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 2vza_1_H DATA FIRST_RESID 11 DATA SEQUENCE TEIISPHHYV YPNTTTLKNK YGIKNLNAFL EKCSHDTAKA MINLREESLP DATA SEQUENCE EYFDTAYLCH IHQQLFKNTF EWAGYLRHIP FTFADGTTAA MPEMKRTGWK DATA SEQUENCE NAFAIGDEIQ EGLQRLDQTL AEKNNLQGLT REEFNSEAIE LFNSLNQLHP DATA SEQUENCE FREGNGRTQR LFFENLAKAA GHQLNFSLIT KERMMVASVA VAENGDLEPM DATA SEQUENCE QHLFEDISNP EKIRLLKEFM HTMKNTGRNV NDRPVMVAKE GETYTGTYRG DATA SEQUENCE AGLEGFALNV KGAYIIGNID HLPPEQLKIL KPGDKITFTA PKAHHH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.695 174.700 -0.008 0.000 1.109 11 T CA 0.000 62.103 62.100 0.005 0.000 1.349 11 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 12 E N 0.851 121.021 120.200 -0.049 0.000 2.340 12 E HA -0.134 4.223 4.350 0.012 0.000 0.240 12 E C -0.577 176.011 176.600 -0.020 0.000 1.154 12 E CA 1.025 57.396 56.400 -0.049 0.000 0.717 12 E CB -1.811 27.866 29.700 -0.038 0.000 1.250 12 E HN 0.604 nan 8.360 nan 0.000 0.386 13 I N -2.092 118.479 120.570 0.002 0.000 2.548 13 I HA 0.424 4.602 4.170 0.012 0.000 0.287 13 I C 0.575 176.720 176.117 0.047 0.000 1.103 13 I CA -1.036 60.283 61.300 0.032 0.000 1.049 13 I CB 1.040 39.080 38.000 0.067 0.000 1.232 13 I HN -0.084 nan 8.210 nan 0.000 0.429 14 I N 4.249 124.821 120.570 0.003 0.000 2.598 14 I HA 0.210 4.387 4.170 0.012 0.000 0.284 14 I C 0.685 176.806 176.117 0.007 0.000 1.140 14 I CA 0.695 61.990 61.300 -0.009 0.000 1.420 14 I CB 0.838 38.812 38.000 -0.042 0.000 1.387 14 I HN 0.727 nan 8.210 nan 0.000 0.553 15 S N 6.747 122.446 115.700 -0.002 0.000 2.533 15 S HA 0.427 4.904 4.470 0.012 0.000 0.271 15 S C -2.104 172.385 174.600 -0.186 0.000 1.143 15 S CA -1.165 56.961 58.200 -0.123 0.000 0.891 15 S CB 1.990 64.992 63.200 -0.330 0.000 1.105 15 S HN 0.263 nan 8.310 nan 0.000 0.468 16 P HA -0.121 nan 4.420 nan 0.000 0.218 16 P C 0.921 178.223 177.300 0.003 0.000 1.148 16 P CA 1.512 64.632 63.100 0.034 0.000 0.822 16 P CB -0.273 31.472 31.700 0.076 0.000 0.784 17 H N -2.791 116.214 119.070 -0.108 0.000 2.545 17 H HA -0.062 4.501 4.556 0.012 0.000 0.282 17 H C 1.292 176.506 175.328 -0.190 0.000 1.020 17 H CA 1.178 57.139 56.048 -0.146 0.000 1.243 17 H CB -1.620 28.028 29.762 -0.189 0.000 1.377 17 H HN 0.318 nan 8.280 nan 0.000 0.581 18 H N -1.198 117.633 119.070 -0.397 0.000 2.555 18 H HA -0.009 4.554 4.556 0.012 0.000 0.269 18 H C 0.806 175.961 175.328 -0.288 0.000 0.988 18 H CA 0.526 56.376 56.048 -0.330 0.000 1.178 18 H CB 0.064 29.627 29.762 -0.332 0.000 1.373 18 H HN 0.368 nan 8.280 nan 0.000 0.588 19 Y N 0.094 120.379 120.300 -0.026 0.000 2.293 19 Y HA -0.072 4.485 4.550 0.012 0.000 0.291 19 Y C 0.961 176.759 175.900 -0.169 0.000 1.137 19 Y CA 0.450 58.537 58.100 -0.022 0.000 1.202 19 Y CB 0.219 38.629 38.460 -0.083 0.000 0.990 19 Y HN -0.050 nan 8.280 nan 0.000 0.537 20 V N -0.246 119.667 119.914 -0.001 0.000 2.539 20 V HA 0.104 4.232 4.120 0.012 0.000 0.292 20 V C -0.554 175.472 176.094 -0.114 0.000 1.045 20 V CA -1.526 60.740 62.300 -0.057 0.000 0.945 20 V CB 0.724 32.577 31.823 0.050 0.000 0.993 20 V HN -0.020 nan 8.190 nan 0.000 0.464 21 Y N 4.336 124.613 120.300 -0.039 0.000 2.683 21 Y HA 0.136 4.694 4.550 0.013 0.000 0.340 21 Y C -1.783 174.118 175.900 0.002 0.000 1.245 21 Y CA -1.341 56.738 58.100 -0.035 0.000 1.485 21 Y CB -0.297 38.143 38.460 -0.033 0.000 1.328 21 Y HN 0.455 nan 8.280 nan 0.000 0.603 22 P HA -0.025 nan 4.420 nan 0.000 0.267 22 P C -0.397 176.957 177.300 0.089 0.000 1.200 22 P CA 0.257 63.425 63.100 0.114 0.000 0.772 22 P CB 0.374 32.134 31.700 0.100 0.000 0.855 23 N N -1.326 117.406 118.700 0.052 0.000 2.725 23 N HA -0.147 4.600 4.740 0.012 0.000 0.249 23 N C -0.082 175.456 175.510 0.048 0.000 1.103 23 N CA 1.746 54.818 53.050 0.036 0.000 0.707 23 N CB -2.219 36.283 38.487 0.025 0.000 1.043 23 N HN 0.696 nan 8.380 nan 0.000 0.553 24 T N -6.451 108.145 114.554 0.070 0.000 2.762 24 T HA 0.687 5.044 4.350 0.012 0.000 0.301 24 T C 0.566 175.318 174.700 0.087 0.000 1.299 24 T CA -0.112 62.039 62.100 0.083 0.000 1.005 24 T CB 1.832 70.773 68.868 0.122 0.000 1.377 24 T HN 0.159 nan 8.240 nan 0.000 0.504 25 T N -1.774 112.836 114.554 0.094 0.000 3.252 25 T HA 0.342 4.699 4.350 0.012 0.000 0.286 25 T C 0.566 175.336 174.700 0.118 0.000 1.013 25 T CA 0.224 62.381 62.100 0.094 0.000 0.914 25 T CB -0.605 68.313 68.868 0.083 0.000 1.131 25 T HN 1.090 nan 8.240 nan 0.000 0.529 26 T N 1.234 115.870 114.554 0.137 0.000 2.744 26 T HA 0.604 4.961 4.350 0.012 0.000 0.291 26 T C 0.148 174.870 174.700 0.036 0.000 0.957 26 T CA -0.827 61.347 62.100 0.124 0.000 1.002 26 T CB 0.349 69.309 68.868 0.154 0.000 0.919 26 T HN 0.335 nan 8.240 nan 0.000 0.468 27 L N 3.773 124.940 121.223 -0.093 0.000 2.525 27 L HA 0.172 4.520 4.340 0.012 0.000 0.278 27 L C 1.211 177.911 176.870 -0.283 0.000 1.218 27 L CA -0.240 54.547 54.840 -0.088 0.000 0.878 27 L CB 0.333 42.474 42.059 0.136 0.000 1.127 27 L HN 0.669 nan 8.230 nan 0.000 0.492 28 K N 3.023 123.172 120.400 -0.417 0.000 2.524 28 K HA -0.015 4.313 4.320 0.012 0.000 0.279 28 K C -0.403 176.135 176.600 -0.103 0.000 0.993 28 K CA 0.240 56.057 56.287 -0.785 0.000 1.030 28 K CB 0.127 32.108 32.500 -0.865 0.000 0.891 28 K HN 0.612 nan 8.250 nan 0.000 0.488 29 N N 0.370 119.065 118.700 -0.008 0.000 2.525 29 N HA 0.172 4.919 4.740 0.012 0.000 0.270 29 N C -0.365 175.167 175.510 0.037 0.000 1.321 29 N CA -1.023 52.068 53.050 0.068 0.000 0.797 29 N CB 1.076 39.627 38.487 0.106 0.000 1.529 29 N HN 0.169 nan 8.380 nan 0.000 0.491 30 K N -0.647 119.646 120.400 -0.178 0.000 2.280 30 K HA -0.074 4.254 4.320 0.012 0.000 0.202 30 K C 0.391 176.911 176.600 -0.133 0.000 1.047 30 K CA 1.244 57.423 56.287 -0.181 0.000 0.942 30 K CB -0.357 31.960 32.500 -0.304 0.000 0.739 30 K HN 0.486 nan 8.250 nan 0.000 0.457 31 Y N 0.030 120.396 120.300 0.110 0.000 2.373 31 Y HA 0.032 4.590 4.550 0.012 0.000 0.293 31 Y C 1.661 177.621 175.900 0.099 0.000 1.129 31 Y CA 0.668 58.827 58.100 0.098 0.000 1.226 31 Y CB -0.405 38.127 38.460 0.119 0.000 1.000 31 Y HN 0.192 nan 8.280 nan 0.000 0.549 32 G N 0.882 109.837 108.800 0.259 0.000 2.198 32 G HA2 -0.293 3.674 3.960 0.012 0.000 0.257 32 G HA3 -0.293 3.674 3.960 0.012 0.000 0.257 32 G C -0.170 174.785 174.900 0.092 0.000 1.042 32 G CA 0.089 45.302 45.100 0.187 0.000 0.791 32 G HN 0.354 nan 8.290 nan 0.000 0.502 33 I N 0.032 120.704 120.570 0.170 0.000 2.306 33 I HA 0.255 4.433 4.170 0.012 0.000 0.288 33 I C 1.373 177.467 176.117 -0.038 0.000 1.036 33 I CA -0.646 60.708 61.300 0.090 0.000 1.221 33 I CB 1.257 39.387 38.000 0.217 0.000 1.385 33 I HN 0.047 nan 8.210 nan 0.000 0.472 34 K N 3.360 123.604 120.400 -0.260 0.000 2.305 34 K HA -0.016 4.311 4.320 0.012 0.000 0.199 34 K C 0.704 177.267 176.600 -0.062 0.000 1.047 34 K CA 0.290 56.356 56.287 -0.368 0.000 0.976 34 K CB -0.066 32.145 32.500 -0.482 0.000 0.765 34 K HN 0.497 nan 8.250 nan 0.000 0.474 35 N N 1.718 120.418 118.700 -0.001 0.000 2.468 35 N HA -0.035 4.712 4.740 0.012 0.000 0.265 35 N C 0.906 176.505 175.510 0.147 0.000 1.199 35 N CA -0.198 52.886 53.050 0.058 0.000 0.928 35 N CB 0.586 39.098 38.487 0.042 0.000 1.059 35 N HN 0.043 nan 8.380 nan 0.000 0.467 36 L N 3.982 125.295 121.223 0.151 0.000 1.976 36 L HA -0.221 4.127 4.340 0.012 0.000 0.209 36 L C 1.599 178.609 176.870 0.233 0.000 1.071 36 L CA 1.290 56.266 54.840 0.227 0.000 0.746 36 L CB -0.284 41.876 42.059 0.169 0.000 0.890 36 L HN 0.720 nan 8.230 nan 0.000 0.432 37 N N 0.052 118.833 118.700 0.135 0.000 2.188 37 N HA -0.148 4.599 4.740 0.012 0.000 0.184 37 N C 1.752 177.300 175.510 0.064 0.000 1.018 37 N CA 1.410 54.511 53.050 0.086 0.000 0.858 37 N CB -0.338 38.181 38.487 0.053 0.000 0.989 37 N HN 0.420 nan 8.380 nan 0.000 0.426 38 A N 1.057 123.923 122.820 0.077 0.000 1.883 38 A HA -0.165 4.162 4.320 0.012 0.000 0.217 38 A C 2.099 179.719 177.584 0.059 0.000 1.186 38 A CA 1.143 53.207 52.037 0.044 0.000 0.624 38 A CB -0.977 18.050 19.000 0.046 0.000 0.822 38 A HN 0.312 nan 8.150 nan 0.000 0.444 39 F N 0.732 120.694 119.950 0.020 0.000 2.075 39 F HA -0.143 4.392 4.527 0.012 0.000 0.297 39 F C 1.856 177.681 175.800 0.041 0.000 1.113 39 F CA 1.785 59.819 58.000 0.056 0.000 1.218 39 F CB -0.563 38.533 39.000 0.161 0.000 0.984 39 F HN 0.135 nan 8.300 nan 0.000 0.472 40 L N 0.202 121.249 121.223 -0.293 0.000 2.079 40 L HA -0.216 4.131 4.340 0.012 0.000 0.210 40 L C 2.582 179.292 176.870 -0.268 0.000 1.081 40 L CA 1.925 56.532 54.840 -0.388 0.000 0.752 40 L CB -0.857 41.147 42.059 -0.091 0.000 0.896 40 L HN 0.320 nan 8.230 nan 0.000 0.433 41 E N 0.182 120.282 120.200 -0.167 0.000 2.028 41 E HA -0.241 4.117 4.350 0.012 0.000 0.191 41 E C 2.266 178.762 176.600 -0.173 0.000 0.988 41 E CA 0.975 57.299 56.400 -0.128 0.000 0.799 41 E CB 0.145 29.790 29.700 -0.092 0.000 0.755 41 E HN 0.126 nan 8.360 nan 0.000 0.447 42 K N 0.759 121.002 120.400 -0.261 0.000 2.057 42 K HA -0.147 4.180 4.320 0.012 0.000 0.207 42 K C 2.299 178.680 176.600 -0.366 0.000 1.049 42 K CA 1.160 57.207 56.287 -0.400 0.000 0.931 42 K CB -0.989 31.114 32.500 -0.662 0.000 0.714 42 K HN 0.316 nan 8.250 nan 0.000 0.440 43 C N 0.442 119.517 119.300 -0.375 0.000 2.429 43 C HA -0.051 4.416 4.460 0.012 0.000 0.277 43 C C 3.029 177.929 174.990 -0.150 0.000 1.262 43 C CA 1.727 60.601 59.018 -0.241 0.000 1.733 43 C CB -0.984 26.409 27.740 -0.579 0.000 2.010 43 C HN 0.559 nan 8.230 nan 0.000 0.483 44 S N -1.108 114.499 115.700 -0.156 0.000 2.368 44 S HA -0.256 4.222 4.470 0.012 0.000 0.225 44 S C 1.848 176.404 174.600 -0.074 0.000 1.030 44 S CA 2.013 60.156 58.200 -0.095 0.000 0.999 44 S CB -0.818 62.338 63.200 -0.074 0.000 0.844 44 S HN 0.899 nan 8.310 nan 0.000 0.459 45 H N 0.646 119.630 119.070 -0.143 0.000 2.352 45 H HA -0.082 4.481 4.556 0.012 0.000 0.299 45 H C 1.672 176.931 175.328 -0.116 0.000 1.097 45 H CA 2.375 58.350 56.048 -0.122 0.000 1.311 45 H CB -0.327 29.356 29.762 -0.131 0.000 1.377 45 H HN 0.385 nan 8.280 nan 0.000 0.504 46 D N -1.115 119.287 120.400 0.003 0.000 2.103 46 D HA -0.122 4.526 4.640 0.012 0.000 0.199 46 D C 2.365 178.570 176.300 -0.158 0.000 0.978 46 D CA 2.057 56.041 54.000 -0.028 0.000 0.829 46 D CB -0.651 40.193 40.800 0.074 0.000 0.981 46 D HN 0.618 nan 8.370 nan 0.000 0.464 47 T N -1.112 113.314 114.554 -0.215 0.000 2.881 47 T HA -0.027 4.330 4.350 0.012 0.000 0.270 47 T C 2.039 176.578 174.700 -0.269 0.000 1.068 47 T CA 1.217 63.108 62.100 -0.348 0.000 1.131 47 T CB -0.353 68.248 68.868 -0.445 0.000 0.871 47 T HN 0.090 nan 8.240 nan 0.000 0.479 48 A N 2.413 125.102 122.820 -0.218 0.000 1.858 48 A HA -0.083 4.245 4.320 0.012 0.000 0.216 48 A C 2.454 179.918 177.584 -0.201 0.000 1.190 48 A CA 1.691 53.608 52.037 -0.200 0.000 0.617 48 A CB -0.637 18.233 19.000 -0.218 0.000 0.827 48 A HN 0.541 nan 8.150 nan 0.000 0.443 49 K N -0.429 119.831 120.400 -0.233 0.000 2.063 49 K HA -0.092 4.235 4.320 0.012 0.000 0.208 49 K C 2.293 178.802 176.600 -0.150 0.000 1.048 49 K CA 1.144 57.321 56.287 -0.184 0.000 0.928 49 K CB -0.339 32.060 32.500 -0.169 0.000 0.713 49 K HN 0.454 nan 8.250 nan 0.000 0.442 50 A N 1.261 123.973 122.820 -0.179 0.000 1.933 50 A HA -0.169 4.158 4.320 0.012 0.000 0.218 50 A C 2.125 179.605 177.584 -0.173 0.000 1.175 50 A CA 1.290 53.214 52.037 -0.189 0.000 0.628 50 A CB -0.340 18.498 19.000 -0.269 0.000 0.814 50 A HN 0.147 nan 8.150 nan 0.000 0.444 51 M N -0.914 118.581 119.600 -0.175 0.000 2.065 51 M HA -0.139 4.349 4.480 0.012 0.000 0.259 51 M C 2.142 178.392 176.300 -0.083 0.000 1.069 51 M CA 1.499 56.723 55.300 -0.127 0.000 1.110 51 M CB -1.067 31.465 32.600 -0.113 0.000 1.328 51 M HN 0.363 nan 8.290 nan 0.000 0.405 52 I N 1.320 121.839 120.570 -0.084 0.000 2.185 52 I HA -0.342 3.836 4.170 0.012 0.000 0.246 52 I C 2.052 178.140 176.117 -0.048 0.000 1.088 52 I CA 1.484 62.748 61.300 -0.060 0.000 1.347 52 I CB -0.896 37.063 38.000 -0.068 0.000 1.041 52 I HN 0.338 nan 8.210 nan 0.000 0.415 53 N N -0.047 118.617 118.700 -0.060 0.000 2.171 53 N HA -0.066 4.681 4.740 0.012 0.000 0.184 53 N C 2.018 177.509 175.510 -0.031 0.000 1.021 53 N CA 1.026 54.049 53.050 -0.045 0.000 0.854 53 N CB -0.459 37.995 38.487 -0.055 0.000 0.994 53 N HN 0.305 nan 8.380 nan 0.000 0.426 54 L N 1.050 122.245 121.223 -0.047 0.000 2.046 54 L HA -0.100 4.247 4.340 0.012 0.000 0.208 54 L C 2.316 179.196 176.870 0.017 0.000 1.077 54 L CA 1.102 55.927 54.840 -0.024 0.000 0.747 54 L CB -0.154 41.867 42.059 -0.064 0.000 0.896 54 L HN 0.133 nan 8.230 nan 0.000 0.432 55 R N -0.491 120.015 120.500 0.010 0.000 2.200 55 R HA -0.159 4.189 4.340 0.012 0.000 0.234 55 R C 1.998 178.316 176.300 0.030 0.000 1.127 55 R CA 0.883 57.001 56.100 0.030 0.000 0.989 55 R CB -0.163 30.149 30.300 0.019 0.000 0.869 55 R HN 0.409 nan 8.270 nan 0.000 0.459 56 E N 1.134 121.344 120.200 0.017 0.000 2.107 56 E HA -0.106 4.252 4.350 0.012 0.000 0.191 56 E C 0.560 177.175 176.600 0.025 0.000 0.982 56 E CA 0.564 56.973 56.400 0.015 0.000 0.809 56 E CB -0.076 29.626 29.700 0.004 0.000 0.756 56 E HN 0.561 nan 8.360 nan 0.000 0.459 57 E N 1.107 121.331 120.200 0.040 0.000 2.390 57 E HA 0.161 4.519 4.350 0.012 0.000 0.261 57 E C -0.389 176.241 176.600 0.049 0.000 1.076 57 E CA -0.265 56.165 56.400 0.050 0.000 0.905 57 E CB 0.702 30.453 29.700 0.085 0.000 0.984 57 E HN -0.306 nan 8.360 nan 0.000 0.427 58 S N 1.772 117.486 115.700 0.024 0.000 2.573 58 S HA 0.086 4.563 4.470 0.012 0.000 0.277 58 S C 0.382 174.974 174.600 -0.014 0.000 1.346 58 S CA -0.514 57.684 58.200 -0.003 0.000 1.034 58 S CB 0.177 63.360 63.200 -0.029 0.000 0.879 58 S HN 0.360 nan 8.310 nan 0.000 0.528 59 L N 3.751 124.949 121.223 -0.041 0.000 2.417 59 L HA 0.361 4.708 4.340 0.012 0.000 0.268 59 L C -1.587 175.119 176.870 -0.274 0.000 1.158 59 L CA -1.612 53.158 54.840 -0.117 0.000 0.819 59 L CB -0.163 41.886 42.059 -0.017 0.000 1.112 59 L HN 0.454 nan 8.230 nan 0.000 0.458 60 P HA 0.145 nan 4.420 nan 0.000 0.278 60 P C -0.043 176.954 177.300 -0.505 0.000 1.258 60 P CA -0.653 62.084 63.100 -0.606 0.000 0.811 60 P CB 0.839 31.931 31.700 -1.013 0.000 1.063 61 E N 0.249 120.205 120.200 -0.408 0.000 2.106 61 E HA -0.146 4.211 4.350 0.012 0.000 0.192 61 E C -0.297 175.955 176.600 -0.581 0.000 0.984 61 E CA 1.177 57.290 56.400 -0.480 0.000 0.806 61 E CB -0.435 28.945 29.700 -0.533 0.000 0.750 61 E HN 0.450 nan 8.360 nan 0.000 0.458 62 Y N -0.615 119.541 120.300 -0.240 0.000 2.485 62 Y HA 0.417 4.973 4.550 0.009 0.000 0.345 62 Y C -0.764 174.933 175.900 -0.338 0.000 0.998 62 Y CA -1.338 56.675 58.100 -0.145 0.000 1.059 62 Y CB 1.413 39.836 38.460 -0.062 0.000 1.234 62 Y HN -0.137 nan 8.280 nan 0.000 0.461 63 F N 3.598 123.589 119.950 0.067 0.000 2.308 63 F HA 0.350 4.883 4.527 0.010 0.000 0.370 63 F C -0.435 175.541 175.800 0.292 0.000 1.100 63 F CA -0.595 57.422 58.000 0.028 0.000 1.108 63 F CB 0.612 39.532 39.000 -0.132 0.000 1.293 63 F HN 0.544 nan 8.300 nan 0.000 0.478 64 D N -1.142 119.549 120.400 0.485 0.000 2.652 64 D HA 0.181 4.828 4.640 0.012 0.000 0.285 64 D C 0.855 177.390 176.300 0.391 0.000 1.173 64 D CA -0.494 53.733 54.000 0.378 0.000 0.981 64 D CB 0.388 41.304 40.800 0.193 0.000 1.440 64 D HN 0.241 nan 8.370 nan 0.000 0.485 65 T N -3.033 111.643 114.554 0.202 0.000 2.881 65 T HA -0.072 4.285 4.350 0.012 0.000 0.270 65 T C 1.912 176.722 174.700 0.184 0.000 1.068 65 T CA 1.509 63.691 62.100 0.136 0.000 1.131 65 T CB -0.716 68.176 68.868 0.040 0.000 0.871 65 T HN 0.573 nan 8.240 nan 0.000 0.479 66 A N 0.573 123.503 122.820 0.183 0.000 1.908 66 A HA -0.066 4.262 4.320 0.012 0.000 0.218 66 A C 2.174 179.922 177.584 0.273 0.000 1.181 66 A CA 1.694 53.837 52.037 0.177 0.000 0.627 66 A CB -1.212 17.865 19.000 0.128 0.000 0.818 66 A HN 0.623 nan 8.150 nan 0.000 0.445 67 Y N -0.197 120.224 120.300 0.201 0.000 2.220 67 Y HA -0.025 4.533 4.550 0.013 0.000 0.291 67 Y C 2.019 178.151 175.900 0.386 0.000 1.129 67 Y CA 1.153 59.395 58.100 0.236 0.000 1.161 67 Y CB -0.327 38.203 38.460 0.118 0.000 0.997 67 Y HN 0.238 nan 8.280 nan 0.000 0.522 68 L N -0.986 120.508 121.223 0.452 0.000 2.013 68 L HA -0.346 4.001 4.340 0.012 0.000 0.212 68 L C 2.349 179.393 176.870 0.290 0.000 1.073 68 L CA 2.096 57.133 54.840 0.329 0.000 0.753 68 L CB -0.726 41.420 42.059 0.145 0.000 0.890 68 L HN 0.400 nan 8.230 nan 0.000 0.432 69 C N -1.319 118.177 119.300 0.327 0.000 2.429 69 C HA -0.193 4.274 4.460 0.012 0.000 0.277 69 C C 2.620 177.709 174.990 0.166 0.000 1.262 69 C CA 0.955 60.165 59.018 0.320 0.000 1.733 69 C CB -1.256 26.622 27.740 0.230 0.000 2.010 69 C HN 0.665 nan 8.230 nan 0.000 0.483 70 H N 0.906 120.005 119.070 0.048 0.000 2.352 70 H HA -0.103 4.460 4.556 0.013 0.000 0.299 70 H C 1.902 177.179 175.328 -0.086 0.000 1.097 70 H CA 1.944 57.982 56.048 -0.016 0.000 1.311 70 H CB -0.349 29.409 29.762 -0.006 0.000 1.377 70 H HN 0.448 nan 8.280 nan 0.000 0.504 71 I N -0.237 120.200 120.570 -0.221 0.000 2.163 71 I HA -0.347 3.831 4.170 0.012 0.000 0.243 71 I C 2.631 178.618 176.117 -0.217 0.000 1.085 71 I CA 1.726 62.865 61.300 -0.269 0.000 1.347 71 I CB -0.554 37.335 38.000 -0.185 0.000 1.044 71 I HN 0.478 nan 8.210 nan 0.000 0.408 72 H N 0.855 119.773 119.070 -0.253 0.000 2.293 72 H HA -0.205 4.359 4.556 0.012 0.000 0.300 72 H C 2.232 177.497 175.328 -0.105 0.000 1.082 72 H CA 1.823 57.708 56.048 -0.271 0.000 1.308 72 H CB -0.064 29.213 29.762 -0.808 0.000 1.375 72 H HN 0.315 nan 8.280 nan 0.000 0.495 73 Q N 0.485 120.302 119.800 0.028 0.000 2.112 73 Q HA -0.170 4.178 4.340 0.012 0.000 0.206 73 Q C 2.098 178.026 176.000 -0.119 0.000 0.987 73 Q CA 1.506 57.311 55.803 0.003 0.000 0.858 73 Q CB 0.024 28.755 28.738 -0.011 0.000 0.905 73 Q HN 0.550 nan 8.270 nan 0.000 0.420 74 Q N -0.105 119.535 119.800 -0.266 0.000 2.172 74 Q HA -0.004 4.344 4.340 0.012 0.000 0.200 74 Q C 2.309 178.131 176.000 -0.296 0.000 0.964 74 Q CA 0.640 56.269 55.803 -0.291 0.000 0.855 74 Q CB -0.061 28.431 28.738 -0.409 0.000 0.918 74 Q HN 0.422 nan 8.270 nan 0.000 0.444 75 L N -1.154 119.834 121.223 -0.392 0.000 2.217 75 L HA -0.062 4.286 4.340 0.012 0.000 0.211 75 L C 0.860 177.223 176.870 -0.845 0.000 1.107 75 L CA 0.812 55.263 54.840 -0.649 0.000 0.783 75 L CB -0.011 41.530 42.059 -0.864 0.000 0.919 75 L HN 0.090 nan 8.230 nan 0.000 0.442 76 F N -0.960 118.806 119.950 -0.305 0.000 2.764 76 F HA 0.120 4.654 4.527 0.012 0.000 0.310 76 F C 1.729 177.381 175.800 -0.248 0.000 1.124 76 F CA -0.554 57.266 58.000 -0.300 0.000 1.252 76 F CB -0.059 38.755 39.000 -0.311 0.000 1.010 76 F HN -0.076 nan 8.300 nan 0.000 0.518 77 K N -0.564 119.786 120.400 -0.082 0.000 2.147 77 K HA -0.122 4.206 4.320 0.012 0.000 0.205 77 K C 0.934 177.478 176.600 -0.094 0.000 1.049 77 K CA 1.762 58.011 56.287 -0.064 0.000 0.936 77 K CB -0.201 32.263 32.500 -0.060 0.000 0.722 77 K HN 0.041 nan 8.250 nan 0.000 0.446 78 N N -0.060 118.567 118.700 -0.122 0.000 2.398 78 N HA 0.024 4.771 4.740 0.012 0.000 0.188 78 N C 0.469 175.756 175.510 -0.371 0.000 1.122 78 N CA 0.809 53.769 53.050 -0.151 0.000 0.866 78 N CB 0.763 39.225 38.487 -0.041 0.000 0.970 78 N HN 0.329 nan 8.380 nan 0.000 0.462 79 T N -1.114 113.201 114.554 -0.397 0.000 3.138 79 T HA 0.297 4.654 4.350 0.012 0.000 0.245 79 T C 0.208 174.484 174.700 -0.707 0.000 0.982 79 T CA 0.191 61.886 62.100 -0.675 0.000 1.134 79 T CB 0.402 68.931 68.868 -0.565 0.000 1.032 79 T HN -0.049 nan 8.240 nan 0.000 0.442 80 F N 1.618 121.382 119.950 -0.310 0.000 2.495 80 F HA 0.437 4.971 4.527 0.012 0.000 0.327 80 F C 1.293 176.805 175.800 -0.479 0.000 1.103 80 F CA -1.016 56.623 58.000 -0.601 0.000 0.949 80 F CB 1.904 40.067 39.000 -1.395 0.000 1.142 80 F HN -0.032 nan 8.300 nan 0.000 0.457 81 E N 2.581 122.698 120.200 -0.139 0.000 2.110 81 E HA -0.167 4.190 4.350 0.012 0.000 0.193 81 E C 1.144 177.660 176.600 -0.140 0.000 0.988 81 E CA 1.322 57.733 56.400 0.018 0.000 0.804 81 E CB -0.010 29.868 29.700 0.296 0.000 0.745 81 E HN 0.711 nan 8.360 nan 0.000 0.458 82 W N -0.095 120.895 121.300 -0.517 0.000 3.391 82 W HA 0.565 5.232 4.660 0.012 0.000 0.372 82 W C 1.188 177.686 176.519 -0.035 0.000 1.171 82 W CA 0.073 56.887 57.345 -0.886 0.000 1.862 82 W CB -0.508 28.012 29.460 -1.568 0.000 1.048 82 W HN -0.080 nan 8.180 nan 0.000 0.726 83 A N 2.899 125.716 122.820 -0.005 0.000 1.882 83 A HA -0.235 4.093 4.320 0.012 0.000 0.220 83 A C 2.320 180.149 177.584 0.409 0.000 1.253 83 A CA 3.144 55.282 52.037 0.168 0.000 0.664 83 A CB -1.588 17.479 19.000 0.112 0.000 0.838 83 A HN 0.441 nan 8.150 nan 0.000 0.460 84 G N -2.693 106.253 108.800 0.243 0.000 2.559 84 G HA2 0.156 4.123 3.960 0.012 0.000 0.216 84 G HA3 0.156 4.123 3.960 0.012 0.000 0.216 84 G C 0.427 175.361 174.900 0.057 0.000 1.126 84 G CA 0.418 45.566 45.100 0.079 0.000 0.778 84 G HN 0.498 nan 8.290 nan 0.000 0.543 85 Y N -0.221 120.205 120.300 0.211 0.000 2.320 85 Y HA 0.495 5.052 4.550 0.013 0.000 0.324 85 Y C 0.794 176.712 175.900 0.030 0.000 1.190 85 Y CA -0.998 57.170 58.100 0.113 0.000 1.215 85 Y CB 1.165 39.675 38.460 0.083 0.000 1.221 85 Y HN -0.173 nan 8.280 nan 0.000 0.486 86 L N 3.362 124.577 121.223 -0.014 0.000 2.418 86 L HA 0.318 4.666 4.340 0.012 0.000 0.265 86 L C 1.595 178.330 176.870 -0.225 0.000 1.143 86 L CA -0.501 54.186 54.840 -0.255 0.000 0.809 86 L CB 0.887 42.771 42.059 -0.292 0.000 1.124 86 L HN 0.738 nan 8.230 nan 0.000 0.456 87 R N 1.154 121.521 120.500 -0.222 0.000 2.280 87 R HA -0.102 4.245 4.340 0.012 0.000 0.207 87 R C 1.505 177.760 176.300 -0.075 0.000 1.043 87 R CA 1.078 57.064 56.100 -0.191 0.000 1.006 87 R CB -0.347 29.802 30.300 -0.252 0.000 0.885 87 R HN 0.827 nan 8.270 nan 0.000 0.467 88 H N 0.020 119.033 119.070 -0.094 0.000 2.544 88 H HA 0.182 4.745 4.556 0.012 0.000 0.269 88 H C 0.291 175.600 175.328 -0.032 0.000 0.970 88 H CA -0.383 55.630 56.048 -0.059 0.000 1.219 88 H CB 0.144 29.867 29.762 -0.065 0.000 1.421 88 H HN 0.043 nan 8.280 nan 0.000 0.555 89 I N 4.578 124.835 120.570 -0.523 0.000 2.436 89 I HA 0.162 4.339 4.170 0.012 0.000 0.289 89 I C -2.207 173.835 176.117 -0.125 0.000 1.083 89 I CA -2.373 58.760 61.300 -0.279 0.000 1.372 89 I CB 0.659 38.535 38.000 -0.207 0.000 1.408 89 I HN -0.004 nan 8.210 nan 0.000 0.516 90 P HA 0.113 nan 4.420 nan 0.000 0.268 90 P C -0.808 176.413 177.300 -0.131 0.000 1.204 90 P CA 0.084 63.119 63.100 -0.108 0.000 0.768 90 P CB 0.308 31.947 31.700 -0.102 0.000 0.842 91 F N 2.434 122.167 119.950 -0.362 0.000 2.477 91 F HA 0.369 4.903 4.527 0.012 0.000 0.335 91 F C -0.369 175.148 175.800 -0.472 0.000 1.130 91 F CA -0.312 57.402 58.000 -0.476 0.000 0.948 91 F CB 1.297 39.955 39.000 -0.571 0.000 1.154 91 F HN 0.069 nan 8.300 nan 0.000 0.439 92 T N 7.090 121.040 114.554 -1.007 0.000 2.728 92 T HA 0.328 4.685 4.350 0.012 0.000 0.296 92 T C -0.242 173.957 174.700 -0.835 0.000 0.940 92 T CA -0.028 61.661 62.100 -0.683 0.000 1.013 92 T CB -0.054 68.534 68.868 -0.466 0.000 0.912 92 T HN 0.295 nan 8.240 nan 0.000 0.484 93 F N 1.215 120.998 119.950 -0.278 0.000 2.440 93 F HA 0.378 4.913 4.527 0.013 0.000 0.323 93 F C 1.755 177.494 175.800 -0.101 0.000 1.192 93 F CA -0.692 57.278 58.000 -0.050 0.000 1.252 93 F CB 0.420 39.447 39.000 0.044 0.000 1.214 93 F HN 0.638 nan 8.300 nan 0.000 0.578 94 A N 0.716 123.651 122.820 0.192 0.000 2.070 94 A HA -0.187 4.141 4.320 0.012 0.000 0.220 94 A C 1.736 179.363 177.584 0.072 0.000 1.159 94 A CA 1.604 53.693 52.037 0.087 0.000 0.656 94 A CB -0.995 18.067 19.000 0.103 0.000 0.800 94 A HN 0.819 nan 8.150 nan 0.000 0.453 95 D N -2.196 118.266 120.400 0.103 0.000 2.371 95 D HA 0.219 4.867 4.640 0.012 0.000 0.221 95 D C 1.254 177.556 176.300 0.003 0.000 0.986 95 D CA 1.309 55.335 54.000 0.044 0.000 0.899 95 D CB -0.412 40.401 40.800 0.021 0.000 0.902 95 D HN 0.745 nan 8.370 nan 0.000 0.530 96 G N -0.482 108.314 108.800 -0.006 0.000 2.259 96 G HA2 -0.239 3.728 3.960 0.012 0.000 0.217 96 G HA3 -0.239 3.728 3.960 0.012 0.000 0.217 96 G C 0.547 175.379 174.900 -0.113 0.000 1.001 96 G CA 0.275 45.339 45.100 -0.059 0.000 0.627 96 G HN 0.811 nan 8.290 nan 0.000 0.501 97 T N -0.198 114.274 114.554 -0.137 0.000 2.868 97 T HA 0.588 4.946 4.350 0.012 0.000 0.292 97 T C 0.261 174.844 174.700 -0.194 0.000 1.028 97 T CA 0.893 62.795 62.100 -0.330 0.000 1.059 97 T CB 1.930 70.455 68.868 -0.571 0.000 0.991 97 T HN 1.527 nan 8.240 nan 0.000 0.531 98 T N -1.257 113.112 114.554 -0.307 0.000 2.876 98 T HA 0.726 5.084 4.350 0.012 0.000 0.289 98 T C -0.770 173.845 174.700 -0.142 0.000 1.014 98 T CA -0.633 61.358 62.100 -0.182 0.000 0.986 98 T CB 1.401 70.141 68.868 -0.213 0.000 1.021 98 T HN 1.238 nan 8.240 nan 0.000 0.458 99 A N 1.758 124.464 122.820 -0.190 0.000 2.454 99 A HA 1.052 5.380 4.320 0.012 0.000 0.302 99 A C -0.531 176.786 177.584 -0.446 0.000 1.079 99 A CA -0.586 51.216 52.037 -0.391 0.000 0.731 99 A CB 1.521 20.053 19.000 -0.779 0.000 1.299 99 A HN 1.966 nan 8.150 nan 0.000 0.413 100 A N 0.703 123.351 122.820 -0.286 0.000 2.594 100 A HA 0.711 5.038 4.320 0.012 0.000 0.296 100 A C -1.085 176.562 177.584 0.106 0.000 1.061 100 A CA -0.048 51.960 52.037 -0.048 0.000 0.689 100 A CB 1.062 20.029 19.000 -0.055 0.000 1.280 100 A HN 1.530 nan 8.150 nan 0.000 0.406 101 M N 3.855 123.533 119.600 0.130 0.000 2.353 101 M HA 0.328 4.815 4.480 0.012 0.000 0.218 101 M C -2.082 174.224 176.300 0.010 0.000 1.044 101 M CA -1.824 53.511 55.300 0.059 0.000 0.615 101 M CB 1.481 34.082 32.600 0.000 0.000 1.531 101 M HN 0.493 nan 8.290 nan 0.000 0.378 102 P HA -0.154 nan 4.420 nan 0.000 0.215 102 P C -0.143 177.157 177.300 0.001 0.000 1.153 102 P CA 1.303 64.420 63.100 0.028 0.000 0.853 102 P CB 0.139 31.856 31.700 0.029 0.000 0.788 103 E N -1.294 118.906 120.200 -0.000 0.000 2.156 103 E HA 0.260 4.618 4.350 0.012 0.000 0.279 103 E C 0.745 177.340 176.600 -0.007 0.000 0.965 103 E CA -0.426 55.974 56.400 -0.001 0.000 0.789 103 E CB 1.045 30.744 29.700 -0.002 0.000 1.098 103 E HN -0.213 nan 8.360 nan 0.000 0.397 104 M N 3.179 122.779 119.600 0.001 0.000 2.287 104 M HA 0.078 4.565 4.480 0.012 0.000 0.266 104 M C -0.433 175.869 176.300 0.002 0.000 1.079 104 M CA 0.888 56.179 55.300 -0.015 0.000 1.146 104 M CB 0.470 33.047 32.600 -0.038 0.000 1.374 104 M HN 0.346 nan 8.290 nan 0.000 0.435 105 K N 2.297 122.704 120.400 0.011 0.000 5.023 105 K HA -0.079 4.248 4.320 0.012 0.000 0.618 105 K C -1.216 175.354 176.600 -0.050 0.000 1.240 105 K CA 0.236 56.508 56.287 -0.025 0.000 1.409 105 K CB -0.935 31.549 32.500 -0.027 0.000 1.928 105 K HN 0.375 nan 8.250 nan 0.000 0.372 106 R N -0.020 120.417 120.500 -0.105 0.000 2.531 106 R HA 0.336 4.684 4.340 0.012 0.000 0.260 106 R C 0.822 176.962 176.300 -0.267 0.000 1.144 106 R CA -0.568 55.401 56.100 -0.218 0.000 1.171 106 R CB 0.317 30.427 30.300 -0.315 0.000 1.199 106 R HN 0.454 nan 8.270 nan 0.000 0.594 107 T N -0.665 113.622 114.554 -0.444 0.000 2.918 107 T HA 0.124 4.482 4.350 0.012 0.000 0.302 107 T C 1.698 176.092 174.700 -0.510 0.000 1.045 107 T CA 0.297 62.088 62.100 -0.515 0.000 1.114 107 T CB 0.769 69.126 68.868 -0.852 0.000 0.965 107 T HN 0.569 nan 8.240 nan 0.000 0.540 108 G N 3.366 112.010 108.800 -0.259 0.000 2.475 108 G HA2 -0.198 3.770 3.960 0.012 0.000 0.220 108 G HA3 -0.198 3.770 3.960 0.012 0.000 0.220 108 G C 1.451 176.312 174.900 -0.066 0.000 1.125 108 G CA 1.056 46.089 45.100 -0.112 0.000 0.755 108 G HN 0.962 nan 8.290 nan 0.000 0.565 109 W N 0.674 121.953 121.300 -0.034 0.000 2.584 109 W HA 0.351 5.019 4.660 0.012 0.000 0.264 109 W C 0.510 176.999 176.519 -0.051 0.000 1.264 109 W CA -0.283 57.040 57.345 -0.037 0.000 1.306 109 W CB -0.281 29.162 29.460 -0.028 0.000 1.110 109 W HN 0.022 nan 8.180 nan 0.000 0.606 110 K N 2.019 122.171 120.400 -0.414 0.000 2.168 110 K HA 0.018 4.346 4.320 0.012 0.000 0.258 110 K C 0.506 176.970 176.600 -0.226 0.000 1.010 110 K CA -0.528 55.548 56.287 -0.351 0.000 0.929 110 K CB 0.418 32.544 32.500 -0.623 0.000 0.998 110 K HN -0.229 nan 8.250 nan 0.000 0.479 111 N N 1.112 119.690 118.700 -0.203 0.000 2.468 111 N HA -0.001 4.746 4.740 0.012 0.000 0.265 111 N C -1.134 174.191 175.510 -0.308 0.000 1.199 111 N CA -0.026 52.904 53.050 -0.200 0.000 0.928 111 N CB 0.830 39.214 38.487 -0.173 0.000 1.059 111 N HN 0.562 nan 8.380 nan 0.000 0.467 112 A N 4.943 127.631 122.820 -0.220 0.000 2.404 112 A HA 0.275 4.602 4.320 0.012 0.000 0.273 112 A C 0.176 177.639 177.584 -0.201 0.000 1.144 112 A CA -0.402 51.513 52.037 -0.204 0.000 0.806 112 A CB -0.313 18.626 19.000 -0.101 0.000 1.080 112 A HN 0.689 nan 8.150 nan 0.000 0.509 113 F N 1.395 121.282 119.950 -0.106 0.000 2.633 113 F HA 0.204 4.738 4.527 0.012 0.000 0.338 113 F C 1.508 177.265 175.800 -0.071 0.000 1.206 113 F CA 0.699 58.645 58.000 -0.090 0.000 1.378 113 F CB 0.638 39.566 39.000 -0.121 0.000 1.116 113 F HN 0.719 nan 8.300 nan 0.000 0.615 114 A N 2.249 125.175 122.820 0.176 0.000 2.477 114 A HA 0.406 4.734 4.320 0.012 0.000 0.246 114 A C -0.634 176.959 177.584 0.016 0.000 1.078 114 A CA -0.287 51.779 52.037 0.047 0.000 0.770 114 A CB -0.301 18.701 19.000 0.003 0.000 1.011 114 A HN 0.524 nan 8.150 nan 0.000 0.494 115 I N 2.911 123.470 120.570 -0.017 0.000 2.328 115 I HA 0.504 4.681 4.170 0.012 0.000 0.287 115 I C 1.256 177.334 176.117 -0.064 0.000 1.012 115 I CA 1.105 62.388 61.300 -0.027 0.000 1.195 115 I CB 0.792 38.780 38.000 -0.019 0.000 1.350 115 I HN 1.109 nan 8.210 nan 0.000 0.464 116 G N 4.982 113.735 108.800 -0.078 0.000 2.793 116 G HA2 -0.375 3.592 3.960 0.012 0.000 0.334 116 G HA3 -0.375 3.592 3.960 0.012 0.000 0.334 116 G C 1.034 175.782 174.900 -0.253 0.000 1.186 116 G CA 0.722 45.755 45.100 -0.113 0.000 0.960 116 G HN 0.514 nan 8.290 nan 0.000 0.562 117 D N 1.387 121.689 120.400 -0.164 0.000 2.178 117 D HA -0.024 4.624 4.640 0.012 0.000 0.201 117 D C 2.329 178.525 176.300 -0.173 0.000 0.980 117 D CA 1.457 55.356 54.000 -0.168 0.000 0.842 117 D CB -0.334 40.414 40.800 -0.086 0.000 0.948 117 D HN 0.764 nan 8.370 nan 0.000 0.472 118 E N 0.350 120.469 120.200 -0.135 0.000 2.209 118 E HA -0.130 4.228 4.350 0.012 0.000 0.196 118 E C 2.258 178.777 176.600 -0.134 0.000 0.993 118 E CA 0.338 56.675 56.400 -0.105 0.000 0.819 118 E CB -0.009 29.650 29.700 -0.067 0.000 0.745 118 E HN 0.370 nan 8.360 nan 0.000 0.477 119 I N 0.748 121.189 120.570 -0.216 0.000 2.179 119 I HA -0.310 3.868 4.170 0.012 0.000 0.242 119 I C 2.727 178.716 176.117 -0.214 0.000 1.088 119 I CA 1.302 62.461 61.300 -0.235 0.000 1.357 119 I CB -0.187 37.605 38.000 -0.345 0.000 1.051 119 I HN 0.123 nan 8.210 nan 0.000 0.409 120 Q N 0.949 120.588 119.800 -0.268 0.000 2.083 120 Q HA -0.193 4.154 4.340 0.012 0.000 0.198 120 Q C 2.040 177.988 176.000 -0.086 0.000 0.969 120 Q CA 1.303 57.020 55.803 -0.144 0.000 0.838 120 Q CB 0.120 28.784 28.738 -0.123 0.000 0.900 120 Q HN 0.439 nan 8.270 nan 0.000 0.436 121 E N -0.615 119.532 120.200 -0.089 0.000 2.118 121 E HA -0.185 4.173 4.350 0.012 0.000 0.195 121 E C 1.815 178.389 176.600 -0.043 0.000 0.992 121 E CA 1.022 57.388 56.400 -0.055 0.000 0.804 121 E CB -0.217 29.451 29.700 -0.053 0.000 0.741 121 E HN 0.563 nan 8.360 nan 0.000 0.458 122 G N 0.845 109.613 108.800 -0.054 0.000 2.394 122 G HA2 -0.186 3.782 3.960 0.012 0.000 0.215 122 G HA3 -0.186 3.782 3.960 0.012 0.000 0.215 122 G C 1.555 176.435 174.900 -0.032 0.000 1.165 122 G CA 0.201 45.278 45.100 -0.037 0.000 0.784 122 G HN 0.077 nan 8.290 nan 0.000 0.535 123 L N -0.117 121.076 121.223 -0.050 0.000 2.141 123 L HA -0.099 4.248 4.340 0.012 0.000 0.209 123 L C 3.130 179.992 176.870 -0.013 0.000 1.094 123 L CA 0.973 55.788 54.840 -0.041 0.000 0.763 123 L CB -0.347 41.676 42.059 -0.060 0.000 0.908 123 L HN 0.276 nan 8.230 nan 0.000 0.437 124 Q N -0.279 119.513 119.800 -0.014 0.000 2.020 124 Q HA -0.238 4.110 4.340 0.012 0.000 0.202 124 Q C 2.366 178.372 176.000 0.009 0.000 0.982 124 Q CA 1.677 57.479 55.803 -0.002 0.000 0.838 124 Q CB -0.121 28.612 28.738 -0.009 0.000 0.899 124 Q HN 0.369 nan 8.270 nan 0.000 0.423 125 R N 0.274 120.777 120.500 0.006 0.000 2.105 125 R HA -0.143 4.204 4.340 0.012 0.000 0.239 125 R C 2.285 178.605 176.300 0.034 0.000 1.135 125 R CA 1.129 57.239 56.100 0.017 0.000 0.967 125 R CB -0.328 29.979 30.300 0.011 0.000 0.861 125 R HN 0.230 nan 8.270 nan 0.000 0.442 126 L N 0.389 121.632 121.223 0.033 0.000 2.012 126 L HA -0.243 4.104 4.340 0.012 0.000 0.210 126 L C 1.687 178.609 176.870 0.085 0.000 1.073 126 L CA 1.334 56.208 54.840 0.057 0.000 0.748 126 L CB -0.426 41.650 42.059 0.029 0.000 0.891 126 L HN 0.173 nan 8.230 nan 0.000 0.431 127 D N -0.892 119.551 120.400 0.072 0.000 2.117 127 D HA -0.194 4.453 4.640 0.012 0.000 0.198 127 D C 2.073 178.417 176.300 0.073 0.000 0.982 127 D CA 0.840 54.893 54.000 0.088 0.000 0.828 127 D CB -0.172 40.661 40.800 0.055 0.000 0.967 127 D HN 0.185 nan 8.370 nan 0.000 0.464 128 Q N 0.587 120.416 119.800 0.049 0.000 2.014 128 Q HA -0.188 4.160 4.340 0.012 0.000 0.207 128 Q C 2.092 178.127 176.000 0.057 0.000 0.993 128 Q CA 3.159 58.987 55.803 0.041 0.000 0.850 128 Q CB -0.851 27.904 28.738 0.029 0.000 0.916 128 Q HN 0.407 nan 8.270 nan 0.000 0.417 129 T N -1.540 113.053 114.554 0.064 0.000 2.821 129 T HA -0.092 4.266 4.350 0.012 0.000 0.267 129 T C 1.952 176.707 174.700 0.092 0.000 1.046 129 T CA 1.257 63.399 62.100 0.070 0.000 1.139 129 T CB -0.452 68.457 68.868 0.067 0.000 0.871 129 T HN 0.280 nan 8.240 nan 0.000 0.454 130 L N 0.935 122.228 121.223 0.118 0.000 2.017 130 L HA 0.005 4.352 4.340 0.012 0.000 0.208 130 L C 3.349 180.309 176.870 0.150 0.000 1.073 130 L CA 1.390 56.320 54.840 0.150 0.000 0.745 130 L CB -0.775 41.408 42.059 0.207 0.000 0.894 130 L HN 0.407 nan 8.230 nan 0.000 0.432 131 A N -0.314 122.588 122.820 0.137 0.000 1.902 131 A HA -0.237 4.091 4.320 0.012 0.000 0.217 131 A C 2.106 179.756 177.584 0.110 0.000 1.181 131 A CA 1.724 53.841 52.037 0.135 0.000 0.623 131 A CB -0.461 18.588 19.000 0.081 0.000 0.818 131 A HN 0.465 nan 8.150 nan 0.000 0.443 132 E N -0.396 119.855 120.200 0.086 0.000 2.204 132 E HA -0.113 4.244 4.350 0.012 0.000 0.194 132 E C 0.869 177.514 176.600 0.075 0.000 0.989 132 E CA 1.021 57.464 56.400 0.071 0.000 0.824 132 E CB -0.037 29.697 29.700 0.056 0.000 0.756 132 E HN 0.536 nan 8.360 nan 0.000 0.477 133 K N 0.828 121.281 120.400 0.088 0.000 2.576 133 K HA 0.116 4.443 4.320 0.012 0.000 0.209 133 K C -0.482 176.180 176.600 0.103 0.000 1.049 133 K CA -0.199 56.141 56.287 0.088 0.000 1.140 133 K CB 0.478 33.028 32.500 0.084 0.000 0.871 133 K HN -0.021 nan 8.250 nan 0.000 0.479 134 N N 2.616 121.381 118.700 0.109 0.000 2.714 134 N HA -0.215 4.533 4.740 0.012 0.000 0.252 134 N C -0.860 174.722 175.510 0.121 0.000 1.014 134 N CA 0.875 53.992 53.050 0.112 0.000 0.735 134 N CB -1.585 36.953 38.487 0.085 0.000 0.924 134 N HN 0.407 nan 8.380 nan 0.000 0.540 135 N N -0.843 117.943 118.700 0.143 0.000 2.708 135 N HA -0.247 4.500 4.740 0.012 0.000 0.249 135 N C 0.089 175.672 175.510 0.122 0.000 1.097 135 N CA 1.193 54.315 53.050 0.121 0.000 0.710 135 N CB -1.439 37.133 38.487 0.143 0.000 1.032 135 N HN 0.723 nan 8.380 nan 0.000 0.551 136 L N -2.381 118.936 121.223 0.157 0.000 3.717 136 L HA -0.370 3.977 4.340 0.012 0.000 0.414 136 L C 1.661 178.698 176.870 0.279 0.000 1.228 136 L CA 0.906 55.887 54.840 0.236 0.000 0.918 136 L CB -1.869 40.369 42.059 0.298 0.000 1.865 136 L HN 0.417 nan 8.230 nan 0.000 0.922 137 Q N 0.954 120.851 119.800 0.162 0.000 1.922 137 Q HA -0.019 4.329 4.340 0.012 0.000 0.201 137 Q C 1.710 177.773 176.000 0.105 0.000 0.979 137 Q CA 1.438 57.304 55.803 0.105 0.000 0.841 137 Q CB -0.077 28.695 28.738 0.056 0.000 0.903 137 Q HN 0.642 nan 8.270 nan 0.000 0.431 138 G N 0.863 109.716 108.800 0.088 0.000 3.197 138 G HA2 0.348 4.316 3.960 0.012 0.000 0.257 138 G HA3 0.348 4.316 3.960 0.012 0.000 0.257 138 G C -0.798 174.167 174.900 0.109 0.000 0.835 138 G CA 0.088 45.233 45.100 0.075 0.000 2.001 138 G HN -0.090 nan 8.290 nan 0.000 0.625 139 L N 0.174 121.502 121.223 0.175 0.000 2.350 139 L HA 0.545 4.892 4.340 0.012 0.000 0.260 139 L C 0.686 177.714 176.870 0.263 0.000 1.015 139 L CA -0.758 54.202 54.840 0.200 0.000 0.821 139 L CB 2.109 44.311 42.059 0.239 0.000 1.370 139 L HN 0.209 nan 8.230 nan 0.000 0.416 140 T N -2.734 111.919 114.554 0.165 0.000 2.816 140 T HA 0.353 4.711 4.350 0.012 0.000 0.282 140 T C 1.215 175.916 174.700 0.002 0.000 0.993 140 T CA -0.515 61.672 62.100 0.145 0.000 0.994 140 T CB 0.888 69.799 68.868 0.072 0.000 1.025 140 T HN 0.496 nan 8.240 nan 0.000 0.529 141 R N 0.607 121.056 120.500 -0.086 0.000 2.094 141 R HA -0.152 4.196 4.340 0.012 0.000 0.239 141 R C 2.506 178.781 176.300 -0.042 0.000 1.137 141 R CA 2.202 58.147 56.100 -0.259 0.000 0.943 141 R CB -0.449 29.802 30.300 -0.080 0.000 0.850 141 R HN 0.803 nan 8.270 nan 0.000 0.433 142 E N 0.074 120.271 120.200 -0.005 0.000 2.049 142 E HA -0.258 4.100 4.350 0.012 0.000 0.198 142 E C 1.978 178.586 176.600 0.013 0.000 1.007 142 E CA 1.490 57.895 56.400 0.007 0.000 0.809 142 E CB -0.081 29.617 29.700 -0.004 0.000 0.749 142 E HN 0.232 nan 8.360 nan 0.000 0.450 143 E N 0.544 120.759 120.200 0.026 0.000 2.077 143 E HA -0.200 4.157 4.350 0.012 0.000 0.193 143 E C 1.690 178.323 176.600 0.054 0.000 0.989 143 E CA 1.075 57.498 56.400 0.038 0.000 0.800 143 E CB -0.334 29.400 29.700 0.057 0.000 0.746 143 E HN 0.257 nan 8.360 nan 0.000 0.452 144 F N 1.192 121.094 119.950 -0.080 0.000 2.031 144 F HA -0.192 4.342 4.527 0.011 0.000 0.295 144 F C 1.891 177.686 175.800 -0.009 0.000 1.133 144 F CA 1.957 59.917 58.000 -0.066 0.000 1.188 144 F CB -0.608 38.243 39.000 -0.247 0.000 0.974 144 F HN 0.034 nan 8.300 nan 0.000 0.473 145 N N 0.177 118.901 118.700 0.041 0.000 2.137 145 N HA -0.224 4.523 4.740 0.012 0.000 0.190 145 N C 2.167 177.554 175.510 -0.205 0.000 1.017 145 N CA 1.492 54.535 53.050 -0.011 0.000 0.859 145 N CB -0.951 37.630 38.487 0.156 0.000 1.002 145 N HN 0.383 nan 8.380 nan 0.000 0.428 146 S N 0.601 116.219 115.700 -0.137 0.000 2.359 146 S HA -0.109 4.368 4.470 0.012 0.000 0.224 146 S C 1.593 176.099 174.600 -0.157 0.000 1.035 146 S CA 1.011 59.128 58.200 -0.139 0.000 1.018 146 S CB 0.019 63.176 63.200 -0.073 0.000 0.876 146 S HN 0.247 nan 8.310 nan 0.000 0.448 147 E N 0.929 121.034 120.200 -0.157 0.000 2.112 147 E HA 0.053 4.410 4.350 0.012 0.000 0.190 147 E C 2.365 178.880 176.600 -0.140 0.000 0.979 147 E CA 0.973 57.300 56.400 -0.122 0.000 0.814 147 E CB -0.594 29.054 29.700 -0.087 0.000 0.762 147 E HN 0.580 nan 8.360 nan 0.000 0.460 148 A N 1.401 124.039 122.820 -0.302 0.000 1.930 148 A HA -0.118 4.209 4.320 0.012 0.000 0.217 148 A C 2.303 179.827 177.584 -0.100 0.000 1.175 148 A CA 0.878 52.830 52.037 -0.141 0.000 0.627 148 A CB -0.610 18.150 19.000 -0.400 0.000 0.815 148 A HN 0.138 nan 8.150 nan 0.000 0.443 149 I N -0.407 119.908 120.570 -0.424 0.000 2.226 149 I HA -0.275 3.903 4.170 0.012 0.000 0.245 149 I C 2.525 178.534 176.117 -0.180 0.000 1.100 149 I CA 1.589 62.538 61.300 -0.585 0.000 1.374 149 I CB -0.411 37.154 38.000 -0.725 0.000 1.057 149 I HN 0.449 nan 8.210 nan 0.000 0.413 150 E N 0.661 120.798 120.200 -0.106 0.000 2.058 150 E HA -0.238 4.119 4.350 0.012 0.000 0.194 150 E C 2.313 178.950 176.600 0.061 0.000 0.997 150 E CA 1.310 57.700 56.400 -0.018 0.000 0.801 150 E CB -0.145 29.547 29.700 -0.013 0.000 0.746 150 E HN 0.486 nan 8.360 nan 0.000 0.450 151 L N -0.129 121.179 121.223 0.142 0.000 2.093 151 L HA -0.134 4.213 4.340 0.012 0.000 0.208 151 L C 2.394 179.467 176.870 0.338 0.000 1.085 151 L CA 0.656 55.667 54.840 0.286 0.000 0.755 151 L CB -0.341 41.990 42.059 0.454 0.000 0.904 151 L HN 0.125 nan 8.230 nan 0.000 0.435 152 F N 1.475 121.402 119.950 -0.040 0.000 2.102 152 F HA -0.228 4.306 4.527 0.011 0.000 0.298 152 F C 2.428 178.185 175.800 -0.072 0.000 1.105 152 F CA 1.673 59.469 58.000 -0.340 0.000 1.239 152 F CB -0.194 38.484 39.000 -0.537 0.000 0.991 152 F HN 0.108 nan 8.300 nan 0.000 0.474 153 N N -0.232 118.538 118.700 0.118 0.000 2.166 153 N HA -0.186 4.561 4.740 0.012 0.000 0.186 153 N C 2.140 177.658 175.510 0.013 0.000 1.019 153 N CA 1.400 54.489 53.050 0.066 0.000 0.856 153 N CB -0.845 37.681 38.487 0.066 0.000 0.993 153 N HN 0.305 nan 8.380 nan 0.000 0.426 154 S N 0.627 116.345 115.700 0.030 0.000 2.356 154 S HA -0.042 4.435 4.470 0.012 0.000 0.223 154 S C 1.746 176.354 174.600 0.012 0.000 1.032 154 S CA 0.519 58.736 58.200 0.029 0.000 1.005 154 S CB -0.291 62.938 63.200 0.049 0.000 0.867 154 S HN 0.201 nan 8.310 nan 0.000 0.449 155 L N 2.138 123.361 121.223 -0.000 0.000 2.362 155 L HA 0.105 4.452 4.340 0.012 0.000 0.219 155 L C 1.643 178.465 176.870 -0.080 0.000 1.134 155 L CA 1.466 56.281 54.840 -0.041 0.000 0.807 155 L CB -0.926 41.128 42.059 -0.009 0.000 0.927 155 L HN 0.248 nan 8.230 nan 0.000 0.447 156 N N -0.861 117.779 118.700 -0.100 0.000 2.250 156 N HA -0.178 4.569 4.740 0.012 0.000 0.181 156 N C 1.764 177.396 175.510 0.202 0.000 1.017 156 N CA 1.159 54.198 53.050 -0.019 0.000 0.866 156 N CB 0.023 38.469 38.487 -0.068 0.000 0.985 156 N HN 0.590 nan 8.380 nan 0.000 0.429 157 Q N 0.286 120.176 119.800 0.150 0.000 2.137 157 Q HA 0.041 4.388 4.340 0.012 0.000 0.198 157 Q C -0.063 176.105 176.000 0.281 0.000 0.960 157 Q CA 0.901 56.838 55.803 0.222 0.000 0.847 157 Q CB -0.379 28.401 28.738 0.070 0.000 0.915 157 Q HN 0.263 nan 8.270 nan 0.000 0.448 158 L N 2.129 123.425 121.223 0.121 0.000 2.455 158 L HA 0.139 4.486 4.340 0.012 0.000 0.272 158 L C 0.405 177.303 176.870 0.048 0.000 1.174 158 L CA 0.078 54.948 54.840 0.050 0.000 0.869 158 L CB 0.349 42.386 42.059 -0.037 0.000 1.130 158 L HN 0.423 nan 8.230 nan 0.000 0.474 159 H N 5.154 124.113 119.070 -0.185 0.000 2.351 159 H HA 0.176 4.739 4.556 0.012 0.000 0.232 159 H C -1.717 173.425 175.328 -0.310 0.000 1.452 159 H CA -1.730 54.107 56.048 -0.352 0.000 1.236 159 H CB 0.987 30.232 29.762 -0.863 0.000 1.579 159 H HN 0.457 nan 8.280 nan 0.000 0.535 160 P HA -0.215 nan 4.420 nan 0.000 0.217 160 P C 0.174 177.070 177.300 -0.674 0.000 1.158 160 P CA 1.313 64.074 63.100 -0.564 0.000 0.887 160 P CB 0.062 31.250 31.700 -0.853 0.000 0.792 161 F N -1.915 117.838 119.950 -0.329 0.000 2.403 161 F HA 0.427 4.961 4.527 0.012 0.000 0.326 161 F C 2.109 177.670 175.800 -0.397 0.000 1.081 161 F CA -0.955 56.819 58.000 -0.377 0.000 1.041 161 F CB 0.214 38.935 39.000 -0.464 0.000 1.234 161 F HN -0.356 nan 8.300 nan 0.000 0.503 162 R N 0.772 121.061 120.500 -0.351 0.000 2.096 162 R HA -0.059 4.289 4.340 0.012 0.000 0.235 162 R C -0.290 175.819 176.300 -0.317 0.000 1.127 162 R CA 1.610 57.352 56.100 -0.597 0.000 0.968 162 R CB -0.186 29.245 30.300 -1.448 0.000 0.861 162 R HN 0.716 nan 8.270 nan 0.000 0.440 163 E N -3.165 116.984 120.200 -0.084 0.000 2.392 163 E HA 0.461 4.819 4.350 0.012 0.000 0.279 163 E C -0.656 175.969 176.600 0.042 0.000 0.964 163 E CA 0.116 56.514 56.400 -0.004 0.000 0.777 163 E CB 1.569 31.265 29.700 -0.007 0.000 1.249 163 E HN 0.183 nan 8.360 nan 0.000 0.449 164 G N 3.128 111.953 108.800 0.041 0.000 2.142 164 G HA2 -0.256 3.712 3.960 0.012 0.000 0.225 164 G HA3 -0.256 3.712 3.960 0.012 0.000 0.225 164 G C 0.538 175.534 174.900 0.159 0.000 1.015 164 G CA 0.334 45.514 45.100 0.132 0.000 0.716 164 G HN 0.497 nan 8.290 nan 0.000 0.508 165 N N 0.384 119.119 118.700 0.059 0.000 2.188 165 N HA -0.099 4.648 4.740 0.012 0.000 0.184 165 N C 2.385 177.917 175.510 0.037 0.000 1.018 165 N CA 1.620 54.678 53.050 0.014 0.000 0.858 165 N CB -0.287 37.980 38.487 -0.367 0.000 0.989 165 N HN 0.564 nan 8.380 nan 0.000 0.426 166 G N 1.608 110.440 108.800 0.054 0.000 2.434 166 G HA2 -0.192 3.776 3.960 0.012 0.000 0.214 166 G HA3 -0.192 3.776 3.960 0.012 0.000 0.214 166 G C 1.708 176.644 174.900 0.061 0.000 1.202 166 G CA 0.248 45.386 45.100 0.063 0.000 0.788 166 G HN 0.224 nan 8.290 nan 0.000 0.539 167 R N 0.082 120.629 120.500 0.079 0.000 2.094 167 R HA -0.121 4.227 4.340 0.012 0.000 0.239 167 R C 3.075 179.401 176.300 0.045 0.000 1.137 167 R CA 2.083 58.212 56.100 0.048 0.000 0.943 167 R CB -0.833 29.487 30.300 0.033 0.000 0.850 167 R HN 0.559 nan 8.270 nan 0.000 0.433 168 T N -1.779 112.813 114.554 0.064 0.000 2.857 168 T HA -0.187 4.171 4.350 0.012 0.000 0.266 168 T C 1.917 176.713 174.700 0.159 0.000 1.048 168 T CA 1.140 63.279 62.100 0.064 0.000 1.139 168 T CB -0.123 68.751 68.868 0.009 0.000 0.874 168 T HN 0.286 nan 8.240 nan 0.000 0.455 169 Q N 0.567 120.456 119.800 0.148 0.000 2.119 169 Q HA -0.070 4.277 4.340 0.012 0.000 0.201 169 Q C 2.504 178.713 176.000 0.347 0.000 0.972 169 Q CA 1.110 57.037 55.803 0.207 0.000 0.847 169 Q CB -0.023 28.738 28.738 0.038 0.000 0.903 169 Q HN 0.520 nan 8.270 nan 0.000 0.433 170 R N -0.191 120.384 120.500 0.126 0.000 2.127 170 R HA 0.072 4.420 4.340 0.012 0.000 0.217 170 R C 2.282 178.646 176.300 0.107 0.000 1.074 170 R CA 0.525 56.549 56.100 -0.126 0.000 0.991 170 R CB -0.059 29.991 30.300 -0.417 0.000 0.895 170 R HN 0.281 nan 8.270 nan 0.000 0.450 171 L N -0.028 121.299 121.223 0.173 0.000 2.093 171 L HA -0.144 4.204 4.340 0.012 0.000 0.208 171 L C 1.946 179.018 176.870 0.336 0.000 1.085 171 L CA 1.191 56.158 54.840 0.212 0.000 0.755 171 L CB -0.191 41.936 42.059 0.113 0.000 0.904 171 L HN 0.174 nan 8.230 nan 0.000 0.435 172 F N 0.125 120.217 119.950 0.238 0.000 2.065 172 F HA -0.332 4.202 4.527 0.011 0.000 0.298 172 F C 1.979 177.969 175.800 0.316 0.000 1.112 172 F CA 2.018 60.206 58.000 0.312 0.000 1.212 172 F CB -0.357 38.772 39.000 0.216 0.000 0.975 172 F HN -0.037 nan 8.300 nan 0.000 0.476 173 F N 0.501 120.819 119.950 0.613 0.000 2.325 173 F HA -0.072 4.462 4.527 0.012 0.000 0.299 173 F C 2.448 178.506 175.800 0.431 0.000 1.090 173 F CA 1.444 59.767 58.000 0.538 0.000 1.392 173 F CB -0.649 38.759 39.000 0.680 0.000 1.053 173 F HN 0.069 nan 8.300 nan 0.000 0.521 174 E N 0.500 121.052 120.200 0.587 0.000 2.077 174 E HA -0.213 4.144 4.350 0.012 0.000 0.193 174 E C 1.736 178.493 176.600 0.263 0.000 0.989 174 E CA 1.631 58.287 56.400 0.426 0.000 0.800 174 E CB -0.182 29.759 29.700 0.401 0.000 0.746 174 E HN 0.508 nan 8.360 nan 0.000 0.452 175 N N 0.385 119.244 118.700 0.266 0.000 2.171 175 N HA -0.111 4.637 4.740 0.012 0.000 0.184 175 N C 1.902 177.468 175.510 0.094 0.000 1.021 175 N CA 0.450 53.655 53.050 0.258 0.000 0.854 175 N CB -0.058 38.690 38.487 0.435 0.000 0.994 175 N HN 0.148 nan 8.380 nan 0.000 0.426 176 L N 1.583 122.652 121.223 -0.257 0.000 2.043 176 L HA -0.171 4.176 4.340 0.012 0.000 0.212 176 L C 2.170 178.912 176.870 -0.214 0.000 1.075 176 L CA 1.695 55.996 54.840 -0.898 0.000 0.752 176 L CB -0.972 40.634 42.059 -0.755 0.000 0.891 176 L HN 0.134 nan 8.230 nan 0.000 0.432 177 A N -0.033 122.836 122.820 0.082 0.000 1.873 177 A HA -0.231 4.096 4.320 0.012 0.000 0.215 177 A C 2.279 179.780 177.584 -0.139 0.000 1.186 177 A CA 1.691 53.697 52.037 -0.051 0.000 0.616 177 A CB -0.408 18.643 19.000 0.085 0.000 0.823 177 A HN 0.440 nan 8.150 nan 0.000 0.442 178 K N -0.244 120.135 120.400 -0.036 0.000 2.032 178 K HA -0.138 4.189 4.320 0.012 0.000 0.209 178 K C 2.313 178.880 176.600 -0.055 0.000 1.048 178 K CA 1.300 57.565 56.287 -0.036 0.000 0.927 178 K CB -0.385 32.132 32.500 0.028 0.000 0.712 178 K HN 0.444 nan 8.250 nan 0.000 0.441 179 A N 1.390 124.200 122.820 -0.016 0.000 1.908 179 A HA -0.126 4.202 4.320 0.012 0.000 0.218 179 A C 2.223 179.769 177.584 -0.064 0.000 1.181 179 A CA 1.913 53.954 52.037 0.006 0.000 0.627 179 A CB -0.624 18.466 19.000 0.149 0.000 0.818 179 A HN 0.359 nan 8.150 nan 0.000 0.445 180 A N -1.626 121.122 122.820 -0.120 0.000 2.252 180 A HA 0.410 4.738 4.320 0.012 0.000 0.207 180 A C 1.647 179.057 177.584 -0.291 0.000 1.194 180 A CA 1.131 53.093 52.037 -0.125 0.000 0.809 180 A CB -1.155 17.808 19.000 -0.062 0.000 0.814 180 A HN 1.983 nan 8.150 nan 0.000 0.482 181 G N -0.885 107.722 108.800 -0.322 0.000 2.182 181 G HA2 -0.190 3.778 3.960 0.012 0.000 0.248 181 G HA3 -0.190 3.778 3.960 0.012 0.000 0.248 181 G C -0.059 174.399 174.900 -0.737 0.000 1.042 181 G CA 0.427 45.257 45.100 -0.450 0.000 0.775 181 G HN 0.733 nan 8.290 nan 0.000 0.501 182 H N -1.059 117.829 119.070 -0.303 0.000 2.943 182 H HA 0.540 5.103 4.556 0.011 0.000 0.323 182 H C -0.127 175.067 175.328 -0.222 0.000 1.296 182 H CA -0.543 55.317 56.048 -0.313 0.000 1.155 182 H CB 1.076 30.496 29.762 -0.570 0.000 1.882 182 H HN 0.365 nan 8.280 nan 0.000 0.553 183 Q N 0.678 120.470 119.800 -0.013 0.000 2.301 183 Q HA 0.577 4.924 4.340 0.012 0.000 0.267 183 Q C -0.662 175.305 176.000 -0.055 0.000 1.035 183 Q CA -0.744 55.039 55.803 -0.033 0.000 0.856 183 Q CB 2.610 31.324 28.738 -0.039 0.000 1.337 183 Q HN 0.304 nan 8.270 nan 0.000 0.450 184 L N 2.448 123.622 121.223 -0.082 0.000 2.457 184 L HA 0.283 4.631 4.340 0.012 0.000 0.259 184 L C -0.593 176.094 176.870 -0.305 0.000 1.377 184 L CA -0.252 54.403 54.840 -0.309 0.000 0.887 184 L CB 0.957 42.833 42.059 -0.305 0.000 1.085 184 L HN 0.653 nan 8.230 nan 0.000 0.509 185 N N 0.846 119.401 118.700 -0.242 0.000 2.892 185 N HA 0.063 4.811 4.740 0.012 0.000 0.300 185 N C 0.935 176.366 175.510 -0.133 0.000 1.211 185 N CA -0.095 52.885 53.050 -0.117 0.000 1.158 185 N CB 0.217 38.658 38.487 -0.077 0.000 1.455 185 N HN 0.358 nan 8.380 nan 0.000 0.524 186 F N 0.360 120.287 119.950 -0.038 0.000 2.333 186 F HA -0.183 4.351 4.527 0.011 0.000 0.300 186 F C 2.659 178.456 175.800 -0.004 0.000 1.083 186 F CA 0.714 58.691 58.000 -0.039 0.000 1.395 186 F CB -0.213 38.786 39.000 -0.001 0.000 1.056 186 F HN 0.464 nan 8.300 nan 0.000 0.529 187 S N 0.122 115.926 115.700 0.174 0.000 2.419 187 S HA -0.204 4.273 4.470 0.012 0.000 0.235 187 S C 1.892 176.540 174.600 0.081 0.000 1.019 187 S CA 1.126 59.394 58.200 0.112 0.000 0.982 187 S CB -0.968 62.277 63.200 0.076 0.000 0.789 187 S HN 0.471 nan 8.310 nan 0.000 0.490 188 L N 0.637 121.892 121.223 0.053 0.000 2.291 188 L HA 0.156 4.503 4.340 0.012 0.000 0.214 188 L C 0.457 177.355 176.870 0.047 0.000 1.120 188 L CA 0.178 55.041 54.840 0.039 0.000 0.799 188 L CB -0.421 41.639 42.059 0.002 0.000 0.925 188 L HN 0.302 nan 8.230 nan 0.000 0.446 189 I N 0.992 121.597 120.570 0.059 0.000 2.496 189 I HA 0.027 4.204 4.170 0.012 0.000 0.285 189 I C 0.978 177.151 176.117 0.094 0.000 1.080 189 I CA 0.162 61.504 61.300 0.070 0.000 1.404 189 I CB 0.855 38.921 38.000 0.110 0.000 1.403 189 I HN 0.131 nan 8.210 nan 0.000 0.539 190 T N 3.192 117.796 114.554 0.084 0.000 2.868 190 T HA 0.214 4.572 4.350 0.012 0.000 0.292 190 T C 1.169 175.925 174.700 0.093 0.000 1.028 190 T CA -0.538 61.617 62.100 0.091 0.000 1.059 190 T CB 1.342 70.266 68.868 0.094 0.000 0.991 190 T HN 0.541 nan 8.240 nan 0.000 0.531 191 K N 0.267 120.721 120.400 0.090 0.000 2.063 191 K HA -0.160 4.167 4.320 0.012 0.000 0.208 191 K C 2.281 178.936 176.600 0.091 0.000 1.048 191 K CA 1.708 58.051 56.287 0.094 0.000 0.928 191 K CB -0.195 32.355 32.500 0.084 0.000 0.713 191 K HN 0.774 nan 8.250 nan 0.000 0.442 192 E N 1.241 121.488 120.200 0.078 0.000 2.077 192 E HA -0.198 4.159 4.350 0.012 0.000 0.193 192 E C 1.918 178.559 176.600 0.068 0.000 0.989 192 E CA 1.414 57.855 56.400 0.069 0.000 0.800 192 E CB -0.020 29.714 29.700 0.056 0.000 0.746 192 E HN 0.136 nan 8.360 nan 0.000 0.452 193 R N -0.813 119.725 120.500 0.064 0.000 2.092 193 R HA -0.075 4.273 4.340 0.012 0.000 0.231 193 R C 2.215 178.565 176.300 0.083 0.000 1.119 193 R CA 1.514 57.645 56.100 0.052 0.000 0.970 193 R CB -0.137 30.179 30.300 0.027 0.000 0.864 193 R HN 0.256 nan 8.270 nan 0.000 0.440 194 M N 0.070 119.738 119.600 0.114 0.000 2.117 194 M HA -0.187 4.300 4.480 0.012 0.000 0.262 194 M C 2.270 178.661 176.300 0.152 0.000 1.065 194 M CA 1.565 56.961 55.300 0.160 0.000 1.114 194 M CB -0.490 32.222 32.600 0.187 0.000 1.361 194 M HN 0.282 nan 8.290 nan 0.000 0.408 195 M N -0.398 119.276 119.600 0.124 0.000 2.108 195 M HA -0.192 4.295 4.480 0.012 0.000 0.261 195 M C 1.885 178.244 176.300 0.098 0.000 1.066 195 M CA 1.517 56.884 55.300 0.112 0.000 1.107 195 M CB -0.059 32.599 32.600 0.097 0.000 1.356 195 M HN 0.032 nan 8.290 nan 0.000 0.406 196 V N 0.136 120.102 119.914 0.086 0.000 2.358 196 V HA -0.206 3.922 4.120 0.012 0.000 0.246 196 V C 2.541 178.684 176.094 0.082 0.000 1.047 196 V CA 1.841 64.185 62.300 0.074 0.000 1.035 196 V CB -1.432 30.426 31.823 0.058 0.000 0.658 196 V HN 0.623 nan 8.190 nan 0.000 0.452 197 A N -0.526 122.352 122.820 0.097 0.000 1.930 197 A HA -0.165 4.162 4.320 0.012 0.000 0.217 197 A C 2.477 180.138 177.584 0.128 0.000 1.175 197 A CA 2.100 54.203 52.037 0.109 0.000 0.627 197 A CB -0.547 18.528 19.000 0.125 0.000 0.815 197 A HN 0.493 nan 8.150 nan 0.000 0.443 198 S N -0.495 115.296 115.700 0.151 0.000 2.357 198 S HA -0.096 4.381 4.470 0.012 0.000 0.221 198 S C 1.906 176.563 174.600 0.095 0.000 1.031 198 S CA 1.315 59.608 58.200 0.155 0.000 0.982 198 S CB -0.388 62.919 63.200 0.178 0.000 0.853 198 S HN 0.331 nan 8.310 nan 0.000 0.458 199 V N 2.280 122.242 119.914 0.080 0.000 2.343 199 V HA -0.211 3.916 4.120 0.012 0.000 0.247 199 V C 2.646 178.768 176.094 0.047 0.000 1.051 199 V CA 1.656 63.988 62.300 0.053 0.000 1.036 199 V CB -1.255 30.602 31.823 0.057 0.000 0.654 199 V HN 0.525 nan 8.190 nan 0.000 0.451 200 A N -0.059 122.795 122.820 0.057 0.000 1.892 200 A HA -0.194 4.133 4.320 0.012 0.000 0.218 200 A C 2.386 179.994 177.584 0.040 0.000 1.188 200 A CA 2.400 54.466 52.037 0.049 0.000 0.631 200 A CB -0.731 18.302 19.000 0.055 0.000 0.822 200 A HN 0.364 nan 8.150 nan 0.000 0.447 201 V N -0.473 119.469 119.914 0.046 0.000 2.379 201 V HA -0.165 3.963 4.120 0.012 0.000 0.245 201 V C 3.003 179.108 176.094 0.017 0.000 1.044 201 V CA 1.864 64.184 62.300 0.034 0.000 1.036 201 V CB -1.255 30.598 31.823 0.050 0.000 0.664 201 V HN 0.630 nan 8.190 nan 0.000 0.453 202 A N 1.067 123.894 122.820 0.012 0.000 1.854 202 A HA -0.221 4.106 4.320 0.012 0.000 0.214 202 A C 2.248 179.820 177.584 -0.020 0.000 1.192 202 A CA 1.836 53.858 52.037 -0.025 0.000 0.611 202 A CB -0.480 18.483 19.000 -0.062 0.000 0.832 202 A HN 0.755 nan 8.150 nan 0.000 0.442 203 E N -0.564 119.637 120.200 0.002 0.000 2.028 203 E HA -0.145 4.212 4.350 0.012 0.000 0.190 203 E C 1.306 177.921 176.600 0.025 0.000 0.984 203 E CA 1.421 57.836 56.400 0.025 0.000 0.800 203 E CB -0.328 29.405 29.700 0.055 0.000 0.758 203 E HN 0.460 nan 8.360 nan 0.000 0.448 204 N N 0.084 118.798 118.700 0.023 0.000 2.356 204 N HA 0.084 4.831 4.740 0.012 0.000 0.178 204 N C 0.766 176.284 175.510 0.013 0.000 1.075 204 N CA 0.970 54.032 53.050 0.020 0.000 0.889 204 N CB 1.024 39.524 38.487 0.022 0.000 0.999 204 N HN 0.438 nan 8.380 nan 0.000 0.464 205 G N 1.621 110.428 108.800 0.011 0.000 2.221 205 G HA2 -0.247 3.721 3.960 0.012 0.000 0.265 205 G HA3 -0.247 3.721 3.960 0.012 0.000 0.265 205 G C -0.677 174.227 174.900 0.007 0.000 1.041 205 G CA 0.342 45.446 45.100 0.006 0.000 0.807 205 G HN 0.415 nan 8.290 nan 0.000 0.502 206 D N -0.355 120.054 120.400 0.014 0.000 2.303 206 D HA 0.506 5.153 4.640 0.012 0.000 0.236 206 D C 1.456 177.767 176.300 0.018 0.000 1.068 206 D CA -0.824 53.185 54.000 0.015 0.000 0.830 206 D CB 0.728 41.541 40.800 0.022 0.000 1.109 206 D HN 0.061 nan 8.370 nan 0.000 0.496 207 L N 2.825 124.052 121.223 0.007 0.000 2.607 207 L HA 0.192 4.539 4.340 0.012 0.000 0.228 207 L C 1.819 178.697 176.870 0.013 0.000 1.123 207 L CA -0.092 54.747 54.840 -0.003 0.000 0.890 207 L CB -0.032 42.009 42.059 -0.031 0.000 1.103 207 L HN 0.450 nan 8.230 nan 0.000 0.468 208 E N 1.328 121.544 120.200 0.027 0.000 2.048 208 E HA -0.238 4.120 4.350 0.012 0.000 0.202 208 E C -0.626 176.030 176.600 0.093 0.000 1.021 208 E CA 1.763 58.190 56.400 0.045 0.000 0.825 208 E CB -0.873 28.852 29.700 0.042 0.000 0.756 208 E HN 0.448 nan 8.360 nan 0.000 0.454 209 P HA -0.088 nan 4.420 nan 0.000 0.220 209 P C 1.286 178.663 177.300 0.128 0.000 1.152 209 P CA 1.009 64.190 63.100 0.135 0.000 0.812 209 P CB 0.068 31.825 31.700 0.095 0.000 0.792 210 M N -0.613 119.041 119.600 0.090 0.000 2.175 210 M HA -0.124 4.363 4.480 0.012 0.000 0.264 210 M C 2.017 178.356 176.300 0.065 0.000 1.063 210 M CA 1.815 57.161 55.300 0.076 0.000 1.119 210 M CB -1.235 31.367 32.600 0.003 0.000 1.377 210 M HN 0.039 nan 8.290 nan 0.000 0.415 211 Q N -1.420 118.399 119.800 0.032 0.000 2.119 211 Q HA -0.211 4.136 4.340 0.012 0.000 0.201 211 Q C 2.080 178.171 176.000 0.152 0.000 0.972 211 Q CA 1.305 57.130 55.803 0.035 0.000 0.847 211 Q CB -0.303 28.437 28.738 0.003 0.000 0.903 211 Q HN 0.473 nan 8.270 nan 0.000 0.433 212 H N 0.989 120.087 119.070 0.047 0.000 2.321 212 H HA -0.106 4.457 4.556 0.012 0.000 0.300 212 H C 1.887 177.250 175.328 0.059 0.000 1.087 212 H CA 1.443 57.523 56.048 0.053 0.000 1.319 212 H CB -0.374 29.420 29.762 0.052 0.000 1.379 212 H HN 0.247 nan 8.280 nan 0.000 0.501 213 L N -0.771 120.548 121.223 0.160 0.000 1.970 213 L HA -0.189 4.158 4.340 0.012 0.000 0.212 213 L C 2.316 179.218 176.870 0.053 0.000 1.071 213 L CA 1.634 56.507 54.840 0.055 0.000 0.751 213 L CB -0.591 41.525 42.059 0.095 0.000 0.889 213 L HN 0.168 nan 8.230 nan 0.000 0.432 214 F N 0.153 120.037 119.950 -0.110 0.000 2.202 214 F HA -0.265 4.269 4.527 0.012 0.000 0.301 214 F C 2.538 178.287 175.800 -0.084 0.000 1.082 214 F CA 1.252 59.160 58.000 -0.152 0.000 1.313 214 F CB -0.077 38.845 39.000 -0.130 0.000 1.024 214 F HN 0.291 nan 8.300 nan 0.000 0.495 215 E N 0.952 121.247 120.200 0.158 0.000 2.015 215 E HA -0.206 4.152 4.350 0.012 0.000 0.191 215 E C 1.646 178.280 176.600 0.057 0.000 0.991 215 E CA 2.001 58.465 56.400 0.107 0.000 0.802 215 E CB -0.463 29.312 29.700 0.125 0.000 0.759 215 E HN 0.192 nan 8.360 nan 0.000 0.447 216 D N -0.181 120.262 120.400 0.073 0.000 2.182 216 D HA -0.141 4.506 4.640 0.012 0.000 0.201 216 D C 1.587 177.853 176.300 -0.057 0.000 0.986 216 D CA 0.880 54.891 54.000 0.020 0.000 0.847 216 D CB -0.071 40.729 40.800 0.001 0.000 0.942 216 D HN 0.270 nan 8.370 nan 0.000 0.467 217 I N 0.200 120.690 120.570 -0.133 0.000 3.059 217 I HA -0.049 4.129 4.170 0.012 0.000 0.270 217 I C 2.028 178.023 176.117 -0.204 0.000 1.238 217 I CA 0.717 61.873 61.300 -0.240 0.000 1.478 217 I CB -0.717 36.981 38.000 -0.503 0.000 1.097 217 I HN -0.026 nan 8.210 nan 0.000 0.455 218 S N -0.368 115.259 115.700 -0.122 0.000 2.545 218 S HA 0.099 4.576 4.470 0.012 0.000 0.232 218 S C 1.046 175.635 174.600 -0.018 0.000 1.070 218 S CA -0.224 57.938 58.200 -0.063 0.000 0.923 218 S CB -0.284 62.912 63.200 -0.007 0.000 0.806 218 S HN 0.328 nan 8.310 nan 0.000 0.506 219 N N 3.923 122.621 118.700 -0.003 0.000 2.438 219 N HA 0.237 4.984 4.740 0.012 0.000 0.267 219 N C -2.060 173.453 175.510 0.005 0.000 1.222 219 N CA -1.790 51.268 53.050 0.014 0.000 0.930 219 N CB 1.134 39.638 38.487 0.029 0.000 1.083 219 N HN 0.013 nan 8.380 nan 0.000 0.476 220 P HA -0.139 nan 4.420 nan 0.000 0.216 220 P C 0.838 178.139 177.300 0.002 0.000 1.153 220 P CA 1.174 64.273 63.100 -0.000 0.000 0.858 220 P CB 0.388 32.090 31.700 0.004 0.000 0.789 221 E N -0.290 119.919 120.200 0.014 0.000 2.150 221 E HA -0.133 4.224 4.350 0.012 0.000 0.193 221 E C 1.696 178.302 176.600 0.009 0.000 0.985 221 E CA 1.278 57.688 56.400 0.017 0.000 0.814 221 E CB -0.386 29.339 29.700 0.042 0.000 0.752 221 E HN 0.174 nan 8.360 nan 0.000 0.466 222 K N -0.467 119.941 120.400 0.013 0.000 2.186 222 K HA 0.087 4.415 4.320 0.012 0.000 0.202 222 K C 2.079 178.669 176.600 -0.017 0.000 1.052 222 K CA 0.703 56.992 56.287 0.004 0.000 0.965 222 K CB 0.071 32.586 32.500 0.024 0.000 0.746 222 K HN 0.151 nan 8.250 nan 0.000 0.457 223 I N 2.137 122.695 120.570 -0.019 0.000 2.226 223 I HA -0.310 3.868 4.170 0.012 0.000 0.245 223 I C 2.588 178.692 176.117 -0.022 0.000 1.100 223 I CA 1.302 62.585 61.300 -0.028 0.000 1.374 223 I CB -0.336 37.645 38.000 -0.033 0.000 1.057 223 I HN 0.185 nan 8.210 nan 0.000 0.413 224 R N 1.606 122.095 120.500 -0.020 0.000 2.105 224 R HA -0.179 4.168 4.340 0.012 0.000 0.239 224 R C 2.089 178.376 176.300 -0.021 0.000 1.135 224 R CA 1.521 57.609 56.100 -0.021 0.000 0.967 224 R CB -0.860 29.428 30.300 -0.021 0.000 0.861 224 R HN 0.333 nan 8.270 nan 0.000 0.442 225 L N 0.772 121.977 121.223 -0.030 0.000 2.044 225 L HA -0.085 4.262 4.340 0.012 0.000 0.205 225 L C 2.690 179.553 176.870 -0.013 0.000 1.075 225 L CA 1.031 55.845 54.840 -0.043 0.000 0.747 225 L CB -0.435 41.571 42.059 -0.087 0.000 0.903 225 L HN 0.160 nan 8.230 nan 0.000 0.435 226 L N -0.217 120.998 121.223 -0.013 0.000 2.017 226 L HA -0.244 4.104 4.340 0.012 0.000 0.208 226 L C 2.708 179.626 176.870 0.080 0.000 1.073 226 L CA 1.489 56.345 54.840 0.027 0.000 0.745 226 L CB -0.427 41.630 42.059 -0.002 0.000 0.894 226 L HN 0.203 nan 8.230 nan 0.000 0.432 227 K N -0.310 120.113 120.400 0.039 0.000 2.089 227 K HA -0.290 4.037 4.320 0.012 0.000 0.210 227 K C 2.031 178.667 176.600 0.061 0.000 1.048 227 K CA 1.912 58.221 56.287 0.038 0.000 0.926 227 K CB -0.210 32.290 32.500 0.000 0.000 0.714 227 K HN 0.338 nan 8.250 nan 0.000 0.448 228 E N 0.236 120.469 120.200 0.054 0.000 2.051 228 E HA -0.218 4.140 4.350 0.012 0.000 0.192 228 E C 1.920 178.578 176.600 0.097 0.000 0.991 228 E CA 1.115 57.555 56.400 0.066 0.000 0.799 228 E CB -0.117 29.608 29.700 0.041 0.000 0.748 228 E HN 0.253 nan 8.360 nan 0.000 0.449 229 F N 0.979 120.900 119.950 -0.048 0.000 2.102 229 F HA -0.225 4.309 4.527 0.012 0.000 0.298 229 F C 2.215 177.974 175.800 -0.068 0.000 1.105 229 F CA 1.476 59.425 58.000 -0.085 0.000 1.239 229 F CB -0.095 38.836 39.000 -0.115 0.000 0.991 229 F HN 0.059 nan 8.300 nan 0.000 0.474 230 M N -0.747 118.877 119.600 0.041 0.000 2.175 230 M HA -0.203 4.285 4.480 0.012 0.000 0.264 230 M C 2.272 178.524 176.300 -0.080 0.000 1.063 230 M CA 1.822 57.098 55.300 -0.040 0.000 1.119 230 M CB -1.851 30.787 32.600 0.063 0.000 1.377 230 M HN 0.333 nan 8.290 nan 0.000 0.415 231 H N 1.068 120.077 119.070 -0.101 0.000 2.387 231 H HA -0.092 4.471 4.556 0.012 0.000 0.299 231 H C 1.724 176.970 175.328 -0.137 0.000 1.090 231 H CA 2.473 58.464 56.048 -0.096 0.000 1.332 231 H CB -0.066 29.658 29.762 -0.063 0.000 1.386 231 H HN 0.416 nan 8.280 nan 0.000 0.516 232 T N -1.482 112.940 114.554 -0.219 0.000 3.072 232 T HA -0.059 4.298 4.350 0.012 0.000 0.266 232 T C 1.699 176.183 174.700 -0.360 0.000 1.127 232 T CA 0.863 62.785 62.100 -0.296 0.000 1.107 232 T CB -0.018 68.714 68.868 -0.226 0.000 0.910 232 T HN 0.166 nan 8.240 nan 0.000 0.513 233 M N 1.723 121.089 119.600 -0.390 0.000 2.224 233 M HA 0.278 4.766 4.480 0.012 0.000 0.253 233 M C 2.116 178.276 176.300 -0.232 0.000 1.115 233 M CA 1.122 56.218 55.300 -0.340 0.000 1.168 233 M CB -1.041 31.343 32.600 -0.360 0.000 1.288 233 M HN 0.123 nan 8.290 nan 0.000 0.446 234 K N 0.300 120.583 120.400 -0.195 0.000 2.442 234 K HA -0.160 4.168 4.320 0.012 0.000 0.199 234 K C 1.591 178.095 176.600 -0.159 0.000 1.044 234 K CA 0.990 57.193 56.287 -0.140 0.000 0.941 234 K CB -0.328 32.114 32.500 -0.097 0.000 0.759 234 K HN 0.249 nan 8.250 nan 0.000 0.472 235 N N 0.346 118.906 118.700 -0.234 0.000 2.251 235 N HA -0.062 4.685 4.740 0.012 0.000 0.181 235 N C 0.872 176.282 175.510 -0.168 0.000 1.019 235 N CA 1.134 54.044 53.050 -0.233 0.000 0.862 235 N CB 0.235 38.499 38.487 -0.372 0.000 0.992 235 N HN -0.083 nan 8.380 nan 0.000 0.429 236 T N -0.562 113.889 114.554 -0.172 0.000 3.235 236 T HA 0.312 4.669 4.350 0.012 0.000 0.251 236 T C 0.490 175.126 174.700 -0.106 0.000 1.060 236 T CA 0.291 62.313 62.100 -0.130 0.000 0.949 236 T CB -0.264 68.521 68.868 -0.137 0.000 1.020 236 T HN 0.404 nan 8.240 nan 0.000 0.564 237 G N 2.968 111.706 108.800 -0.104 0.000 2.353 237 G HA2 -0.265 3.703 3.960 0.012 0.000 0.294 237 G HA3 -0.265 3.703 3.960 0.012 0.000 0.294 237 G C -0.249 174.611 174.900 -0.066 0.000 1.077 237 G CA -0.621 44.434 45.100 -0.075 0.000 1.098 237 G HN 0.539 nan 8.290 nan 0.000 0.511 238 R N 0.310 120.760 120.500 -0.083 0.000 2.422 238 R HA 0.250 4.598 4.340 0.012 0.000 0.307 238 R C -0.496 175.777 176.300 -0.045 0.000 1.004 238 R CA -1.005 55.056 56.100 -0.065 0.000 0.882 238 R CB 0.984 31.223 30.300 -0.102 0.000 1.164 238 R HN 0.172 nan 8.270 nan 0.000 0.489 239 N N 2.805 121.499 118.700 -0.010 0.000 2.401 239 N HA 0.054 4.801 4.740 0.012 0.000 0.255 239 N C 0.018 175.557 175.510 0.047 0.000 1.110 239 N CA 0.016 53.072 53.050 0.011 0.000 0.949 239 N CB 1.305 39.801 38.487 0.015 0.000 1.110 239 N HN 0.336 nan 8.380 nan 0.000 0.490 240 V N 3.487 123.441 119.914 0.066 0.000 3.043 240 V HA 0.136 4.263 4.120 0.012 0.000 0.357 240 V C 1.396 177.568 176.094 0.130 0.000 1.372 240 V CA -0.368 62.015 62.300 0.139 0.000 1.214 240 V CB -0.227 31.717 31.823 0.201 0.000 1.224 240 V HN 0.515 nan 8.190 nan 0.000 0.507 241 N N 1.322 120.075 118.700 0.088 0.000 2.331 241 N HA -0.099 4.649 4.740 0.012 0.000 0.180 241 N C 1.352 176.908 175.510 0.076 0.000 1.019 241 N CA 1.103 54.201 53.050 0.080 0.000 0.881 241 N CB 0.107 38.633 38.487 0.065 0.000 0.972 241 N HN 0.439 nan 8.380 nan 0.000 0.435 242 D N 0.165 120.608 120.400 0.071 0.000 2.269 242 D HA -0.008 4.639 4.640 0.012 0.000 0.208 242 D C 0.324 176.652 176.300 0.047 0.000 0.963 242 D CA 0.743 54.777 54.000 0.056 0.000 0.864 242 D CB 0.297 41.126 40.800 0.049 0.000 0.936 242 D HN 0.281 nan 8.370 nan 0.000 0.505 243 R N 0.862 121.399 120.500 0.062 0.000 2.604 243 R HA 0.445 4.793 4.340 0.012 0.000 0.287 243 R C -2.512 173.818 176.300 0.050 0.000 0.970 243 R CA -1.784 54.330 56.100 0.023 0.000 0.946 243 R CB 1.280 31.577 30.300 -0.004 0.000 1.127 243 R HN -0.075 nan 8.270 nan 0.000 0.473 244 P HA 0.153 nan 4.420 nan 0.000 0.292 244 P C -0.748 176.554 177.300 0.003 0.000 1.287 244 P CA -0.391 62.715 63.100 0.010 0.000 0.800 244 P CB 1.313 33.006 31.700 -0.011 0.000 0.945 245 V N 5.342 125.265 119.914 0.014 0.000 2.448 245 V HA 0.542 4.670 4.120 0.012 0.000 0.295 245 V C 0.387 176.399 176.094 -0.137 0.000 1.025 245 V CA -0.279 61.992 62.300 -0.048 0.000 0.859 245 V CB 1.209 33.055 31.823 0.038 0.000 0.988 245 V HN 0.542 nan 8.190 nan 0.000 0.431 246 M N 3.872 123.347 119.600 -0.208 0.000 2.531 246 M HA 0.591 5.078 4.480 0.012 0.000 0.286 246 M C -1.299 174.885 176.300 -0.193 0.000 1.232 246 M CA -0.853 54.324 55.300 -0.205 0.000 0.877 246 M CB 2.624 35.104 32.600 -0.201 0.000 1.726 246 M HN 0.248 nan 8.290 nan 0.000 0.463 247 V N 2.012 121.878 119.914 -0.082 0.000 2.383 247 V HA 0.484 4.611 4.120 0.012 0.000 0.275 247 V C 0.464 176.584 176.094 0.044 0.000 1.036 247 V CA -0.882 61.383 62.300 -0.059 0.000 0.889 247 V CB 1.096 32.913 31.823 -0.010 0.000 0.985 247 V HN 0.973 nan 8.190 nan 0.000 0.459 248 A N 5.643 128.421 122.820 -0.070 0.000 2.591 248 A HA 0.037 4.364 4.320 0.012 0.000 0.244 248 A C 0.617 178.327 177.584 0.209 0.000 1.031 248 A CA 0.435 52.469 52.037 -0.004 0.000 0.767 248 A CB -0.284 18.794 19.000 0.130 0.000 0.942 248 A HN 0.833 nan 8.150 nan 0.000 0.514 249 K N 2.013 122.584 120.400 0.284 0.000 2.355 249 K HA 0.040 4.367 4.320 0.012 0.000 0.270 249 K C 0.826 177.488 176.600 0.103 0.000 1.003 249 K CA -0.014 56.321 56.287 0.080 0.000 0.957 249 K CB 0.480 32.957 32.500 -0.038 0.000 0.939 249 K HN 0.789 nan 8.250 nan 0.000 0.482 250 E N 1.161 121.382 120.200 0.035 0.000 2.070 250 E HA -0.207 4.150 4.350 0.012 0.000 0.197 250 E C 1.814 178.405 176.600 -0.016 0.000 1.004 250 E CA 2.031 58.444 56.400 0.020 0.000 0.805 250 E CB -0.200 29.509 29.700 0.015 0.000 0.744 250 E HN 0.872 nan 8.360 nan 0.000 0.451 251 G N 0.078 108.859 108.800 -0.031 0.000 2.396 251 G HA2 -0.175 3.792 3.960 0.012 0.000 0.214 251 G HA3 -0.175 3.792 3.960 0.012 0.000 0.214 251 G C 0.572 175.411 174.900 -0.101 0.000 1.166 251 G CA 0.024 45.086 45.100 -0.064 0.000 0.793 251 G HN 0.216 nan 8.290 nan 0.000 0.533 252 E N 0.162 120.296 120.200 -0.110 0.000 2.418 252 E HA 0.275 4.632 4.350 0.012 0.000 0.261 252 E C -0.502 175.888 176.600 -0.349 0.000 1.070 252 E CA 0.099 56.338 56.400 -0.268 0.000 0.931 252 E CB 0.467 29.930 29.700 -0.394 0.000 0.954 252 E HN 0.088 nan 8.360 nan 0.000 0.439 253 T N 2.926 117.216 114.554 -0.440 0.000 2.823 253 T HA 0.389 4.747 4.350 0.012 0.000 0.279 253 T C -1.326 173.128 174.700 -0.409 0.000 0.998 253 T CA -0.383 61.536 62.100 -0.301 0.000 0.994 253 T CB 0.347 69.118 68.868 -0.161 0.000 0.960 253 T HN 0.268 nan 8.240 nan 0.000 0.448 254 Y N 1.505 121.863 120.300 0.098 0.000 2.338 254 Y HA 0.450 5.007 4.550 0.012 0.000 0.333 254 Y C 0.833 176.834 175.900 0.168 0.000 0.968 254 Y CA -1.166 57.022 58.100 0.146 0.000 1.123 254 Y CB 1.491 40.077 38.460 0.210 0.000 1.165 254 Y HN 0.623 nan 8.280 nan 0.000 0.452 255 T N 0.207 114.903 114.554 0.237 0.000 2.795 255 T HA 0.908 5.265 4.350 0.012 0.000 0.282 255 T C 0.150 174.963 174.700 0.188 0.000 0.980 255 T CA -0.488 61.727 62.100 0.190 0.000 1.012 255 T CB 1.406 70.344 68.868 0.116 0.000 0.936 255 T HN 1.010 nan 8.240 nan 0.000 0.457 256 G N 1.716 110.629 108.800 0.188 0.000 2.368 256 G HA2 0.521 4.488 3.960 0.012 0.000 0.293 256 G HA3 0.521 4.488 3.960 0.012 0.000 0.293 256 G C -0.539 174.467 174.900 0.176 0.000 1.467 256 G CA -0.479 44.721 45.100 0.166 0.000 0.804 256 G HN 1.015 nan 8.290 nan 0.000 0.535 257 T N -1.446 113.203 114.554 0.158 0.000 2.884 257 T HA 0.455 4.812 4.350 0.012 0.000 0.298 257 T C -0.022 174.812 174.700 0.222 0.000 0.998 257 T CA -0.308 61.895 62.100 0.172 0.000 1.124 257 T CB 1.237 70.186 68.868 0.135 0.000 0.931 257 T HN 0.676 nan 8.240 nan 0.000 0.531 258 Y N 2.485 122.844 120.300 0.098 0.000 2.511 258 Y HA 0.249 4.807 4.550 0.012 0.000 0.332 258 Y C 1.162 177.125 175.900 0.105 0.000 1.177 258 Y CA -0.643 57.517 58.100 0.100 0.000 1.422 258 Y CB 0.600 39.090 38.460 0.051 0.000 1.271 258 Y HN 0.784 nan 8.280 nan 0.000 0.550 259 R N 3.939 124.194 120.500 -0.409 0.000 2.776 259 R HA 0.348 4.695 4.340 0.012 0.000 0.391 259 R C 0.009 176.049 176.300 -0.433 0.000 1.116 259 R CA 0.455 56.392 56.100 -0.273 0.000 1.056 259 R CB -0.420 29.845 30.300 -0.058 0.000 1.369 259 R HN 1.086 nan 8.270 nan 0.000 0.590 260 G N 0.312 108.618 108.800 -0.823 0.000 2.828 260 G HA2 -0.065 3.902 3.960 0.012 0.000 0.463 260 G HA3 -0.065 3.902 3.960 0.012 0.000 0.463 260 G C -1.033 173.677 174.900 -0.317 0.000 1.394 260 G CA -0.413 44.422 45.100 -0.442 0.000 0.862 260 G HN 0.525 nan 8.290 nan 0.000 0.540 261 A N -0.622 122.187 122.820 -0.018 0.000 2.515 261 A HA 1.051 5.378 4.320 0.012 0.000 0.298 261 A C 0.606 178.228 177.584 0.064 0.000 1.059 261 A CA 0.581 52.677 52.037 0.099 0.000 0.698 261 A CB 1.476 20.603 19.000 0.212 0.000 1.289 261 A HN 2.443 nan 8.150 nan 0.000 0.404 262 G N -0.530 108.309 108.800 0.065 0.000 2.849 262 G HA2 0.472 4.440 3.960 0.012 0.000 0.174 262 G HA3 0.472 4.440 3.960 0.012 0.000 0.174 262 G C 0.698 175.625 174.900 0.045 0.000 1.370 262 G CA -0.380 44.746 45.100 0.042 0.000 1.040 262 G HN 0.609 nan 8.290 nan 0.000 0.582 263 L N -0.830 120.411 121.223 0.030 0.000 2.068 263 L HA 0.105 4.453 4.340 0.012 0.000 0.204 263 L C 2.729 179.612 176.870 0.022 0.000 1.076 263 L CA 1.244 56.097 54.840 0.023 0.000 0.753 263 L CB -0.163 41.901 42.059 0.010 0.000 0.910 263 L HN 0.529 nan 8.230 nan 0.000 0.439 264 E N -0.960 119.249 120.200 0.015 0.000 2.340 264 E HA 0.149 4.506 4.350 0.012 0.000 0.198 264 E C 0.731 177.331 176.600 -0.001 0.000 0.961 264 E CA 0.244 56.645 56.400 0.001 0.000 0.905 264 E CB 0.686 30.378 29.700 -0.014 0.000 0.884 264 E HN 0.402 nan 8.360 nan 0.000 0.491 265 G N 0.644 109.453 108.800 0.014 0.000 2.798 265 G HA2 0.558 4.526 3.960 0.012 0.000 0.286 265 G HA3 0.558 4.526 3.960 0.012 0.000 0.286 265 G C -1.346 173.607 174.900 0.088 0.000 1.389 265 G CA -0.767 44.323 45.100 -0.018 0.000 0.894 265 G HN 0.106 nan 8.290 nan 0.000 0.488 266 F N -1.917 117.985 119.950 -0.081 0.000 2.626 266 F HA 0.887 5.422 4.527 0.013 0.000 0.311 266 F C -0.343 175.371 175.800 -0.144 0.000 1.088 266 F CA -1.658 56.286 58.000 -0.094 0.000 0.949 266 F CB 1.674 40.660 39.000 -0.023 0.000 1.322 266 F HN 0.789 nan 8.300 nan 0.000 0.461 267 A N 3.052 125.835 122.820 -0.062 0.000 2.365 267 A HA 0.865 5.192 4.320 0.012 0.000 0.318 267 A C -1.472 176.102 177.584 -0.018 0.000 1.091 267 A CA -0.835 51.113 52.037 -0.149 0.000 0.763 267 A CB 1.234 20.218 19.000 -0.026 0.000 1.248 267 A HN 0.862 nan 8.150 nan 0.000 0.442 268 L N 1.074 122.306 121.223 0.015 0.000 2.319 268 L HA 0.517 4.864 4.340 0.012 0.000 0.267 268 L C -0.294 176.680 176.870 0.173 0.000 1.011 268 L CA -1.090 53.833 54.840 0.138 0.000 0.818 268 L CB 1.921 44.094 42.059 0.190 0.000 1.316 268 L HN 0.732 nan 8.230 nan 0.000 0.432 269 N N 1.085 119.897 118.700 0.187 0.000 2.621 269 N HA 0.310 5.057 4.740 0.012 0.000 0.237 269 N C -1.414 174.146 175.510 0.084 0.000 0.997 269 N CA -0.264 52.874 53.050 0.146 0.000 0.918 269 N CB 1.141 39.731 38.487 0.172 0.000 1.122 269 N HN 0.258 nan 8.380 nan 0.000 0.510 270 V N 5.032 124.977 119.914 0.053 0.000 2.311 270 V HA 0.269 4.397 4.120 0.012 0.000 0.275 270 V C 0.579 176.693 176.094 0.033 0.000 1.022 270 V CA -0.733 61.616 62.300 0.082 0.000 0.830 270 V CB 0.602 32.519 31.823 0.156 0.000 1.012 270 V HN 0.730 nan 8.190 nan 0.000 0.452 271 K N 4.041 124.459 120.400 0.030 0.000 3.035 271 K HA -0.280 4.047 4.320 0.012 0.000 0.262 271 K C 1.211 177.792 176.600 -0.032 0.000 1.024 271 K CA 0.665 56.959 56.287 0.010 0.000 0.748 271 K CB -1.453 31.064 32.500 0.027 0.000 1.247 271 K HN 1.399 nan 8.250 nan 0.000 0.482 272 G N -1.298 107.454 108.800 -0.079 0.000 2.345 272 G HA2 -0.283 3.684 3.960 0.012 0.000 0.218 272 G HA3 -0.283 3.684 3.960 0.012 0.000 0.218 272 G C 0.283 174.994 174.900 -0.316 0.000 1.058 272 G CA 0.200 45.205 45.100 -0.157 0.000 0.632 272 G HN 0.871 nan 8.290 nan 0.000 0.508 273 A N -0.122 122.563 122.820 -0.226 0.000 2.332 273 A HA 0.670 4.997 4.320 0.012 0.000 0.258 273 A C -0.451 176.936 177.584 -0.327 0.000 1.087 273 A CA -0.035 51.847 52.037 -0.258 0.000 0.802 273 A CB 0.262 19.203 19.000 -0.098 0.000 1.042 273 A HN 0.758 nan 8.150 nan 0.000 0.489 274 Y N 1.361 121.610 120.300 -0.086 0.000 2.353 274 Y HA 0.388 4.945 4.550 0.012 0.000 0.340 274 Y C 0.067 175.758 175.900 -0.348 0.000 0.972 274 Y CA -0.997 56.978 58.100 -0.208 0.000 1.157 274 Y CB 0.861 39.160 38.460 -0.268 0.000 1.157 274 Y HN 0.302 nan 8.280 nan 0.000 0.495 275 I N 5.631 126.099 120.570 -0.171 0.000 2.336 275 I HA 0.316 4.494 4.170 0.012 0.000 0.292 275 I C -0.003 175.856 176.117 -0.429 0.000 0.991 275 I CA -1.211 59.888 61.300 -0.335 0.000 1.227 275 I CB 0.904 38.638 38.000 -0.443 0.000 1.366 275 I HN 0.488 nan 8.210 nan 0.000 0.466 276 I N 5.137 125.416 120.570 -0.486 0.000 2.354 276 I HA 0.563 4.740 4.170 0.012 0.000 0.292 276 I C 0.642 176.397 176.117 -0.603 0.000 0.989 276 I CA -0.318 60.641 61.300 -0.569 0.000 1.188 276 I CB 1.921 39.637 38.000 -0.473 0.000 1.342 276 I HN 0.645 nan 8.210 nan 0.000 0.457 277 G N 3.990 112.117 108.800 -1.122 0.000 2.473 277 G HA2 0.239 4.206 3.960 0.012 0.000 0.321 277 G HA3 0.239 4.206 3.960 0.012 0.000 0.321 277 G C -0.928 173.528 174.900 -0.739 0.000 1.200 277 G CA -0.574 43.885 45.100 -1.069 0.000 0.963 277 G HN 0.539 nan 8.290 nan 0.000 0.483 278 N N 0.989 119.541 118.700 -0.247 0.000 2.470 278 N HA 0.026 4.773 4.740 0.012 0.000 0.268 278 N C 1.483 176.989 175.510 -0.006 0.000 1.136 278 N CA -0.366 52.525 53.050 -0.265 0.000 0.961 278 N CB 1.304 39.355 38.487 -0.727 0.000 1.067 278 N HN 0.448 nan 8.380 nan 0.000 0.468 279 I N 2.675 123.296 120.570 0.085 0.000 2.423 279 I HA -0.269 3.909 4.170 0.012 0.000 0.254 279 I C 0.738 176.906 176.117 0.084 0.000 1.151 279 I CA 1.345 62.754 61.300 0.182 0.000 1.421 279 I CB 0.205 38.275 38.000 0.116 0.000 1.079 279 I HN 0.510 nan 8.210 nan 0.000 0.431 280 D N -0.324 120.077 120.400 0.003 0.000 2.312 280 D HA -0.138 4.509 4.640 0.012 0.000 0.211 280 D C 1.647 178.070 176.300 0.204 0.000 0.964 280 D CA 0.854 54.887 54.000 0.055 0.000 0.877 280 D CB -0.235 40.583 40.800 0.031 0.000 0.924 280 D HN 0.499 nan 8.370 nan 0.000 0.515 281 H N -0.074 119.128 119.070 0.221 0.000 2.551 281 H HA 0.189 4.752 4.556 0.012 0.000 0.266 281 H C 0.902 176.407 175.328 0.295 0.000 0.977 281 H CA 0.039 56.264 56.048 0.295 0.000 1.163 281 H CB 0.054 30.102 29.762 0.477 0.000 1.381 281 H HN 0.137 nan 8.280 nan 0.000 0.581 282 L N 1.763 123.137 121.223 0.251 0.000 2.399 282 L HA 0.273 4.621 4.340 0.012 0.000 0.266 282 L C -1.853 175.054 176.870 0.061 0.000 1.114 282 L CA -2.043 52.841 54.840 0.073 0.000 0.804 282 L CB 0.741 42.683 42.059 -0.195 0.000 1.146 282 L HN -0.068 nan 8.230 nan 0.000 0.451 283 P HA 0.131 nan 4.420 nan 0.000 0.271 283 P C -2.200 175.091 177.300 -0.016 0.000 1.226 283 P CA -1.198 61.910 63.100 0.014 0.000 0.765 283 P CB 0.357 32.060 31.700 0.004 0.000 0.835 284 P HA -0.192 nan 4.420 nan 0.000 0.216 284 P C 1.236 178.521 177.300 -0.024 0.000 1.153 284 P CA 1.486 64.580 63.100 -0.011 0.000 0.858 284 P CB -0.043 31.659 31.700 0.004 0.000 0.789 285 E N -0.502 119.686 120.200 -0.020 0.000 2.171 285 E HA -0.246 4.111 4.350 0.012 0.000 0.197 285 E C 2.132 178.705 176.600 -0.045 0.000 0.997 285 E CA 1.089 57.474 56.400 -0.025 0.000 0.810 285 E CB -0.251 29.438 29.700 -0.019 0.000 0.738 285 E HN 0.476 nan 8.360 nan 0.000 0.467 286 Q N 0.208 119.970 119.800 -0.063 0.000 2.062 286 Q HA -0.052 4.296 4.340 0.012 0.000 0.196 286 Q C 2.473 178.389 176.000 -0.139 0.000 0.967 286 Q CA 0.416 56.156 55.803 -0.105 0.000 0.832 286 Q CB -0.021 28.641 28.738 -0.126 0.000 0.899 286 Q HN 0.285 nan 8.270 nan 0.000 0.442 287 L N 1.053 122.197 121.223 -0.132 0.000 2.054 287 L HA -0.347 4.000 4.340 0.012 0.000 0.220 287 L C 2.320 179.142 176.870 -0.080 0.000 1.081 287 L CA 1.782 56.550 54.840 -0.120 0.000 0.780 287 L CB -0.390 41.631 42.059 -0.063 0.000 0.893 287 L HN 0.215 nan 8.230 nan 0.000 0.438 288 K N -0.281 120.087 120.400 -0.054 0.000 2.057 288 K HA -0.156 4.172 4.320 0.012 0.000 0.207 288 K C 1.950 178.524 176.600 -0.043 0.000 1.049 288 K CA 1.381 57.649 56.287 -0.033 0.000 0.931 288 K CB -0.184 32.301 32.500 -0.025 0.000 0.714 288 K HN 0.326 nan 8.250 nan 0.000 0.440 289 I N 0.810 121.339 120.570 -0.067 0.000 2.353 289 I HA -0.154 4.023 4.170 0.012 0.000 0.248 289 I C 0.317 176.376 176.117 -0.097 0.000 1.119 289 I CA 0.176 61.434 61.300 -0.069 0.000 1.417 289 I CB -0.091 37.866 38.000 -0.071 0.000 1.078 289 I HN 0.029 nan 8.210 nan 0.000 0.421 290 L N 3.009 124.124 121.223 -0.180 0.000 2.638 290 L HA 0.015 4.362 4.340 0.012 0.000 0.273 290 L C 0.400 177.200 176.870 -0.116 0.000 1.147 290 L CA 1.024 55.679 54.840 -0.307 0.000 0.941 290 L CB -0.601 40.997 42.059 -0.768 0.000 1.251 290 L HN 0.059 nan 8.230 nan 0.000 0.479 291 K N 5.043 125.433 120.400 -0.016 0.000 2.098 291 K HA 0.438 4.766 4.320 0.012 0.000 0.257 291 K C -2.268 174.480 176.600 0.247 0.000 0.999 291 K CA -1.804 54.544 56.287 0.103 0.000 0.924 291 K CB 0.392 32.926 32.500 0.056 0.000 1.028 291 K HN 0.229 nan 8.250 nan 0.000 0.466 292 P HA 0.004 nan 4.420 nan 0.000 0.267 292 P C -0.041 177.361 177.300 0.171 0.000 1.205 292 P CA 0.492 63.727 63.100 0.225 0.000 0.765 292 P CB 0.460 32.216 31.700 0.092 0.000 0.828 293 G N 2.652 111.567 108.800 0.191 0.000 2.291 293 G HA2 -0.202 3.765 3.960 0.012 0.000 0.271 293 G HA3 -0.202 3.765 3.960 0.012 0.000 0.271 293 G C 0.201 175.179 174.900 0.131 0.000 1.099 293 G CA -0.241 44.944 45.100 0.142 0.000 0.919 293 G HN 0.462 nan 8.290 nan 0.000 0.496 294 D N -0.166 120.330 120.400 0.161 0.000 2.398 294 D HA 0.213 4.860 4.640 0.012 0.000 0.210 294 D C 0.838 177.186 176.300 0.080 0.000 1.094 294 D CA 0.462 54.516 54.000 0.091 0.000 0.839 294 D CB 0.222 41.041 40.800 0.031 0.000 0.963 294 D HN 0.758 nan 8.370 nan 0.000 0.506 295 K N 1.018 121.490 120.400 0.119 0.000 6.236 295 K HA -0.202 4.126 4.320 0.012 0.000 0.607 295 K C -1.201 175.457 176.600 0.097 0.000 1.570 295 K CA 0.216 56.569 56.287 0.109 0.000 1.551 295 K CB -1.020 31.529 32.500 0.081 0.000 1.812 295 K HN 0.309 nan 8.250 nan 0.000 0.338 296 I N 3.038 123.688 120.570 0.134 0.000 2.608 296 I HA 0.403 4.581 4.170 0.012 0.000 0.295 296 I C -0.633 175.594 176.117 0.184 0.000 1.049 296 I CA -0.483 60.892 61.300 0.124 0.000 1.063 296 I CB 2.181 40.235 38.000 0.091 0.000 1.248 296 I HN 0.494 nan 8.210 nan 0.000 0.424 297 T N 6.915 121.569 114.554 0.166 0.000 2.743 297 T HA 0.435 4.792 4.350 0.012 0.000 0.292 297 T C -1.180 173.680 174.700 0.267 0.000 0.972 297 T CA -0.259 61.959 62.100 0.196 0.000 0.967 297 T CB 0.106 69.043 68.868 0.114 0.000 0.926 297 T HN 0.377 nan 8.240 nan 0.000 0.459 298 F N 4.374 124.437 119.950 0.188 0.000 2.467 298 F HA 0.594 5.128 4.527 0.012 0.000 0.336 298 F C -0.319 175.622 175.800 0.235 0.000 1.123 298 F CA -0.654 57.479 58.000 0.223 0.000 0.964 298 F CB 1.757 40.959 39.000 0.337 0.000 1.136 298 F HN 0.399 nan 8.300 nan 0.000 0.447 299 T N 6.370 120.585 114.554 -0.565 0.000 2.756 299 T HA 0.683 5.040 4.350 0.012 0.000 0.290 299 T C 0.057 174.197 174.700 -0.933 0.000 0.985 299 T CA -0.406 61.355 62.100 -0.565 0.000 0.955 299 T CB 0.978 69.685 68.868 -0.268 0.000 0.930 299 T HN 0.829 nan 8.240 nan 0.000 0.451 300 A N 5.757 128.148 122.820 -0.716 0.000 2.386 300 A HA 0.617 4.944 4.320 0.012 0.000 0.248 300 A C -2.116 175.331 177.584 -0.228 0.000 1.082 300 A CA -1.291 50.519 52.037 -0.377 0.000 0.789 300 A CB -0.179 18.847 19.000 0.042 0.000 1.025 300 A HN 0.526 nan 8.150 nan 0.000 0.490 301 P HA 0.353 nan 4.420 nan 0.000 0.281 301 P C -0.953 176.280 177.300 -0.111 0.000 1.249 301 P CA -0.402 62.581 63.100 -0.194 0.000 0.810 301 P CB 1.106 32.624 31.700 -0.304 0.000 1.008 302 K N 0.954 121.317 120.400 -0.062 0.000 2.469 302 K HA 0.686 5.014 4.320 0.012 0.000 0.254 302 K C -1.797 174.816 176.600 0.022 0.000 0.939 302 K CA -0.909 55.372 56.287 -0.011 0.000 0.812 302 K CB 2.453 34.950 32.500 -0.006 0.000 1.301 302 K HN 0.510 nan 8.250 nan 0.000 0.433 303 A N 3.263 126.118 122.820 0.058 0.000 2.651 303 A HA 0.278 4.606 4.320 0.012 0.000 0.290 303 A C -1.503 176.166 177.584 0.141 0.000 1.185 303 A CA -0.570 51.519 52.037 0.087 0.000 0.746 303 A CB 0.119 19.157 19.000 0.063 0.000 1.213 303 A HN 0.817 nan 8.150 nan 0.000 0.429 304 H N -0.042 119.080 119.070 0.086 0.000 2.511 304 H HA 0.469 5.032 4.556 0.012 0.000 0.346 304 H C 0.792 176.264 175.328 0.241 0.000 1.128 304 H CA 0.662 56.775 56.048 0.108 0.000 1.342 304 H CB 0.896 30.674 29.762 0.026 0.000 1.470 304 H HN 0.772 nan 8.280 nan 0.000 0.546 305 H N 1.973 120.950 119.070 -0.155 0.000 2.604 305 H HA 0.133 4.696 4.556 0.013 0.000 0.273 305 H C -0.127 175.334 175.328 0.222 0.000 0.971 305 H CA 0.650 56.725 56.048 0.044 0.000 1.249 305 H CB 0.202 29.921 29.762 -0.071 0.000 1.449 305 H HN 0.888 nan 8.280 nan 0.000 0.512 306 H N 0.000 119.096 119.070 0.043 0.000 2.539 306 H HA 0.000 4.563 4.556 0.012 0.000 0.296 306 H CA 0.000 56.121 56.048 0.122 0.000 1.023 306 H CB 0.000 29.822 29.762 0.099 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496