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 3q2k_1_O DATA FIRST_RESID 5 DATA SEQUENCE PITDRKIRFG LVGCGRISKN HIGAIAQHGD RAELVEICDT NPEALQAAEA DATA SEQUENCE ATGARPFSSL SDMLAQGNAD ALVLATPSGL HPWQAIEVAQ AGRHVVSEKP DATA SEQUENCE MATRWEDGKR MVKACDEAGV RLFVVKQNRR NATLQLVKKA IEQGRFGRIY DATA SEQUENCE MVTVNVFWTR PQEYYDAARW RGKWEWDGGA FMNQASHYVD LLDWLVGPVE DATA SEQUENCE SVYAYTATLA RRIEAEDTGV AALRWRHGAM GSINVTMLTY PQNLEGSITI DATA SEQUENCE LGEKGTVRVG GVAVNRIDEW KFAEPHPDDD KIRXXXXXXX XXXXXGHPLY DATA SEQUENCE YDNVINCLRG DCEPETDGRE GLQSLALLTA IYRSARDGVR IPLPLD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.316 177.300 0.027 0.000 1.155 5 P CA 0.000 63.122 63.100 0.037 0.000 0.800 5 P CB 0.000 31.713 31.700 0.022 0.000 0.726 6 I N 1.792 122.373 120.570 0.018 0.000 2.442 6 I HA 0.230 4.400 4.170 0.000 0.000 0.279 6 I C 1.259 177.375 176.117 -0.000 0.000 1.081 6 I CA -0.082 61.222 61.300 0.008 0.000 1.197 6 I CB 1.329 39.328 38.000 -0.001 0.000 1.394 6 I HN 0.566 nan 8.210 nan 0.000 0.488 7 T N -1.297 113.259 114.554 0.003 0.000 3.042 7 T HA 0.102 4.453 4.350 0.000 0.000 0.245 7 T C 0.799 175.501 174.700 0.004 0.000 1.029 7 T CA 0.304 62.407 62.100 0.004 0.000 1.120 7 T CB 0.040 68.912 68.868 0.006 0.000 0.917 7 T HN 0.210 nan 8.240 nan 0.000 0.467 8 D N 2.394 122.796 120.400 0.003 0.000 2.894 8 D HA 0.371 5.011 4.640 0.000 0.000 0.248 8 D C 0.205 176.508 176.300 0.003 0.000 1.291 8 D CA -0.322 53.680 54.000 0.004 0.000 0.840 8 D CB 0.088 40.891 40.800 0.004 0.000 1.044 8 D HN 0.673 nan 8.370 nan 0.000 0.484 9 R N -2.276 118.226 120.500 0.003 0.000 3.139 9 R HA 0.175 4.515 4.340 0.000 0.000 0.287 9 R C -1.253 175.047 176.300 -0.000 0.000 0.978 9 R CA -0.980 55.121 56.100 0.002 0.000 0.837 9 R CB 0.802 31.102 30.300 -0.001 0.000 1.330 9 R HN -0.240 nan 8.270 nan 0.000 0.527 10 K N 0.744 121.146 120.400 0.003 0.000 2.276 10 K HA 0.242 4.562 4.320 0.000 0.000 0.259 10 K C 0.222 176.805 176.600 -0.030 0.000 1.001 10 K CA -0.553 55.736 56.287 0.004 0.000 0.927 10 K CB 0.357 32.870 32.500 0.021 0.000 0.969 10 K HN 0.248 nan 8.250 nan 0.000 0.490 11 I N 2.525 123.061 120.570 -0.058 0.000 2.496 11 I HA 0.043 4.213 4.170 0.000 0.000 0.285 11 I C 0.654 176.648 176.117 -0.205 0.000 1.080 11 I CA 0.110 61.299 61.300 -0.185 0.000 1.404 11 I CB 0.619 38.433 38.000 -0.310 0.000 1.403 11 I HN 0.408 nan 8.210 nan 0.000 0.539 12 R N 6.003 126.374 120.500 -0.214 0.000 2.235 12 R HA 0.314 4.654 4.340 0.000 0.000 0.338 12 R C -0.988 175.213 176.300 -0.165 0.000 1.087 12 R CA -0.380 55.647 56.100 -0.122 0.000 0.948 12 R CB 0.360 30.628 30.300 -0.052 0.000 1.099 12 R HN 0.235 nan 8.270 nan 0.000 0.483 13 F N 0.496 120.475 119.950 0.048 0.000 2.385 13 F HA 0.463 4.990 4.527 0.000 0.000 0.336 13 F C 1.161 176.989 175.800 0.046 0.000 1.100 13 F CA -0.321 57.713 58.000 0.058 0.000 1.116 13 F CB 1.874 40.908 39.000 0.056 0.000 1.166 13 F HN 0.429 nan 8.300 nan 0.000 0.511 14 G N 2.846 111.825 108.800 0.299 0.000 2.542 14 G HA2 0.595 4.556 3.960 0.000 0.000 0.311 14 G HA3 0.595 4.556 3.960 0.000 0.000 0.311 14 G C -2.262 172.715 174.900 0.128 0.000 1.298 14 G CA -0.635 44.560 45.100 0.159 0.000 0.973 14 G HN 0.574 nan 8.290 nan 0.000 0.487 15 L N 2.654 123.919 121.223 0.070 0.000 2.319 15 L HA 0.617 4.957 4.340 0.000 0.000 0.281 15 L C -0.616 176.252 176.870 -0.004 0.000 1.005 15 L CA -0.620 54.227 54.840 0.013 0.000 0.828 15 L CB 1.963 44.025 42.059 0.005 0.000 1.227 15 L HN 0.269 nan 8.230 nan 0.000 0.415 16 V N 4.918 124.812 119.914 -0.034 0.000 2.318 16 V HA 0.816 4.936 4.120 0.000 0.000 0.271 16 V C 0.503 176.565 176.094 -0.053 0.000 1.030 16 V CA -0.032 62.248 62.300 -0.032 0.000 0.844 16 V CB 0.420 32.226 31.823 -0.028 0.000 1.015 16 V HN 1.009 nan 8.190 nan 0.000 0.460 17 G N 3.590 112.366 108.800 -0.040 0.000 3.445 17 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 17 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 17 G C -0.447 174.429 174.900 -0.041 0.000 1.113 17 G CA -0.536 44.532 45.100 -0.054 0.000 0.974 17 G HN 0.818 nan 8.290 nan 0.000 0.492 18 C N 3.530 122.817 119.300 -0.021 0.000 2.438 18 C HA 0.695 5.155 4.460 0.000 0.000 0.366 18 C C 1.736 176.729 174.990 0.005 0.000 1.390 18 C CA 0.026 59.041 59.018 -0.005 0.000 1.725 18 C CB -0.894 26.849 27.740 0.004 0.000 2.664 18 C HN 1.139 nan 8.230 nan 0.000 0.578 19 G N 0.754 109.561 108.800 0.011 0.000 2.773 19 G HA2 0.295 4.255 3.960 0.000 0.000 0.186 19 G HA3 0.295 4.255 3.960 0.000 0.000 0.186 19 G C 0.912 175.841 174.900 0.047 0.000 1.411 19 G CA -0.357 44.766 45.100 0.037 0.000 1.054 19 G HN 0.333 nan 8.290 nan 0.000 0.579 20 R N -1.443 119.100 120.500 0.072 0.000 2.120 20 R HA 0.021 4.361 4.340 0.000 0.000 0.234 20 R C 2.261 178.598 176.300 0.062 0.000 1.123 20 R CA 0.915 57.055 56.100 0.066 0.000 0.975 20 R CB -0.289 30.064 30.300 0.087 0.000 0.866 20 R HN 0.361 nan 8.270 nan 0.000 0.446 21 I N 0.184 120.808 120.570 0.090 0.000 3.030 21 I HA -0.091 4.079 4.170 0.000 0.000 0.270 21 I C 1.667 177.869 176.117 0.142 0.000 1.211 21 I CA 0.693 62.056 61.300 0.106 0.000 1.479 21 I CB 0.056 38.164 38.000 0.180 0.000 1.105 21 I HN 0.104 nan 8.210 nan 0.000 0.447 22 S N 0.514 116.266 115.700 0.087 0.000 2.383 22 S HA -0.259 4.211 4.470 0.000 0.000 0.229 22 S C 1.990 176.632 174.600 0.070 0.000 1.030 22 S CA 1.184 59.425 58.200 0.068 0.000 1.002 22 S CB -0.728 62.478 63.200 0.010 0.000 0.829 22 S HN 0.455 nan 8.310 nan 0.000 0.467 23 K N 1.876 122.291 120.400 0.026 0.000 2.089 23 K HA -0.169 4.151 4.320 0.000 0.000 0.210 23 K C 1.741 178.307 176.600 -0.055 0.000 1.048 23 K CA 1.936 58.217 56.287 -0.010 0.000 0.926 23 K CB -0.527 31.965 32.500 -0.013 0.000 0.714 23 K HN 0.424 nan 8.250 nan 0.000 0.448 24 N N -0.260 118.365 118.700 -0.125 0.000 2.409 24 N HA -0.057 4.683 4.740 0.000 0.000 0.179 24 N C 1.483 176.809 175.510 -0.308 0.000 1.032 24 N CA 0.652 53.531 53.050 -0.284 0.000 0.898 24 N CB -0.049 38.059 38.487 -0.632 0.000 0.971 24 N HN 0.299 nan 8.380 nan 0.000 0.441 25 H N 0.346 119.318 119.070 -0.163 0.000 2.357 25 H HA 0.063 4.619 4.556 0.000 0.000 0.301 25 H C 1.941 177.137 175.328 -0.220 0.000 1.082 25 H CA 0.964 56.953 56.048 -0.098 0.000 1.342 25 H CB 0.015 29.764 29.762 -0.023 0.000 1.389 25 H HN 0.205 nan 8.280 nan 0.000 0.511 26 I N 0.366 120.919 120.570 -0.029 0.000 2.127 26 I HA -0.212 3.958 4.170 0.000 0.000 0.241 26 I C 2.892 178.951 176.117 -0.096 0.000 1.075 26 I CA 1.427 62.688 61.300 -0.065 0.000 1.334 26 I CB -0.607 37.377 38.000 -0.027 0.000 1.040 26 I HN 0.228 nan 8.210 nan 0.000 0.405 27 G N 0.267 109.016 108.800 -0.086 0.000 2.418 27 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 27 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 27 G C 1.840 176.692 174.900 -0.079 0.000 1.158 27 G CA 0.909 45.966 45.100 -0.071 0.000 0.771 27 G HN 0.510 nan 8.290 nan 0.000 0.545 28 A N 0.955 123.703 122.820 -0.120 0.000 1.845 28 A HA 0.011 4.331 4.320 0.000 0.000 0.215 28 A C 2.417 179.883 177.584 -0.196 0.000 1.195 28 A CA 1.450 53.423 52.037 -0.107 0.000 0.616 28 A CB -0.512 18.442 19.000 -0.076 0.000 0.832 28 A HN 0.344 nan 8.150 nan 0.000 0.443 29 I N -0.132 120.135 120.570 -0.505 0.000 2.163 29 I HA -0.335 3.835 4.170 0.000 0.000 0.243 29 I C 2.974 179.043 176.117 -0.079 0.000 1.085 29 I CA 1.228 62.275 61.300 -0.422 0.000 1.347 29 I CB -0.372 37.361 38.000 -0.446 0.000 1.044 29 I HN 0.385 nan 8.210 nan 0.000 0.408 30 A N -0.186 122.591 122.820 -0.072 0.000 1.978 30 A HA -0.292 4.028 4.320 0.000 0.000 0.220 30 A C 2.234 179.806 177.584 -0.018 0.000 1.170 30 A CA 1.759 53.782 52.037 -0.024 0.000 0.636 30 A CB -0.676 18.304 19.000 -0.034 0.000 0.810 30 A HN 0.551 nan 8.150 nan 0.000 0.448 31 Q N -1.074 118.710 119.800 -0.027 0.000 2.482 31 Q HA -0.064 4.276 4.340 0.000 0.000 0.209 31 Q C 0.369 176.243 176.000 -0.211 0.000 0.961 31 Q CA 0.460 56.211 55.803 -0.087 0.000 0.945 31 Q CB -0.091 28.601 28.738 -0.076 0.000 1.012 31 Q HN 0.806 nan 8.270 nan 0.000 0.515 32 H N -1.915 117.137 119.070 -0.029 0.000 2.567 32 H HA 0.161 4.717 4.556 0.000 0.000 0.267 32 H C 1.292 176.627 175.328 0.012 0.000 1.148 32 H CA 0.372 56.421 56.048 0.001 0.000 1.031 32 H CB 0.850 30.625 29.762 0.021 0.000 1.691 32 H HN 0.412 nan 8.280 nan 0.000 0.588 33 G N 1.936 110.770 108.800 0.057 0.000 2.606 33 G HA2 -0.381 3.579 3.960 0.000 0.000 0.221 33 G HA3 -0.381 3.579 3.960 0.000 0.000 0.221 33 G C 1.223 176.151 174.900 0.047 0.000 1.152 33 G CA 1.668 46.793 45.100 0.043 0.000 0.765 33 G HN 0.458 nan 8.290 nan 0.000 0.595 34 D N -0.444 119.978 120.400 0.037 0.000 2.263 34 D HA -0.032 4.608 4.640 0.000 0.000 0.208 34 D C 2.280 178.613 176.300 0.055 0.000 0.971 34 D CA 0.854 54.875 54.000 0.036 0.000 0.867 34 D CB -0.158 40.655 40.800 0.022 0.000 0.929 34 D HN 0.408 nan 8.370 nan 0.000 0.492 35 R N -0.773 119.782 120.500 0.091 0.000 2.419 35 R HA 0.590 4.930 4.340 0.000 0.000 0.235 35 R C -0.188 176.166 176.300 0.090 0.000 0.899 35 R CA 0.243 56.398 56.100 0.091 0.000 1.048 35 R CB 1.152 31.522 30.300 0.118 0.000 1.182 35 R HN 0.176 nan 8.270 nan 0.000 0.544 36 A N 1.338 124.229 122.820 0.119 0.000 2.594 36 A HA 0.551 4.871 4.320 0.000 0.000 0.291 36 A C -1.567 176.096 177.584 0.132 0.000 1.105 36 A CA -0.736 51.385 52.037 0.140 0.000 0.694 36 A CB 1.604 20.768 19.000 0.272 0.000 1.291 36 A HN 0.164 nan 8.150 nan 0.000 0.410 37 E N 0.110 120.399 120.200 0.148 0.000 2.372 37 E HA 0.504 4.854 4.350 0.000 0.000 0.279 37 E C -1.860 174.836 176.600 0.161 0.000 0.946 37 E CA -0.908 55.565 56.400 0.122 0.000 0.769 37 E CB 1.505 31.248 29.700 0.072 0.000 1.230 37 E HN 0.556 nan 8.360 nan 0.000 0.442 38 L N 3.810 125.105 121.223 0.119 0.000 2.363 38 L HA 0.165 4.505 4.340 0.000 0.000 0.286 38 L C 0.041 176.970 176.870 0.099 0.000 1.106 38 L CA 0.256 55.168 54.840 0.121 0.000 0.859 38 L CB 0.911 43.010 42.059 0.066 0.000 1.223 38 L HN 0.736 nan 8.230 nan 0.000 0.446 39 V N 3.768 123.749 119.914 0.112 0.000 2.500 39 V HA 0.120 4.240 4.120 0.000 0.000 0.243 39 V C 0.889 177.053 176.094 0.116 0.000 1.039 39 V CA 0.997 63.354 62.300 0.095 0.000 1.053 39 V CB -0.031 31.841 31.823 0.083 0.000 0.695 39 V HN 0.773 nan 8.190 nan 0.000 0.463 40 E N -0.579 119.702 120.200 0.134 0.000 2.320 40 E HA 0.742 5.092 4.350 0.000 0.000 0.264 40 E C -0.950 175.746 176.600 0.161 0.000 0.923 40 E CA -0.592 55.919 56.400 0.185 0.000 0.796 40 E CB 2.653 32.465 29.700 0.186 0.000 1.262 40 E HN 0.370 nan 8.360 nan 0.000 0.428 41 I N -2.636 118.068 120.570 0.223 0.000 3.102 41 I HA 0.775 4.945 4.170 0.000 0.000 0.310 41 I C -1.357 174.881 176.117 0.201 0.000 1.246 41 I CA -0.992 60.402 61.300 0.156 0.000 0.979 41 I CB 2.128 40.186 38.000 0.098 0.000 1.267 41 I HN 0.590 nan 8.210 nan 0.000 0.451 42 C N 2.342 121.708 119.300 0.110 0.000 2.985 42 C HA 0.768 5.228 4.460 0.000 0.000 0.332 42 C C -2.025 172.994 174.990 0.048 0.000 1.164 42 C CA 0.122 59.199 59.018 0.098 0.000 1.347 42 C CB 1.388 29.156 27.740 0.046 0.000 1.764 42 C HN 0.993 nan 8.230 nan 0.000 0.489 43 D N 1.659 122.086 120.400 0.045 0.000 2.334 43 D HA 0.111 4.751 4.640 0.000 0.000 0.182 43 D C 0.612 176.918 176.300 0.010 0.000 1.157 43 D CA 0.323 54.330 54.000 0.011 0.000 0.807 43 D CB 1.400 42.203 40.800 0.005 0.000 2.649 43 D HN 0.711 nan 8.370 nan 0.000 0.494 44 T N 0.208 114.757 114.554 -0.009 0.000 3.072 44 T HA -0.047 4.303 4.350 0.000 0.000 0.266 44 T C 0.874 175.568 174.700 -0.011 0.000 1.127 44 T CA 0.164 62.259 62.100 -0.008 0.000 1.107 44 T CB 0.003 68.854 68.868 -0.027 0.000 0.910 44 T HN 0.274 nan 8.240 nan 0.000 0.513 45 N N 2.357 121.049 118.700 -0.013 0.000 2.408 45 N HA 0.174 4.914 4.740 0.000 0.000 0.257 45 N C -2.194 173.315 175.510 -0.002 0.000 1.064 45 N CA -1.996 51.049 53.050 -0.009 0.000 0.952 45 N CB 1.943 40.425 38.487 -0.009 0.000 1.093 45 N HN -0.044 nan 8.380 nan 0.000 0.490 46 P HA -0.080 nan 4.420 nan 0.000 0.216 46 P C 0.707 178.006 177.300 -0.002 0.000 1.153 46 P CA 1.344 64.443 63.100 -0.002 0.000 0.848 46 P CB 0.467 32.165 31.700 -0.004 0.000 0.787 47 E N -0.281 119.918 120.200 -0.001 0.000 2.023 47 E HA -0.186 4.164 4.350 0.000 0.000 0.196 47 E C 2.164 178.765 176.600 0.001 0.000 1.003 47 E CA 1.391 57.791 56.400 -0.001 0.000 0.809 47 E CB -0.767 28.933 29.700 -0.000 0.000 0.755 47 E HN 0.092 nan 8.360 nan 0.000 0.449 48 A N 1.368 124.190 122.820 0.002 0.000 1.892 48 A HA -0.226 4.094 4.320 0.000 0.000 0.218 48 A C 2.196 179.783 177.584 0.005 0.000 1.188 48 A CA 1.522 53.562 52.037 0.004 0.000 0.631 48 A CB -0.748 18.254 19.000 0.004 0.000 0.822 48 A HN 0.264 nan 8.150 nan 0.000 0.447 49 L N -0.276 120.950 121.223 0.006 0.000 2.127 49 L HA -0.195 4.145 4.340 0.000 0.000 0.211 49 L C 2.252 179.126 176.870 0.006 0.000 1.089 49 L CA 2.296 57.143 54.840 0.011 0.000 0.757 49 L CB -0.759 41.308 42.059 0.014 0.000 0.899 49 L HN 0.547 nan 8.230 nan 0.000 0.434 50 Q N -1.489 118.312 119.800 0.001 0.000 2.302 50 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 50 Q C 2.152 178.151 176.000 -0.001 0.000 0.936 50 Q CA 0.906 56.707 55.803 -0.003 0.000 0.886 50 Q CB -0.093 28.641 28.738 -0.006 0.000 0.986 50 Q HN 0.632 nan 8.270 nan 0.000 0.487 51 A N 0.619 123.440 122.820 0.001 0.000 2.066 51 A HA 0.055 4.375 4.320 0.000 0.000 0.218 51 A C 2.088 179.674 177.584 0.003 0.000 1.157 51 A CA 1.254 53.292 52.037 0.001 0.000 0.670 51 A CB -0.287 18.715 19.000 0.002 0.000 0.804 51 A HN 0.348 nan 8.150 nan 0.000 0.453 52 A N -0.649 122.174 122.820 0.006 0.000 1.903 52 A HA -0.020 4.301 4.320 0.000 0.000 0.213 52 A C 2.015 179.605 177.584 0.011 0.000 1.185 52 A CA 1.283 53.326 52.037 0.010 0.000 0.628 52 A CB -0.350 18.659 19.000 0.015 0.000 0.830 52 A HN 0.516 nan 8.150 nan 0.000 0.446 53 E N 0.256 120.461 120.200 0.008 0.000 2.047 53 E HA -0.137 4.213 4.350 0.000 0.000 0.191 53 E C 2.260 178.861 176.600 0.001 0.000 0.987 53 E CA 0.975 57.378 56.400 0.005 0.000 0.799 53 E CB -0.244 29.454 29.700 -0.004 0.000 0.752 53 E HN 0.471 nan 8.360 nan 0.000 0.449 54 A N 1.708 124.527 122.820 -0.001 0.000 1.859 54 A HA -0.283 4.037 4.320 0.000 0.000 0.218 54 A C 2.460 180.044 177.584 -0.000 0.000 1.242 54 A CA 2.959 54.995 52.037 -0.002 0.000 0.661 54 A CB -1.267 17.732 19.000 -0.003 0.000 0.842 54 A HN 0.417 nan 8.150 nan 0.000 0.455 55 A N -1.797 121.024 122.820 0.001 0.000 2.019 55 A HA -0.016 4.304 4.320 0.000 0.000 0.219 55 A C 2.227 179.812 177.584 0.002 0.000 1.164 55 A CA 2.734 54.771 52.037 0.000 0.000 0.644 55 A CB -0.843 18.156 19.000 -0.001 0.000 0.805 55 A HN 1.041 nan 8.150 nan 0.000 0.449 56 T N -6.915 107.643 114.554 0.006 0.000 2.964 56 T HA 0.435 4.785 4.350 0.000 0.000 0.250 56 T C 1.564 176.272 174.700 0.013 0.000 0.982 56 T CA 1.088 63.194 62.100 0.009 0.000 0.959 56 T CB 0.290 69.168 68.868 0.016 0.000 1.141 56 T HN 1.676 nan 8.240 nan 0.000 0.494 57 G N 1.939 110.745 108.800 0.011 0.000 2.234 57 G HA2 -0.091 3.869 3.960 0.000 0.000 0.260 57 G HA3 -0.091 3.869 3.960 0.000 0.000 0.260 57 G C 0.516 175.427 174.900 0.018 0.000 0.987 57 G CA 0.101 45.207 45.100 0.010 0.000 0.625 57 G HN 1.285 nan 8.290 nan 0.000 0.532 58 A N 0.017 122.856 122.820 0.031 0.000 2.429 58 A HA 0.595 4.915 4.320 0.000 0.000 0.242 58 A C 0.884 178.493 177.584 0.041 0.000 1.088 58 A CA 0.911 52.977 52.037 0.049 0.000 0.784 58 A CB 0.105 19.148 19.000 0.072 0.000 1.038 58 A HN 0.894 nan 8.150 nan 0.000 0.501 59 R N 0.532 121.066 120.500 0.057 0.000 2.570 59 R HA 0.286 4.626 4.340 0.000 0.000 0.277 59 R C -2.591 173.717 176.300 0.013 0.000 1.039 59 R CA -0.679 55.424 56.100 0.006 0.000 1.065 59 R CB 0.288 30.629 30.300 0.068 0.000 0.964 59 R HN 0.468 nan 8.270 nan 0.000 0.428 60 P HA 0.358 nan 4.420 nan 0.000 0.304 60 P C -1.359 175.758 177.300 -0.305 0.000 1.381 60 P CA -0.547 62.503 63.100 -0.084 0.000 0.995 60 P CB 1.222 32.885 31.700 -0.062 0.000 1.194 61 F N -0.189 119.762 119.950 0.003 0.000 2.576 61 F HA 0.359 4.886 4.527 0.000 0.000 0.313 61 F C 1.374 177.172 175.800 -0.003 0.000 1.078 61 F CA -0.549 57.452 58.000 0.001 0.000 0.921 61 F CB 2.223 41.226 39.000 0.004 0.000 1.232 61 F HN 0.226 nan 8.300 nan 0.000 0.459 62 S N -0.812 114.991 115.700 0.172 0.000 2.540 62 S HA 0.230 4.700 4.470 0.000 0.000 0.218 62 S C 0.128 174.777 174.600 0.080 0.000 0.977 62 S CA 0.233 58.487 58.200 0.090 0.000 0.918 62 S CB -0.196 63.032 63.200 0.046 0.000 0.806 62 S HN 0.609 nan 8.310 nan 0.000 0.496 63 S N 0.221 115.988 115.700 0.113 0.000 2.564 63 S HA 0.608 5.078 4.470 0.000 0.000 0.274 63 S C 0.149 174.771 174.600 0.037 0.000 1.124 63 S CA -0.807 57.429 58.200 0.060 0.000 0.869 63 S CB 1.362 64.592 63.200 0.051 0.000 1.105 63 S HN 0.166 nan 8.310 nan 0.000 0.472 64 L N 2.543 123.766 121.223 0.000 0.000 2.109 64 L HA 0.090 4.430 4.340 0.000 0.000 0.207 64 L C 2.380 179.207 176.870 -0.072 0.000 1.086 64 L CA 2.620 57.434 54.840 -0.044 0.000 0.760 64 L CB -1.184 40.864 42.059 -0.018 0.000 0.910 64 L HN 0.928 nan 8.230 nan 0.000 0.437 65 S N -1.034 114.650 115.700 -0.028 0.000 2.368 65 S HA -0.193 4.277 4.470 0.000 0.000 0.225 65 S C 1.692 176.273 174.600 -0.032 0.000 1.030 65 S CA 1.122 59.307 58.200 -0.025 0.000 0.999 65 S CB -0.882 62.320 63.200 0.002 0.000 0.844 65 S HN 0.477 nan 8.310 nan 0.000 0.459 66 D N 1.786 122.194 120.400 0.014 0.000 2.116 66 D HA -0.147 4.493 4.640 0.000 0.000 0.193 66 D C 1.869 178.089 176.300 -0.133 0.000 0.998 66 D CA 1.612 55.670 54.000 0.097 0.000 0.836 66 D CB -0.456 40.533 40.800 0.314 0.000 0.951 66 D HN 0.517 nan 8.370 nan 0.000 0.449 67 M N -0.147 119.119 119.600 -0.555 0.000 2.213 67 M HA -0.125 4.355 4.480 0.000 0.000 0.263 67 M C 1.804 177.744 176.300 -0.600 0.000 1.062 67 M CA 1.143 55.643 55.300 -1.333 0.000 1.105 67 M CB 0.072 32.009 32.600 -1.104 0.000 1.385 67 M HN -0.019 nan 8.290 nan 0.000 0.417 68 L N 0.415 121.459 121.223 -0.298 0.000 1.973 68 L HA -0.124 4.216 4.340 0.000 0.000 0.208 68 L C 2.876 179.681 176.870 -0.109 0.000 1.073 68 L CA 1.304 56.047 54.840 -0.161 0.000 0.746 68 L CB -1.237 40.766 42.059 -0.094 0.000 0.891 68 L HN 0.438 nan 8.230 nan 0.000 0.433 69 A N -0.694 122.085 122.820 -0.069 0.000 2.009 69 A HA -0.306 4.014 4.320 0.000 0.000 0.222 69 A C 2.042 179.633 177.584 0.012 0.000 1.175 69 A CA 2.397 54.425 52.037 -0.015 0.000 0.651 69 A CB -0.397 18.612 19.000 0.014 0.000 0.815 69 A HN 0.642 nan 8.150 nan 0.000 0.459 70 Q N -2.387 117.428 119.800 0.025 0.000 2.157 70 Q HA 0.258 4.598 4.340 0.000 0.000 0.235 70 Q C 0.903 176.979 176.000 0.127 0.000 0.803 70 Q CA 0.209 56.082 55.803 0.117 0.000 0.967 70 Q CB 1.071 29.970 28.738 0.269 0.000 1.150 70 Q HN 0.573 nan 8.270 nan 0.000 0.482 71 G N 0.872 109.670 108.800 -0.003 0.000 2.557 71 G HA2 0.250 4.210 3.960 0.000 0.000 0.302 71 G HA3 0.250 4.210 3.960 0.000 0.000 0.302 71 G C -0.031 174.869 174.900 -0.001 0.000 1.311 71 G CA -0.450 44.658 45.100 0.014 0.000 1.030 71 G HN 0.397 nan 8.290 nan 0.000 0.509 72 N N -1.466 117.241 118.700 0.011 0.000 2.184 72 N HA 0.336 5.076 4.740 0.000 0.000 0.234 72 N C 0.560 176.064 175.510 -0.009 0.000 1.282 72 N CA -0.299 52.751 53.050 0.001 0.000 0.877 72 N CB 0.902 39.398 38.487 0.016 0.000 1.184 72 N HN 0.573 nan 8.380 nan 0.000 0.510 73 A N 0.934 123.749 122.820 -0.008 0.000 2.483 73 A HA 0.057 4.378 4.320 0.000 0.000 0.238 73 A C 0.700 178.268 177.584 -0.027 0.000 1.070 73 A CA 0.020 52.055 52.037 -0.003 0.000 0.770 73 A CB 0.292 19.312 19.000 0.033 0.000 1.008 73 A HN 0.274 nan 8.150 nan 0.000 0.497 74 D N 0.554 120.919 120.400 -0.059 0.000 2.183 74 D HA 0.184 4.824 4.640 0.000 0.000 0.203 74 D C 0.632 176.944 176.300 0.020 0.000 0.969 74 D CA 1.894 55.867 54.000 -0.045 0.000 0.842 74 D CB 0.115 40.868 40.800 -0.078 0.000 0.957 74 D HN 0.700 nan 8.370 nan 0.000 0.484 75 A N 0.352 123.190 122.820 0.030 0.000 2.459 75 A HA 0.556 4.876 4.320 0.000 0.000 0.296 75 A C -1.385 176.367 177.584 0.280 0.000 1.039 75 A CA -0.598 51.558 52.037 0.198 0.000 0.698 75 A CB 1.137 20.313 19.000 0.293 0.000 1.261 75 A HN 0.017 nan 8.150 nan 0.000 0.405 76 L N 2.232 123.585 121.223 0.216 0.000 2.282 76 L HA 0.514 4.854 4.340 0.000 0.000 0.288 76 L C -0.256 176.703 176.870 0.149 0.000 1.033 76 L CA -0.652 54.285 54.840 0.161 0.000 0.807 76 L CB 1.805 43.904 42.059 0.065 0.000 1.209 76 L HN 0.450 nan 8.230 nan 0.000 0.423 77 V N 5.150 125.130 119.914 0.110 0.000 2.432 77 V HA 0.245 4.365 4.120 0.000 0.000 0.271 77 V C 0.206 176.237 176.094 -0.106 0.000 1.046 77 V CA -0.393 61.903 62.300 -0.007 0.000 0.945 77 V CB 1.052 32.837 31.823 -0.063 0.000 0.992 77 V HN 0.477 nan 8.190 nan 0.000 0.471 78 L N 4.960 126.090 121.223 -0.154 0.000 2.270 78 L HA 0.569 4.909 4.340 0.000 0.000 0.286 78 L C 0.817 177.532 176.870 -0.258 0.000 1.059 78 L CA -0.164 54.569 54.840 -0.178 0.000 0.839 78 L CB 0.924 42.871 42.059 -0.186 0.000 1.221 78 L HN 0.718 nan 8.230 nan 0.000 0.431 79 A N 1.609 124.317 122.820 -0.186 0.000 2.630 79 A HA 0.309 4.629 4.320 0.000 0.000 0.290 79 A C 0.845 178.394 177.584 -0.059 0.000 1.267 79 A CA -0.338 51.617 52.037 -0.137 0.000 0.950 79 A CB -0.272 18.600 19.000 -0.213 0.000 1.144 79 A HN 0.629 nan 8.150 nan 0.000 0.527 80 T N -2.080 112.459 114.554 -0.025 0.000 2.788 80 T HA 0.476 4.826 4.350 0.000 0.000 0.280 80 T C -2.822 171.710 174.700 -0.281 0.000 0.984 80 T CA -1.916 60.106 62.100 -0.129 0.000 0.972 80 T CB -0.012 68.806 68.868 -0.084 0.000 1.039 80 T HN 0.065 nan 8.240 nan 0.000 0.530 81 P HA 0.095 nan 4.420 nan 0.000 0.260 81 P C 0.802 177.761 177.300 -0.569 0.000 1.172 81 P CA 0.176 62.537 63.100 -1.231 0.000 0.760 81 P CB 0.157 31.031 31.700 -1.376 0.000 0.773 82 S N 3.436 118.839 115.700 -0.494 0.000 2.399 82 S HA -0.232 4.238 4.470 0.000 0.000 0.235 82 S C 2.128 176.471 174.600 -0.428 0.000 1.063 82 S CA 1.992 59.769 58.200 -0.705 0.000 1.070 82 S CB -1.139 62.021 63.200 -0.067 0.000 0.904 82 S HN 0.760 nan 8.310 nan 0.000 0.456 83 G N 0.375 109.225 108.800 0.083 0.000 2.625 83 G HA2 0.031 3.991 3.960 0.000 0.000 0.214 83 G HA3 0.031 3.991 3.960 0.000 0.000 0.214 83 G C 1.118 176.247 174.900 0.381 0.000 1.132 83 G CA 0.192 45.452 45.100 0.267 0.000 0.782 83 G HN 0.471 nan 8.290 nan 0.000 0.538 84 L N -0.893 120.476 121.223 0.244 0.000 2.375 84 L HA 0.131 4.471 4.340 0.000 0.000 0.215 84 L C 2.383 179.420 176.870 0.277 0.000 1.108 84 L CA 0.224 55.251 54.840 0.312 0.000 0.830 84 L CB -0.345 41.800 42.059 0.143 0.000 0.959 84 L HN 0.314 nan 8.230 nan 0.000 0.457 85 H N 0.390 119.526 119.070 0.109 0.000 2.352 85 H HA -0.134 4.422 4.556 0.000 0.000 0.299 85 H C -0.599 174.714 175.328 -0.025 0.000 1.097 85 H CA 1.219 57.287 56.048 0.033 0.000 1.311 85 H CB -0.929 28.840 29.762 0.012 0.000 1.377 85 H HN 0.325 nan 8.280 nan 0.000 0.504 86 P HA -0.179 nan 4.420 nan 0.000 0.217 86 P C 0.638 177.754 177.300 -0.306 0.000 1.151 86 P CA 1.360 64.294 63.100 -0.277 0.000 0.828 86 P CB -0.232 31.125 31.700 -0.571 0.000 0.788 87 W N 0.384 121.725 121.300 0.069 0.000 2.523 87 W HA 0.091 4.751 4.660 0.000 0.000 0.278 87 W C 2.711 179.256 176.519 0.044 0.000 1.236 87 W CA 0.243 57.618 57.345 0.050 0.000 1.306 87 W CB -1.021 28.477 29.460 0.064 0.000 1.101 87 W HN -0.018 nan 8.180 nan 0.000 0.577 88 Q N 0.549 120.493 119.800 0.240 0.000 2.050 88 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 88 Q C 2.498 178.544 176.000 0.076 0.000 0.980 88 Q CA 1.692 57.577 55.803 0.136 0.000 0.840 88 Q CB -0.713 28.095 28.738 0.116 0.000 0.898 88 Q HN 0.304 nan 8.270 nan 0.000 0.424 89 A N 1.020 123.870 122.820 0.050 0.000 1.908 89 A HA -0.197 4.123 4.320 0.000 0.000 0.218 89 A C 2.065 179.650 177.584 0.000 0.000 1.181 89 A CA 1.337 53.380 52.037 0.011 0.000 0.627 89 A CB -0.660 18.330 19.000 -0.017 0.000 0.818 89 A HN 0.297 nan 8.150 nan 0.000 0.445 90 I N -0.705 119.862 120.570 -0.005 0.000 2.226 90 I HA -0.240 3.930 4.170 0.000 0.000 0.245 90 I C 2.530 178.668 176.117 0.035 0.000 1.100 90 I CA 1.693 62.993 61.300 0.002 0.000 1.374 90 I CB -0.246 37.759 38.000 0.007 0.000 1.057 90 I HN 0.498 nan 8.210 nan 0.000 0.413 91 E N 0.803 121.043 120.200 0.067 0.000 2.031 91 E HA -0.202 4.148 4.350 0.000 0.000 0.193 91 E C 2.370 178.981 176.600 0.018 0.000 0.994 91 E CA 1.626 58.057 56.400 0.052 0.000 0.800 91 E CB 0.085 29.824 29.700 0.065 0.000 0.752 91 E HN 0.248 nan 8.360 nan 0.000 0.447 92 V N 1.190 121.112 119.914 0.014 0.000 2.370 92 V HA -0.321 3.799 4.120 0.000 0.000 0.252 92 V C 2.339 178.423 176.094 -0.017 0.000 1.068 92 V CA 2.033 64.331 62.300 -0.003 0.000 1.061 92 V CB -0.707 31.121 31.823 0.009 0.000 0.656 92 V HN 0.433 nan 8.190 nan 0.000 0.455 93 A N -1.514 121.297 122.820 -0.014 0.000 2.021 93 A HA -0.125 4.195 4.320 0.000 0.000 0.216 93 A C 2.128 179.695 177.584 -0.029 0.000 1.163 93 A CA 0.984 53.004 52.037 -0.029 0.000 0.676 93 A CB -0.283 18.700 19.000 -0.027 0.000 0.818 93 A HN 0.573 nan 8.150 nan 0.000 0.453 94 Q N -0.395 119.396 119.800 -0.015 0.000 2.124 94 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 94 Q C 1.931 177.919 176.000 -0.020 0.000 0.977 94 Q CA 1.303 57.099 55.803 -0.012 0.000 0.850 94 Q CB -0.310 28.430 28.738 0.004 0.000 0.901 94 Q HN 0.639 nan 8.270 nan 0.000 0.429 95 A N 0.082 122.886 122.820 -0.026 0.000 2.261 95 A HA 0.270 4.590 4.320 0.000 0.000 0.208 95 A C 1.255 178.807 177.584 -0.054 0.000 1.223 95 A CA 0.620 52.635 52.037 -0.037 0.000 0.833 95 A CB -0.731 18.244 19.000 -0.041 0.000 0.830 95 A HN 0.440 nan 8.150 nan 0.000 0.483 96 G N -0.114 108.648 108.800 -0.062 0.000 2.249 96 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 96 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 96 G C 0.107 174.915 174.900 -0.152 0.000 1.036 96 G CA 0.429 45.474 45.100 -0.092 0.000 0.824 96 G HN 0.610 nan 8.290 nan 0.000 0.504 97 R N -0.480 119.935 120.500 -0.143 0.000 2.828 97 R HA 0.570 4.910 4.340 0.000 0.000 0.264 97 R C 0.148 176.339 176.300 -0.183 0.000 1.022 97 R CA -0.970 55.010 56.100 -0.200 0.000 1.021 97 R CB 0.659 30.904 30.300 -0.090 0.000 1.163 97 R HN 0.360 nan 8.270 nan 0.000 0.494 98 H N -0.200 118.903 119.070 0.054 0.000 2.597 98 H HA 0.312 4.868 4.556 0.000 0.000 0.370 98 H C -0.166 175.245 175.328 0.139 0.000 1.281 98 H CA -0.236 55.872 56.048 0.100 0.000 1.422 98 H CB 1.021 30.904 29.762 0.201 0.000 1.524 98 H HN 0.063 nan 8.280 nan 0.000 0.607 99 V N 2.052 122.151 119.914 0.307 0.000 2.531 99 V HA 0.141 4.261 4.120 0.000 0.000 0.301 99 V C -0.261 176.055 176.094 0.370 0.000 1.034 99 V CA -0.764 61.679 62.300 0.238 0.000 0.865 99 V CB 2.011 33.896 31.823 0.104 0.000 0.995 99 V HN 0.418 nan 8.190 nan 0.000 0.424 100 V N 3.647 123.748 119.914 0.312 0.000 2.311 100 V HA 0.399 4.519 4.120 0.000 0.000 0.275 100 V C 0.387 176.523 176.094 0.069 0.000 1.022 100 V CA -0.183 62.275 62.300 0.263 0.000 0.830 100 V CB 1.447 33.364 31.823 0.157 0.000 1.012 100 V HN 0.846 nan 8.190 nan 0.000 0.452 101 S N 3.964 119.678 115.700 0.023 0.000 2.499 101 S HA 0.376 4.846 4.470 0.000 0.000 0.279 101 S C 0.075 174.561 174.600 -0.190 0.000 1.219 101 S CA -0.572 57.530 58.200 -0.164 0.000 1.062 101 S CB 0.807 63.926 63.200 -0.135 0.000 0.978 101 S HN 0.725 nan 8.310 nan 0.000 0.489 102 E N 2.179 122.179 120.200 -0.334 0.000 2.410 102 E HA 0.158 4.508 4.350 0.000 0.000 0.255 102 E C -0.036 176.553 176.600 -0.018 0.000 1.194 102 E CA -0.191 56.140 56.400 -0.116 0.000 0.955 102 E CB 0.542 30.231 29.700 -0.019 0.000 0.988 102 E HN 0.676 nan 8.360 nan 0.000 0.461 103 K N 0.993 121.448 120.400 0.092 0.000 2.098 103 K HA 0.391 4.711 4.320 0.000 0.000 0.257 103 K C -2.452 174.294 176.600 0.242 0.000 0.999 103 K CA -1.486 54.873 56.287 0.120 0.000 0.924 103 K CB -0.223 32.264 32.500 -0.021 0.000 1.028 103 K HN 0.078 nan 8.250 nan 0.000 0.466 104 P HA 0.033 nan 4.420 nan 0.000 0.274 104 P C 0.490 177.938 177.300 0.246 0.000 1.246 104 P CA -0.526 62.663 63.100 0.150 0.000 0.795 104 P CB 0.697 32.472 31.700 0.125 0.000 1.006 105 M N -0.203 119.503 119.600 0.175 0.000 2.296 105 M HA 0.167 4.647 4.480 0.000 0.000 0.265 105 M C 0.426 176.839 176.300 0.189 0.000 1.064 105 M CA 1.425 56.842 55.300 0.195 0.000 1.109 105 M CB -0.223 32.425 32.600 0.080 0.000 1.396 105 M HN 0.274 nan 8.290 nan 0.000 0.430 106 A N 0.094 122.983 122.820 0.114 0.000 2.610 106 A HA 0.548 4.868 4.320 0.000 0.000 0.291 106 A C 0.421 178.056 177.584 0.085 0.000 1.086 106 A CA -0.122 51.946 52.037 0.052 0.000 0.677 106 A CB 0.671 19.661 19.000 -0.016 0.000 1.278 106 A HN 0.359 nan 8.150 nan 0.000 0.414 107 T N -1.879 112.730 114.554 0.091 0.000 3.022 107 T HA 0.332 4.682 4.350 0.000 0.000 0.250 107 T C 0.602 175.398 174.700 0.159 0.000 1.060 107 T CA 0.348 62.538 62.100 0.151 0.000 1.013 107 T CB -0.111 68.867 68.868 0.184 0.000 0.982 107 T HN 0.583 nan 8.240 nan 0.000 0.508 108 R N -0.307 120.264 120.500 0.119 0.000 2.686 108 R HA 0.376 4.716 4.340 0.000 0.000 0.286 108 R C 0.352 176.742 176.300 0.150 0.000 0.969 108 R CA -0.933 55.247 56.100 0.135 0.000 0.898 108 R CB 1.420 31.780 30.300 0.099 0.000 1.183 108 R HN 0.249 nan 8.270 nan 0.000 0.456 109 W N 3.512 124.803 121.300 -0.016 0.000 2.321 109 W HA -0.231 4.429 4.660 0.000 0.000 0.306 109 W C 0.345 176.838 176.519 -0.043 0.000 1.217 109 W CA 1.859 59.184 57.345 -0.033 0.000 1.257 109 W CB 0.379 29.817 29.460 -0.037 0.000 1.145 109 W HN 0.710 nan 8.180 nan 0.000 0.509 110 E N 0.012 120.102 120.200 -0.182 0.000 2.274 110 E HA -0.181 4.169 4.350 0.000 0.000 0.194 110 E C 1.530 177.949 176.600 -0.302 0.000 0.996 110 E CA 1.213 57.420 56.400 -0.321 0.000 0.840 110 E CB -0.190 29.441 29.700 -0.115 0.000 0.772 110 E HN 0.188 nan 8.360 nan 0.000 0.491 111 D N 0.190 120.446 120.400 -0.240 0.000 2.123 111 D HA -0.087 4.553 4.640 0.000 0.000 0.200 111 D C 2.004 178.079 176.300 -0.375 0.000 0.976 111 D CA 1.173 54.949 54.000 -0.375 0.000 0.831 111 D CB -0.593 40.019 40.800 -0.313 0.000 0.974 111 D HN 0.246 nan 8.370 nan 0.000 0.469 112 G N 1.092 109.718 108.800 -0.290 0.000 2.446 112 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 112 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 112 G C 1.611 176.290 174.900 -0.369 0.000 1.168 112 G CA 0.772 45.711 45.100 -0.270 0.000 0.771 112 G HN 0.247 nan 8.290 nan 0.000 0.551 113 K N -0.196 119.871 120.400 -0.555 0.000 2.032 113 K HA -0.068 4.252 4.320 0.000 0.000 0.209 113 K C 2.629 179.035 176.600 -0.323 0.000 1.048 113 K CA 1.053 57.038 56.287 -0.503 0.000 0.927 113 K CB -0.207 31.913 32.500 -0.634 0.000 0.712 113 K HN 0.126 nan 8.250 nan 0.000 0.441 114 R N 0.758 121.069 120.500 -0.316 0.000 2.096 114 R HA -0.143 4.197 4.340 0.000 0.000 0.240 114 R C 2.347 178.502 176.300 -0.241 0.000 1.139 114 R CA 1.823 57.767 56.100 -0.261 0.000 0.952 114 R CB -0.166 29.948 30.300 -0.309 0.000 0.854 114 R HN 0.195 nan 8.270 nan 0.000 0.436 115 M N -0.604 118.833 119.600 -0.271 0.000 2.080 115 M HA -0.198 4.282 4.480 0.000 0.000 0.260 115 M C 2.279 178.491 176.300 -0.147 0.000 1.068 115 M CA 1.555 56.733 55.300 -0.204 0.000 1.109 115 M CB -0.195 32.301 32.600 -0.175 0.000 1.342 115 M HN 0.017 nan 8.290 nan 0.000 0.405 116 V N 0.448 120.269 119.914 -0.155 0.000 2.295 116 V HA -0.284 3.836 4.120 0.000 0.000 0.246 116 V C 2.356 178.385 176.094 -0.108 0.000 1.049 116 V CA 1.923 64.150 62.300 -0.122 0.000 1.024 116 V CB -0.716 31.030 31.823 -0.128 0.000 0.648 116 V HN 0.474 nan 8.190 nan 0.000 0.447 117 K N 0.141 120.468 120.400 -0.121 0.000 2.147 117 K HA -0.165 4.155 4.320 0.000 0.000 0.205 117 K C 2.062 178.616 176.600 -0.078 0.000 1.049 117 K CA 1.561 57.791 56.287 -0.095 0.000 0.936 117 K CB -0.228 32.211 32.500 -0.102 0.000 0.722 117 K HN 0.445 nan 8.250 nan 0.000 0.446 118 A N 0.429 123.198 122.820 -0.085 0.000 1.970 118 A HA -0.084 4.236 4.320 0.000 0.000 0.216 118 A C 2.313 179.865 177.584 -0.054 0.000 1.170 118 A CA 1.155 53.154 52.037 -0.062 0.000 0.645 118 A CB -0.657 18.308 19.000 -0.059 0.000 0.816 118 A HN 0.526 nan 8.150 nan 0.000 0.447 119 C N -0.377 118.886 119.300 -0.062 0.000 2.440 119 C HA -0.075 4.385 4.460 0.000 0.000 0.278 119 C C 2.315 177.276 174.990 -0.049 0.000 1.295 119 C CA 0.847 59.834 59.018 -0.052 0.000 1.738 119 C CB -1.099 26.605 27.740 -0.059 0.000 1.987 119 C HN 0.576 nan 8.230 nan 0.000 0.492 120 D N 0.876 121.243 120.400 -0.055 0.000 2.106 120 D HA -0.142 4.499 4.640 0.000 0.000 0.191 120 D C 2.067 178.345 176.300 -0.037 0.000 0.997 120 D CA 1.437 55.409 54.000 -0.047 0.000 0.834 120 D CB -0.447 40.324 40.800 -0.049 0.000 0.956 120 D HN 0.583 nan 8.370 nan 0.000 0.448 121 E N -0.205 119.973 120.200 -0.038 0.000 2.268 121 E HA -0.024 4.326 4.350 0.000 0.000 0.195 121 E C 1.716 178.300 176.600 -0.028 0.000 0.995 121 E CA 0.785 57.166 56.400 -0.030 0.000 0.836 121 E CB 0.071 29.753 29.700 -0.029 0.000 0.763 121 E HN 0.191 nan 8.360 nan 0.000 0.491 122 A N -0.048 122.754 122.820 -0.031 0.000 2.195 122 A HA 0.286 4.606 4.320 0.000 0.000 0.210 122 A C 1.724 179.290 177.584 -0.031 0.000 1.165 122 A CA 0.671 52.689 52.037 -0.032 0.000 0.806 122 A CB -0.129 18.849 19.000 -0.037 0.000 0.847 122 A HN 0.289 nan 8.150 nan 0.000 0.482 123 G N -1.023 107.763 108.800 -0.023 0.000 2.160 123 G HA2 -0.182 3.778 3.960 0.000 0.000 0.251 123 G HA3 -0.182 3.778 3.960 0.000 0.000 0.251 123 G C 0.118 175.025 174.900 0.011 0.000 1.008 123 G CA 0.331 45.425 45.100 -0.010 0.000 0.724 123 G HN 0.782 nan 8.290 nan 0.000 0.514 124 V N -0.144 119.774 119.914 0.007 0.000 2.713 124 V HA 0.665 4.785 4.120 0.000 0.000 0.307 124 V C 1.046 177.215 176.094 0.124 0.000 1.052 124 V CA -1.193 61.152 62.300 0.076 0.000 0.967 124 V CB 1.658 33.467 31.823 -0.023 0.000 1.019 124 V HN 0.331 nan 8.190 nan 0.000 0.459 125 R N 2.106 122.789 120.500 0.304 0.000 2.590 125 R HA 0.386 4.726 4.340 0.000 0.000 0.274 125 R C -0.715 175.439 176.300 -0.244 0.000 1.061 125 R CA -0.203 55.769 56.100 -0.214 0.000 1.081 125 R CB 0.133 30.066 30.300 -0.612 0.000 0.984 125 R HN 0.500 nan 8.270 nan 0.000 0.448 126 L N 4.664 125.655 121.223 -0.387 0.000 2.343 126 L HA 0.524 4.864 4.340 0.000 0.000 0.278 126 L C -1.532 175.107 176.870 -0.385 0.000 0.996 126 L CA -0.181 54.507 54.840 -0.253 0.000 0.831 126 L CB 0.647 42.630 42.059 -0.126 0.000 1.232 126 L HN 0.451 nan 8.230 nan 0.000 0.413 127 F N 4.278 124.249 119.950 0.035 0.000 2.458 127 F HA 0.719 5.246 4.527 0.000 0.000 0.330 127 F C 0.038 175.862 175.800 0.039 0.000 1.082 127 F CA -0.928 57.103 58.000 0.052 0.000 0.995 127 F CB 1.903 40.956 39.000 0.088 0.000 1.170 127 F HN 0.106 nan 8.300 nan 0.000 0.478 128 V N 2.824 122.875 119.914 0.229 0.000 2.495 128 V HA 0.293 4.413 4.120 0.000 0.000 0.298 128 V C -0.361 175.734 176.094 0.002 0.000 1.031 128 V CA -1.065 61.288 62.300 0.089 0.000 0.871 128 V CB 1.759 33.610 31.823 0.046 0.000 0.988 128 V HN 0.513 nan 8.190 nan 0.000 0.432 129 V N 5.166 124.975 119.914 -0.175 0.000 2.377 129 V HA 0.142 4.262 4.120 0.000 0.000 0.254 129 V C 0.509 176.387 176.094 -0.360 0.000 1.060 129 V CA 0.123 62.098 62.300 -0.541 0.000 1.068 129 V CB -0.335 31.221 31.823 -0.446 0.000 1.113 129 V HN 0.799 nan 8.190 nan 0.000 0.484 130 K N 4.342 124.536 120.400 -0.344 0.000 2.533 130 K HA 0.206 4.526 4.320 0.000 0.000 0.207 130 K C 1.328 177.818 176.600 -0.184 0.000 1.052 130 K CA -0.332 55.871 56.287 -0.139 0.000 1.030 130 K CB 0.853 33.292 32.500 -0.100 0.000 1.522 130 K HN 0.657 nan 8.250 nan 0.000 0.543 131 Q N 0.557 120.176 119.800 -0.300 0.000 2.230 131 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 131 Q C 0.572 176.444 176.000 -0.213 0.000 0.963 131 Q CA 1.483 57.117 55.803 -0.281 0.000 0.866 131 Q CB 0.018 28.463 28.738 -0.488 0.000 0.931 131 Q HN 0.279 nan 8.270 nan 0.000 0.452 132 N N 1.619 120.156 118.700 -0.272 0.000 2.244 132 N HA -0.055 4.685 4.740 0.000 0.000 0.183 132 N C 1.525 176.920 175.510 -0.192 0.000 1.016 132 N CA 0.864 53.766 53.050 -0.247 0.000 0.866 132 N CB -0.198 38.088 38.487 -0.335 0.000 0.980 132 N HN 0.332 nan 8.380 nan 0.000 0.430 133 R N 0.045 120.345 120.500 -0.333 0.000 2.316 133 R HA -0.001 4.339 4.340 0.000 0.000 0.232 133 R C 1.320 177.509 176.300 -0.185 0.000 1.137 133 R CA 0.681 56.421 56.100 -0.601 0.000 1.012 133 R CB 0.027 29.667 30.300 -1.100 0.000 0.859 133 R HN 0.153 nan 8.270 nan 0.000 0.474 134 R N 0.341 120.783 120.500 -0.096 0.000 2.290 134 R HA 0.092 4.432 4.340 0.000 0.000 0.197 134 R C -0.071 176.245 176.300 0.028 0.000 0.913 134 R CA -0.067 56.031 56.100 -0.004 0.000 1.040 134 R CB -0.016 30.281 30.300 -0.004 0.000 0.992 134 R HN 0.186 nan 8.270 nan 0.000 0.500 135 N N 0.949 119.658 118.700 0.016 0.000 2.283 135 N HA -0.104 4.636 4.740 0.000 0.000 0.236 135 N C 0.972 176.525 175.510 0.071 0.000 1.252 135 N CA 0.588 53.660 53.050 0.037 0.000 0.856 135 N CB 0.481 38.988 38.487 0.032 0.000 1.099 135 N HN 0.031 nan 8.380 nan 0.000 0.444 136 A N 1.386 124.236 122.820 0.051 0.000 1.832 136 A HA -0.176 4.144 4.320 0.000 0.000 0.214 136 A C 2.213 179.828 177.584 0.053 0.000 1.200 136 A CA 2.316 54.379 52.037 0.043 0.000 0.610 136 A CB -1.580 17.429 19.000 0.015 0.000 0.842 136 A HN 0.845 nan 8.150 nan 0.000 0.444 137 T N -0.404 114.178 114.554 0.046 0.000 2.594 137 T HA -0.283 4.067 4.350 0.000 0.000 0.266 137 T C 1.786 176.563 174.700 0.129 0.000 1.070 137 T CA 2.134 64.273 62.100 0.065 0.000 1.166 137 T CB -1.010 67.905 68.868 0.078 0.000 0.862 137 T HN 0.277 nan 8.240 nan 0.000 0.436 138 L N 0.658 121.975 121.223 0.156 0.000 2.131 138 L HA -0.092 4.248 4.340 0.000 0.000 0.210 138 L C 3.390 180.409 176.870 0.247 0.000 1.092 138 L CA 1.350 56.326 54.840 0.226 0.000 0.759 138 L CB -0.616 41.620 42.059 0.295 0.000 0.903 138 L HN 0.360 nan 8.230 nan 0.000 0.435 139 Q N -0.137 119.800 119.800 0.227 0.000 2.167 139 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 139 Q C 2.386 178.468 176.000 0.136 0.000 0.970 139 Q CA 1.194 57.122 55.803 0.207 0.000 0.855 139 Q CB -0.084 28.757 28.738 0.172 0.000 0.911 139 Q HN 0.556 nan 8.270 nan 0.000 0.438 140 L N -0.205 121.096 121.223 0.130 0.000 1.976 140 L HA -0.201 4.139 4.340 0.000 0.000 0.209 140 L C 2.476 179.536 176.870 0.316 0.000 1.071 140 L CA 1.065 56.005 54.840 0.167 0.000 0.746 140 L CB -0.804 41.282 42.059 0.045 0.000 0.890 140 L HN 0.029 nan 8.230 nan 0.000 0.432 141 V N 0.219 120.338 119.914 0.342 0.000 2.282 141 V HA -0.340 3.780 4.120 0.000 0.000 0.249 141 V C 2.552 178.718 176.094 0.121 0.000 1.057 141 V CA 2.274 64.764 62.300 0.316 0.000 1.032 141 V CB -0.669 31.298 31.823 0.240 0.000 0.645 141 V HN 0.423 nan 8.190 nan 0.000 0.447 142 K N 0.748 121.132 120.400 -0.027 0.000 2.057 142 K HA -0.164 4.156 4.320 0.000 0.000 0.207 142 K C 2.043 178.591 176.600 -0.086 0.000 1.049 142 K CA 1.634 57.793 56.287 -0.213 0.000 0.931 142 K CB -0.340 31.910 32.500 -0.417 0.000 0.714 142 K HN 0.438 nan 8.250 nan 0.000 0.440 143 K N -0.171 120.235 120.400 0.009 0.000 2.057 143 K HA -0.048 4.272 4.320 0.000 0.000 0.207 143 K C 2.162 178.772 176.600 0.015 0.000 1.049 143 K CA 1.284 57.585 56.287 0.023 0.000 0.931 143 K CB -0.273 32.260 32.500 0.054 0.000 0.714 143 K HN 0.243 nan 8.250 nan 0.000 0.440 144 A N 1.341 124.186 122.820 0.042 0.000 1.933 144 A HA -0.134 4.186 4.320 0.000 0.000 0.218 144 A C 2.109 179.729 177.584 0.060 0.000 1.175 144 A CA 1.257 53.262 52.037 -0.053 0.000 0.628 144 A CB -0.563 18.347 19.000 -0.151 0.000 0.814 144 A HN 0.173 nan 8.150 nan 0.000 0.444 145 I N -0.690 119.964 120.570 0.141 0.000 2.202 145 I HA -0.231 3.939 4.170 0.000 0.000 0.242 145 I C 2.442 178.550 176.117 -0.014 0.000 1.091 145 I CA 1.503 62.852 61.300 0.081 0.000 1.368 145 I CB -0.432 37.506 38.000 -0.103 0.000 1.058 145 I HN 0.372 nan 8.210 nan 0.000 0.410 146 E N 0.474 120.648 120.200 -0.043 0.000 2.160 146 E HA -0.255 4.095 4.350 0.000 0.000 0.195 146 E C 1.774 178.362 176.600 -0.020 0.000 0.991 146 E CA 0.924 57.300 56.400 -0.039 0.000 0.810 146 E CB -0.032 29.647 29.700 -0.035 0.000 0.742 146 E HN 0.546 nan 8.360 nan 0.000 0.466 147 Q N -0.671 119.116 119.800 -0.021 0.000 2.373 147 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 147 Q C 0.755 176.733 176.000 -0.037 0.000 0.942 147 Q CA 0.299 56.091 55.803 -0.018 0.000 0.953 147 Q CB 0.659 29.387 28.738 -0.017 0.000 1.022 147 Q HN 0.366 nan 8.270 nan 0.000 0.502 148 G N 1.670 110.450 108.800 -0.034 0.000 2.203 148 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 148 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 148 G C 0.750 175.611 174.900 -0.064 0.000 1.012 148 G CA 0.615 45.692 45.100 -0.038 0.000 0.749 148 G HN 0.418 nan 8.290 nan 0.000 0.512 149 R N -1.138 119.292 120.500 -0.117 0.000 2.189 149 R HA 0.107 4.447 4.340 0.000 0.000 0.218 149 R C 1.816 178.019 176.300 -0.162 0.000 1.074 149 R CA 1.222 57.172 56.100 -0.249 0.000 0.991 149 R CB -0.212 29.738 30.300 -0.584 0.000 0.883 149 R HN 0.477 nan 8.270 nan 0.000 0.457 150 F N 0.833 120.727 119.950 -0.093 0.000 2.710 150 F HA 0.127 4.654 4.527 0.000 0.000 0.298 150 F C 1.855 177.505 175.800 -0.249 0.000 1.137 150 F CA 0.732 58.621 58.000 -0.184 0.000 1.444 150 F CB -0.183 38.660 39.000 -0.262 0.000 1.111 150 F HN 0.187 nan 8.300 nan 0.000 0.580 151 G N 0.542 109.309 108.800 -0.055 0.000 2.575 151 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 151 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 151 G C -0.165 174.620 174.900 -0.193 0.000 1.264 151 G CA -0.271 44.760 45.100 -0.115 0.000 0.935 151 G HN 0.378 nan 8.290 nan 0.000 0.568 152 R N 0.366 120.713 120.500 -0.254 0.000 2.502 152 R HA 0.277 4.617 4.340 0.000 0.000 0.292 152 R C 0.957 176.903 176.300 -0.590 0.000 0.998 152 R CA 0.188 56.085 56.100 -0.339 0.000 1.056 152 R CB -0.285 29.914 30.300 -0.168 0.000 0.939 152 R HN 0.442 nan 8.270 nan 0.000 0.411 153 I N 6.662 126.918 120.570 -0.525 0.000 2.496 153 I HA 0.010 4.180 4.170 0.000 0.000 0.285 153 I C 0.152 176.110 176.117 -0.266 0.000 1.080 153 I CA -0.077 60.911 61.300 -0.519 0.000 1.404 153 I CB 0.579 38.221 38.000 -0.597 0.000 1.403 153 I HN 0.740 nan 8.210 nan 0.000 0.539 154 Y N 4.226 124.439 120.300 -0.145 0.000 2.576 154 Y HA 0.283 4.833 4.550 0.000 0.000 0.282 154 Y C 0.577 176.449 175.900 -0.046 0.000 1.139 154 Y CA -0.314 57.747 58.100 -0.065 0.000 1.265 154 Y CB 0.109 38.542 38.460 -0.045 0.000 1.376 154 Y HN 0.504 nan 8.280 nan 0.000 0.511 155 M N 0.190 119.838 119.600 0.078 0.000 2.326 155 M HA 0.669 5.149 4.480 0.000 0.000 0.292 155 M C -2.245 174.037 176.300 -0.029 0.000 1.081 155 M CA -0.862 54.472 55.300 0.057 0.000 0.919 155 M CB 1.919 34.567 32.600 0.080 0.000 1.634 155 M HN -0.192 nan 8.290 nan 0.000 0.451 156 V N 3.748 123.670 119.914 0.014 0.000 2.569 156 V HA 0.697 4.817 4.120 0.000 0.000 0.301 156 V C -0.633 175.529 176.094 0.114 0.000 1.044 156 V CA -0.456 61.833 62.300 -0.019 0.000 0.874 156 V CB 2.151 33.874 31.823 -0.167 0.000 1.002 156 V HN 0.895 nan 8.190 nan 0.000 0.424 157 T N 4.238 118.837 114.554 0.075 0.000 2.824 157 T HA 0.697 5.047 4.350 0.000 0.000 0.282 157 T C -0.888 173.846 174.700 0.057 0.000 0.993 157 T CA -0.322 61.829 62.100 0.086 0.000 0.967 157 T CB 1.722 70.625 68.868 0.060 0.000 0.960 157 T HN 0.358 nan 8.240 nan 0.000 0.441 158 V N 5.044 124.987 119.914 0.048 0.000 2.531 158 V HA 0.560 4.680 4.120 0.000 0.000 0.301 158 V C -0.740 175.260 176.094 -0.157 0.000 1.034 158 V CA -1.030 61.270 62.300 0.000 0.000 0.865 158 V CB 2.022 33.899 31.823 0.090 0.000 0.995 158 V HN 0.763 nan 8.190 nan 0.000 0.424 159 N N 2.953 121.439 118.700 -0.356 0.000 2.314 159 N HA 0.625 5.365 4.740 0.000 0.000 0.294 159 N C -0.995 173.981 175.510 -0.890 0.000 1.029 159 N CA -0.376 52.187 53.050 -0.812 0.000 0.845 159 N CB 2.462 40.186 38.487 -1.272 0.000 1.321 159 N HN 0.360 nan 8.380 nan 0.000 0.481 160 V N 3.328 122.704 119.914 -0.897 0.000 2.327 160 V HA 0.370 4.490 4.120 0.000 0.000 0.272 160 V C -1.045 174.748 176.094 -0.500 0.000 1.019 160 V CA -0.564 61.139 62.300 -0.994 0.000 0.814 160 V CB -0.139 30.944 31.823 -1.233 0.000 1.040 160 V HN 0.420 nan 8.190 nan 0.000 0.440 161 F N 3.727 123.471 119.950 -0.343 0.000 2.309 161 F HA 0.602 5.129 4.527 0.000 0.000 0.366 161 F C -0.173 175.731 175.800 0.174 0.000 1.104 161 F CA -1.395 56.556 58.000 -0.082 0.000 1.179 161 F CB 0.458 39.450 39.000 -0.013 0.000 1.437 161 F HN 0.373 nan 8.300 nan 0.000 0.528 162 W N 0.457 121.800 121.300 0.071 0.000 3.207 162 W HA 0.686 5.346 4.660 0.000 0.000 0.326 162 W C -0.585 175.918 176.519 -0.026 0.000 1.190 162 W CA -1.280 56.058 57.345 -0.012 0.000 1.011 162 W CB 1.103 30.523 29.460 -0.066 0.000 1.511 162 W HN -0.059 nan 8.180 nan 0.000 0.606 163 T N 2.792 117.446 114.554 0.166 0.000 2.991 163 T HA 0.564 4.914 4.350 0.000 0.000 0.303 163 T C -0.796 173.867 174.700 -0.063 0.000 1.015 163 T CA -0.868 61.255 62.100 0.037 0.000 1.007 163 T CB 1.896 70.752 68.868 -0.020 0.000 1.034 163 T HN 0.087 nan 8.240 nan 0.000 0.446 164 R N 3.098 123.574 120.500 -0.040 0.000 2.605 164 R HA 0.359 4.699 4.340 0.000 0.000 0.291 164 R C -3.055 173.278 176.300 0.055 0.000 1.226 164 R CA -1.524 54.470 56.100 -0.177 0.000 0.981 164 R CB 2.230 32.310 30.300 -0.366 0.000 1.215 164 R HN 0.427 nan 8.270 nan 0.000 0.428 165 P HA 0.121 nan 4.420 nan 0.000 0.278 165 P C 0.375 177.820 177.300 0.241 0.000 1.266 165 P CA -0.378 62.801 63.100 0.132 0.000 0.807 165 P CB 1.073 32.818 31.700 0.076 0.000 1.094 166 Q N 0.471 120.405 119.800 0.223 0.000 2.248 166 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 166 Q C 1.674 177.812 176.000 0.230 0.000 0.984 166 Q CA 1.982 57.943 55.803 0.263 0.000 0.875 166 Q CB -0.477 28.337 28.738 0.127 0.000 0.910 166 Q HN 0.389 nan 8.270 nan 0.000 0.433 167 E N -0.851 119.435 120.200 0.143 0.000 2.106 167 E HA -0.221 4.130 4.350 0.000 0.000 0.192 167 E C 1.836 178.466 176.600 0.050 0.000 0.984 167 E CA 1.135 57.583 56.400 0.080 0.000 0.806 167 E CB -0.999 28.733 29.700 0.053 0.000 0.750 167 E HN 0.634 nan 8.360 nan 0.000 0.458 168 Y N 1.141 121.386 120.300 -0.093 0.000 2.193 168 Y HA -0.300 4.250 4.550 0.000 0.000 0.285 168 Y C 1.689 177.397 175.900 -0.320 0.000 1.166 168 Y CA 1.683 59.642 58.100 -0.236 0.000 1.181 168 Y CB -0.322 37.928 38.460 -0.349 0.000 0.976 168 Y HN -0.078 nan 8.280 nan 0.000 0.520 169 Y N -0.199 120.094 120.300 -0.011 0.000 2.475 169 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 169 Y C 1.851 177.636 175.900 -0.192 0.000 1.121 169 Y CA 1.020 59.034 58.100 -0.143 0.000 1.257 169 Y CB -0.192 38.256 38.460 -0.020 0.000 1.026 169 Y HN 0.139 nan 8.280 nan 0.000 0.555 170 D N -0.339 120.062 120.400 0.000 0.000 2.317 170 D HA -0.013 4.627 4.640 0.000 0.000 0.211 170 D C 2.147 178.399 176.300 -0.081 0.000 0.966 170 D CA 0.839 54.824 54.000 -0.025 0.000 0.876 170 D CB -0.225 40.582 40.800 0.012 0.000 0.927 170 D HN 0.287 nan 8.370 nan 0.000 0.519 171 A N 0.275 123.003 122.820 -0.153 0.000 2.024 171 A HA 0.227 4.547 4.320 0.000 0.000 0.220 171 A C 1.140 178.660 177.584 -0.106 0.000 1.164 171 A CA 1.522 53.477 52.037 -0.137 0.000 0.643 171 A CB 0.004 18.894 19.000 -0.183 0.000 0.806 171 A HN 0.246 nan 8.150 nan 0.000 0.451 172 A N -2.774 119.951 122.820 -0.158 0.000 2.589 172 A HA 0.641 4.961 4.320 0.000 0.000 0.296 172 A C 0.470 177.988 177.584 -0.110 0.000 1.062 172 A CA -0.394 51.603 52.037 -0.066 0.000 0.686 172 A CB 0.521 19.579 19.000 0.096 0.000 1.282 172 A HN 0.144 nan 8.150 nan 0.000 0.404 173 R N 0.861 121.364 120.500 0.006 0.000 2.152 173 R HA -0.127 4.213 4.340 0.000 0.000 0.232 173 R C 1.832 178.190 176.300 0.097 0.000 1.117 173 R CA 2.387 58.510 56.100 0.038 0.000 0.981 173 R CB -0.134 30.202 30.300 0.061 0.000 0.870 173 R HN 0.910 nan 8.270 nan 0.000 0.451 174 W N 1.700 122.988 121.300 -0.019 0.000 2.392 174 W HA -0.086 4.574 4.660 0.000 0.000 0.279 174 W C -0.229 176.388 176.519 0.162 0.000 1.225 174 W CA 0.175 57.544 57.345 0.040 0.000 1.233 174 W CB -0.339 29.048 29.460 -0.122 0.000 1.122 174 W HN -0.117 nan 8.180 nan 0.000 0.561 175 R N 0.814 120.988 120.500 -0.544 0.000 2.438 175 R HA 0.290 4.630 4.340 0.000 0.000 0.287 175 R C 1.287 177.498 176.300 -0.149 0.000 1.077 175 R CA 0.782 56.456 56.100 -0.710 0.000 1.034 175 R CB 0.612 30.398 30.300 -0.856 0.000 0.993 175 R HN 0.283 nan 8.270 nan 0.000 0.459 176 G N 2.086 110.874 108.800 -0.021 0.000 2.225 176 G HA2 -0.319 3.642 3.960 0.000 0.000 0.254 176 G HA3 -0.319 3.642 3.960 0.000 0.000 0.254 176 G C 0.017 174.833 174.900 -0.139 0.000 0.988 176 G CA 0.020 45.115 45.100 -0.008 0.000 0.625 176 G HN 0.492 nan 8.290 nan 0.000 0.527 177 K N -0.539 119.859 120.400 -0.003 0.000 2.218 177 K HA 0.375 4.695 4.320 0.000 0.000 0.276 177 K C 1.025 177.650 176.600 0.040 0.000 1.022 177 K CA -0.696 55.599 56.287 0.013 0.000 0.946 177 K CB 0.642 33.295 32.500 0.255 0.000 1.000 177 K HN 0.280 nan 8.250 nan 0.000 0.468 178 W N 1.247 122.572 121.300 0.041 0.000 2.355 178 W HA -0.206 4.454 4.660 0.000 0.000 0.309 178 W C 2.113 178.613 176.519 -0.033 0.000 1.206 178 W CA 0.936 58.287 57.345 0.010 0.000 1.284 178 W CB 0.082 29.518 29.460 -0.040 0.000 1.145 178 W HN 0.767 nan 8.180 nan 0.000 0.502 179 E N -0.756 119.467 120.200 0.038 0.000 2.077 179 E HA -0.221 4.129 4.350 0.000 0.000 0.193 179 E C 1.640 178.043 176.600 -0.328 0.000 0.989 179 E CA 1.830 58.009 56.400 -0.368 0.000 0.800 179 E CB -0.400 28.740 29.700 -0.932 0.000 0.746 179 E HN 0.406 nan 8.360 nan 0.000 0.452 180 W N -1.059 120.401 121.300 0.266 0.000 2.808 180 W HA 0.195 4.855 4.660 0.000 0.000 0.266 180 W C 1.765 178.524 176.519 0.400 0.000 1.247 180 W CA -0.148 57.375 57.345 0.297 0.000 1.440 180 W CB 0.591 30.281 29.460 0.383 0.000 1.040 180 W HN 0.076 nan 8.180 nan 0.000 0.606 181 D N -2.012 118.711 120.400 0.539 0.000 2.559 181 D HA 0.207 4.847 4.640 0.000 0.000 0.296 181 D C 1.338 177.852 176.300 0.355 0.000 1.118 181 D CA 1.807 56.102 54.000 0.491 0.000 0.967 181 D CB 0.155 41.140 40.800 0.309 0.000 1.607 181 D HN -0.018 nan 8.370 nan 0.000 0.493 182 G N -0.268 108.711 108.800 0.299 0.000 2.698 182 G HA2 0.141 4.101 3.960 0.000 0.000 0.233 182 G HA3 0.141 4.101 3.960 0.000 0.000 0.233 182 G C 0.525 175.542 174.900 0.195 0.000 1.352 182 G CA -0.091 45.213 45.100 0.340 0.000 0.879 182 G HN 0.673 nan 8.290 nan 0.000 0.567 183 G N -2.369 106.603 108.800 0.287 0.000 3.039 183 G HA2 0.749 4.709 3.960 0.000 0.000 0.159 183 G HA3 0.749 4.709 3.960 0.000 0.000 0.159 183 G C 1.498 176.572 174.900 0.288 0.000 1.284 183 G CA 1.226 46.443 45.100 0.195 0.000 0.996 183 G HN 1.972 nan 8.290 nan 0.000 0.592 184 A N -1.010 121.951 122.820 0.234 0.000 1.978 184 A HA 0.074 4.394 4.320 0.000 0.000 0.220 184 A C 2.083 179.697 177.584 0.050 0.000 1.170 184 A CA 1.600 53.711 52.037 0.124 0.000 0.636 184 A CB -0.573 18.439 19.000 0.020 0.000 0.810 184 A HN 0.408 nan 8.150 nan 0.000 0.448 185 F N -1.272 118.810 119.950 0.219 0.000 2.128 185 F HA -0.008 4.519 4.527 0.000 0.000 0.295 185 F C 2.466 178.322 175.800 0.094 0.000 1.100 185 F CA 1.746 59.829 58.000 0.139 0.000 1.260 185 F CB -0.233 38.841 39.000 0.124 0.000 1.009 185 F HN 0.226 nan 8.300 nan 0.000 0.476 186 M N -0.624 119.193 119.600 0.361 0.000 2.388 186 M HA -0.090 4.390 4.480 0.000 0.000 0.265 186 M C 1.910 178.342 176.300 0.222 0.000 1.088 186 M CA 1.126 56.565 55.300 0.231 0.000 1.134 186 M CB -0.071 32.722 32.600 0.321 0.000 1.384 186 M HN 0.069 nan 8.290 nan 0.000 0.447 187 N N -0.178 118.675 118.700 0.255 0.000 2.358 187 N HA -0.073 4.667 4.740 0.000 0.000 0.209 187 N C 1.467 177.110 175.510 0.220 0.000 1.033 187 N CA 1.374 54.573 53.050 0.249 0.000 1.021 187 N CB -0.318 38.336 38.487 0.277 0.000 1.244 187 N HN 0.208 nan 8.380 nan 0.000 0.523 188 Q N 0.308 120.240 119.800 0.220 0.000 2.124 188 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 188 Q C 1.103 177.221 176.000 0.196 0.000 0.977 188 Q CA 1.866 57.825 55.803 0.259 0.000 0.850 188 Q CB -0.210 28.657 28.738 0.215 0.000 0.901 188 Q HN 0.538 nan 8.270 nan 0.000 0.429 189 A N -0.502 122.339 122.820 0.036 0.000 2.470 189 A HA 0.169 4.489 4.320 0.000 0.000 0.251 189 A C 1.693 179.357 177.584 0.133 0.000 1.245 189 A CA 0.405 52.411 52.037 -0.052 0.000 0.932 189 A CB -0.123 18.667 19.000 -0.350 0.000 1.037 189 A HN 0.298 nan 8.150 nan 0.000 0.522 190 S N -0.273 115.492 115.700 0.109 0.000 2.419 190 S HA -0.216 4.254 4.470 0.000 0.000 0.233 190 S C 1.624 176.230 174.600 0.010 0.000 1.016 190 S CA 1.340 59.567 58.200 0.046 0.000 0.974 190 S CB -0.815 62.371 63.200 -0.023 0.000 0.786 190 S HN 0.665 nan 8.310 nan 0.000 0.492 191 H N -0.213 118.932 119.070 0.126 0.000 2.491 191 H HA 0.053 4.609 4.556 0.000 0.000 0.290 191 H C 1.323 176.582 175.328 -0.116 0.000 1.050 191 H CA 1.505 57.548 56.048 -0.009 0.000 1.309 191 H CB -0.215 29.516 29.762 -0.052 0.000 1.392 191 H HN 0.611 nan 8.280 nan 0.000 0.554 192 Y N -0.557 119.806 120.300 0.105 0.000 2.343 192 Y HA -0.073 4.477 4.550 0.000 0.000 0.294 192 Y C 2.696 178.645 175.900 0.083 0.000 1.122 192 Y CA 0.219 58.354 58.100 0.058 0.000 1.173 192 Y CB -0.245 38.171 38.460 -0.074 0.000 1.077 192 Y HN -0.152 nan 8.280 nan 0.000 0.542 193 V N 0.729 120.778 119.914 0.224 0.000 2.278 193 V HA -0.388 3.732 4.120 0.000 0.000 0.251 193 V C 1.958 178.142 176.094 0.150 0.000 1.062 193 V CA 2.421 64.827 62.300 0.177 0.000 1.038 193 V CB -0.683 31.230 31.823 0.150 0.000 0.646 193 V HN 0.423 nan 8.190 nan 0.000 0.447 194 D N -0.087 120.390 120.400 0.129 0.000 2.158 194 D HA -0.194 4.446 4.640 0.000 0.000 0.197 194 D C 1.879 178.320 176.300 0.236 0.000 0.995 194 D CA 1.417 55.499 54.000 0.136 0.000 0.846 194 D CB -0.230 40.615 40.800 0.076 0.000 0.941 194 D HN 0.479 nan 8.370 nan 0.000 0.456 195 L N -0.291 121.080 121.223 0.248 0.000 2.275 195 L HA -0.089 4.251 4.340 0.000 0.000 0.215 195 L C 2.354 179.404 176.870 0.300 0.000 1.119 195 L CA 0.380 55.415 54.840 0.326 0.000 0.790 195 L CB -0.348 41.854 42.059 0.239 0.000 0.919 195 L HN 0.179 nan 8.230 nan 0.000 0.443 196 L N -0.470 120.932 121.223 0.298 0.000 2.109 196 L HA -0.174 4.166 4.340 0.000 0.000 0.207 196 L C 2.118 179.267 176.870 0.465 0.000 1.086 196 L CA 1.376 56.472 54.840 0.426 0.000 0.760 196 L CB -0.471 41.788 42.059 0.333 0.000 0.910 196 L HN 0.249 nan 8.230 nan 0.000 0.437 197 D N -0.821 119.761 120.400 0.303 0.000 2.149 197 D HA -0.219 4.421 4.640 0.000 0.000 0.206 197 D C 2.024 178.495 176.300 0.285 0.000 0.967 197 D CA 0.567 54.732 54.000 0.275 0.000 0.848 197 D CB -0.115 40.792 40.800 0.178 0.000 0.998 197 D HN 0.268 nan 8.370 nan 0.000 0.474 198 W N 0.879 122.249 121.300 0.116 0.000 2.358 198 W HA -0.032 4.628 4.660 0.000 0.000 0.303 198 W C 1.571 178.135 176.519 0.076 0.000 1.208 198 W CA 1.340 58.738 57.345 0.088 0.000 1.274 198 W CB -0.313 29.191 29.460 0.074 0.000 1.138 198 W HN 0.042 nan 8.180 nan 0.000 0.515 199 L N -0.899 120.244 121.223 -0.133 0.000 2.084 199 L HA -0.108 4.232 4.340 0.000 0.000 0.202 199 L C 2.133 178.858 176.870 -0.241 0.000 1.074 199 L CA 0.938 55.555 54.840 -0.371 0.000 0.757 199 L CB -1.054 40.870 42.059 -0.224 0.000 0.918 199 L HN -0.207 nan 8.230 nan 0.000 0.444 200 V N -1.089 118.759 119.914 -0.111 0.000 2.825 200 V HA 0.320 4.440 4.120 0.000 0.000 0.246 200 V C 0.891 176.942 176.094 -0.072 0.000 1.068 200 V CA 0.865 63.014 62.300 -0.252 0.000 1.088 200 V CB 0.170 31.648 31.823 -0.576 0.000 0.733 200 V HN 0.625 nan 8.190 nan 0.000 0.468 201 G N -0.017 108.879 108.800 0.160 0.000 2.334 201 G HA2 0.060 4.020 3.960 0.000 0.000 0.315 201 G HA3 0.060 4.020 3.960 0.000 0.000 0.315 201 G C -3.359 171.742 174.900 0.334 0.000 1.284 201 G CA -0.790 44.435 45.100 0.208 0.000 0.985 201 G HN 0.014 nan 8.290 nan 0.000 0.504 202 P HA 0.451 nan 4.420 nan 0.000 0.276 202 P C 0.145 177.467 177.300 0.037 0.000 1.230 202 P CA -0.308 62.858 63.100 0.111 0.000 0.776 202 P CB 1.265 32.996 31.700 0.052 0.000 0.888 203 V N 3.550 123.369 119.914 -0.158 0.000 2.583 203 V HA 0.018 4.138 4.120 0.000 0.000 0.287 203 V C 1.822 177.766 176.094 -0.250 0.000 1.051 203 V CA 0.286 62.336 62.300 -0.416 0.000 1.010 203 V CB 0.830 32.332 31.823 -0.534 0.000 0.988 203 V HN 0.693 nan 8.190 nan 0.000 0.478 204 E N 2.833 122.893 120.200 -0.234 0.000 2.042 204 E HA -0.014 4.336 4.350 0.000 0.000 0.189 204 E C 0.639 177.140 176.600 -0.164 0.000 0.974 204 E CA 1.193 57.503 56.400 -0.150 0.000 0.806 204 E CB 0.541 30.184 29.700 -0.095 0.000 0.769 204 E HN 0.855 nan 8.360 nan 0.000 0.451 205 S N -0.846 114.736 115.700 -0.197 0.000 2.587 205 S HA 0.497 4.967 4.470 0.000 0.000 0.269 205 S C -0.631 173.848 174.600 -0.201 0.000 1.154 205 S CA -0.491 57.602 58.200 -0.178 0.000 0.824 205 S CB 1.658 64.788 63.200 -0.117 0.000 1.118 205 S HN 0.175 nan 8.310 nan 0.000 0.462 206 V N -1.106 118.697 119.914 -0.185 0.000 3.102 206 V HA 0.894 5.014 4.120 0.000 0.000 0.312 206 V C -1.528 174.504 176.094 -0.103 0.000 1.135 206 V CA -0.967 61.234 62.300 -0.165 0.000 1.022 206 V CB 1.549 33.237 31.823 -0.224 0.000 1.056 206 V HN 1.180 nan 8.190 nan 0.000 0.436 207 Y N 1.106 121.301 120.300 -0.175 0.000 2.406 207 Y HA 0.851 5.401 4.550 0.000 0.000 0.340 207 Y C -0.199 175.573 175.900 -0.212 0.000 0.975 207 Y CA 0.027 58.009 58.100 -0.197 0.000 1.056 207 Y CB 1.749 40.096 38.460 -0.188 0.000 1.210 207 Y HN 1.247 nan 8.280 nan 0.000 0.448 208 A N 4.640 127.102 122.820 -0.598 0.000 2.454 208 A HA 0.765 5.085 4.320 0.000 0.000 0.302 208 A C -2.347 175.044 177.584 -0.322 0.000 1.079 208 A CA -0.567 51.304 52.037 -0.277 0.000 0.731 208 A CB 0.968 19.790 19.000 -0.298 0.000 1.299 208 A HN 0.711 nan 8.150 nan 0.000 0.413 209 Y N 0.273 120.613 120.300 0.067 0.000 2.446 209 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 209 Y C 0.913 176.868 175.900 0.093 0.000 1.055 209 Y CA 0.140 58.288 58.100 0.080 0.000 1.101 209 Y CB 2.591 41.132 38.460 0.135 0.000 1.221 209 Y HN 0.880 nan 8.280 nan 0.000 0.460 210 T N -0.619 114.085 114.554 0.250 0.000 2.843 210 T HA 0.964 5.314 4.350 0.000 0.000 0.302 210 T C -1.134 173.668 174.700 0.171 0.000 1.232 210 T CA -0.677 61.560 62.100 0.229 0.000 1.009 210 T CB 1.900 70.899 68.868 0.219 0.000 1.254 210 T HN 1.177 nan 8.240 nan 0.000 0.504 211 A N 0.508 123.413 122.820 0.142 0.000 2.597 211 A HA 0.682 5.002 4.320 0.000 0.000 0.292 211 A C -0.536 177.080 177.584 0.054 0.000 1.057 211 A CA -0.928 51.163 52.037 0.091 0.000 0.674 211 A CB 1.008 20.052 19.000 0.073 0.000 1.278 211 A HN 0.921 nan 8.150 nan 0.000 0.416 212 T N 2.618 117.182 114.554 0.017 0.000 3.151 212 T HA 0.362 4.712 4.350 0.000 0.000 0.332 212 T C 1.059 175.745 174.700 -0.024 0.000 1.245 212 T CA -0.027 62.053 62.100 -0.033 0.000 1.019 212 T CB -0.491 68.336 68.868 -0.069 0.000 1.109 212 T HN 0.452 nan 8.240 nan 0.000 0.621 213 L N 0.892 122.106 121.223 -0.015 0.000 2.418 213 L HA 0.227 4.567 4.340 0.000 0.000 0.218 213 L C 2.095 178.952 176.870 -0.022 0.000 1.125 213 L CA 0.529 55.362 54.840 -0.012 0.000 0.835 213 L CB -0.123 41.934 42.059 -0.003 0.000 0.953 213 L HN 0.681 nan 8.230 nan 0.000 0.454 214 A N -2.042 120.757 122.820 -0.036 0.000 1.704 214 A HA 0.219 4.539 4.320 0.000 0.000 0.205 214 A C 0.651 178.198 177.584 -0.061 0.000 1.837 214 A CA -0.397 51.619 52.037 -0.035 0.000 1.364 214 A CB 0.385 19.376 19.000 -0.014 0.000 1.377 214 A HN -0.028 nan 8.150 nan 0.000 0.390 215 R N 1.031 121.468 120.500 -0.106 0.000 2.694 215 R HA 0.241 4.581 4.340 0.000 0.000 0.268 215 R C -0.375 175.816 176.300 -0.183 0.000 1.061 215 R CA -0.085 55.912 56.100 -0.171 0.000 1.133 215 R CB -0.047 30.020 30.300 -0.387 0.000 1.020 215 R HN 0.313 nan 8.270 nan 0.000 0.475 216 R N 2.919 123.327 120.500 -0.152 0.000 2.408 216 R HA 0.291 4.631 4.340 0.000 0.000 0.308 216 R C 0.023 176.213 176.300 -0.183 0.000 1.210 216 R CA 0.031 56.056 56.100 -0.125 0.000 1.115 216 R CB -0.245 30.016 30.300 -0.065 0.000 1.127 216 R HN 0.532 nan 8.270 nan 0.000 0.523 217 I N -2.447 117.978 120.570 -0.242 0.000 3.279 217 I HA 0.356 4.526 4.170 0.000 0.000 0.315 217 I C 0.228 176.177 176.117 -0.280 0.000 1.225 217 I CA -1.040 60.090 61.300 -0.282 0.000 0.947 217 I CB 2.113 39.826 38.000 -0.479 0.000 1.293 217 I HN 0.165 nan 8.210 nan 0.000 0.468 218 E N 1.198 121.186 120.200 -0.353 0.000 2.060 218 E HA 0.180 4.530 4.350 0.000 0.000 0.189 218 E C 1.100 177.196 176.600 -0.840 0.000 0.974 218 E CA 0.846 56.967 56.400 -0.466 0.000 0.808 218 E CB 0.180 29.566 29.700 -0.522 0.000 0.768 218 E HN 0.702 nan 8.360 nan 0.000 0.453 219 A N 1.985 124.114 122.820 -1.152 0.000 2.260 219 A HA 0.090 4.410 4.320 0.000 0.000 0.278 219 A C 0.284 177.540 177.584 -0.546 0.000 1.269 219 A CA -0.428 50.771 52.037 -1.396 0.000 0.824 219 A CB 0.126 18.508 19.000 -1.030 0.000 1.238 219 A HN 0.136 nan 8.150 nan 0.000 0.507 220 E N -0.173 119.849 120.200 -0.298 0.000 2.266 220 E HA 0.199 4.549 4.350 0.000 0.000 0.277 220 E C -1.041 175.559 176.600 0.000 0.000 1.018 220 E CA 0.042 56.415 56.400 -0.045 0.000 0.840 220 E CB 1.303 31.075 29.700 0.120 0.000 1.082 220 E HN 0.596 nan 8.360 nan 0.000 0.395 221 D N 1.416 121.815 120.400 -0.001 0.000 2.417 221 D HA 0.088 4.728 4.640 0.000 0.000 0.207 221 D C -0.327 176.007 176.300 0.057 0.000 1.075 221 D CA 0.038 54.050 54.000 0.020 0.000 0.851 221 D CB 0.428 41.203 40.800 -0.041 0.000 0.976 221 D HN 0.320 nan 8.370 nan 0.000 0.505 222 T N -1.034 113.572 114.554 0.087 0.000 2.916 222 T HA 0.749 5.099 4.350 0.000 0.000 0.305 222 T C -0.340 174.490 174.700 0.217 0.000 1.119 222 T CA -0.457 61.707 62.100 0.107 0.000 1.008 222 T CB 2.134 71.045 68.868 0.071 0.000 1.129 222 T HN 0.295 nan 8.240 nan 0.000 0.480 223 G N 0.156 109.128 108.800 0.287 0.000 2.523 223 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 223 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 223 G C -2.221 172.964 174.900 0.475 0.000 1.450 223 G CA -0.507 44.870 45.100 0.463 0.000 0.790 223 G HN 0.746 nan 8.290 nan 0.000 0.496 224 V N -0.238 119.940 119.914 0.440 0.000 2.760 224 V HA 0.826 4.946 4.120 0.000 0.000 0.309 224 V C -0.034 176.233 176.094 0.289 0.000 1.077 224 V CA -0.336 62.197 62.300 0.388 0.000 0.910 224 V CB 1.749 33.758 31.823 0.309 0.000 1.008 224 V HN 1.636 nan 8.190 nan 0.000 0.424 225 A N 3.124 126.081 122.820 0.229 0.000 2.330 225 A HA 0.936 5.256 4.320 0.000 0.000 0.313 225 A C -0.007 177.630 177.584 0.089 0.000 1.124 225 A CA -0.215 51.863 52.037 0.068 0.000 0.774 225 A CB 1.400 20.351 19.000 -0.083 0.000 1.198 225 A HN 1.412 nan 8.150 nan 0.000 0.465 226 A N 2.157 125.029 122.820 0.087 0.000 2.340 226 A HA 0.721 5.041 4.320 0.000 0.000 0.268 226 A C -0.443 177.130 177.584 -0.019 0.000 1.100 226 A CA -0.095 51.982 52.037 0.065 0.000 0.803 226 A CB 0.020 19.070 19.000 0.083 0.000 1.043 226 A HN 0.924 nan 8.150 nan 0.000 0.488 227 L N 1.201 122.389 121.223 -0.059 0.000 2.422 227 L HA 0.683 5.023 4.340 0.000 0.000 0.264 227 L C -0.029 176.747 176.870 -0.156 0.000 0.984 227 L CA -0.521 54.181 54.840 -0.229 0.000 0.819 227 L CB 2.215 43.971 42.059 -0.506 0.000 1.330 227 L HN 0.834 nan 8.230 nan 0.000 0.410 228 R N 1.536 121.910 120.500 -0.211 0.000 2.480 228 R HA 0.443 4.783 4.340 0.000 0.000 0.306 228 R C -1.446 174.760 176.300 -0.157 0.000 0.958 228 R CA -0.407 55.656 56.100 -0.062 0.000 0.861 228 R CB 1.451 31.740 30.300 -0.018 0.000 1.171 228 R HN 0.546 nan 8.270 nan 0.000 0.445 229 W N 4.337 125.563 121.300 -0.123 0.000 2.359 229 W HA 0.250 4.910 4.660 0.000 0.000 0.344 229 W C 1.029 177.390 176.519 -0.263 0.000 1.170 229 W CA -0.523 56.660 57.345 -0.270 0.000 1.296 229 W CB 1.132 30.277 29.460 -0.526 0.000 1.197 229 W HN 0.637 nan 8.180 nan 0.000 0.618 230 R N 0.224 120.689 120.500 -0.058 0.000 2.105 230 R HA -0.217 4.123 4.340 0.000 0.000 0.239 230 R C 1.556 177.867 176.300 0.018 0.000 1.135 230 R CA 1.933 58.016 56.100 -0.027 0.000 0.967 230 R CB -0.521 29.772 30.300 -0.011 0.000 0.861 230 R HN 0.535 nan 8.270 nan 0.000 0.442 231 H N -1.196 117.956 119.070 0.137 0.000 2.556 231 H HA 0.231 4.787 4.556 0.000 0.000 0.268 231 H C 1.165 176.546 175.328 0.089 0.000 0.996 231 H CA 0.371 56.468 56.048 0.082 0.000 1.157 231 H CB -0.098 29.684 29.762 0.032 0.000 1.355 231 H HN 0.376 nan 8.280 nan 0.000 0.597 232 G N -1.049 107.897 108.800 0.244 0.000 2.176 232 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 232 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 232 G C 0.634 175.699 174.900 0.275 0.000 0.986 232 G CA 0.066 45.301 45.100 0.226 0.000 0.643 232 G HN 0.913 nan 8.290 nan 0.000 0.522 233 A N -0.260 122.789 122.820 0.383 0.000 2.296 233 A HA 0.893 5.213 4.320 0.000 0.000 0.264 233 A C 0.325 178.167 177.584 0.430 0.000 1.097 233 A CA 0.599 52.820 52.037 0.306 0.000 0.811 233 A CB 0.522 19.600 19.000 0.130 0.000 1.072 233 A HN 0.689 nan 8.150 nan 0.000 0.495 234 M N -0.818 119.001 119.600 0.364 0.000 2.593 234 M HA 0.634 5.114 4.480 0.000 0.000 0.290 234 M C 0.116 176.668 176.300 0.419 0.000 1.244 234 M CA 0.021 55.548 55.300 0.378 0.000 0.857 234 M CB 2.876 35.594 32.600 0.195 0.000 1.738 234 M HN 1.100 nan 8.290 nan 0.000 0.461 235 G N 0.195 109.226 108.800 0.385 0.000 2.428 235 G HA2 0.647 4.607 3.960 0.000 0.000 0.305 235 G HA3 0.647 4.607 3.960 0.000 0.000 0.305 235 G C -1.927 173.096 174.900 0.205 0.000 1.260 235 G CA -0.304 44.977 45.100 0.302 0.000 0.853 235 G HN 0.883 nan 8.290 nan 0.000 0.480 236 S N -1.519 114.292 115.700 0.185 0.000 2.618 236 S HA 0.810 5.280 4.470 0.000 0.000 0.277 236 S C -1.147 173.545 174.600 0.154 0.000 1.138 236 S CA -0.738 57.550 58.200 0.148 0.000 0.844 236 S CB 2.087 65.373 63.200 0.142 0.000 1.127 236 S HN 1.442 nan 8.310 nan 0.000 0.474 237 I N 1.507 122.177 120.570 0.167 0.000 2.478 237 I HA 0.474 4.644 4.170 0.000 0.000 0.287 237 I C -1.749 174.490 176.117 0.203 0.000 1.042 237 I CA -0.713 60.687 61.300 0.166 0.000 1.067 237 I CB 1.341 39.468 38.000 0.212 0.000 1.233 237 I HN 0.738 nan 8.210 nan 0.000 0.431 238 N N 7.338 126.095 118.700 0.094 0.000 2.372 238 N HA 0.495 5.235 4.740 0.000 0.000 0.285 238 N C -1.390 174.154 175.510 0.057 0.000 1.008 238 N CA -0.473 52.678 53.050 0.169 0.000 0.880 238 N CB 2.823 41.476 38.487 0.276 0.000 1.239 238 N HN 0.241 nan 8.380 nan 0.000 0.484 239 V N 1.060 120.986 119.914 0.020 0.000 2.569 239 V HA 0.468 4.588 4.120 0.000 0.000 0.301 239 V C -0.120 175.950 176.094 -0.040 0.000 1.044 239 V CA -0.470 61.709 62.300 -0.201 0.000 0.874 239 V CB 1.917 33.284 31.823 -0.759 0.000 1.002 239 V HN 0.700 nan 8.190 nan 0.000 0.424 240 T N 5.062 119.642 114.554 0.043 0.000 2.903 240 T HA 0.565 4.915 4.350 0.000 0.000 0.299 240 T C -0.032 174.705 174.700 0.061 0.000 1.093 240 T CA -0.545 61.576 62.100 0.035 0.000 1.002 240 T CB 1.564 70.444 68.868 0.020 0.000 1.127 240 T HN 0.483 nan 8.240 nan 0.000 0.488 241 M N 4.374 124.021 119.600 0.078 0.000 2.576 241 M HA 0.322 4.802 4.480 0.000 0.000 0.322 241 M C 0.247 176.609 176.300 0.105 0.000 1.184 241 M CA 0.211 55.585 55.300 0.123 0.000 0.967 241 M CB -0.216 32.471 32.600 0.143 0.000 1.372 241 M HN 0.485 nan 8.290 nan 0.000 0.509 242 L N 0.205 121.474 121.223 0.076 0.000 2.818 242 L HA 0.191 4.531 4.340 0.000 0.000 0.243 242 L C 0.198 177.110 176.870 0.070 0.000 1.185 242 L CA -0.035 54.844 54.840 0.066 0.000 0.988 242 L CB -0.118 41.965 42.059 0.040 0.000 1.292 242 L HN 0.093 nan 8.230 nan 0.000 0.519 243 T N 0.317 114.915 114.554 0.074 0.000 2.817 243 T HA -0.019 4.331 4.350 0.000 0.000 0.295 243 T C -0.365 174.383 174.700 0.079 0.000 0.958 243 T CA 0.189 62.328 62.100 0.065 0.000 1.157 243 T CB 0.196 69.119 68.868 0.092 0.000 0.898 243 T HN 0.045 nan 8.240 nan 0.000 0.536 244 Y N 7.141 127.438 120.300 -0.005 0.000 2.359 244 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 244 Y C -1.432 174.472 175.900 0.005 0.000 1.058 244 Y CA -2.217 55.882 58.100 -0.001 0.000 1.244 244 Y CB 1.065 39.519 38.460 -0.010 0.000 1.187 244 Y HN 0.438 nan 8.280 nan 0.000 0.510 245 P HA 0.088 nan 4.420 nan 0.000 0.275 245 P C -1.436 175.702 177.300 -0.270 0.000 1.310 245 P CA 0.373 63.057 63.100 -0.694 0.000 0.904 245 P CB 0.755 31.971 31.700 -0.806 0.000 1.381 246 Q N -1.587 118.098 119.800 -0.191 0.000 2.804 246 Q HA 0.292 4.632 4.340 0.000 0.000 0.302 246 Q C -1.319 174.646 176.000 -0.059 0.000 0.885 246 Q CA -1.025 54.707 55.803 -0.118 0.000 0.759 246 Q CB -0.266 28.395 28.738 -0.129 0.000 1.465 246 Q HN -0.316 nan 8.270 nan 0.000 0.432 247 N N 0.604 119.260 118.700 -0.073 0.000 2.292 247 N HA -0.017 4.723 4.740 0.000 0.000 0.258 247 N C 0.018 175.580 175.510 0.087 0.000 1.261 247 N CA 0.262 53.319 53.050 0.011 0.000 0.845 247 N CB 0.595 38.922 38.487 -0.266 0.000 1.064 247 N HN 0.654 nan 8.380 nan 0.000 0.471 248 L N 1.355 122.705 121.223 0.212 0.000 2.467 248 L HA 0.360 4.700 4.340 0.000 0.000 0.213 248 L C 0.298 177.300 176.870 0.219 0.000 1.053 248 L CA 1.037 55.986 54.840 0.181 0.000 0.847 248 L CB 0.247 42.419 42.059 0.188 0.000 1.075 248 L HN 0.677 nan 8.230 nan 0.000 0.479 249 E N -1.551 118.824 120.200 0.293 0.000 2.380 249 E HA 0.518 4.868 4.350 0.000 0.000 0.281 249 E C -1.487 175.163 176.600 0.084 0.000 0.999 249 E CA -0.361 56.142 56.400 0.173 0.000 0.800 249 E CB 1.630 31.381 29.700 0.085 0.000 1.228 249 E HN 0.061 nan 8.360 nan 0.000 0.436 250 G N 1.644 110.481 108.800 0.063 0.000 2.704 250 G HA2 0.502 4.462 3.960 0.000 0.000 0.279 250 G HA3 0.502 4.462 3.960 0.000 0.000 0.279 250 G C -1.186 173.764 174.900 0.083 0.000 1.510 250 G CA -0.067 44.972 45.100 -0.102 0.000 1.144 250 G HN 0.453 nan 8.290 nan 0.000 0.564 251 S N 1.258 116.944 115.700 -0.023 0.000 2.588 251 S HA 0.824 5.294 4.470 0.000 0.000 0.275 251 S C -1.093 173.550 174.600 0.071 0.000 1.130 251 S CA -0.887 57.348 58.200 0.057 0.000 0.855 251 S CB 2.313 65.509 63.200 -0.008 0.000 1.116 251 S HN 0.948 nan 8.310 nan 0.000 0.472 252 I N 1.468 122.097 120.570 0.098 0.000 2.534 252 I HA 0.540 4.710 4.170 0.000 0.000 0.288 252 I C -1.300 174.852 176.117 0.058 0.000 1.077 252 I CA -0.127 61.223 61.300 0.083 0.000 1.051 252 I CB 2.076 40.144 38.000 0.112 0.000 1.234 252 I HN 0.818 nan 8.210 nan 0.000 0.425 253 T N 7.943 122.516 114.554 0.031 0.000 2.823 253 T HA 0.620 4.970 4.350 0.000 0.000 0.279 253 T C -0.415 174.263 174.700 -0.037 0.000 0.998 253 T CA -0.303 61.806 62.100 0.015 0.000 0.994 253 T CB 1.244 70.124 68.868 0.019 0.000 0.960 253 T HN 0.328 nan 8.240 nan 0.000 0.448 254 I N 3.788 124.312 120.570 -0.075 0.000 2.466 254 I HA 0.440 4.610 4.170 0.000 0.000 0.289 254 I C -1.008 175.022 176.117 -0.146 0.000 1.026 254 I CA -0.787 60.384 61.300 -0.216 0.000 1.078 254 I CB 1.710 39.439 38.000 -0.452 0.000 1.249 254 I HN 0.322 nan 8.210 nan 0.000 0.429 255 L N 6.025 127.164 121.223 -0.141 0.000 2.372 255 L HA 0.770 5.110 4.340 0.000 0.000 0.274 255 L C 0.187 176.986 176.870 -0.117 0.000 0.988 255 L CA -0.386 54.419 54.840 -0.059 0.000 0.833 255 L CB 1.780 43.845 42.059 0.010 0.000 1.236 255 L HN 0.682 nan 8.230 nan 0.000 0.410 256 G N 0.598 109.314 108.800 -0.139 0.000 3.042 256 G HA2 0.284 4.244 3.960 0.000 0.000 0.278 256 G HA3 0.284 4.244 3.960 0.000 0.000 0.278 256 G C 0.258 174.878 174.900 -0.467 0.000 1.371 256 G CA -0.293 44.545 45.100 -0.436 0.000 1.009 256 G HN 0.666 nan 8.290 nan 0.000 0.523 257 E N -0.456 119.336 120.200 -0.680 0.000 2.085 257 E HA -0.162 4.188 4.350 0.000 0.000 0.194 257 E C 1.106 177.634 176.600 -0.120 0.000 0.994 257 E CA 1.585 57.825 56.400 -0.267 0.000 0.801 257 E CB -0.050 29.529 29.700 -0.201 0.000 0.743 257 E HN 0.489 nan 8.360 nan 0.000 0.453 258 K N -1.347 118.951 120.400 -0.170 0.000 2.860 258 K HA 0.407 4.727 4.320 0.000 0.000 0.204 258 K C -0.292 176.123 176.600 -0.309 0.000 1.127 258 K CA -0.084 56.104 56.287 -0.164 0.000 1.050 258 K CB 1.430 33.868 32.500 -0.104 0.000 0.745 258 K HN 0.093 nan 8.250 nan 0.000 0.459 259 G N 0.252 108.794 108.800 -0.430 0.000 2.703 259 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 259 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 259 G C -1.589 172.944 174.900 -0.611 0.000 1.451 259 G CA -0.433 44.068 45.100 -0.997 0.000 0.869 259 G HN -0.049 nan 8.290 nan 0.000 0.516 260 T N 0.224 114.305 114.554 -0.789 0.000 2.991 260 T HA 0.601 4.951 4.350 0.000 0.000 0.303 260 T C -1.041 173.444 174.700 -0.359 0.000 1.015 260 T CA -0.403 61.489 62.100 -0.345 0.000 1.007 260 T CB 1.829 70.562 68.868 -0.226 0.000 1.034 260 T HN 0.638 nan 8.240 nan 0.000 0.446 261 V N 3.594 123.457 119.914 -0.085 0.000 2.569 261 V HA 0.565 4.685 4.120 0.000 0.000 0.301 261 V C -0.334 175.814 176.094 0.090 0.000 1.044 261 V CA -0.833 61.484 62.300 0.029 0.000 0.874 261 V CB 1.993 33.910 31.823 0.156 0.000 1.002 261 V HN 0.715 nan 8.190 nan 0.000 0.424 262 R N 3.587 124.160 120.500 0.121 0.000 2.393 262 R HA 0.744 5.084 4.340 0.000 0.000 0.315 262 R C -1.640 174.753 176.300 0.155 0.000 0.952 262 R CA -0.406 55.760 56.100 0.111 0.000 0.842 262 R CB 1.926 32.275 30.300 0.081 0.000 1.163 262 R HN 0.520 nan 8.270 nan 0.000 0.450 263 V N 4.840 124.844 119.914 0.151 0.000 2.293 263 V HA 0.447 4.567 4.120 0.000 0.000 0.275 263 V C 0.707 176.879 176.094 0.130 0.000 1.021 263 V CA -0.446 61.949 62.300 0.159 0.000 0.815 263 V CB 1.036 32.965 31.823 0.177 0.000 1.025 263 V HN 0.981 nan 8.190 nan 0.000 0.448 264 G N 2.552 111.421 108.800 0.115 0.000 2.736 264 G HA2 0.872 4.832 3.960 0.000 0.000 0.229 264 G HA3 0.872 4.832 3.960 0.000 0.000 0.229 264 G C 0.251 175.219 174.900 0.113 0.000 1.380 264 G CA -0.069 45.092 45.100 0.103 0.000 1.040 264 G HN 1.398 nan 8.290 nan 0.000 0.568 265 G N -2.445 106.417 108.800 0.104 0.000 2.428 265 G HA2 0.135 4.095 3.960 0.000 0.000 0.202 265 G HA3 0.135 4.095 3.960 0.000 0.000 0.202 265 G C 0.766 175.750 174.900 0.140 0.000 1.247 265 G CA 0.832 45.997 45.100 0.109 0.000 1.020 265 G HN 1.851 nan 8.290 nan 0.000 0.529 266 V N -3.107 116.898 119.914 0.152 0.000 3.650 266 V HA 0.678 4.798 4.120 0.000 0.000 0.271 266 V C 1.292 177.597 176.094 0.351 0.000 1.281 266 V CA 1.633 64.062 62.300 0.215 0.000 1.120 266 V CB 0.276 32.160 31.823 0.102 0.000 0.856 266 V HN 2.514 nan 8.190 nan 0.000 0.443 267 A N 0.429 123.430 122.820 0.301 0.000 3.455 267 A HA 0.576 4.896 4.320 0.000 0.000 0.225 267 A C 0.478 178.236 177.584 0.291 0.000 1.052 267 A CA 0.249 52.528 52.037 0.403 0.000 1.005 267 A CB 0.120 19.304 19.000 0.307 0.000 1.318 267 A HN 1.521 nan 8.150 nan 0.000 0.639 268 V N -0.620 119.467 119.914 0.287 0.000 5.257 268 V HA -0.327 3.793 4.120 0.000 0.000 0.265 268 V C 0.710 176.886 176.094 0.137 0.000 0.646 268 V CA 1.837 64.255 62.300 0.198 0.000 0.650 268 V CB -2.748 29.175 31.823 0.165 0.000 0.424 268 V HN 1.110 nan 8.190 nan 0.000 0.862 269 N N -0.176 118.600 118.700 0.127 0.000 2.205 269 N HA 0.102 4.842 4.740 0.000 0.000 0.201 269 N C 0.643 176.195 175.510 0.070 0.000 1.128 269 N CA 0.162 53.265 53.050 0.088 0.000 0.867 269 N CB 0.825 39.360 38.487 0.080 0.000 0.996 269 N HN 0.813 nan 8.380 nan 0.000 0.503 270 R N 1.262 121.812 120.500 0.082 0.000 2.575 270 R HA 0.371 4.711 4.340 0.000 0.000 0.292 270 R C -0.724 175.627 176.300 0.084 0.000 1.246 270 R CA -0.492 55.649 56.100 0.069 0.000 0.973 270 R CB 0.967 31.308 30.300 0.068 0.000 1.187 270 R HN 0.030 nan 8.270 nan 0.000 0.478 271 I N 4.740 125.354 120.570 0.073 0.000 2.792 271 I HA -0.086 4.084 4.170 0.000 0.000 0.284 271 I C 0.129 176.316 176.117 0.117 0.000 1.166 271 I CA 0.458 61.826 61.300 0.114 0.000 1.375 271 I CB 0.436 38.475 38.000 0.065 0.000 1.421 271 I HN 0.584 nan 8.210 nan 0.000 0.544 272 D N 3.956 124.438 120.400 0.135 0.000 2.338 272 D HA 0.057 4.697 4.640 0.000 0.000 0.208 272 D C 0.356 176.736 176.300 0.132 0.000 0.997 272 D CA 0.865 54.932 54.000 0.113 0.000 0.880 272 D CB 0.392 41.248 40.800 0.092 0.000 0.980 272 D HN 0.470 nan 8.370 nan 0.000 0.509 273 E N -0.437 119.870 120.200 0.178 0.000 2.278 273 E HA 0.252 4.602 4.350 0.000 0.000 0.272 273 E C -1.803 174.949 176.600 0.253 0.000 0.890 273 E CA -0.638 55.857 56.400 0.157 0.000 0.770 273 E CB 1.503 31.248 29.700 0.076 0.000 1.212 273 E HN -0.032 nan 8.360 nan 0.000 0.415 274 W N 6.960 128.273 121.300 0.021 0.000 2.258 274 W HA 0.348 5.008 4.660 0.000 0.000 0.287 274 W C -1.402 175.145 176.519 0.047 0.000 1.024 274 W CA -0.468 56.926 57.345 0.083 0.000 1.377 274 W CB 0.643 30.189 29.460 0.143 0.000 1.351 274 W HN 0.452 nan 8.180 nan 0.000 0.334 275 K N 4.020 124.230 120.400 -0.316 0.000 2.397 275 K HA 0.714 5.034 4.320 0.000 0.000 0.253 275 K C -1.217 174.927 176.600 -0.761 0.000 0.932 275 K CA -0.632 55.480 56.287 -0.291 0.000 0.795 275 K CB 2.349 34.727 32.500 -0.204 0.000 1.159 275 K HN 0.010 nan 8.250 nan 0.000 0.424 276 F N -0.217 119.556 119.950 -0.294 0.000 2.613 276 F HA 0.420 4.947 4.527 0.000 0.000 0.314 276 F C 0.911 176.598 175.800 -0.188 0.000 1.075 276 F CA -1.002 56.798 58.000 -0.334 0.000 0.945 276 F CB 1.978 40.709 39.000 -0.448 0.000 1.310 276 F HN 0.639 nan 8.300 nan 0.000 0.467 277 A N 0.109 122.924 122.820 -0.008 0.000 1.935 277 A HA 0.103 4.423 4.320 0.000 0.000 0.214 277 A C 0.416 178.012 177.584 0.021 0.000 1.178 277 A CA 0.762 52.794 52.037 -0.008 0.000 0.640 277 A CB -0.284 18.699 19.000 -0.030 0.000 0.825 277 A HN 0.735 nan 8.150 nan 0.000 0.447 278 E N 1.589 121.804 120.200 0.025 0.000 2.070 278 E HA 0.265 4.615 4.350 0.000 0.000 0.261 278 E C -2.613 174.039 176.600 0.087 0.000 0.926 278 E CA -2.314 54.116 56.400 0.049 0.000 0.760 278 E CB 1.039 30.766 29.700 0.045 0.000 1.133 278 E HN 0.362 nan 8.360 nan 0.000 0.420 279 P HA 0.060 nan 4.420 nan 0.000 0.269 279 P C -0.750 176.671 177.300 0.202 0.000 1.209 279 P CA 0.100 63.267 63.100 0.112 0.000 0.776 279 P CB 0.906 32.655 31.700 0.082 0.000 0.876 280 H N 0.755 119.788 119.070 -0.061 0.000 2.821 280 H HA 0.453 5.009 4.556 0.000 0.000 0.373 280 H C -2.181 173.125 175.328 -0.037 0.000 1.165 280 H CA -1.884 54.121 56.048 -0.072 0.000 1.154 280 H CB 0.923 30.604 29.762 -0.135 0.000 1.765 280 H HN 0.229 nan 8.280 nan 0.000 0.549 281 P HA 0.034 nan 4.420 nan 0.000 0.264 281 P C -0.234 177.079 177.300 0.023 0.000 1.183 281 P CA 0.822 63.920 63.100 -0.004 0.000 0.763 281 P CB 0.365 32.043 31.700 -0.038 0.000 0.807 282 D N 0.448 120.854 120.400 0.010 0.000 2.661 282 D HA -0.136 4.504 4.640 0.000 0.000 0.183 282 D C 0.802 177.093 176.300 -0.016 0.000 0.935 282 D CA 1.082 55.076 54.000 -0.011 0.000 1.004 282 D CB -1.547 39.243 40.800 -0.017 0.000 1.053 282 D HN 0.361 nan 8.370 nan 0.000 0.459 283 D N 0.564 120.995 120.400 0.051 0.000 2.133 283 D HA -0.151 4.489 4.640 0.000 0.000 0.192 283 D C 1.617 177.924 176.300 0.011 0.000 1.001 283 D CA 1.341 55.408 54.000 0.111 0.000 0.844 283 D CB -0.160 40.775 40.800 0.224 0.000 0.944 283 D HN 0.458 nan 8.370 nan 0.000 0.447 284 D N -0.054 120.357 120.400 0.018 0.000 2.234 284 D HA -0.054 4.587 4.640 0.000 0.000 0.205 284 D C 1.945 178.219 176.300 -0.044 0.000 0.962 284 D CA 0.424 54.426 54.000 0.004 0.000 0.855 284 D CB 0.234 41.045 40.800 0.018 0.000 0.951 284 D HN 0.230 nan 8.370 nan 0.000 0.500 285 K N 0.665 121.028 120.400 -0.060 0.000 1.969 285 K HA -0.111 4.209 4.320 0.000 0.000 0.216 285 K C 2.345 178.859 176.600 -0.143 0.000 1.048 285 K CA 0.817 57.055 56.287 -0.082 0.000 0.948 285 K CB -0.252 32.203 32.500 -0.075 0.000 0.726 285 K HN 0.086 nan 8.250 nan 0.000 0.442 286 I N 0.796 121.224 120.570 -0.236 0.000 2.181 286 I HA -0.304 3.866 4.170 0.000 0.000 0.247 286 I C 1.857 177.751 176.117 -0.370 0.000 1.081 286 I CA 1.195 62.249 61.300 -0.410 0.000 1.340 286 I CB -0.366 37.145 38.000 -0.815 0.000 1.036 286 I HN 0.180 nan 8.210 nan 0.000 0.417 301 H N 1.934 121.004 119.070 0.001 0.000 2.387 301 H HA 0.074 4.630 4.556 0.000 0.000 0.299 301 H C -0.433 175.012 175.328 0.195 0.000 1.090 301 H CA 2.204 58.283 56.048 0.052 0.000 1.332 301 H CB -0.926 28.804 29.762 -0.054 0.000 1.386 301 H HN 0.266 nan 8.280 nan 0.000 0.516 302 P HA -0.131 nan 4.420 nan 0.000 0.215 302 P C 1.536 179.019 177.300 0.305 0.000 1.157 302 P CA 1.037 64.308 63.100 0.286 0.000 0.863 302 P CB 0.043 31.847 31.700 0.173 0.000 0.787 303 L N -2.364 118.972 121.223 0.189 0.000 2.079 303 L HA -0.229 4.111 4.340 0.000 0.000 0.210 303 L C 2.557 179.462 176.870 0.059 0.000 1.081 303 L CA 1.583 56.498 54.840 0.125 0.000 0.752 303 L CB -0.880 41.223 42.059 0.073 0.000 0.896 303 L HN -0.049 nan 8.230 nan 0.000 0.433 304 Y N -1.135 119.129 120.300 -0.059 0.000 2.165 304 Y HA -0.349 4.201 4.550 0.000 0.000 0.286 304 Y C 2.276 178.024 175.900 -0.253 0.000 1.155 304 Y CA 1.749 59.734 58.100 -0.192 0.000 1.164 304 Y CB -0.342 37.923 38.460 -0.326 0.000 0.978 304 Y HN 0.099 nan 8.280 nan 0.000 0.513 305 Y N 0.171 120.396 120.300 -0.125 0.000 2.333 305 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 305 Y C 2.338 177.948 175.900 -0.482 0.000 1.144 305 Y CA 1.660 59.571 58.100 -0.315 0.000 1.228 305 Y CB -0.549 37.729 38.460 -0.303 0.000 0.985 305 Y HN 0.261 nan 8.280 nan 0.000 0.542 306 D N 0.095 120.337 120.400 -0.263 0.000 2.104 306 D HA -0.235 4.405 4.640 0.000 0.000 0.194 306 D C 2.023 178.218 176.300 -0.175 0.000 0.994 306 D CA 1.615 55.512 54.000 -0.173 0.000 0.830 306 D CB -0.452 40.392 40.800 0.075 0.000 0.959 306 D HN 0.328 nan 8.370 nan 0.000 0.452 307 N N -0.090 118.456 118.700 -0.257 0.000 2.216 307 N HA -0.123 4.617 4.740 0.000 0.000 0.183 307 N C 1.940 177.272 175.510 -0.296 0.000 1.017 307 N CA 1.170 54.068 53.050 -0.254 0.000 0.861 307 N CB 0.022 38.332 38.487 -0.295 0.000 0.986 307 N HN 0.112 nan 8.380 nan 0.000 0.428 308 V N 1.802 121.415 119.914 -0.502 0.000 2.287 308 V HA -0.224 3.896 4.120 0.000 0.000 0.248 308 V C 2.518 178.458 176.094 -0.256 0.000 1.053 308 V CA 1.465 63.403 62.300 -0.603 0.000 1.027 308 V CB -0.452 30.932 31.823 -0.732 0.000 0.646 308 V HN 0.258 nan 8.190 nan 0.000 0.447 309 I N 0.580 121.071 120.570 -0.132 0.000 2.179 309 I HA -0.226 3.944 4.170 0.000 0.000 0.242 309 I C 2.308 178.399 176.117 -0.043 0.000 1.088 309 I CA 1.526 62.806 61.300 -0.034 0.000 1.357 309 I CB -0.497 37.490 38.000 -0.023 0.000 1.051 309 I HN 0.362 nan 8.210 nan 0.000 0.409 310 N N -0.035 118.633 118.700 -0.053 0.000 2.289 310 N HA -0.190 4.550 4.740 0.000 0.000 0.184 310 N C 1.877 177.377 175.510 -0.017 0.000 1.016 310 N CA 1.388 54.423 53.050 -0.025 0.000 0.872 310 N CB -0.737 37.738 38.487 -0.021 0.000 0.973 310 N HN 0.480 nan 8.380 nan 0.000 0.433 311 C N 0.598 119.889 119.300 -0.016 0.000 2.486 311 C HA 0.176 4.636 4.460 0.000 0.000 0.279 311 C C 2.461 177.460 174.990 0.015 0.000 1.302 311 C CA -0.035 59.001 59.018 0.030 0.000 1.720 311 C CB -1.095 26.727 27.740 0.135 0.000 2.030 311 C HN 0.347 nan 8.230 nan 0.000 0.490 312 L N 0.541 121.760 121.223 -0.007 0.000 2.291 312 L HA 0.012 4.352 4.340 0.000 0.000 0.214 312 L C 2.878 179.728 176.870 -0.034 0.000 1.120 312 L CA 0.939 55.742 54.840 -0.061 0.000 0.799 312 L CB -0.615 41.384 42.059 -0.100 0.000 0.925 312 L HN 0.359 nan 8.230 nan 0.000 0.446 313 R N 0.038 120.526 120.500 -0.020 0.000 2.235 313 R HA -0.006 4.334 4.340 0.000 0.000 0.213 313 R C 1.492 177.791 176.300 -0.002 0.000 1.059 313 R CA 0.801 56.896 56.100 -0.008 0.000 0.997 313 R CB -0.018 30.281 30.300 -0.003 0.000 0.884 313 R HN 0.501 nan 8.270 nan 0.000 0.462 314 G N 0.575 109.374 108.800 -0.002 0.000 2.179 314 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 314 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 314 G C 0.405 175.306 174.900 0.003 0.000 0.990 314 G CA 0.297 45.398 45.100 0.002 0.000 0.646 314 G HN 0.257 nan 8.290 nan 0.000 0.517 315 D N 0.230 120.631 120.400 0.003 0.000 2.106 315 D HA 0.088 4.728 4.640 0.000 0.000 0.203 315 D C 1.842 178.145 176.300 0.005 0.000 0.977 315 D CA 1.633 55.636 54.000 0.004 0.000 0.844 315 D CB -0.308 40.494 40.800 0.004 0.000 1.002 315 D HN 0.614 nan 8.370 nan 0.000 0.461 316 C N 0.952 120.255 119.300 0.004 0.000 2.407 316 C HA 0.579 5.039 4.460 0.000 0.000 0.366 316 C C 0.438 175.435 174.990 0.011 0.000 1.213 316 C CA -1.128 57.894 59.018 0.006 0.000 2.011 316 C CB 1.906 29.647 27.740 0.001 0.000 2.306 316 C HN 0.081 nan 8.230 nan 0.000 0.527 317 E N 1.273 121.480 120.200 0.011 0.000 2.283 317 E HA 0.412 4.762 4.350 0.000 0.000 0.267 317 E C -2.452 174.164 176.600 0.026 0.000 1.045 317 E CA -1.474 54.931 56.400 0.009 0.000 0.884 317 E CB 0.486 30.189 29.700 0.005 0.000 1.106 317 E HN 0.435 nan 8.360 nan 0.000 0.408 318 P HA 0.092 nan 4.420 nan 0.000 0.271 318 P C 0.200 177.525 177.300 0.041 0.000 1.216 318 P CA 0.157 63.313 63.100 0.094 0.000 0.776 318 P CB 0.755 32.491 31.700 0.061 0.000 0.881 319 E N 0.318 120.527 120.200 0.015 0.000 2.076 319 E HA -0.033 4.317 4.350 0.000 0.000 0.190 319 E C -0.057 176.564 176.600 0.034 0.000 0.979 319 E CA 1.085 57.493 56.400 0.013 0.000 0.807 319 E CB 0.065 29.747 29.700 -0.030 0.000 0.761 319 E HN 0.431 nan 8.360 nan 0.000 0.454 320 T N 2.428 117.021 114.554 0.065 0.000 3.250 320 T HA 0.077 4.427 4.350 0.000 0.000 0.391 320 T C -0.685 174.082 174.700 0.112 0.000 1.502 320 T CA -0.669 61.483 62.100 0.086 0.000 1.320 320 T CB 0.414 69.360 68.868 0.130 0.000 1.102 320 T HN 0.163 nan 8.240 nan 0.000 0.610 321 D N 1.157 121.581 120.400 0.041 0.000 2.478 321 D HA 0.292 4.932 4.640 0.000 0.000 0.274 321 D C 1.702 177.994 176.300 -0.013 0.000 1.234 321 D CA -0.429 53.554 54.000 -0.027 0.000 1.069 321 D CB 0.111 40.859 40.800 -0.086 0.000 1.113 321 D HN 0.262 nan 8.370 nan 0.000 0.571 322 G N -0.615 108.152 108.800 -0.054 0.000 2.418 322 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 322 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 322 G C 1.670 176.560 174.900 -0.017 0.000 1.158 322 G CA 0.513 45.589 45.100 -0.039 0.000 0.771 322 G HN 0.474 nan 8.290 nan 0.000 0.545 323 R N -0.044 120.447 120.500 -0.014 0.000 2.127 323 R HA -0.060 4.280 4.340 0.000 0.000 0.238 323 R C 2.419 178.747 176.300 0.045 0.000 1.134 323 R CA 1.386 57.495 56.100 0.015 0.000 0.975 323 R CB -0.116 30.192 30.300 0.014 0.000 0.865 323 R HN 0.386 nan 8.270 nan 0.000 0.447 324 E N -0.180 120.044 120.200 0.040 0.000 2.112 324 E HA -0.059 4.291 4.350 0.000 0.000 0.190 324 E C 1.902 178.538 176.600 0.060 0.000 0.979 324 E CA 1.371 57.806 56.400 0.059 0.000 0.814 324 E CB -0.294 29.436 29.700 0.051 0.000 0.762 324 E HN 0.314 nan 8.360 nan 0.000 0.460 325 G N 0.694 109.522 108.800 0.047 0.000 2.422 325 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 325 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 325 G C 1.549 176.497 174.900 0.081 0.000 1.146 325 G CA 0.737 45.867 45.100 0.050 0.000 0.769 325 G HN 0.296 nan 8.290 nan 0.000 0.547 326 L N -0.339 120.940 121.223 0.094 0.000 2.127 326 L HA -0.141 4.199 4.340 0.000 0.000 0.211 326 L C 3.037 180.040 176.870 0.222 0.000 1.089 326 L CA 0.989 55.942 54.840 0.188 0.000 0.757 326 L CB -0.287 41.875 42.059 0.172 0.000 0.899 326 L HN 0.207 nan 8.230 nan 0.000 0.434 327 Q N 0.193 120.074 119.800 0.136 0.000 2.045 327 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 327 Q C 2.442 178.479 176.000 0.061 0.000 0.991 327 Q CA 2.513 58.373 55.803 0.095 0.000 0.851 327 Q CB -0.285 28.512 28.738 0.099 0.000 0.911 327 Q HN 0.586 nan 8.270 nan 0.000 0.418 328 S N -0.378 115.362 115.700 0.067 0.000 2.395 328 S HA -0.092 4.378 4.470 0.000 0.000 0.225 328 S C 1.811 176.424 174.600 0.022 0.000 1.027 328 S CA 0.843 59.066 58.200 0.038 0.000 0.965 328 S CB -0.466 62.759 63.200 0.042 0.000 0.812 328 S HN 0.330 nan 8.310 nan 0.000 0.482 329 L N 2.397 123.670 121.223 0.083 0.000 2.046 329 L HA 0.084 4.424 4.340 0.000 0.000 0.208 329 L C 2.569 179.464 176.870 0.042 0.000 1.077 329 L CA 1.623 56.533 54.840 0.117 0.000 0.747 329 L CB -1.174 41.024 42.059 0.232 0.000 0.896 329 L HN 0.310 nan 8.230 nan 0.000 0.432 330 A N -0.626 122.177 122.820 -0.028 0.000 1.908 330 A HA -0.211 4.109 4.320 0.000 0.000 0.218 330 A C 2.356 179.722 177.584 -0.364 0.000 1.181 330 A CA 2.013 53.764 52.037 -0.477 0.000 0.627 330 A CB -0.956 17.766 19.000 -0.462 0.000 0.818 330 A HN 0.494 nan 8.150 nan 0.000 0.445 331 L N -0.751 120.342 121.223 -0.216 0.000 2.093 331 L HA -0.112 4.228 4.340 0.000 0.000 0.208 331 L C 2.412 179.134 176.870 -0.246 0.000 1.085 331 L CA 1.337 56.047 54.840 -0.216 0.000 0.755 331 L CB -0.302 41.671 42.059 -0.144 0.000 0.904 331 L HN 0.435 nan 8.230 nan 0.000 0.435 332 L N -1.176 119.910 121.223 -0.229 0.000 2.109 332 L HA -0.163 4.177 4.340 0.000 0.000 0.207 332 L C 2.449 179.073 176.870 -0.411 0.000 1.086 332 L CA 1.141 55.769 54.840 -0.353 0.000 0.760 332 L CB -0.593 41.284 42.059 -0.304 0.000 0.910 332 L HN 0.201 nan 8.230 nan 0.000 0.437 333 T N -0.003 114.386 114.554 -0.274 0.000 2.746 333 T HA -0.179 4.171 4.350 0.000 0.000 0.267 333 T C 2.034 176.584 174.700 -0.249 0.000 1.039 333 T CA 1.339 63.307 62.100 -0.220 0.000 1.142 333 T CB -0.218 68.494 68.868 -0.260 0.000 0.866 333 T HN 0.436 nan 8.240 nan 0.000 0.444 334 A N 1.113 123.746 122.820 -0.312 0.000 1.883 334 A HA -0.044 4.276 4.320 0.000 0.000 0.217 334 A C 2.300 179.723 177.584 -0.269 0.000 1.186 334 A CA 1.301 53.163 52.037 -0.290 0.000 0.624 334 A CB -0.829 17.992 19.000 -0.297 0.000 0.822 334 A HN 0.509 nan 8.150 nan 0.000 0.444 335 I N -1.722 118.667 120.570 -0.302 0.000 2.179 335 I HA -0.259 3.911 4.170 0.000 0.000 0.242 335 I C 2.318 178.333 176.117 -0.170 0.000 1.088 335 I CA 1.292 62.394 61.300 -0.330 0.000 1.357 335 I CB -0.293 37.404 38.000 -0.505 0.000 1.051 335 I HN 0.366 nan 8.210 nan 0.000 0.409 336 Y N 0.793 120.943 120.300 -0.249 0.000 2.337 336 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 336 Y C 2.602 178.372 175.900 -0.217 0.000 1.123 336 Y CA 0.692 58.680 58.100 -0.186 0.000 1.201 336 Y CB -0.735 37.667 38.460 -0.095 0.000 1.011 336 Y HN 0.113 nan 8.280 nan 0.000 0.545 337 R N -0.936 119.523 120.500 -0.069 0.000 2.115 337 R HA -0.120 4.220 4.340 0.000 0.000 0.230 337 R C 2.620 178.801 176.300 -0.199 0.000 1.111 337 R CA 1.320 57.336 56.100 -0.141 0.000 0.976 337 R CB -0.341 29.866 30.300 -0.156 0.000 0.870 337 R HN 0.123 nan 8.270 nan 0.000 0.445 338 S N 0.472 116.013 115.700 -0.265 0.000 2.357 338 S HA -0.085 4.385 4.470 0.000 0.000 0.221 338 S C 2.086 176.410 174.600 -0.459 0.000 1.031 338 S CA 1.049 58.993 58.200 -0.425 0.000 0.982 338 S CB -0.116 62.763 63.200 -0.536 0.000 0.853 338 S HN 0.399 nan 8.310 nan 0.000 0.458 339 A N 2.954 125.575 122.820 -0.332 0.000 1.873 339 A HA -0.159 4.161 4.320 0.000 0.000 0.218 339 A C 2.303 179.798 177.584 -0.147 0.000 1.193 339 A CA 1.825 53.736 52.037 -0.210 0.000 0.629 339 A CB -0.997 17.952 19.000 -0.085 0.000 0.826 339 A HN 0.578 nan 8.150 nan 0.000 0.447 340 R N -0.284 120.125 120.500 -0.152 0.000 2.083 340 R HA -0.169 4.171 4.340 0.000 0.000 0.237 340 R C 0.800 177.025 176.300 -0.126 0.000 1.137 340 R CA 2.127 58.141 56.100 -0.143 0.000 0.951 340 R CB -0.510 29.673 30.300 -0.195 0.000 0.851 340 R HN 0.504 nan 8.270 nan 0.000 0.434 341 D N -1.417 118.893 120.400 -0.151 0.000 2.354 341 D HA 0.099 4.739 4.640 0.000 0.000 0.209 341 D C 0.836 177.077 176.300 -0.099 0.000 1.015 341 D CA 1.015 54.946 54.000 -0.115 0.000 0.867 341 D CB 0.342 41.073 40.800 -0.115 0.000 0.933 341 D HN 0.520 nan 8.370 nan 0.000 0.520 342 G N 0.667 109.370 108.800 -0.162 0.000 2.171 342 G HA2 -0.192 3.768 3.960 0.000 0.000 0.238 342 G HA3 -0.192 3.768 3.960 0.000 0.000 0.238 342 G C -0.133 174.766 174.900 -0.002 0.000 1.039 342 G CA 0.242 45.299 45.100 -0.072 0.000 0.759 342 G HN 0.321 nan 8.290 nan 0.000 0.501 343 V N -0.418 119.391 119.914 -0.174 0.000 3.012 343 V HA 0.611 4.731 4.120 0.000 0.000 0.307 343 V C 0.758 176.807 176.094 -0.075 0.000 1.166 343 V CA -1.002 61.304 62.300 0.009 0.000 0.974 343 V CB 1.963 33.763 31.823 -0.037 0.000 1.040 343 V HN 0.611 nan 8.190 nan 0.000 0.428 344 R N 4.236 124.817 120.500 0.135 0.000 2.538 344 R HA 0.203 4.543 4.340 0.000 0.000 0.282 344 R C -0.959 175.294 176.300 -0.079 0.000 1.009 344 R CA 0.114 56.252 56.100 0.064 0.000 1.063 344 R CB 0.269 30.614 30.300 0.075 0.000 0.945 344 R HN 0.514 nan 8.270 nan 0.000 0.414 345 I N 7.923 128.408 120.570 -0.143 0.000 2.355 345 I HA 0.344 4.514 4.170 0.000 0.000 0.288 345 I C -2.080 173.943 176.117 -0.156 0.000 0.999 345 I CA -2.630 58.574 61.300 -0.160 0.000 1.163 345 I CB 1.443 39.319 38.000 -0.208 0.000 1.316 345 I HN 0.622 nan 8.210 nan 0.000 0.454 346 P HA 0.546 nan 4.420 nan 0.000 0.283 346 P C -1.011 176.196 177.300 -0.155 0.000 1.271 346 P CA -0.594 62.428 63.100 -0.129 0.000 0.841 346 P CB 2.074 33.719 31.700 -0.092 0.000 1.122 347 L N 1.140 122.272 121.223 -0.152 0.000 2.303 347 L HA 0.589 4.929 4.340 0.000 0.000 0.266 347 L C -1.900 174.908 176.870 -0.104 0.000 1.011 347 L CA -2.174 52.571 54.840 -0.159 0.000 0.818 347 L CB 1.520 43.473 42.059 -0.177 0.000 1.326 347 L HN 0.312 nan 8.230 nan 0.000 0.435 348 P HA 0.295 nan 4.420 nan 0.000 0.276 348 P C -0.998 176.233 177.300 -0.115 0.000 1.252 348 P CA -0.494 62.549 63.100 -0.096 0.000 0.802 348 P CB 0.776 32.461 31.700 -0.025 0.000 1.035 349 L N 0.845 121.954 121.223 -0.190 0.000 2.418 349 L HA 0.215 4.555 4.340 0.000 0.000 0.265 349 L C 1.092 177.989 176.870 0.044 0.000 1.143 349 L CA -0.586 54.133 54.840 -0.201 0.000 0.809 349 L CB 0.018 41.692 42.059 -0.642 0.000 1.124 349 L HN 0.315 nan 8.230 nan 0.000 0.456 350 D N 0.000 120.446 120.400 0.077 0.000 6.856 350 D HA 0.000 4.640 4.640 0.000 0.000 0.175 350 D CA 0.000 54.092 54.000 0.153 0.000 0.868 350 D CB 0.000 40.856 40.800 0.093 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683