 0.445 nan 8.290 nan 0.000 0.534 168 E N -0.278 119.928 120.200 0.011 0.000 2.474 168 E HA 0.245 4.595 4.350 0.000 0.000 0.195 168 E C -0.126 176.488 176.600 0.022 0.000 1.039 168 E CA -0.246 56.163 56.400 0.015 0.000 0.881 168 E CB 0.531 30.239 29.700 0.014 0.000 0.970 168 E HN 0.144 nan 8.360 nan 0.000 0.486 169 V N 1.547 121.475 119.914 0.024 0.000 2.483 169 V HA 0.348 4.468 4.120 0.000 0.000 0.295 169 V C -0.640 175.471 176.094 0.029 0.000 1.035 169 V CA -0.729 61.593 62.300 0.035 0.000 0.896 169 V CB 1.572 33.423 31.823 0.046 0.000 0.986 169 V HN 0.122 nan 8.190 nan 0.000 0.447 170 E N 3.200 123.422 120.200 0.036 0.000 2.502 170 E HA 0.417 4.767 4.350 0.000 0.000 0.261 170 E C -1.389 175.233 176.600 0.037 0.000 0.974 170 E CA -0.250 56.169 56.400 0.031 0.000 0.795 170 E CB 1.565 31.283 29.700 0.030 0.000 1.385 170 E HN 0.393 nan 8.360 nan 0.000 0.400 171 V N 6.493 126.425 119.914 0.030 0.000 2.432 171 V HA 0.450 4.570 4.120 0.000 0.000 0.275 171 V C -1.875 174.233 176.094 0.023 0.000 1.043 171 V CA -1.495 60.821 62.300 0.027 0.000 0.925 171 V CB 1.174 33.006 31.823 0.015 0.000 0.985 171 V HN 0.587 nan 8.190 nan 0.000 0.466 172 P HA 0.343 nan 4.420 nan 0.000 0.285 172 P C -1.003 176.309 177.300 0.020 0.000 1.259 172 P CA -0.181 62.938 63.100 0.032 0.000 0.794 172 P CB 1.720 33.447 31.700 0.045 0.000 0.940 173 V N 5.234 125.157 119.914 0.015 0.000 2.540 173 V HA 0.509 4.629 4.120 0.000 0.000 0.302 173 V C 0.631 176.709 176.094 -0.025 0.000 1.035 173 V CA -0.628 61.670 62.300 -0.003 0.000 0.873 173 V CB 1.636 33.458 31.823 -0.002 0.000 0.992 173 V HN 0.542 nan 8.190 nan 0.000 0.428 174 I N 1.252 121.785 120.570 -0.062 0.000 3.239 174 I HA 1.066 5.236 4.170 0.000 0.000 0.314 174 I C 0.564 176.477 176.117 -0.340 0.000 1.126 174 I CA -0.082 61.112 61.300 -0.176 0.000 0.973 174 I CB 2.203 40.167 38.000 -0.059 0.000 1.252 174 I HN 0.923 nan 8.210 nan 0.000 0.463 175 G N 1.199 109.467 108.800 -0.888 0.000 2.754 175 G HA2 0.119 4.079 3.960 0.000 0.000 0.241 175 G HA3 0.119 4.079 3.960 0.000 0.000 0.241 175 G C -0.007 174.632 174.900 -0.436 0.000 1.281 175 G CA -0.122 44.504 45.100 -0.790 0.000 0.971 175 G HN 1.486 nan 8.290 nan 0.000 0.569 176 G N -2.207 106.470 108.800 -0.204 0.000 3.075 176 G HA2 0.551 4.511 3.960 0.000 0.000 0.253 176 G HA3 0.551 4.511 3.960 0.000 0.000 0.253 176 G C -0.163 174.640 174.900 -0.161 0.000 1.353 176 G CA 0.712 45.688 45.100 -0.206 0.000 1.051 176 G HN 1.244 nan 8.290 nan 0.000 0.553 177 H N -0.919 117.948 119.070 -0.338 0.000 2.512 177 H HA 0.474 5.030 4.556 0.000 0.000 0.276 177 H C 0.118 175.343 175.328 -0.172 0.000 1.126 177 H CA -0.152 55.748 56.048 -0.248 0.000 1.060 177 H CB -0.145 29.441 29.762 -0.294 0.000 1.646 177 H HN 0.504 nan 8.280 nan 0.000 0.571 178 S N -1.784 113.782 115.700 -0.223 0.000 2.533 178 S HA 0.564 5.034 4.470 0.000 0.000 0.271 178 S C 0.784 175.300 174.600 -0.139 0.000 1.143 178 S CA -0.341 57.728 58.200 -0.219 0.000 0.891 178 S CB 1.597 64.688 63.200 -0.183 0.000 1.105 178 S HN 0.551 nan 8.310 nan 0.000 0.468 179 G N 1.860 110.586 108.800 -0.123 0.000 2.685 179 G HA2 -0.368 3.592 3.960 0.000 0.000 0.329 179 G HA3 -0.368 3.592 3.960 0.000 0.000 0.329 179 G C 1.076 175.939 174.900 -0.063 0.000 1.271 179 G CA 2.033 47.084 45.100 -0.081 0.000 1.003 179 G HN 2.170 nan 8.290 nan 0.000 0.549 180 V N -0.543 119.340 119.914 -0.050 0.000 3.305 180 V HA 0.188 4.308 4.120 0.000 0.000 0.269 180 V C 2.579 178.651 176.094 -0.037 0.000 1.157 180 V CA 2.673 64.950 62.300 -0.038 0.000 1.157 180 V CB -0.912 30.890 31.823 -0.034 0.000 0.772 180 V HN 1.503 nan 8.190 nan 0.000 0.498 181 T N -2.039 112.486 114.554 -0.049 0.000 3.129 181 T HA 0.340 4.690 4.350 0.000 0.000 0.251 181 T C 0.578 175.237 174.700 -0.069 0.000 1.117 181 T CA 0.075 62.148 62.100 -0.046 0.000 1.034 181 T CB -0.618 68.221 68.868 -0.048 0.000 0.968 181 T HN 0.469 nan 8.240 nan 0.000 0.526 182 I N 2.284 122.816 120.570 -0.064 0.000 2.301 182 I HA 0.386 4.556 4.170 0.000 0.000 0.292 182 I C -0.776 175.324 176.117 -0.028 0.000 1.046 182 I CA -0.920 60.347 61.300 -0.056 0.000 1.282 182 I CB 1.240 39.206 38.000 -0.056 0.000 1.409 182 I HN 0.127 nan 8.210 nan 0.000 0.484 183 L N 10.760 131.964 121.223 -0.032 0.000 2.353 183 L HA 0.582 4.922 4.340 0.000 0.000 0.270 183 L C -2.541 174.332 176.870 0.004 0.000 1.003 183 L CA -1.959 52.882 54.840 0.001 0.000 0.862 183 L CB 1.302 43.361 42.059 0.001 0.000 1.221 183 L HN 0.239 nan 8.230 nan 0.000 0.430 184 P HA 0.182 nan 4.420 nan 0.000 0.287 184 P C -0.483 176.807 177.300 -0.017 0.000 1.294 184 P CA -0.255 62.840 63.100 -0.009 0.000 0.776 184 P CB 1.014 32.701 31.700 -0.022 0.000 0.889 185 L N 4.906 126.125 121.223 -0.007 0.000 2.437 185 L HA 0.127 4.467 4.340 0.000 0.000 0.243 185 L C 1.894 178.739 176.870 -0.040 0.000 1.346 185 L CA -0.261 54.578 54.840 -0.001 0.000 1.233 185 L CB -0.621 41.454 42.059 0.027 0.000 1.436 185 L HN 0.336 nan 8.230 nan 0.000 0.416 186 L N 0.292 121.433 121.223 -0.136 0.000 2.187 186 L HA -0.218 4.122 4.340 0.000 0.000 0.213 186 L C 2.703 179.506 176.870 -0.111 0.000 1.100 186 L CA 1.471 56.136 54.840 -0.291 0.000 0.765 186 L CB -0.440 41.181 42.059 -0.731 0.000 0.904 186 L HN 0.730 nan 8.230 nan 0.000 0.437 187 S N -0.805 114.877 115.700 -0.031 0.000 2.442 187 S HA -0.213 4.257 4.470 0.000 0.000 0.236 187 S C 1.737 176.390 174.600 0.089 0.000 1.007 187 S CA 0.851 59.092 58.200 0.068 0.000 0.965 187 S CB -0.216 63.020 63.200 0.061 0.000 0.773 187 S HN 0.545 nan 8.310 nan 0.000 0.504 188 Q N 0.422 120.261 119.800 0.066 0.000 2.360 188 Q HA 0.261 4.601 4.340 0.000 0.000 0.202 188 Q C -0.398 175.653 176.000 0.085 0.000 0.915 188 Q CA -0.077 55.769 55.803 0.070 0.000 0.943 188 Q CB 0.414 29.186 28.738 0.056 0.000 1.064 188 Q HN 0.385 nan 8.270 nan 0.000 0.511 189 V N 5.229 125.214 119.914 0.117 0.000 2.403 189 V HA 0.051 4.171 4.120 0.000 0.000 0.265 189 V C -1.791 174.382 176.094 0.132 0.000 1.034 189 V CA -1.082 61.303 62.300 0.142 0.000 1.036 189 V CB -0.136 31.827 31.823 0.233 0.000 1.032 189 V HN 0.169 nan 8.190 nan 0.000 0.478 190 P HA 0.037 nan 4.420 nan 0.000 0.265 190 P C 0.854 178.182 177.300 0.047 0.000 1.187 190 P CA 0.946 64.083 63.100 0.061 0.000 0.766 190 P CB 0.683 32.410 31.700 0.047 0.000 0.820 191 G N 1.049 109.866 108.800 0.029 0.000 2.258 191 G HA2 -0.171 3.789 3.960 0.000 0.000 0.274 191 G HA3 -0.171 3.789 3.960 0.000 0.000 0.274 191 G C -0.157 174.727 174.900 -0.027 0.000 1.021 191 G CA 0.203 45.304 45.100 0.003 0.000 0.798 191 G HN 0.592 nan 8.290 nan 0.000 0.507 192 V N -0.592 119.307 119.914 -0.025 0.000 2.655 192 V HA 0.697 4.817 4.120 0.000 0.000 0.301 192 V C 0.022 176.007 176.094 -0.182 0.000 1.082 192 V CA -0.241 61.967 62.300 -0.153 0.000 0.899 192 V CB 1.796 33.532 31.823 -0.143 0.000 1.014 192 V HN 0.500 nan 8.190 nan 0.000 0.429 193 S N 3.707 119.224 115.700 -0.305 0.000 2.549 193 S HA 0.919 5.389 4.470 0.000 0.000 0.297 193 S C -1.170 173.186 174.600 -0.407 0.000 1.115 193 S CA -0.255 57.846 58.200 -0.164 0.000 1.059 193 S CB 0.917 64.073 63.200 -0.073 0.000 1.046 193 S HN 0.380 nan 8.310 nan 0.000 0.506 194 F N 0.621 120.555 119.950 -0.027 0.000 2.611 194 F HA 0.474 5.001 4.527 -0.000 0.000 0.324 194 F C 0.760 176.529 175.800 -0.052 0.000 1.061 194 F CA -0.747 57.226 58.000 -0.044 0.000 0.954 194 F CB 1.608 40.569 39.000 -0.066 0.000 1.301 194 F HN 0.315 nan 8.300 nan 0.000 0.482 195 T N 0.373 115.008 114.554 0.135 0.000 2.882 195 T HA 0.146 4.496 4.350 0.000 0.000 0.287 195 T C 0.982 175.689 174.700 0.011 0.000 0.992 195 T CA -0.421 61.709 62.100 0.049 0.000 1.076 195 T CB 1.067 69.949 68.868 0.023 0.000 0.961 195 T HN 0.604 nan 8.240 nan 0.000 0.490 196 E N 1.066 121.259 120.200 -0.012 0.000 2.273 196 E HA -0.242 4.108 4.350 0.000 0.000 0.198 196 E C 1.843 178.389 176.600 -0.090 0.000 1.002 196 E CA 0.903 57.266 56.400 -0.062 0.000 0.828 196 E CB 0.119 29.820 29.700 0.002 0.000 0.747 196 E HN 0.411 nan 8.360 nan 0.000 0.491 197 Q N 0.827 120.601 119.800 -0.042 0.000 2.089 197 Q HA -0.094 4.246 4.340 0.000 0.000 0.195 197 Q C 1.558 177.528 176.000 -0.051 0.000 0.963 197 Q CA 1.341 57.122 55.803 -0.038 0.000 0.834 197 Q CB 0.180 28.911 28.738 -0.013 0.000 0.906 197 Q HN 0.260 nan 8.270 nan 0.000 0.452 198 E N -0.615 119.578 120.200 -0.012 0.000 2.023 198 E HA -0.185 4.165 4.350 0.000 0.000 0.196 198 E C 1.979 178.539 176.600 -0.066 0.000 1.003 198 E CA 1.738 58.156 56.400 0.031 0.000 0.809 198 E CB -0.196 29.614 29.700 0.182 0.000 0.755 198 E HN 0.177 nan 8.360 nan 0.000 0.449 199 V N 1.665 121.481 119.914 -0.164 0.000 2.282 199 V HA -0.336 3.784 4.120 0.000 0.000 0.249 199 V C 2.406 178.226 176.094 -0.457 0.000 1.057 199 V CA 2.008 64.058 62.300 -0.418 0.000 1.032 199 V CB -0.942 30.510 31.823 -0.619 0.000 0.645 199 V HN 0.353 nan 8.190 nan 0.000 0.447 200 A N -0.278 122.309 122.820 -0.387 0.000 1.908 200 A HA -0.257 4.063 4.320 0.000 0.000 0.218 200 A C 2.059 179.585 177.584 -0.096 0.000 1.181 200 A CA 2.109 54.023 52.037 -0.205 0.000 0.627 200 A CB -0.558 18.398 19.000 -0.072 0.000 0.818 200 A HN 0.592 nan 8.150 nan 0.000 0.445 201 D N -0.093 120.249 120.400 -0.096 0.000 2.085 201 D HA -0.067 4.573 4.640 0.000 0.000 0.199 201 D C 2.091 178.333 176.300 -0.096 0.000 0.981 201 D CA 1.017 54.971 54.000 -0.076 0.000 0.834 201 D CB -0.400 40.362 40.800 -0.062 0.000 0.992 201 D HN 0.394 nan 8.370 nan 0.000 0.457 202 L N 1.017 122.178 121.223 -0.102 0.000 2.013 202 L HA -0.200 4.140 4.340 0.000 0.000 0.212 202 L C 2.620 179.442 176.870 -0.080 0.000 1.073 202 L CA 1.300 56.082 54.840 -0.096 0.000 0.753 202 L CB -0.669 41.331 42.059 -0.098 0.000 0.890 202 L HN 0.067 nan 8.230 nan 0.000 0.432 203 T N -0.949 113.549 114.554 -0.094 0.000 2.746 203 T HA -0.265 4.085 4.350 0.000 0.000 0.267 203 T C 1.902 176.604 174.700 0.004 0.000 1.039 203 T CA 1.639 63.724 62.100 -0.026 0.000 1.142 203 T CB -0.120 68.770 68.868 0.037 0.000 0.866 203 T HN 0.242 nan 8.240 nan 0.000 0.444 204 K N 0.749 121.143 120.400 -0.009 0.000 2.103 204 K HA 0.005 4.325 4.320 0.000 0.000 0.204 204 K C 2.520 179.094 176.600 -0.044 0.000 1.052 204 K CA 0.796 57.076 56.287 -0.012 0.000 0.945 204 K CB -0.006 32.486 32.500 -0.012 0.000 0.722 204 K HN 0.134 nan 8.250 nan 0.000 0.443 205 R N 0.719 121.166 120.500 -0.088 0.000 2.066 205 R HA -0.056 4.284 4.340 0.000 0.000 0.232 205 R C 2.181 178.441 176.300 -0.065 0.000 1.131 205 R CA 1.537 57.542 56.100 -0.159 0.000 0.955 205 R CB -0.270 29.821 30.300 -0.348 0.000 0.851 205 R HN 0.211 nan 8.270 nan 0.000 0.432 206 I N 0.977 121.564 120.570 0.028 0.000 2.248 206 I HA -0.320 3.850 4.170 0.000 0.000 0.248 206 I C 2.160 178.330 176.117 0.088 0.000 1.107 206 I CA 1.549 62.957 61.300 0.180 0.000 1.373 206 I CB -0.251 37.837 38.000 0.148 0.000 1.055 206 I HN 0.368 nan 8.210 nan 0.000 0.418 207 Q N 0.151 119.965 119.800 0.024 0.000 2.297 207 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 207 Q C 0.996 176.981 176.000 -0.026 0.000 0.962 207 Q CA 0.740 56.535 55.803 -0.014 0.000 0.879 207 Q CB 0.103 28.829 28.738 -0.020 0.000 0.947 207 Q HN 0.495 nan 8.270 nan 0.000 0.462 208 N N -0.649 118.044 118.700 -0.013 0.000 2.234 208 N HA 0.189 4.929 4.740 0.000 0.000 0.227 208 N C 0.633 176.148 175.510 0.008 0.000 1.151 208 N CA 0.316 53.354 53.050 -0.020 0.000 0.865 208 N CB 0.832 39.298 38.487 -0.034 0.000 1.066 208 N HN 0.118 nan 8.380 nan 0.000 0.515 209 A N 0.871 123.730 122.820 0.065 0.000 1.917 209 A HA -0.088 4.232 4.320 0.000 0.000 0.219 209 A C 2.245 179.876 177.584 0.080 0.000 1.182 209 A CA 2.146 54.274 52.037 0.151 0.000 0.633 209 A CB -0.995 18.157 19.000 0.254 0.000 0.819 209 A HN 0.324 nan 8.150 nan 0.000 0.448 210 G N -1.078 107.736 108.800 0.025 0.000 2.453 210 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 210 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 210 G C 1.583 176.484 174.900 0.002 0.000 1.201 210 G CA 1.679 46.781 45.100 0.003 0.000 0.784 210 G HN 0.424 nan 8.290 nan 0.000 0.545 211 T N 0.521 115.069 114.554 -0.010 0.000 2.721 211 T HA -0.195 4.155 4.350 0.000 0.000 0.268 211 T C 2.060 176.758 174.700 -0.003 0.000 1.038 211 T CA 1.711 63.803 62.100 -0.012 0.000 1.145 211 T CB -0.255 68.601 68.868 -0.020 0.000 0.858 211 T HN 0.572 nan 8.240 nan 0.000 0.459 212 E N 0.232 120.436 120.200 0.007 0.000 2.118 212 E HA -0.144 4.207 4.350 0.000 0.000 0.195 212 E C 2.100 178.713 176.600 0.021 0.000 0.992 212 E CA 1.102 57.510 56.400 0.013 0.000 0.804 212 E CB -0.055 29.664 29.700 0.031 0.000 0.741 212 E HN 0.329 nan 8.360 nan 0.000 0.458 213 V N 0.086 120.015 119.914 0.026 0.000 2.453 213 V HA -0.180 3.940 4.120 0.000 0.000 0.247 213 V C 2.307 178.407 176.094 0.010 0.000 1.048 213 V CA 1.050 63.363 62.300 0.022 0.000 1.049 213 V CB 0.051 31.887 31.823 0.022 0.000 0.672 213 V HN 0.189 nan 8.190 nan 0.000 0.457 214 V N 0.078 119.995 119.914 0.005 0.000 2.261 214 V HA -0.276 3.844 4.120 0.000 0.000 0.246 214 V C 2.419 178.512 176.094 -0.001 0.000 1.047 214 V CA 2.167 64.467 62.300 -0.000 0.000 1.015 214 V CB -0.622 31.198 31.823 -0.005 0.000 0.642 214 V HN 0.597 nan 8.190 nan 0.000 0.446 215 E N 0.133 120.332 120.200 -0.002 0.000 2.153 215 E HA -0.175 4.175 4.350 0.000 0.000 0.194 215 E C 2.161 178.760 176.600 -0.000 0.000 0.988 215 E CA 1.191 57.589 56.400 -0.003 0.000 0.811 215 E CB -0.285 29.412 29.700 -0.006 0.000 0.746 215 E HN 0.604 nan 8.360 nan 0.000 0.466 216 A N 0.974 123.795 122.820 0.003 0.000 2.168 216 A HA -0.088 4.232 4.320 0.000 0.000 0.215 216 A C 1.456 179.043 177.584 0.004 0.000 1.152 216 A CA 0.741 52.781 52.037 0.005 0.000 0.716 216 A CB 0.055 19.061 19.000 0.011 0.000 0.794 216 A HN -0.018 nan 8.150 nan 0.000 0.465 217 K N -0.442 119.960 120.400 0.003 0.000 2.681 217 K HA 0.436 4.756 4.320 0.000 0.000 0.211 217 K C 0.424 177.024 176.600 0.000 0.000 1.075 217 K CA 0.298 56.586 56.287 0.002 0.000 1.141 217 K CB 0.108 32.609 32.500 0.002 0.000 0.896 217 K HN 0.469 nan 8.250 nan 0.000 0.470 218 A N 0.975 123.794 122.820 -0.000 0.000 2.715 218 A HA -0.242 4.078 4.320 0.000 0.000 0.301 218 A C 1.209 178.792 177.584 -0.002 0.000 1.515 218 A CA 1.034 53.070 52.037 -0.001 0.000 0.816 218 A CB -2.297 16.702 19.000 -0.001 0.000 1.004 218 A HN 0.813 nan 8.150 nan 0.000 0.483 219 G N -2.707 106.091 108.800 -0.003 0.000 2.189 219 G HA2 0.059 4.019 3.960 0.000 0.000 0.267 219 G HA3 0.059 4.019 3.960 0.000 0.000 0.267 219 G C 1.342 176.240 174.900 -0.003 0.000 0.975 219 G CA 1.054 46.152 45.100 -0.003 0.000 0.644 219 G HN 2.504 nan 8.290 nan 0.000 0.537 220 G N -0.243 108.555 108.800 -0.002 0.000 4.829 220 G HA2 0.751 4.711 3.960 0.000 0.000 0.320 220 G HA3 0.751 4.711 3.960 0.000 0.000 0.320 220 G C 0.302 175.200 174.900 -0.002 0.000 1.445 220 G CA 0.727 45.826 45.100 -0.002 0.000 1.151 220 G HN 1.632 nan 8.290 nan 0.000 0.572 221 G N -0.160 108.639 108.800 -0.002 0.000 2.358 221 G HA2 0.562 4.522 3.960 0.000 0.000 0.301 221 G HA3 0.562 4.522 3.960 0.000 0.000 0.301 221 G C -0.690 174.209 174.900 -0.001 0.000 1.539 221 G CA 0.099 45.198 45.100 -0.002 0.000 0.893 221 G HN 1.136 nan 8.290 nan 0.000 0.636 222 S N -0.699 115.000 115.700 -0.001 0.000 2.661 222 S HA 0.842 5.312 4.470 0.000 0.000 0.285 222 S C 0.292 174.894 174.600 0.002 0.000 1.138 222 S CA -0.115 58.085 58.200 -0.000 0.000 0.855 222 S CB 1.719 64.918 63.200 -0.003 0.000 1.136 222 S HN 2.367 nan 8.310 nan 0.000 0.484 223 A N 1.581 124.403 122.820 0.004 0.000 2.526 223 A HA 0.406 4.726 4.320 0.000 0.000 0.287 223 A C 1.283 178.870 177.584 0.005 0.000 1.232 223 A CA 0.447 52.488 52.037 0.006 0.000 0.900 223 A CB -1.327 17.678 19.000 0.009 0.000 1.077 223 A HN 1.135 nan 8.150 nan 0.000 0.535 224 T N 0.332 114.888 114.554 0.004 0.000 3.071 224 T HA 0.071 4.421 4.350 0.000 0.000 0.239 224 T C 1.636 176.338 174.700 0.003 0.000 0.997 224 T CA 0.684 62.786 62.100 0.003 0.000 1.134 224 T CB -0.440 68.428 68.868 0.001 0.000 0.928 224 T HN 0.338 nan 8.240 nan 0.000 0.453 225 L N 2.403 123.627 121.223 0.002 0.000 2.109 225 L HA 0.028 4.368 4.340 0.000 0.000 0.207 225 L C 3.124 179.993 176.870 -0.001 0.000 1.086 225 L CA 1.472 56.312 54.840 0.000 0.000 0.760 225 L CB -0.766 41.292 42.059 -0.000 0.000 0.910 225 L HN 0.457 nan 8.230 nan 0.000 0.437 226 S N -0.647 115.051 115.700 -0.003 0.000 2.428 226 S HA -0.160 4.310 4.470 0.000 0.000 0.230 226 S C 1.902 176.500 174.600 -0.004 0.000 1.014 226 S CA 0.753 58.947 58.200 -0.009 0.000 0.957 226 S CB -0.285 62.905 63.200 -0.017 0.000 0.784 226 S HN 0.258 nan 8.310 nan 0.000 0.499 227 M N 3.126 122.728 119.600 0.003 0.000 2.156 227 M HA 0.226 4.706 4.480 0.000 0.000 0.264 227 M C 2.055 178.360 176.300 0.009 0.000 1.067 227 M CA 1.507 56.812 55.300 0.008 0.000 1.131 227 M CB -1.402 31.205 32.600 0.013 0.000 1.368 227 M HN 0.340 nan 8.290 nan 0.000 0.416 228 G N -0.759 108.046 108.800 0.008 0.000 2.418 228 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 228 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 228 G C 1.385 176.293 174.900 0.014 0.000 1.158 228 G CA 1.174 46.281 45.100 0.012 0.000 0.771 228 G HN 0.534 nan 8.290 nan 0.000 0.545 229 Q N 1.062 120.867 119.800 0.008 0.000 2.020 229 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 229 Q C 2.662 178.670 176.000 0.014 0.000 0.982 229 Q CA 2.284 58.090 55.803 0.006 0.000 0.838 229 Q CB -0.844 27.892 28.738 -0.003 0.000 0.899 229 Q HN 0.350 nan 8.270 nan 0.000 0.423 230 A N 0.342 123.169 122.820 0.011 0.000 1.902 230 A HA -0.027 4.293 4.320 0.000 0.000 0.217 230 A C 2.298 179.913 177.584 0.051 0.000 1.181 230 A CA 2.025 54.073 52.037 0.019 0.000 0.623 230 A CB -1.202 17.798 19.000 -0.000 0.000 0.818 230 A HN 0.560 nan 8.150 nan 0.000 0.443 231 A N -0.434 122.415 122.820 0.047 0.000 2.015 231 A HA 0.254 4.574 4.320 0.000 0.000 0.219 231 A C 2.400 180.052 177.584 0.112 0.000 1.163 231 A CA 1.759 53.852 52.037 0.093 0.000 0.646 231 A CB -0.756 18.279 19.000 0.059 0.000 0.806 231 A HN 0.940 nan 8.150 nan 0.000 0.448 232 A N 0.066 122.922 122.820 0.061 0.000 1.873 232 A HA -0.127 4.193 4.320 0.000 0.000 0.215 232 A C 2.243 179.844 177.584 0.028 0.000 1.186 232 A CA 1.580 53.638 52.037 0.035 0.000 0.616 232 A CB -0.519 18.492 19.000 0.018 0.000 0.823 232 A HN 0.543 nan 8.150 nan 0.000 0.442 233 R N -1.598 118.926 120.500 0.041 0.000 2.091 233 R HA -0.183 4.157 4.340 0.000 0.000 0.238 233 R C 1.969 178.296 176.300 0.046 0.000 1.136 233 R CA 1.978 58.097 56.100 0.033 0.000 0.959 233 R CB -0.496 29.829 30.300 0.041 0.000 0.856 233 R HN 0.474 nan 8.270 nan 0.000 0.437 234 F N 0.815 120.733 119.950 -0.053 0.000 2.051 234 F HA -0.024 4.503 4.527 0.000 0.000 0.296 234 F C 2.134 177.876 175.800 -0.096 0.000 1.122 234 F CA 2.042 59.995 58.000 -0.078 0.000 1.201 234 F CB -1.056 37.894 39.000 -0.085 0.000 0.978 234 F HN 0.107 nan 8.300 nan 0.000 0.472 235 G N 0.869 109.566 108.800 -0.172 0.000 2.469 235 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 235 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 235 G C 1.803 176.551 174.900 -0.254 0.000 1.150 235 G CA 1.313 46.253 45.100 -0.266 0.000 0.763 235 G HN 0.465 nan 8.290 nan 0.000 0.561 236 L N 0.656 121.787 121.223 -0.153 0.000 2.201 236 L HA -0.051 4.289 4.340 0.000 0.000 0.212 236 L C 3.130 179.908 176.870 -0.154 0.000 1.105 236 L CA 0.953 55.721 54.840 -0.120 0.000 0.775 236 L CB -0.209 41.811 42.059 -0.066 0.000 0.913 236 L HN 0.175 nan 8.230 nan 0.000 0.440 237 S N -0.077 115.496 115.700 -0.211 0.000 2.357 237 S HA -0.079 4.391 4.470 0.000 0.000 0.221 237 S C 1.969 176.404 174.600 -0.275 0.000 1.031 237 S CA 0.969 59.045 58.200 -0.207 0.000 0.982 237 S CB -0.176 62.908 63.200 -0.194 0.000 0.853 237 S HN 0.277 nan 8.310 nan 0.000 0.458 238 L N 1.124 122.070 121.223 -0.462 0.000 2.017 238 L HA -0.108 4.232 4.340 0.000 0.000 0.208 238 L C 2.357 179.083 176.870 -0.241 0.000 1.073 238 L CA 1.003 55.582 54.840 -0.435 0.000 0.745 238 L CB -0.652 41.028 42.059 -0.633 0.000 0.894 238 L HN 0.200 nan 8.230 nan 0.000 0.432 239 V N -0.172 119.620 119.914 -0.204 0.000 2.287 239 V HA -0.319 3.801 4.120 0.000 0.000 0.248 239 V C 2.578 178.617 176.094 -0.091 0.000 1.053 239 V CA 1.864 64.092 62.300 -0.121 0.000 1.027 239 V CB -0.654 31.111 31.823 -0.096 0.000 0.646 239 V HN 0.422 nan 8.190 nan 0.000 0.447 240 R N 0.093 120.537 120.500 -0.094 0.000 2.081 240 R HA -0.125 4.215 4.340 0.000 0.000 0.235 240 R C 2.396 178.662 176.300 -0.056 0.000 1.131 240 R CA 1.523 57.584 56.100 -0.065 0.000 0.960 240 R CB -0.590 29.673 30.300 -0.061 0.000 0.856 240 R HN 0.550 nan 8.270 nan 0.000 0.436 241 A N 0.881 123.658 122.820 -0.072 0.000 1.929 241 A HA -0.061 4.259 4.320 0.000 0.000 0.216 241 A C 2.090 179.652 177.584 -0.037 0.000 1.176 241 A CA 0.954 52.962 52.037 -0.049 0.000 0.628 241 A CB -0.355 18.613 19.000 -0.054 0.000 0.816 241 A HN 0.175 nan 8.150 nan 0.000 0.444 242 L N -0.832 120.361 121.223 -0.050 0.000 2.291 242 L HA -0.138 4.202 4.340 0.000 0.000 0.214 242 L C 2.318 179.173 176.870 -0.024 0.000 1.120 242 L CA 0.834 55.654 54.840 -0.032 0.000 0.799 242 L CB -0.350 41.685 42.059 -0.041 0.000 0.925 242 L HN 0.477 nan 8.230 nan 0.000 0.446 243 Q N -0.177 119.605 119.800 -0.029 0.000 2.403 243 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 243 Q C 1.218 177.209 176.000 -0.015 0.000 0.932 243 Q CA 0.557 56.347 55.803 -0.021 0.000 0.945 243 Q CB 0.517 29.240 28.738 -0.024 0.000 1.045 243 Q HN 0.597 nan 8.270 nan 0.000 0.511 244 G N 1.679 110.470 108.800 -0.015 0.000 2.144 244 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 244 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 244 G C -0.153 174.742 174.900 -0.009 0.000 0.988 244 G CA 0.048 45.143 45.100 -0.009 0.000 0.659 244 G HN 0.378 nan 8.290 nan 0.000 0.522 245 E N 0.444 120.636 120.200 -0.014 0.000 2.383 245 E HA 0.409 4.759 4.350 0.000 0.000 0.264 245 E C 0.324 176.919 176.600 -0.007 0.000 1.050 245 E CA -0.335 56.058 56.400 -0.012 0.000 0.896 245 E CB 0.369 30.059 29.700 -0.018 0.000 0.982 245 E HN 0.282 nan 8.360 nan 0.000 0.424 246 Q N 1.278 121.076 119.800 -0.003 0.000 2.205 246 Q HA 0.316 4.656 4.340 0.000 0.000 0.249 246 Q C 0.538 176.541 176.000 0.005 0.000 0.948 246 Q CA 0.158 55.962 55.803 0.003 0.000 0.895 246 Q CB 1.670 30.410 28.738 0.004 0.000 1.249 246 Q HN 0.928 nan 8.270 nan 0.000 0.458 247 G N 0.304 109.110 108.800 0.011 0.000 2.155 247 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 247 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 247 G C 0.033 174.943 174.900 0.015 0.000 0.983 247 G CA 0.297 45.406 45.100 0.015 0.000 0.676 247 G HN 0.373 nan 8.290 nan 0.000 0.528 248 V N 0.984 120.904 119.914 0.010 0.000 2.415 248 V HA 0.437 4.557 4.120 0.000 0.000 0.267 248 V C 0.713 176.822 176.094 0.026 0.000 1.042 248 V CA -0.293 62.011 62.300 0.007 0.000 1.000 248 V CB 1.328 33.141 31.823 -0.017 0.000 1.015 248 V HN 0.261 nan 8.190 nan 0.000 0.478 249 V N 4.623 124.558 119.914 0.036 0.000 2.513 249 V HA 0.699 4.819 4.120 0.000 0.000 0.299 249 V C -0.320 175.818 176.094 0.073 0.000 1.035 249 V CA -0.539 61.797 62.300 0.060 0.000 0.889 249 V CB 1.956 33.813 31.823 0.057 0.000 0.988 249 V HN 0.926 nan 8.190 nan 0.000 0.440 250 E N 1.982 122.248 120.200 0.109 0.000 2.352 250 E HA 0.483 4.833 4.350 0.000 0.000 0.280 250 E C -1.531 175.167 176.600 0.164 0.000 0.930 250 E CA -0.370 56.113 56.400 0.139 0.000 0.765 250 E CB 1.764 31.572 29.700 0.179 0.000 1.219 250 E HN 0.711 nan 8.360 nan 0.000 0.434 251 C N 3.369 122.747 119.300 0.129 0.000 2.394 251 C HA 0.907 5.367 4.460 0.000 0.000 0.362 251 C C 0.164 175.221 174.990 0.112 0.000 1.268 251 C CA 0.002 59.088 59.018 0.113 0.000 1.828 251 C CB -1.018 26.761 27.740 0.064 0.000 2.442 251 C HN 0.630 nan 8.230 nan 0.000 0.549 252 A N 2.924 125.841 122.820 0.162 0.000 2.556 252 A HA 0.658 4.978 4.320 0.000 0.000 0.294 252 A C -1.474 176.235 177.584 0.208 0.000 1.091 252 A CA -0.488 51.648 52.037 0.164 0.000 0.704 252 A CB 0.690 19.909 19.000 0.365 0.000 1.300 252 A HN 0.730 nan 8.150 nan 0.000 0.406 253 Y N 2.100 122.418 120.300 0.031 0.000 2.556 253 Y HA 0.463 5.013 4.550 -0.000 0.000 0.352 253 Y C 0.118 176.107 175.900 0.148 0.000 1.006 253 Y CA -0.012 58.121 58.100 0.055 0.000 1.277 253 Y CB 0.365 38.820 38.460 -0.010 0.000 1.136 253 Y HN 0.862 nan 8.280 nan 0.000 0.523 254 V N 2.487 122.378 119.914 -0.038 0.000 3.158 254 V HA 0.587 4.707 4.120 0.000 0.000 0.311 254 V C -0.809 175.222 176.094 -0.106 0.000 1.181 254 V CA -1.313 60.949 62.300 -0.064 0.000 1.054 254 V CB 1.907 33.654 31.823 -0.126 0.000 1.085 254 V HN 0.613 nan 8.190 nan 0.000 0.446 255 E N -0.011 120.074 120.200 -0.190 0.000 2.227 255 E HA 0.649 4.999 4.350 0.000 0.000 0.282 255 E C 0.007 176.458 176.600 -0.248 0.000 1.015 255 E CA 0.356 56.478 56.400 -0.463 0.000 0.823 255 E CB 1.346 30.677 29.700 -0.615 0.000 1.081 255 E HN 1.115 nan 8.360 nan 0.000 0.396 256 G N 3.329 112.006 108.800 -0.204 0.000 3.187 256 G HA2 0.145 4.105 3.960 0.000 0.000 0.175 256 G HA3 0.145 4.105 3.960 0.000 0.000 0.175 256 G C -1.132 173.687 174.900 -0.134 0.000 1.112 256 G CA -0.431 44.594 45.100 -0.126 0.000 0.821 256 G HN 0.684 nan 8.290 nan 0.000 0.636 257 D N -0.295 120.039 120.400 -0.111 0.000 2.302 257 D HA 0.433 5.073 4.640 0.000 0.000 0.248 257 D C 0.994 177.201 176.300 -0.155 0.000 1.094 257 D CA -0.085 53.838 54.000 -0.130 0.000 0.897 257 D CB 1.438 42.160 40.800 -0.129 0.000 1.200 257 D HN 0.562 nan 8.370 nan 0.000 0.429 258 G N 1.004 109.715 108.800 -0.149 0.000 3.318 258 G HA2 -0.157 3.803 3.960 0.000 0.000 0.230 258 G HA3 -0.157 3.803 3.960 0.000 0.000 0.230 258 G C 0.855 175.627 174.900 -0.212 0.000 1.317 258 G CA -0.176 44.838 45.100 -0.143 0.000 1.197 258 G HN 0.660 nan 8.290 nan 0.000 0.514 259 Q N -1.029 118.568 119.800 -0.339 0.000 2.197 259 Q HA -0.205 4.135 4.340 0.000 0.000 0.207 259 Q C 1.072 176.610 176.000 -0.769 0.000 0.984 259 Q CA 1.705 57.150 55.803 -0.596 0.000 0.869 259 Q CB -0.011 28.234 28.738 -0.822 0.000 0.906 259 Q HN 0.693 nan 8.270 nan 0.000 0.426 260 Y N -2.539 117.597 120.300 -0.274 0.000 2.652 260 Y HA 0.539 5.089 4.550 -0.000 0.000 0.274 260 Y C 0.229 176.071 175.900 -0.097 0.000 1.148 260 Y CA 0.088 58.026 58.100 -0.270 0.000 1.219 260 Y CB 0.973 39.047 38.460 -0.643 0.000 1.337 260 Y HN 0.079 nan 8.280 nan 0.000 0.490 261 A N -0.526 122.340 122.820 0.076 0.000 2.597 261 A HA 0.469 4.789 4.320 0.000 0.000 0.292 261 A C 0.215 177.855 177.584 0.092 0.000 1.057 261 A CA -0.771 51.355 52.037 0.149 0.000 0.674 261 A CB 0.694 19.877 19.000 0.305 0.000 1.278 261 A HN 0.069 nan 8.150 nan 0.000 0.416 262 R N -0.548 119.989 120.500 0.062 0.000 2.096 262 R HA -0.103 4.237 4.340 0.000 0.000 0.240 262 R C -0.445 175.674 176.300 -0.302 0.000 1.139 262 R CA 1.798 57.824 56.100 -0.124 0.000 0.952 262 R CB -0.236 29.995 30.300 -0.114 0.000 0.854 262 R HN 0.578 nan 8.270 nan 0.000 0.436 263 F N -0.839 119.109 119.950 -0.002 0.000 2.469 263 F HA 0.397 4.924 4.527 -0.000 0.000 0.332 263 F C -0.442 175.370 175.800 0.020 0.000 1.103 263 F CA -0.851 57.019 58.000 -0.217 0.000 0.979 263 F CB 1.460 40.096 39.000 -0.607 0.000 1.137 263 F HN -0.196 nan 8.300 nan 0.000 0.463 264 F N 1.587 121.519 119.950 -0.030 0.000 2.604 264 F HA 0.385 4.912 4.527 -0.000 0.000 0.316 264 F C -0.566 175.360 175.800 0.209 0.000 1.136 264 F CA -0.734 57.380 58.000 0.190 0.000 0.989 264 F CB 1.719 40.832 39.000 0.188 0.000 1.258 264 F HN 0.306 nan 8.300 nan 0.000 0.451 265 S N 5.358 120.973 115.700 -0.142 0.000 2.523 265 S HA 0.648 5.118 4.470 0.000 0.000 0.275 265 S C -0.870 173.672 174.600 -0.096 0.000 1.281 265 S CA -0.135 58.048 58.200 -0.027 0.000 1.050 265 S CB 0.376 63.561 63.200 -0.026 0.000 0.937 265 S HN 0.759 nan 8.310 nan 0.000 0.492 266 Q N 3.577 123.441 119.800 0.106 0.000 2.633 266 Q HA 0.532 4.872 4.340 0.000 0.000 0.289 266 Q C -3.189 172.899 176.000 0.147 0.000 0.940 266 Q CA -2.254 53.649 55.803 0.166 0.000 0.785 266 Q CB 1.222 30.150 28.738 0.317 0.000 1.467 266 Q HN 0.354 nan 8.270 nan 0.000 0.401 267 P HA 0.139 nan 4.420 nan 0.000 0.266 267 P C -0.897 176.482 177.300 0.132 0.000 1.195 267 P CA 0.228 63.400 63.100 0.120 0.000 0.768 267 P CB 0.564 32.324 31.700 0.101 0.000 0.838 268 L N 2.190 123.497 121.223 0.141 0.000 2.422 268 L HA 0.452 4.792 4.340 0.000 0.000 0.264 268 L C -0.193 176.754 176.870 0.128 0.000 0.984 268 L CA -1.209 53.720 54.840 0.149 0.000 0.819 268 L CB 2.116 44.304 42.059 0.216 0.000 1.330 268 L HN 0.190 nan 8.230 nan 0.000 0.410 269 L N 3.659 124.946 121.223 0.106 0.000 2.260 269 L HA 0.449 4.789 4.340 0.000 0.000 0.289 269 L C -0.852 176.075 176.870 0.094 0.000 1.057 269 L CA -0.086 54.803 54.840 0.082 0.000 0.811 269 L CB 0.524 42.619 42.059 0.060 0.000 1.184 269 L HN 0.326 nan 8.230 nan 0.000 0.429 270 L N 5.260 126.532 121.223 0.080 0.000 2.334 270 L HA 0.724 5.064 4.340 0.000 0.000 0.277 270 L C 0.748 177.644 176.870 0.043 0.000 1.075 270 L CA -0.014 54.873 54.840 0.078 0.000 0.804 270 L CB 0.529 42.600 42.059 0.020 0.000 1.174 270 L HN 0.786 nan 8.230 nan 0.000 0.438 271 G N 1.784 110.615 108.800 0.051 0.000 3.135 271 G HA2 0.361 4.321 3.960 0.000 0.000 0.278 271 G HA3 0.361 4.321 3.960 0.000 0.000 0.278 271 G C 0.354 175.268 174.900 0.024 0.000 1.302 271 G CA -0.388 44.730 45.100 0.029 0.000 0.880 271 G HN 0.508 nan 8.290 nan 0.000 0.574 272 K N -0.398 120.012 120.400 0.017 0.000 2.362 272 K HA -0.035 4.285 4.320 0.000 0.000 0.200 272 K C 0.768 177.382 176.600 0.023 0.000 1.046 272 K CA 1.165 57.460 56.287 0.013 0.000 0.952 272 K CB 0.022 32.526 32.500 0.008 0.000 0.753 272 K HN 0.312 nan 8.250 nan 0.000 0.466 273 N N -0.700 118.022 118.700 0.036 0.000 2.200 273 N HA 0.125 4.865 4.740 0.000 0.000 0.224 273 N C 0.093 175.652 175.510 0.082 0.000 1.179 273 N CA 0.329 53.405 53.050 0.043 0.000 0.877 273 N CB 1.796 40.297 38.487 0.024 0.000 1.072 273 N HN 0.216 nan 8.380 nan 0.000 0.519 274 G N -0.396 108.477 108.800 0.122 0.000 2.501 274 G HA2 -0.229 3.731 3.960 0.000 0.000 0.213 274 G HA3 -0.229 3.731 3.960 0.000 0.000 0.213 274 G C -0.915 174.139 174.900 0.256 0.000 1.158 274 G CA -0.572 44.688 45.100 0.267 0.000 1.079 274 G HN 0.015 nan 8.290 nan 0.000 0.586 275 V N 1.866 121.945 119.914 0.274 0.000 2.557 275 V HA 0.274 4.394 4.120 0.000 0.000 0.301 275 V C 1.536 177.678 176.094 0.080 0.000 1.026 275 V CA 2.019 64.420 62.300 0.168 0.000 1.137 275 V CB 1.237 33.075 31.823 0.025 0.000 0.917 275 V HN 0.840 nan 8.190 nan 0.000 0.484 276 E N 3.272 123.519 120.200 0.078 0.000 2.244 276 E HA 0.153 4.503 4.350 0.000 0.000 0.196 276 E C 0.645 177.264 176.600 0.031 0.000 0.939 276 E CA 0.156 56.582 56.400 0.043 0.000 0.884 276 E CB 0.632 30.357 29.700 0.042 0.000 0.850 276 E HN 0.816 nan 8.360 nan 0.000 0.481 277 E N -0.172 120.055 120.200 0.045 0.000 2.321 277 E HA 0.290 4.640 4.350 0.000 0.000 0.278 277 E C -1.434 175.197 176.600 0.053 0.000 0.902 277 E CA -0.640 55.782 56.400 0.037 0.000 0.758 277 E CB 1.466 31.188 29.700 0.036 0.000 1.213 277 E HN -0.068 nan 8.360 nan 0.000 0.426 278 R N 3.355 123.880 120.500 0.042 0.000 2.233 278 R HA 0.282 4.622 4.340 0.000 0.000 0.334 278 R C -0.345 175.994 176.300 0.065 0.000 1.037 278 R CA -0.448 55.688 56.100 0.060 0.000 0.920 278 R CB 0.951 31.277 30.300 0.043 0.000 1.137 278 R HN 0.247 nan 8.270 nan 0.000 0.492 279 K N 1.063 121.511 120.400 0.081 0.000 2.219 279 K HA 0.065 4.385 4.320 0.000 0.000 0.258 279 K C 0.574 177.230 176.600 0.094 0.000 1.008 279 K CA -0.152 56.181 56.287 0.078 0.000 0.928 279 K CB 0.780 33.327 32.500 0.078 0.000 0.983 279 K HN 0.471 nan 8.250 nan 0.000 0.484 280 S N 1.439 117.188 115.700 0.082 0.000 2.576 280 S HA 0.069 4.539 4.470 0.000 0.000 0.276 280 S C 1.276 175.946 174.600 0.117 0.000 1.339 280 S CA -0.712 57.546 58.200 0.097 0.000 1.039 280 S CB 0.275 63.519 63.200 0.073 0.000 0.902 280 S HN 0.677 nan 8.310 nan 0.000 0.516 281 I N 0.600 121.259 120.570 0.149 0.000 3.176 281 I HA 0.318 4.488 4.170 0.000 0.000 0.275 281 I C 1.209 177.388 176.117 0.104 0.000 1.298 281 I CA 0.383 61.770 61.300 0.145 0.000 1.445 281 I CB -1.560 36.545 38.000 0.175 0.000 1.075 281 I HN 1.030 nan 8.210 nan 0.000 0.482 282 G N 1.420 110.276 108.800 0.094 0.000 2.562 282 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 282 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 282 G C -0.113 174.829 174.900 0.071 0.000 1.269 282 G CA 0.026 45.171 45.100 0.074 0.000 0.919 282 G HN 0.404 nan 8.290 nan 0.000 0.574 283 T N 1.742 116.333 114.554 0.061 0.000 2.761 283 T HA 0.547 4.897 4.350 0.000 0.000 0.296 283 T C 0.657 175.392 174.700 0.058 0.000 0.934 283 T CA 0.023 62.157 62.100 0.057 0.000 1.091 283 T CB 0.527 69.426 68.868 0.051 0.000 0.896 283 T HN 0.578 nan 8.240 nan 0.000 0.515 284 L N 2.602 123.859 121.223 0.057 0.000 2.344 284 L HA 0.559 4.899 4.340 0.000 0.000 0.272 284 L C 1.083 177.991 176.870 0.063 0.000 1.035 284 L CA -1.044 53.830 54.840 0.057 0.000 0.807 284 L CB 1.446 43.533 42.059 0.046 0.000 1.237 284 L HN 0.682 nan 8.230 nan 0.000 0.442 285 S N 0.699 116.446 115.700 0.079 0.000 2.661 285 S HA 0.422 4.892 4.470 0.000 0.000 0.265 285 S C 1.039 175.697 174.600 0.098 0.000 1.225 285 S CA -0.061 58.194 58.200 0.091 0.000 0.986 285 S CB 1.447 64.713 63.200 0.110 0.000 1.008 285 S HN 0.704 nan 8.310 nan 0.000 0.565 286 A N 0.880 123.762 122.820 0.103 0.000 1.851 286 A HA -0.011 4.309 4.320 0.000 0.000 0.216 286 A C 1.939 179.584 177.584 0.102 0.000 1.195 286 A CA 1.835 53.924 52.037 0.087 0.000 0.622 286 A CB -1.511 17.542 19.000 0.088 0.000 0.831 286 A HN 0.999 nan 8.150 nan 0.000 0.444 287 F N 0.928 120.881 119.950 0.005 0.000 2.115 287 F HA -0.248 4.279 4.527 0.000 0.000 0.300 287 F C 2.168 177.963 175.800 -0.009 0.000 1.092 287 F CA 2.462 60.461 58.000 -0.003 0.000 1.245 287 F CB -0.360 38.636 39.000 -0.007 0.000 0.995 287 F HN 0.414 nan 8.300 nan 0.000 0.481 288 E N -0.419 119.920 120.200 0.232 0.000 2.017 288 E HA -0.316 4.034 4.350 0.000 0.000 0.193 288 E C 2.150 178.740 176.600 -0.017 0.000 0.997 288 E CA 1.480 57.951 56.400 0.117 0.000 0.804 288 E CB -0.401 29.376 29.700 0.129 0.000 0.757 288 E HN 0.399 nan 8.360 nan 0.000 0.448 289 Q N 1.035 120.835 119.800 -0.000 0.000 2.152 289 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 289 Q C 1.724 177.687 176.000 -0.061 0.000 0.985 289 Q CA 2.022 57.813 55.803 -0.021 0.000 0.863 289 Q CB -0.242 28.501 28.738 0.007 0.000 0.904 289 Q HN 0.142 nan 8.270 nan 0.000 0.422 290 N N -0.737 117.900 118.700 -0.105 0.000 2.216 290 N HA -0.079 4.661 4.740 0.000 0.000 0.183 290 N C 1.382 176.764 175.510 -0.214 0.000 1.017 290 N CA 1.578 54.536 53.050 -0.154 0.000 0.861 290 N CB -0.407 37.967 38.487 -0.189 0.000 0.986 290 N HN 0.323 nan 8.380 nan 0.000 0.428 291 A N 0.284 122.918 122.820 -0.311 0.000 1.929 291 A HA 0.016 4.336 4.320 0.000 0.000 0.216 291 A C 2.098 179.605 177.584 -0.128 0.000 1.176 291 A CA 1.067 52.935 52.037 -0.281 0.000 0.628 291 A CB -0.822 17.973 19.000 -0.343 0.000 0.816 291 A HN 0.395 nan 8.150 nan 0.000 0.444 292 L N 0.376 121.544 121.223 -0.093 0.000 1.970 292 L HA -0.190 4.150 4.340 0.000 0.000 0.212 292 L C 2.075 178.929 176.870 -0.026 0.000 1.071 292 L CA 2.716 57.525 54.840 -0.051 0.000 0.751 292 L CB -0.993 41.010 42.059 -0.093 0.000 0.889 292 L HN 0.518 nan 8.230 nan 0.000 0.432 293 E N -0.545 119.637 120.200 -0.030 0.000 2.118 293 E HA -0.164 4.186 4.350 0.000 0.000 0.195 293 E C 2.014 178.610 176.600 -0.006 0.000 0.992 293 E CA 0.963 57.363 56.400 0.000 0.000 0.804 293 E CB -0.564 29.135 29.700 -0.002 0.000 0.741 293 E HN 0.722 nan 8.360 nan 0.000 0.458 294 G N 1.091 109.868 108.800 -0.037 0.000 2.509 294 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 294 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 294 G C 1.509 176.396 174.900 -0.021 0.000 1.124 294 G CA 1.132 46.209 45.100 -0.039 0.000 0.776 294 G HN 0.265 nan 8.290 nan 0.000 0.547 295 M N -1.620 117.977 119.600 -0.005 0.000 2.331 295 M HA 0.510 4.990 4.480 0.000 0.000 0.266 295 M C 1.656 177.986 176.300 0.050 0.000 1.055 295 M CA 0.323 55.630 55.300 0.013 0.000 1.048 295 M CB 0.005 32.608 32.600 0.005 0.000 1.460 295 M HN -0.108 nan 8.290 nan 0.000 0.519 296 L N 1.910 123.176 121.223 0.071 0.000 2.051 296 L HA -0.235 4.105 4.340 0.000 0.000 0.214 296 L C 1.843 178.768 176.870 0.092 0.000 1.076 296 L CA 2.098 57.004 54.840 0.110 0.000 0.758 296 L CB -0.858 41.266 42.059 0.107 0.000 0.890 296 L HN 0.439 nan 8.230 nan 0.000 0.433 297 D N -1.883 118.551 120.400 0.058 0.000 2.178 297 D HA -0.131 4.509 4.640 0.000 0.000 0.202 297 D C 1.976 178.301 176.300 0.041 0.000 0.974 297 D CA 1.590 55.618 54.000 0.046 0.000 0.841 297 D CB 0.107 40.924 40.800 0.027 0.000 0.953 297 D HN 0.383 nan 8.370 nan 0.000 0.478 298 T N 1.436 116.010 114.554 0.033 0.000 2.737 298 T HA -0.115 4.235 4.350 0.000 0.000 0.265 298 T C 1.949 176.670 174.700 0.036 0.000 1.038 298 T CA 0.350 62.461 62.100 0.018 0.000 1.144 298 T CB -0.261 68.608 68.868 0.001 0.000 0.866 298 T HN 0.025 nan 8.240 nan 0.000 0.434 299 L N 1.432 122.697 121.223 0.070 0.000 2.042 299 L HA -0.059 4.281 4.340 0.000 0.000 0.210 299 L C 2.186 179.140 176.870 0.140 0.000 1.076 299 L CA 1.836 56.745 54.840 0.115 0.000 0.749 299 L CB -0.501 41.671 42.059 0.189 0.000 0.893 299 L HN 0.097 nan 8.230 nan 0.000 0.432 300 K N -0.597 119.880 120.400 0.129 0.000 2.097 300 K HA -0.230 4.090 4.320 0.000 0.000 0.206 300 K C 2.203 178.859 176.600 0.093 0.000 1.049 300 K CA 1.604 57.966 56.287 0.125 0.000 0.933 300 K CB -0.176 32.383 32.500 0.099 0.000 0.717 300 K HN 0.353 nan 8.250 nan 0.000 0.442 301 K N 1.109 121.544 120.400 0.059 0.000 2.062 301 K HA -0.150 4.170 4.320 0.000 0.000 0.205 301 K C 1.402 178.013 176.600 0.018 0.000 1.051 301 K CA 1.494 57.799 56.287 0.031 0.000 0.941 301 K CB 0.069 32.572 32.500 0.004 0.000 0.719 301 K HN -0.012 nan 8.250 nan 0.000 0.440 302 D N 1.203 121.609 120.400 0.010 0.000 2.149 302 D HA -0.207 4.433 4.640 0.000 0.000 0.194 302 D C 1.921 178.237 176.300 0.028 0.000 1.001 302 D CA 1.344 55.335 54.000 -0.016 0.000 0.849 302 D CB -0.184 40.609 40.800 -0.012 0.000 0.939 302 D HN 0.322 nan 8.370 nan 0.000 0.449 303 I N 0.890 121.514 120.570 0.090 0.000 2.252 303 I HA -0.234 3.936 4.170 0.000 0.000 0.245 303 I C 2.522 178.704 176.117 0.108 0.000 1.102 303 I CA 0.949 62.322 61.300 0.122 0.000 1.385 303 I CB -0.271 37.868 38.000 0.232 0.000 1.064 303 I HN -0.074 nan 8.210 nan 0.000 0.414 304 A N 0.991 123.869 122.820 0.096 0.000 1.908 304 A HA -0.195 4.125 4.320 0.000 0.000 0.218 304 A C 2.315 179.953 177.584 0.090 0.000 1.181 304 A CA 1.273 53.363 52.037 0.088 0.000 0.627 304 A CB -0.805 18.235 19.000 0.066 0.000 0.818 304 A HN 0.351 nan 8.150 nan 0.000 0.445 305 L N -0.219 121.044 121.223 0.066 0.000 2.129 305 L HA -0.171 4.169 4.340 0.000 0.000 0.212 305 L C 2.402 179.394 176.870 0.204 0.000 1.087 305 L CA 2.269 57.159 54.840 0.084 0.000 0.757 305 L CB -1.635 40.389 42.059 -0.058 0.000 0.896 305 L HN 0.450 nan 8.230 nan 0.000 0.434 306 G N -1.742 107.154 108.800 0.161 0.000 2.430 306 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 306 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 306 G C 1.453 176.462 174.900 0.182 0.000 1.146 306 G CA 0.164 45.372 45.100 0.180 0.000 0.793 306 G HN 0.438 nan 8.290 nan 0.000 0.537 307 Q N 0.151 120.035 119.800 0.140 0.000 2.123 307 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 307 Q C 2.400 178.473 176.000 0.120 0.000 0.966 307 Q CA 1.353 57.228 55.803 0.119 0.000 0.845 307 Q CB -0.066 28.737 28.738 0.109 0.000 0.907 307 Q HN 0.820 nan 8.270 nan 0.000 0.439 308 E N -0.191 120.092 120.200 0.139 0.000 2.358 308 E HA -0.146 4.204 4.350 0.000 0.000 0.195 308 E C 1.519 178.196 176.600 0.129 0.000 1.010 308 E CA 0.269 56.736 56.400 0.112 0.000 0.856 308 E CB -0.185 29.578 29.700 0.105 0.000 0.795 308 E HN 0.288 nan 8.360 nan 0.000 0.504 309 F N 1.372 121.366 119.950 0.072 0.000 2.163 309 F HA -0.024 4.503 4.527 0.000 0.000 0.297 309 F C 1.693 177.504 175.800 0.018 0.000 1.094 309 F CA 0.962 58.998 58.000 0.060 0.000 1.290 309 F CB 0.240 39.284 39.000 0.073 0.000 1.017 309 F HN 0.002 nan 8.300 nan 0.000 0.483 310 V N 2.026 121.990 119.914 0.083 0.000 3.292 310 V HA 0.187 4.307 4.120 0.000 0.000 0.372 310 V C -0.209 175.858 176.094 -0.045 0.000 1.249 310 V CA 0.584 62.880 62.300 -0.005 0.000 1.378 310 V CB -1.323 30.549 31.823 0.083 0.000 1.245 310 V HN 0.454 nan 8.190 nan 0.000 0.467 311 N N 0.876 119.527 118.700 -0.082 0.000 2.162 311 N HA 0.264 5.004 4.740 0.000 0.000 0.232 311 N C -0.410 175.056 175.510 -0.073 0.000 1.361 311 N CA -0.075 52.942 53.050 -0.055 0.000 0.786 311 N CB 0.910 39.389 38.487 -0.013 0.000 1.290 311 N HN 0.489 nan 8.380 nan 0.000 0.505 312 K N 0.000 120.322 120.400 -0.130 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 312 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543