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 3kak_1_A DATA FIRST_RESID 27 DATA SEQUENCE PLFDYHRIDQ KLLQNIVYDA LVWSTLNCLL VGDKSVQRSG RVPGVGLVHL DATA SEQUENCE PLSLLPGPFP ESHWKQGCEL APIFNELVDR VSLDGKFLQE SLSRXXXXDE DATA SEQUENCE FTSRLLDIHS KMLQINKXXD IRMGIVRSDY MIDEKTKSLL QIEMNTISTS DATA SEQUENCE FALIGCLMTG LHKSLLSQYG KFLGLNSNRV PANNAVDQSA EALAKAWSEY DATA SEQUENCE NNPRAAILVV VQVEERNMYE QHYISALLRE KHHIRSIRKT LTEIDQEGKI DATA SEQUENCE LPDGTLSVDG QAISVVYFRA GYTPKDYPSE SEWRARLLME QSSAIKCPTI DATA SEQUENCE SYHLVGTKKI QQELAKPGVL ERFVENKDHI AKLRACFAGL WSLEDSDIVK DATA SEQUENCE KAIENPELFV MKPQXXXXXN NIYGDELRET LLKXXXXXXX XXAAYILMQR DATA SEQUENCE IFPATSPAIL VRDGNWDTGH VISEAGIFGT YLRNKDKIII NNESGYMVRT DATA SEQUENCE KISXXXXXXX XXXFGVVDTV YLT 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.172 177.300 -0.213 0.000 1.155 27 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 27 P CB 0.000 31.617 31.700 -0.138 0.000 0.726 28 L N -0.398 120.702 121.223 -0.205 0.000 2.609 28 L HA 0.523 4.867 4.340 0.007 0.000 0.230 28 L C 0.073 176.823 176.870 -0.200 0.000 1.064 28 L CA 0.189 54.911 54.840 -0.197 0.000 0.873 28 L CB 0.423 42.408 42.059 -0.123 0.000 1.139 28 L HN 0.333 nan 8.230 nan 0.000 0.490 29 F N 1.355 121.149 119.950 -0.259 0.000 3.764 29 F HA 0.056 4.587 4.527 0.007 0.000 0.411 29 F C -0.956 174.467 175.800 -0.630 0.000 1.073 29 F CA -1.108 56.680 58.000 -0.353 0.000 1.540 29 F CB 0.827 39.697 39.000 -0.216 0.000 2.372 29 F HN -0.119 nan 8.300 nan 0.000 0.816 30 D N 3.155 123.550 120.400 -0.008 0.000 2.359 30 D HA 0.033 4.677 4.640 0.007 0.000 0.250 30 D C 0.465 176.976 176.300 0.352 0.000 1.264 30 D CA 0.413 54.426 54.000 0.023 0.000 0.911 30 D CB 0.353 41.147 40.800 -0.011 0.000 1.056 30 D HN 0.565 nan 8.370 nan 0.000 0.499 31 Y N 1.871 122.354 120.300 0.304 0.000 2.561 31 Y HA -0.066 4.488 4.550 0.007 0.000 0.291 31 Y C 2.043 178.054 175.900 0.184 0.000 1.141 31 Y CA 0.183 58.361 58.100 0.131 0.000 1.303 31 Y CB 0.136 38.573 38.460 -0.038 0.000 1.015 31 Y HN 0.621 nan 8.280 nan 0.000 0.547 32 H N -0.429 118.767 119.070 0.209 0.000 2.423 32 H HA -0.090 4.470 4.556 0.007 0.000 0.297 32 H C 1.856 177.275 175.328 0.151 0.000 1.075 32 H CA 0.400 56.530 56.048 0.138 0.000 1.342 32 H CB 0.308 30.127 29.762 0.094 0.000 1.395 32 H HN 0.243 nan 8.280 nan 0.000 0.530 33 R N 1.214 121.923 120.500 0.348 0.000 2.105 33 R HA -0.057 4.287 4.340 0.007 0.000 0.239 33 R C 0.974 177.436 176.300 0.271 0.000 1.135 33 R CA 0.362 56.633 56.100 0.285 0.000 0.967 33 R CB -0.821 29.651 30.300 0.287 0.000 0.861 33 R HN 0.291 nan 8.270 nan 0.000 0.442 34 I N 3.000 123.740 120.570 0.283 0.000 2.826 34 I HA -0.155 4.019 4.170 0.007 0.000 0.295 34 I C 0.630 176.776 176.117 0.048 0.000 1.213 34 I CA -0.077 61.283 61.300 0.100 0.000 1.436 34 I CB -0.134 37.750 38.000 -0.194 0.000 1.348 34 I HN 0.121 nan 8.210 nan 0.000 0.570 35 D N 5.300 125.721 120.400 0.034 0.000 2.472 35 D HA -0.094 4.550 4.640 0.007 0.000 0.237 35 D C 1.015 177.315 176.300 0.001 0.000 1.141 35 D CA -0.330 53.687 54.000 0.029 0.000 0.875 35 D CB 0.834 41.651 40.800 0.027 0.000 1.192 35 D HN 0.644 nan 8.370 nan 0.000 0.450 36 Q N 1.933 121.769 119.800 0.060 0.000 2.557 36 Q HA -0.105 4.239 4.340 0.007 0.000 0.217 36 Q C 1.199 177.249 176.000 0.084 0.000 0.978 36 Q CA 0.849 56.738 55.803 0.142 0.000 0.950 36 Q CB 0.181 29.038 28.738 0.199 0.000 0.991 36 Q HN 0.397 nan 8.270 nan 0.000 0.533 37 K N 0.409 120.801 120.400 -0.013 0.000 2.240 37 K HA 0.077 4.401 4.320 0.007 0.000 0.202 37 K C 1.604 178.127 176.600 -0.129 0.000 1.053 37 K CA 0.455 56.721 56.287 -0.036 0.000 0.973 37 K CB -0.109 32.382 32.500 -0.015 0.000 0.924 37 K HN 0.386 nan 8.250 nan 0.000 0.477 38 L N 2.118 123.228 121.223 -0.188 0.000 2.275 38 L HA -0.049 4.295 4.340 0.007 0.000 0.215 38 L C 1.868 178.458 176.870 -0.467 0.000 1.119 38 L CA 1.227 55.867 54.840 -0.334 0.000 0.790 38 L CB -0.128 41.670 42.059 -0.435 0.000 0.919 38 L HN 0.133 nan 8.230 nan 0.000 0.443 39 L N -2.476 118.478 121.223 -0.448 0.000 2.375 39 L HA 0.029 4.373 4.340 0.007 0.000 0.215 39 L C 2.376 178.727 176.870 -0.865 0.000 1.108 39 L CA 0.125 54.549 54.840 -0.694 0.000 0.830 39 L CB -0.924 40.654 42.059 -0.802 0.000 0.959 39 L HN 0.166 nan 8.230 nan 0.000 0.457 40 Q N 1.081 120.519 119.800 -0.604 0.000 2.170 40 Q HA -0.147 4.197 4.340 0.007 0.000 0.203 40 Q C 1.880 177.687 176.000 -0.320 0.000 0.976 40 Q CA 1.401 56.930 55.803 -0.457 0.000 0.858 40 Q CB -0.149 28.550 28.738 -0.065 0.000 0.907 40 Q HN 0.530 nan 8.270 nan 0.000 0.433 41 N N 0.239 118.766 118.700 -0.287 0.000 2.106 41 N HA -0.063 4.681 4.740 0.007 0.000 0.188 41 N C 1.916 177.314 175.510 -0.185 0.000 1.029 41 N CA 0.955 53.901 53.050 -0.174 0.000 0.848 41 N CB -0.298 38.116 38.487 -0.122 0.000 1.007 41 N HN 0.288 nan 8.380 nan 0.000 0.423 42 I N 0.178 120.446 120.570 -0.503 0.000 2.179 42 I HA -0.210 3.964 4.170 0.007 0.000 0.242 42 I C 2.056 177.972 176.117 -0.336 0.000 1.088 42 I CA 0.950 61.885 61.300 -0.607 0.000 1.357 42 I CB -0.743 36.706 38.000 -0.918 0.000 1.051 42 I HN -0.079 nan 8.210 nan 0.000 0.409 43 V N 0.612 120.264 119.914 -0.437 0.000 2.287 43 V HA -0.338 3.786 4.120 0.007 0.000 0.248 43 V C 2.429 178.391 176.094 -0.221 0.000 1.053 43 V CA 2.140 64.205 62.300 -0.392 0.000 1.027 43 V CB -0.854 30.564 31.823 -0.675 0.000 0.646 43 V HN 0.370 nan 8.190 nan 0.000 0.447 44 Y N 1.398 121.547 120.300 -0.252 0.000 2.114 44 Y HA -0.318 4.236 4.550 0.007 0.000 0.282 44 Y C 2.385 178.242 175.900 -0.072 0.000 1.165 44 Y CA 2.328 60.348 58.100 -0.132 0.000 1.148 44 Y CB -0.298 38.104 38.460 -0.096 0.000 0.972 44 Y HN 0.339 nan 8.280 nan 0.000 0.504 45 D N -0.244 120.245 120.400 0.149 0.000 2.178 45 D HA -0.147 4.497 4.640 0.007 0.000 0.201 45 D C 2.199 178.519 176.300 0.033 0.000 0.980 45 D CA 1.316 55.393 54.000 0.129 0.000 0.842 45 D CB -0.524 40.407 40.800 0.218 0.000 0.948 45 D HN 0.491 nan 8.370 nan 0.000 0.472 46 A N 0.181 122.970 122.820 -0.052 0.000 1.969 46 A HA -0.056 4.268 4.320 0.007 0.000 0.218 46 A C 2.268 179.807 177.584 -0.074 0.000 1.169 46 A CA 0.709 52.704 52.037 -0.071 0.000 0.635 46 A CB -0.523 18.389 19.000 -0.148 0.000 0.810 46 A HN 0.203 nan 8.150 nan 0.000 0.445 47 L N -0.826 120.282 121.223 -0.191 0.000 2.131 47 L HA -0.095 4.249 4.340 0.007 0.000 0.206 47 L C 2.497 179.254 176.870 -0.188 0.000 1.087 47 L CA 0.629 55.309 54.840 -0.266 0.000 0.767 47 L CB -0.497 41.342 42.059 -0.367 0.000 0.917 47 L HN 0.225 nan 8.230 nan 0.000 0.441 48 V N -0.626 119.159 119.914 -0.214 0.000 2.233 48 V HA -0.337 3.787 4.120 0.007 0.000 0.247 48 V C 2.127 178.215 176.094 -0.009 0.000 1.050 48 V CA 2.315 64.535 62.300 -0.134 0.000 1.010 48 V CB -0.664 31.088 31.823 -0.119 0.000 0.637 48 V HN 0.594 nan 8.190 nan 0.000 0.444 49 W N 0.913 122.152 121.300 -0.102 0.000 2.318 49 W HA -0.272 4.393 4.660 0.007 0.000 0.313 49 W C 2.817 179.294 176.519 -0.071 0.000 1.221 49 W CA 2.337 59.641 57.345 -0.068 0.000 1.266 49 W CB -0.248 29.181 29.460 -0.052 0.000 1.150 49 W HN 0.160 nan 8.180 nan 0.000 0.496 50 S N -0.441 115.430 115.700 0.285 0.000 2.383 50 S HA -0.227 4.248 4.470 0.007 0.000 0.229 50 S C 1.581 176.177 174.600 -0.008 0.000 1.030 50 S CA 1.985 60.295 58.200 0.183 0.000 1.002 50 S CB -0.853 62.427 63.200 0.133 0.000 0.829 50 S HN 0.374 nan 8.310 nan 0.000 0.467 51 T N 2.601 117.126 114.554 -0.049 0.000 2.770 51 T HA 0.101 4.455 4.350 0.007 0.000 0.263 51 T C 1.755 176.367 174.700 -0.146 0.000 1.039 51 T CA 0.832 62.881 62.100 -0.085 0.000 1.142 51 T CB -0.382 68.438 68.868 -0.081 0.000 0.868 51 T HN 0.245 nan 8.240 nan 0.000 0.435 52 L N 1.065 122.168 121.223 -0.201 0.000 2.275 52 L HA 0.015 4.360 4.340 0.007 0.000 0.215 52 L C 1.939 178.615 176.870 -0.323 0.000 1.119 52 L CA 0.931 55.620 54.840 -0.252 0.000 0.790 52 L CB -0.298 41.595 42.059 -0.278 0.000 0.919 52 L HN 0.292 nan 8.230 nan 0.000 0.443 53 N N -1.608 116.832 118.700 -0.433 0.000 2.187 53 N HA 0.045 4.789 4.740 0.007 0.000 0.212 53 N C 0.221 175.592 175.510 -0.233 0.000 1.152 53 N CA 0.104 52.864 53.050 -0.483 0.000 0.872 53 N CB 0.826 38.656 38.487 -1.094 0.000 1.025 53 N HN 0.161 nan 8.380 nan 0.000 0.514 54 C N 1.446 120.655 119.300 -0.152 0.000 4.454 54 C HA -0.192 4.272 4.460 0.007 0.000 0.301 54 C C 0.434 175.408 174.990 -0.027 0.000 1.366 54 C CA -0.336 58.635 59.018 -0.078 0.000 2.016 54 C CB -2.169 25.557 27.740 -0.023 0.000 1.253 54 C HN 0.358 nan 8.230 nan 0.000 0.770 55 L N 2.146 123.367 121.223 -0.004 0.000 2.480 55 L HA 0.562 4.906 4.340 0.007 0.000 0.243 55 L C 0.027 176.921 176.870 0.039 0.000 1.315 55 L CA 0.759 55.629 54.840 0.050 0.000 1.231 55 L CB -0.586 41.555 42.059 0.137 0.000 1.444 55 L HN 0.418 nan 8.230 nan 0.000 0.409 56 L N 2.080 123.312 121.223 0.017 0.000 2.409 56 L HA 0.799 5.143 4.340 0.007 0.000 0.262 56 L C -0.759 176.149 176.870 0.063 0.000 0.992 56 L CA -0.999 53.837 54.840 -0.006 0.000 0.817 56 L CB 2.304 44.297 42.059 -0.110 0.000 1.350 56 L HN 0.051 nan 8.230 nan 0.000 0.411 57 V N -1.796 118.161 119.914 0.071 0.000 3.078 57 V HA 0.807 4.931 4.120 0.007 0.000 0.311 57 V C 0.251 176.431 176.094 0.143 0.000 1.138 57 V CA -0.870 61.535 62.300 0.174 0.000 1.007 57 V CB 1.523 33.432 31.823 0.144 0.000 1.045 57 V HN 0.779 nan 8.190 nan 0.000 0.432 58 G N 0.697 109.626 108.800 0.216 0.000 2.225 58 G HA2 0.186 4.150 3.960 0.007 0.000 0.245 58 G HA3 0.186 4.150 3.960 0.007 0.000 0.245 58 G C -0.086 174.860 174.900 0.076 0.000 1.249 58 G CA 0.241 45.430 45.100 0.148 0.000 0.919 58 G HN 0.906 nan 8.290 nan 0.000 0.486 59 D N 2.178 122.604 120.400 0.043 0.000 2.434 59 D HA -0.015 4.630 4.640 0.007 0.000 0.252 59 D C 1.696 178.010 176.300 0.024 0.000 1.185 59 D CA -0.078 53.930 54.000 0.014 0.000 0.886 59 D CB 0.738 41.540 40.800 0.003 0.000 1.148 59 D HN 0.491 nan 8.370 nan 0.000 0.483 60 K N 1.768 122.179 120.400 0.019 0.000 2.173 60 K HA -0.203 4.121 4.320 0.007 0.000 0.207 60 K C 1.776 178.383 176.600 0.011 0.000 1.046 60 K CA 1.278 57.577 56.287 0.020 0.000 0.929 60 K CB -0.265 32.242 32.500 0.011 0.000 0.720 60 K HN 0.360 nan 8.250 nan 0.000 0.453 61 S N 0.812 116.513 115.700 0.001 0.000 2.453 61 S HA -0.025 4.449 4.470 0.007 0.000 0.231 61 S C 0.831 175.435 174.600 0.007 0.000 1.005 61 S CA -0.088 58.112 58.200 -0.000 0.000 0.949 61 S CB -0.031 63.165 63.200 -0.006 0.000 0.774 61 S HN 0.036 nan 8.310 nan 0.000 0.510 62 V N 3.088 123.009 119.914 0.013 0.000 2.407 62 V HA 0.299 4.423 4.120 0.007 0.000 0.278 62 V C 0.926 177.032 176.094 0.020 0.000 1.037 62 V CA -0.659 61.651 62.300 0.016 0.000 0.900 62 V CB 1.617 33.452 31.823 0.020 0.000 0.983 62 V HN 0.361 nan 8.190 nan 0.000 0.459 63 Q N 3.363 123.173 119.800 0.017 0.000 2.230 63 Q HA -0.060 4.285 4.340 0.007 0.000 0.202 63 Q C 1.624 177.635 176.000 0.019 0.000 0.963 63 Q CA 1.169 56.981 55.803 0.016 0.000 0.866 63 Q CB 0.141 28.886 28.738 0.011 0.000 0.931 63 Q HN 0.647 nan 8.270 nan 0.000 0.452 64 R N 0.428 120.941 120.500 0.022 0.000 2.317 64 R HA 0.046 4.391 4.340 0.007 0.000 0.208 64 R C 2.130 178.451 176.300 0.036 0.000 0.914 64 R CA 0.567 56.681 56.100 0.024 0.000 1.060 64 R CB 0.090 30.404 30.300 0.023 0.000 1.015 64 R HN 0.163 nan 8.270 nan 0.000 0.498 65 S N -0.528 115.199 115.700 0.046 0.000 2.481 65 S HA -0.039 4.436 4.470 0.007 0.000 0.231 65 S C 1.778 176.426 174.600 0.079 0.000 0.996 65 S CA 0.769 59.014 58.200 0.074 0.000 0.942 65 S CB 0.100 63.346 63.200 0.077 0.000 0.768 65 S HN 0.396 nan 8.310 nan 0.000 0.520 66 G N 0.699 109.526 108.800 0.045 0.000 3.042 66 G HA2 0.274 4.238 3.960 0.007 0.000 0.212 66 G HA3 0.274 4.238 3.960 0.007 0.000 0.212 66 G C 1.381 176.279 174.900 -0.003 0.000 1.166 66 G CA -0.393 44.719 45.100 0.020 0.000 0.767 66 G HN 0.570 nan 8.290 nan 0.000 0.546 67 R N -1.179 119.325 120.500 0.007 0.000 2.551 67 R HA 0.181 4.525 4.340 0.007 0.000 0.202 67 R C -0.247 176.058 176.300 0.008 0.000 0.861 67 R CA -0.011 56.088 56.100 -0.002 0.000 1.018 67 R CB 0.859 31.157 30.300 -0.003 0.000 1.435 67 R HN 0.133 nan 8.270 nan 0.000 0.659 68 V N 4.243 124.173 119.914 0.026 0.000 2.348 68 V HA 0.305 4.429 4.120 0.007 0.000 0.270 68 V C -2.348 173.796 176.094 0.082 0.000 1.037 68 V CA -2.128 60.195 62.300 0.038 0.000 0.872 68 V CB 0.852 32.695 31.823 0.034 0.000 1.002 68 V HN -0.049 nan 8.190 nan 0.000 0.464 69 P HA 0.350 nan 4.420 nan 0.000 0.272 69 P C 1.038 178.455 177.300 0.195 0.000 1.223 69 P CA 0.867 64.104 63.100 0.229 0.000 0.784 69 P CB 0.865 32.647 31.700 0.136 0.000 0.923 70 G N -0.191 108.742 108.800 0.222 0.000 2.175 70 G HA2 -0.114 3.850 3.960 0.007 0.000 0.244 70 G HA3 -0.114 3.850 3.960 0.007 0.000 0.244 70 G C -0.106 174.814 174.900 0.033 0.000 0.982 70 G CA 0.129 45.266 45.100 0.061 0.000 0.641 70 G HN 0.774 nan 8.290 nan 0.000 0.527 71 V N -3.754 116.200 119.914 0.066 0.000 2.925 71 V HA 0.915 5.039 4.120 0.007 0.000 0.311 71 V C 1.045 177.170 176.094 0.052 0.000 1.104 71 V CA 0.101 62.426 62.300 0.043 0.000 0.954 71 V CB 1.397 33.244 31.823 0.040 0.000 1.022 71 V HN 2.163 nan 8.190 nan 0.000 0.427 72 G N 2.562 111.380 108.800 0.030 0.000 2.295 72 G HA2 -0.193 3.772 3.960 0.007 0.000 0.287 72 G HA3 -0.193 3.772 3.960 0.007 0.000 0.287 72 G C -0.395 174.523 174.900 0.030 0.000 1.055 72 G CA 0.723 45.840 45.100 0.029 0.000 0.922 72 G HN 1.071 nan 8.290 nan 0.000 0.503 73 L N -1.016 120.212 121.223 0.007 0.000 2.357 73 L HA 0.856 5.200 4.340 0.007 0.000 0.273 73 L C 0.457 177.316 176.870 -0.019 0.000 1.080 73 L CA -0.938 53.892 54.840 -0.016 0.000 0.803 73 L CB 1.921 43.933 42.059 -0.078 0.000 1.174 73 L HN 0.119 nan 8.230 nan 0.000 0.443 74 V N 0.758 120.656 119.914 -0.025 0.000 3.147 74 V HA 0.305 4.429 4.120 0.007 0.000 0.299 74 V C -1.135 174.928 176.094 -0.052 0.000 1.302 74 V CA -0.735 61.540 62.300 -0.042 0.000 1.015 74 V CB 2.307 34.080 31.823 -0.084 0.000 1.086 74 V HN 0.934 nan 8.190 nan 0.000 0.437 75 H N 4.626 123.687 119.070 -0.016 0.000 2.790 75 H HA 0.449 5.009 4.556 0.007 0.000 0.358 75 H C -0.088 175.238 175.328 -0.005 0.000 1.103 75 H CA -0.668 55.372 56.048 -0.014 0.000 1.426 75 H CB 0.304 30.058 29.762 -0.014 0.000 1.424 75 H HN 0.454 nan 8.280 nan 0.000 0.599 76 L N 3.384 124.616 121.223 0.014 0.000 2.578 76 L HA 0.055 4.399 4.340 0.007 0.000 0.279 76 L C -1.922 174.944 176.870 -0.007 0.000 1.227 76 L CA -1.321 53.496 54.840 -0.038 0.000 0.900 76 L CB -0.387 41.642 42.059 -0.051 0.000 1.144 76 L HN 0.744 nan 8.230 nan 0.000 0.496 77 P HA 0.170 nan 4.420 nan 0.000 0.266 77 P C -0.921 176.407 177.300 0.047 0.000 1.195 77 P CA 0.004 63.109 63.100 0.008 0.000 0.768 77 P CB 0.705 32.394 31.700 -0.018 0.000 0.838 78 L N 0.004 121.282 121.223 0.092 0.000 2.518 78 L HA 0.724 5.068 4.340 0.007 0.000 0.257 78 L C -0.610 176.302 176.870 0.071 0.000 0.980 78 L CA -0.712 54.164 54.840 0.061 0.000 0.837 78 L CB 1.895 43.981 42.059 0.045 0.000 1.410 78 L HN 0.081 nan 8.230 nan 0.000 0.410 79 S N 0.800 116.553 115.700 0.088 0.000 2.554 79 S HA 0.472 4.946 4.470 0.007 0.000 0.278 79 S C 0.648 175.319 174.600 0.118 0.000 1.242 79 S CA -0.487 57.774 58.200 0.102 0.000 1.051 79 S CB 1.006 64.289 63.200 0.138 0.000 0.986 79 S HN 0.829 nan 8.310 nan 0.000 0.502 80 L N 5.599 126.806 121.223 -0.027 0.000 2.156 80 L HA 0.427 4.771 4.340 0.007 0.000 0.208 80 L C -0.317 176.390 176.870 -0.271 0.000 1.095 80 L CA 1.654 56.414 54.840 -0.133 0.000 0.770 80 L CB -0.116 41.785 42.059 -0.262 0.000 0.914 80 L HN 0.651 nan 8.230 nan 0.000 0.439 81 L N -0.180 120.743 121.223 -0.500 0.000 2.434 81 L HA 0.474 4.819 4.340 0.007 0.000 0.260 81 L C -2.500 173.966 176.870 -0.673 0.000 0.983 81 L CA -1.959 52.342 54.840 -0.898 0.000 0.820 81 L CB 2.041 43.384 42.059 -1.194 0.000 1.361 81 L HN -0.207 nan 8.230 nan 0.000 0.410 82 P HA 0.179 nan 4.420 nan 0.000 0.274 82 P C -0.505 176.907 177.300 0.187 0.000 1.237 82 P CA -0.142 62.885 63.100 -0.122 0.000 0.793 82 P CB 1.231 32.941 31.700 0.016 0.000 0.977 83 G N 1.339 110.267 108.800 0.213 0.000 2.462 83 G HA2 0.579 4.543 3.960 0.007 0.000 0.319 83 G HA3 0.579 4.543 3.960 0.007 0.000 0.319 83 G C -2.792 172.233 174.900 0.208 0.000 1.171 83 G CA -1.706 43.521 45.100 0.211 0.000 0.920 83 G HN 0.306 nan 8.290 nan 0.000 0.499 84 P HA 0.450 nan 4.420 nan 0.000 0.284 84 P C -1.349 176.084 177.300 0.223 0.000 1.253 84 P CA -0.359 62.853 63.100 0.187 0.000 0.800 84 P CB 1.011 32.764 31.700 0.088 0.000 0.961 85 F N 3.691 123.651 119.950 0.017 0.000 2.607 85 F HA 0.410 4.941 4.527 0.007 0.000 0.322 85 F C -2.685 173.096 175.800 -0.031 0.000 1.176 85 F CA -2.614 55.392 58.000 0.011 0.000 0.977 85 F CB 1.929 40.942 39.000 0.021 0.000 1.242 85 F HN 0.185 nan 8.300 nan 0.000 0.465 86 P HA 0.006 nan 4.420 nan 0.000 0.262 86 P C 0.678 178.045 177.300 0.110 0.000 1.182 86 P CA 0.487 63.512 63.100 -0.125 0.000 0.761 86 P CB 0.702 32.118 31.700 -0.474 0.000 0.795 87 E N 2.214 122.472 120.200 0.095 0.000 2.136 87 E HA -0.276 4.079 4.350 0.007 0.000 0.202 87 E C 1.612 178.341 176.600 0.215 0.000 1.019 87 E CA 2.289 58.778 56.400 0.148 0.000 0.819 87 E CB -0.074 29.665 29.700 0.065 0.000 0.739 87 E HN 0.562 nan 8.360 nan 0.000 0.458 88 S N -0.002 115.789 115.700 0.151 0.000 2.356 88 S HA -0.201 4.274 4.470 0.007 0.000 0.223 88 S C 1.819 176.594 174.600 0.291 0.000 1.032 88 S CA 1.447 59.759 58.200 0.186 0.000 1.005 88 S CB -0.673 62.620 63.200 0.156 0.000 0.867 88 S HN 0.361 nan 8.310 nan 0.000 0.449 89 H N -0.311 118.833 119.070 0.123 0.000 2.457 89 H HA 0.078 4.639 4.556 0.008 0.000 0.294 89 H C 1.685 177.209 175.328 0.327 0.000 1.064 89 H CA 0.735 56.858 56.048 0.126 0.000 1.330 89 H CB -0.567 29.186 29.762 -0.016 0.000 1.395 89 H HN 0.561 nan 8.280 nan 0.000 0.541 90 W N 2.091 123.637 121.300 0.411 0.000 2.388 90 W HA -0.147 4.518 4.660 0.008 0.000 0.294 90 W C 1.498 178.047 176.519 0.051 0.000 1.212 90 W CA 1.163 58.618 57.345 0.184 0.000 1.271 90 W CB 0.057 29.561 29.460 0.073 0.000 1.126 90 W HN 0.175 nan 8.180 nan 0.000 0.535 91 K N 0.194 120.707 120.400 0.188 0.000 2.057 91 K HA -0.284 4.040 4.320 0.007 0.000 0.207 91 K C 2.087 178.664 176.600 -0.038 0.000 1.049 91 K CA 1.860 58.183 56.287 0.061 0.000 0.931 91 K CB -0.600 31.958 32.500 0.097 0.000 0.714 91 K HN 0.213 nan 8.250 nan 0.000 0.440 92 Q N 0.309 120.094 119.800 -0.025 0.000 2.045 92 Q HA -0.181 4.164 4.340 0.007 0.000 0.206 92 Q C 2.086 177.965 176.000 -0.202 0.000 0.991 92 Q CA 2.090 57.836 55.803 -0.095 0.000 0.851 92 Q CB -0.339 28.343 28.738 -0.094 0.000 0.911 92 Q HN 0.398 nan 8.270 nan 0.000 0.418 93 G N 0.120 108.722 108.800 -0.331 0.000 2.418 93 G HA2 -0.295 3.669 3.960 0.007 0.000 0.217 93 G HA3 -0.295 3.669 3.960 0.007 0.000 0.217 93 G C 1.536 176.259 174.900 -0.294 0.000 1.158 93 G CA 0.925 45.726 45.100 -0.499 0.000 0.771 93 G HN 0.516 nan 8.290 nan 0.000 0.545 94 C N 0.964 120.056 119.300 -0.347 0.000 2.385 94 C HA -0.104 4.360 4.460 0.007 0.000 0.275 94 C C 2.839 177.780 174.990 -0.082 0.000 1.207 94 C CA 1.417 60.314 59.018 -0.202 0.000 1.760 94 C CB -0.873 26.758 27.740 -0.181 0.000 2.051 94 C HN 0.641 nan 8.230 nan 0.000 0.467 95 E N 0.095 120.247 120.200 -0.080 0.000 2.216 95 E HA -0.113 4.241 4.350 0.007 0.000 0.192 95 E C 1.831 178.377 176.600 -0.090 0.000 0.988 95 E CA 0.584 56.944 56.400 -0.066 0.000 0.834 95 E CB -0.268 29.393 29.700 -0.066 0.000 0.772 95 E HN 0.408 nan 8.360 nan 0.000 0.479 96 L N 1.294 122.476 121.223 -0.067 0.000 2.187 96 L HA -0.159 4.185 4.340 0.007 0.000 0.213 96 L C 2.323 179.250 176.870 0.096 0.000 1.100 96 L CA 1.449 56.282 54.840 -0.013 0.000 0.765 96 L CB -1.103 41.076 42.059 0.201 0.000 0.904 96 L HN 0.094 nan 8.230 nan 0.000 0.437 97 A N 0.475 123.356 122.820 0.102 0.000 1.865 97 A HA -0.125 4.199 4.320 0.007 0.000 0.217 97 A C -0.062 177.602 177.584 0.133 0.000 1.191 97 A CA 1.890 54.022 52.037 0.158 0.000 0.623 97 A CB -1.878 17.188 19.000 0.111 0.000 0.826 97 A HN 0.378 nan 8.150 nan 0.000 0.444 98 P HA -0.025 nan 4.420 nan 0.000 0.222 98 P C 1.397 178.696 177.300 -0.002 0.000 1.153 98 P CA 0.718 63.862 63.100 0.074 0.000 0.798 98 P CB -0.171 31.568 31.700 0.065 0.000 0.796 99 I N -1.568 118.920 120.570 -0.137 0.000 2.142 99 I HA -0.255 3.919 4.170 0.007 0.000 0.240 99 I C 2.268 178.256 176.117 -0.214 0.000 1.078 99 I CA 1.523 62.654 61.300 -0.281 0.000 1.343 99 I CB -0.852 36.829 38.000 -0.532 0.000 1.046 99 I HN -0.190 nan 8.210 nan 0.000 0.405 100 F N 1.483 121.404 119.950 -0.049 0.000 2.126 100 F HA -0.232 4.299 4.527 0.006 0.000 0.299 100 F C 2.409 178.145 175.800 -0.107 0.000 1.096 100 F CA 1.396 59.368 58.000 -0.046 0.000 1.255 100 F CB -0.960 38.032 39.000 -0.013 0.000 0.997 100 F HN 0.124 nan 8.300 nan 0.000 0.479 101 N N 0.190 118.932 118.700 0.070 0.000 2.061 101 N HA -0.216 4.528 4.740 0.007 0.000 0.193 101 N C 1.939 177.231 175.510 -0.364 0.000 1.030 101 N CA 1.585 54.561 53.050 -0.123 0.000 0.856 101 N CB -0.545 37.946 38.487 0.007 0.000 1.023 101 N HN 0.251 nan 8.380 nan 0.000 0.424 102 E N 0.698 120.794 120.200 -0.174 0.000 2.107 102 E HA -0.050 4.304 4.350 0.007 0.000 0.191 102 E C 1.920 178.454 176.600 -0.110 0.000 0.982 102 E CA 0.370 56.699 56.400 -0.118 0.000 0.809 102 E CB -0.426 29.307 29.700 0.055 0.000 0.756 102 E HN 0.278 nan 8.360 nan 0.000 0.459 103 L N -0.231 120.941 121.223 -0.085 0.000 2.012 103 L HA -0.137 4.208 4.340 0.007 0.000 0.210 103 L C 2.198 178.975 176.870 -0.155 0.000 1.073 103 L CA 1.593 56.390 54.840 -0.072 0.000 0.748 103 L CB -0.643 41.393 42.059 -0.038 0.000 0.891 103 L HN 0.086 nan 8.230 nan 0.000 0.431 104 V N 0.056 119.848 119.914 -0.203 0.000 2.332 104 V HA -0.347 3.778 4.120 0.007 0.000 0.248 104 V C 2.326 178.087 176.094 -0.556 0.000 1.055 104 V CA 2.171 64.238 62.300 -0.388 0.000 1.038 104 V CB -0.857 30.695 31.823 -0.452 0.000 0.651 104 V HN 0.590 nan 8.190 nan 0.000 0.450 105 D N -0.620 119.492 120.400 -0.480 0.000 2.117 105 D HA -0.181 4.463 4.640 0.007 0.000 0.198 105 D C 2.299 178.549 176.300 -0.083 0.000 0.982 105 D CA 1.138 54.984 54.000 -0.256 0.000 0.828 105 D CB -0.035 40.700 40.800 -0.107 0.000 0.967 105 D HN 0.195 nan 8.370 nan 0.000 0.464 106 R N -0.159 120.301 120.500 -0.066 0.000 2.082 106 R HA -0.111 4.234 4.340 0.007 0.000 0.234 106 R C 2.230 178.525 176.300 -0.007 0.000 1.136 106 R CA 1.503 57.619 56.100 0.026 0.000 0.935 106 R CB -0.721 29.630 30.300 0.085 0.000 0.842 106 R HN 0.094 nan 8.270 nan 0.000 0.430 107 V N 0.773 120.549 119.914 -0.230 0.000 2.324 107 V HA -0.294 3.830 4.120 0.007 0.000 0.250 107 V C 2.307 178.330 176.094 -0.119 0.000 1.060 107 V CA 2.130 64.181 62.300 -0.414 0.000 1.042 107 V CB -0.991 30.485 31.823 -0.578 0.000 0.650 107 V HN 0.631 nan 8.190 nan 0.000 0.450 108 S N 0.298 115.934 115.700 -0.107 0.000 2.419 108 S HA -0.091 4.383 4.470 0.007 0.000 0.233 108 S C 1.832 176.513 174.600 0.135 0.000 1.016 108 S CA 1.316 59.527 58.200 0.019 0.000 0.974 108 S CB -0.689 62.543 63.200 0.053 0.000 0.786 108 S HN 0.570 nan 8.310 nan 0.000 0.492 109 L N 0.977 122.280 121.223 0.133 0.000 2.465 109 L HA 0.146 4.490 4.340 0.007 0.000 0.224 109 L C 0.671 177.649 176.870 0.179 0.000 1.145 109 L CA 0.537 55.475 54.840 0.162 0.000 0.834 109 L CB -0.369 41.776 42.059 0.144 0.000 0.944 109 L HN 0.259 nan 8.230 nan 0.000 0.451 110 D N 0.202 120.723 120.400 0.202 0.000 2.499 110 D HA 0.157 4.802 4.640 0.007 0.000 0.225 110 D C 1.110 177.583 176.300 0.287 0.000 1.124 110 D CA -0.007 54.146 54.000 0.256 0.000 0.938 110 D CB 1.442 42.448 40.800 0.344 0.000 1.014 110 D HN 0.071 nan 8.370 nan 0.000 0.517 111 G N 2.699 111.669 108.800 0.283 0.000 2.408 111 G HA2 -0.246 3.718 3.960 0.007 0.000 0.217 111 G HA3 -0.246 3.718 3.960 0.007 0.000 0.217 111 G C 1.506 176.585 174.900 0.299 0.000 1.150 111 G CA 0.624 45.960 45.100 0.394 0.000 0.776 111 G HN 0.366 nan 8.290 nan 0.000 0.542 112 K N -0.218 120.308 120.400 0.211 0.000 2.001 112 K HA 0.040 4.364 4.320 0.007 0.000 0.208 112 K C 2.065 178.775 176.600 0.183 0.000 1.048 112 K CA 1.042 57.426 56.287 0.161 0.000 0.932 112 K CB -0.491 32.089 32.500 0.134 0.000 0.715 112 K HN 0.241 nan 8.250 nan 0.000 0.437 113 F N 2.166 122.179 119.950 0.104 0.000 2.087 113 F HA -0.253 4.276 4.527 0.004 0.000 0.299 113 F C 1.656 177.484 175.800 0.047 0.000 1.100 113 F CA 1.559 59.622 58.000 0.105 0.000 1.226 113 F CB -0.311 38.810 39.000 0.203 0.000 0.983 113 F HN -0.095 nan 8.300 nan 0.000 0.479 114 L N -0.302 120.897 121.223 -0.039 0.000 1.994 114 L HA -0.233 4.111 4.340 0.007 0.000 0.208 114 L C 2.703 179.445 176.870 -0.213 0.000 1.071 114 L CA 1.364 56.060 54.840 -0.240 0.000 0.745 114 L CB -1.009 40.920 42.059 -0.218 0.000 0.892 114 L HN 0.201 nan 8.230 nan 0.000 0.431 115 Q N -0.217 119.554 119.800 -0.048 0.000 2.084 115 Q HA -0.217 4.127 4.340 0.007 0.000 0.202 115 Q C 2.127 178.086 176.000 -0.068 0.000 0.978 115 Q CA 1.317 57.113 55.803 -0.012 0.000 0.844 115 Q CB -0.184 28.606 28.738 0.086 0.000 0.898 115 Q HN 0.472 nan 8.270 nan 0.000 0.426 116 E N 0.435 120.590 120.200 -0.074 0.000 2.017 116 E HA -0.123 4.231 4.350 0.007 0.000 0.193 116 E C 2.090 178.599 176.600 -0.151 0.000 0.997 116 E CA 1.166 57.516 56.400 -0.083 0.000 0.804 116 E CB 0.137 29.814 29.700 -0.038 0.000 0.757 116 E HN 0.183 nan 8.360 nan 0.000 0.448 117 S N 0.818 116.346 115.700 -0.286 0.000 2.372 117 S HA -0.194 4.281 4.470 0.007 0.000 0.227 117 S C 2.067 176.536 174.600 -0.219 0.000 1.044 117 S CA 1.389 59.392 58.200 -0.328 0.000 1.050 117 S CB -0.248 62.566 63.200 -0.644 0.000 0.901 117 S HN 0.236 nan 8.310 nan 0.000 0.447 118 L N 1.203 122.301 121.223 -0.208 0.000 2.416 118 L HA 0.114 4.458 4.340 0.007 0.000 0.216 118 L C 1.113 177.914 176.870 -0.114 0.000 1.098 118 L CA 0.270 55.016 54.840 -0.157 0.000 0.840 118 L CB -0.124 41.832 42.059 -0.172 0.000 0.981 118 L HN 0.217 nan 8.230 nan 0.000 0.462 119 S N 0.230 115.869 115.700 -0.102 0.000 3.983 119 S HA 0.317 4.791 4.470 0.007 0.000 0.194 119 S C 0.346 174.908 174.600 -0.063 0.000 1.464 119 S CA -0.626 57.528 58.200 -0.077 0.000 1.021 119 S CB -0.190 62.972 63.200 -0.064 0.000 1.424 119 S HN 0.096 nan 8.310 nan 0.000 0.473 126 E N 2.156 122.365 120.200 0.015 0.000 2.077 126 E HA -0.150 4.205 4.350 0.007 0.000 0.193 126 E C 1.435 178.009 176.600 -0.044 0.000 0.989 126 E CA 0.732 57.115 56.400 -0.027 0.000 0.800 126 E CB -0.015 29.682 29.700 -0.004 0.000 0.746 126 E HN 0.568 nan 8.360 nan 0.000 0.452 127 F N 1.578 121.486 119.950 -0.070 0.000 2.025 127 F HA -0.270 4.261 4.527 0.006 0.000 0.297 127 F C 2.613 178.349 175.800 -0.106 0.000 1.132 127 F CA 2.113 60.093 58.000 -0.034 0.000 1.191 127 F CB -0.869 38.144 39.000 0.021 0.000 0.963 127 F HN -0.048 nan 8.300 nan 0.000 0.481 128 T N -0.485 114.024 114.554 -0.074 0.000 2.759 128 T HA -0.212 4.142 4.350 0.007 0.000 0.269 128 T C 2.251 176.781 174.700 -0.283 0.000 1.042 128 T CA 1.873 63.847 62.100 -0.210 0.000 1.140 128 T CB -0.564 68.264 68.868 -0.066 0.000 0.864 128 T HN 0.519 nan 8.240 nan 0.000 0.455 129 S N 1.096 116.652 115.700 -0.240 0.000 2.395 129 S HA -0.022 4.452 4.470 0.007 0.000 0.225 129 S C 2.088 176.484 174.600 -0.340 0.000 1.027 129 S CA 0.294 58.352 58.200 -0.235 0.000 0.965 129 S CB -0.207 62.889 63.200 -0.172 0.000 0.812 129 S HN 0.272 nan 8.310 nan 0.000 0.482 130 R N 1.525 121.714 120.500 -0.518 0.000 2.127 130 R HA 0.140 4.484 4.340 0.007 0.000 0.238 130 R C 2.259 178.169 176.300 -0.651 0.000 1.134 130 R CA 1.057 56.657 56.100 -0.833 0.000 0.975 130 R CB -1.400 27.892 30.300 -1.680 0.000 0.865 130 R HN 0.497 nan 8.270 nan 0.000 0.447 131 L N 0.121 121.014 121.223 -0.551 0.000 2.072 131 L HA -0.100 4.245 4.340 0.007 0.000 0.205 131 L C 2.431 179.166 176.870 -0.226 0.000 1.079 131 L CA 0.864 55.476 54.840 -0.380 0.000 0.752 131 L CB -0.469 41.262 42.059 -0.546 0.000 0.906 131 L HN 0.078 nan 8.230 nan 0.000 0.436 132 L N -0.271 120.823 121.223 -0.216 0.000 2.046 132 L HA -0.238 4.106 4.340 0.007 0.000 0.208 132 L C 2.115 178.954 176.870 -0.050 0.000 1.077 132 L CA 1.204 55.986 54.840 -0.098 0.000 0.747 132 L CB -0.617 41.373 42.059 -0.114 0.000 0.896 132 L HN 0.246 nan 8.230 nan 0.000 0.432 133 D N 0.416 120.739 120.400 -0.129 0.000 2.154 133 D HA -0.269 4.376 4.640 0.007 0.000 0.190 133 D C 2.118 178.382 176.300 -0.061 0.000 1.003 133 D CA 1.702 55.634 54.000 -0.112 0.000 0.849 133 D CB -0.244 40.449 40.800 -0.179 0.000 0.942 133 D HN 0.298 nan 8.370 nan 0.000 0.446 134 I N -0.230 120.312 120.570 -0.047 0.000 2.315 134 I HA -0.244 3.930 4.170 0.007 0.000 0.248 134 I C 2.403 178.549 176.117 0.047 0.000 1.117 134 I CA 1.043 62.352 61.300 0.016 0.000 1.404 134 I CB -0.354 37.683 38.000 0.061 0.000 1.071 134 I HN 0.246 nan 8.210 nan 0.000 0.419 135 H N 0.815 119.861 119.070 -0.040 0.000 2.357 135 H HA -0.128 4.432 4.556 0.006 0.000 0.301 135 H C 2.337 177.659 175.328 -0.011 0.000 1.082 135 H CA 1.817 57.855 56.048 -0.018 0.000 1.342 135 H CB 0.298 30.040 29.762 -0.034 0.000 1.389 135 H HN 0.200 nan 8.280 nan 0.000 0.511 136 S N 1.006 116.636 115.700 -0.116 0.000 2.351 136 S HA -0.154 4.321 4.470 0.007 0.000 0.220 136 S C 2.042 176.572 174.600 -0.115 0.000 1.035 136 S CA 1.432 59.547 58.200 -0.142 0.000 1.031 136 S CB -0.141 63.019 63.200 -0.067 0.000 0.928 136 S HN 0.463 nan 8.310 nan 0.000 0.433 137 K N 0.480 120.840 120.400 -0.066 0.000 2.052 137 K HA -0.194 4.130 4.320 0.007 0.000 0.215 137 K C 2.142 178.718 176.600 -0.041 0.000 1.053 137 K CA 1.532 57.796 56.287 -0.040 0.000 0.934 137 K CB -0.392 32.100 32.500 -0.014 0.000 0.717 137 K HN 0.288 nan 8.250 nan 0.000 0.450 138 M N 0.337 119.907 119.600 -0.050 0.000 2.117 138 M HA -0.114 4.370 4.480 0.007 0.000 0.262 138 M C 2.242 178.499 176.300 -0.071 0.000 1.065 138 M CA 1.308 56.584 55.300 -0.040 0.000 1.114 138 M CB -1.020 31.571 32.600 -0.016 0.000 1.361 138 M HN 0.068 nan 8.290 nan 0.000 0.408 139 L N 0.479 121.613 121.223 -0.149 0.000 2.012 139 L HA -0.187 4.157 4.340 0.007 0.000 0.210 139 L C 2.284 179.113 176.870 -0.069 0.000 1.073 139 L CA 1.774 56.532 54.840 -0.136 0.000 0.748 139 L CB -1.310 40.619 42.059 -0.217 0.000 0.891 139 L HN 0.442 nan 8.230 nan 0.000 0.431 140 Q N -1.688 118.074 119.800 -0.063 0.000 2.576 140 Q HA -0.110 4.234 4.340 0.007 0.000 0.218 140 Q C 0.859 176.846 176.000 -0.022 0.000 0.983 140 Q CA 0.703 56.483 55.803 -0.038 0.000 0.920 140 Q CB 0.132 28.848 28.738 -0.037 0.000 0.973 140 Q HN 0.417 nan 8.270 nan 0.000 0.528 141 I N -1.437 119.122 120.570 -0.019 0.000 4.245 141 I HA -0.007 4.167 4.170 0.007 0.000 0.352 141 I C -0.552 175.564 176.117 -0.001 0.000 1.298 141 I CA -0.141 61.156 61.300 -0.006 0.000 1.147 141 I CB 0.554 38.552 38.000 -0.003 0.000 1.880 141 I HN -0.043 nan 8.210 nan 0.000 0.665 142 N N 2.162 120.859 118.700 -0.004 0.000 2.701 142 N HA -0.257 4.487 4.740 0.007 0.000 0.257 142 N C 0.300 175.819 175.510 0.014 0.000 0.969 142 N CA 1.302 54.355 53.050 0.004 0.000 0.786 142 N CB -0.428 38.063 38.487 0.006 0.000 0.917 142 N HN 0.598 nan 8.380 nan 0.000 0.541 147 I N 2.127 122.728 120.570 0.051 0.000 2.336 147 I HA 0.463 4.638 4.170 0.007 0.000 0.292 147 I C 0.194 176.347 176.117 0.060 0.000 0.991 147 I CA -0.472 60.857 61.300 0.049 0.000 1.227 147 I CB 1.368 39.401 38.000 0.055 0.000 1.366 147 I HN 0.069 nan 8.210 nan 0.000 0.466 148 R N 7.156 127.698 120.500 0.069 0.000 2.621 148 R HA 0.725 5.070 4.340 0.007 0.000 0.292 148 R C -0.804 175.549 176.300 0.090 0.000 0.969 148 R CA -0.673 55.471 56.100 0.075 0.000 0.887 148 R CB 2.728 33.142 30.300 0.189 0.000 1.180 148 R HN 0.698 nan 8.270 nan 0.000 0.450 149 M N -0.061 119.548 119.600 0.016 0.000 2.631 149 M HA 0.819 5.303 4.480 0.007 0.000 0.288 149 M C -1.048 175.285 176.300 0.056 0.000 1.260 149 M CA -0.769 54.592 55.300 0.100 0.000 0.842 149 M CB 2.707 35.337 32.600 0.049 0.000 1.743 149 M HN 0.586 nan 8.290 nan 0.000 0.461 150 G N 1.495 110.446 108.800 0.252 0.000 2.706 150 G HA2 0.737 4.702 3.960 0.007 0.000 0.297 150 G HA3 0.737 4.702 3.960 0.007 0.000 0.297 150 G C -1.889 173.139 174.900 0.213 0.000 1.403 150 G CA -0.850 44.405 45.100 0.258 0.000 0.954 150 G HN 0.795 nan 8.290 nan 0.000 0.500 151 I N 2.018 122.696 120.570 0.181 0.000 2.466 151 I HA 0.411 4.585 4.170 0.007 0.000 0.279 151 I C 0.065 176.303 176.117 0.201 0.000 1.033 151 I CA -0.928 60.468 61.300 0.161 0.000 1.123 151 I CB 1.568 39.622 38.000 0.090 0.000 1.237 151 I HN 0.448 nan 8.210 nan 0.000 0.460 152 V N 3.097 123.141 119.914 0.217 0.000 3.155 152 V HA 0.726 4.850 4.120 0.007 0.000 0.313 152 V C -0.750 175.434 176.094 0.149 0.000 1.162 152 V CA -0.862 61.530 62.300 0.153 0.000 1.048 152 V CB 2.378 34.259 31.823 0.097 0.000 1.092 152 V HN 0.773 nan 8.190 nan 0.000 0.447 153 R N 0.747 121.234 120.500 -0.022 0.000 2.564 153 R HA 0.611 4.955 4.340 0.007 0.000 0.284 153 R C -1.341 174.774 176.300 -0.308 0.000 1.031 153 R CA -0.170 55.812 56.100 -0.196 0.000 0.904 153 R CB 2.150 32.260 30.300 -0.317 0.000 1.199 153 R HN 1.014 nan 8.270 nan 0.000 0.443 154 S N 2.720 118.191 115.700 -0.383 0.000 2.438 154 S HA 0.312 4.786 4.470 0.007 0.000 0.316 154 S C -1.086 173.106 174.600 -0.680 0.000 1.084 154 S CA -0.726 57.104 58.200 -0.616 0.000 1.107 154 S CB 0.814 63.564 63.200 -0.750 0.000 0.981 154 S HN 0.493 nan 8.310 nan 0.000 0.466 155 D N 3.544 123.555 120.400 -0.649 0.000 2.198 155 D HA 0.414 5.058 4.640 0.007 0.000 0.245 155 D C -0.900 175.053 176.300 -0.579 0.000 1.079 155 D CA 0.204 53.938 54.000 -0.442 0.000 0.854 155 D CB 0.847 41.490 40.800 -0.261 0.000 1.148 155 D HN 0.484 nan 8.370 nan 0.000 0.456 156 Y N 0.496 120.791 120.300 -0.009 0.000 2.570 156 Y HA 0.589 5.143 4.550 0.006 0.000 0.345 156 Y C 0.294 176.282 175.900 0.146 0.000 1.014 156 Y CA -0.918 57.223 58.100 0.068 0.000 1.063 156 Y CB 1.729 40.266 38.460 0.129 0.000 1.272 156 Y HN 0.060 nan 8.280 nan 0.000 0.477 157 M N 2.227 122.026 119.600 0.331 0.000 2.484 157 M HA 0.479 4.964 4.480 0.007 0.000 0.289 157 M C -1.355 175.082 176.300 0.228 0.000 1.206 157 M CA -0.608 54.858 55.300 0.276 0.000 0.892 157 M CB 2.733 35.435 32.600 0.170 0.000 1.712 157 M HN 0.455 nan 8.290 nan 0.000 0.462 158 I N 1.585 122.254 120.570 0.166 0.000 2.441 158 I HA 0.110 4.284 4.170 0.007 0.000 0.287 158 I C -0.328 175.848 176.117 0.098 0.000 1.049 158 I CA 0.023 61.371 61.300 0.079 0.000 1.381 158 I CB 0.753 38.716 38.000 -0.062 0.000 1.409 158 I HN 0.595 nan 8.210 nan 0.000 0.523 159 D N 5.350 125.812 120.400 0.103 0.000 2.278 159 D HA 0.131 4.775 4.640 0.007 0.000 0.245 159 D C 0.530 176.905 176.300 0.125 0.000 1.052 159 D CA -0.362 53.716 54.000 0.129 0.000 0.834 159 D CB 1.398 42.278 40.800 0.133 0.000 1.194 159 D HN 0.311 nan 8.370 nan 0.000 0.481 160 E N 2.471 122.760 120.200 0.149 0.000 2.482 160 E HA -0.078 4.276 4.350 0.007 0.000 0.196 160 E C 1.037 177.656 176.600 0.031 0.000 1.047 160 E CA 0.403 56.849 56.400 0.078 0.000 0.869 160 E CB 0.237 29.975 29.700 0.064 0.000 0.836 160 E HN 0.592 nan 8.360 nan 0.000 0.520 161 K N 0.433 120.877 120.400 0.074 0.000 2.056 161 K HA -0.054 4.270 4.320 0.007 0.000 0.205 161 K C 2.069 178.685 176.600 0.027 0.000 1.035 161 K CA 1.531 57.820 56.287 0.003 0.000 0.955 161 K CB -0.032 32.484 32.500 0.026 0.000 0.769 161 K HN 0.079 nan 8.250 nan 0.000 0.447 162 T N -1.344 113.250 114.554 0.065 0.000 3.085 162 T HA 0.069 4.423 4.350 0.007 0.000 0.263 162 T C 0.531 175.264 174.700 0.056 0.000 1.127 162 T CA 0.696 62.829 62.100 0.056 0.000 1.103 162 T CB -0.069 68.837 68.868 0.064 0.000 0.921 162 T HN 0.249 nan 8.240 nan 0.000 0.510 163 K N 0.445 120.886 120.400 0.069 0.000 3.209 163 K HA -0.117 4.207 4.320 0.007 0.000 0.289 163 K C 0.007 176.698 176.600 0.153 0.000 1.191 163 K CA 0.662 57.010 56.287 0.101 0.000 0.851 163 K CB -2.224 30.325 32.500 0.082 0.000 1.242 163 K HN 0.500 nan 8.250 nan 0.000 0.480 164 S N -0.259 115.477 115.700 0.060 0.000 2.632 164 S HA 0.486 4.961 4.470 0.007 0.000 0.271 164 S C -0.342 174.186 174.600 -0.120 0.000 1.260 164 S CA -0.791 57.368 58.200 -0.068 0.000 1.010 164 S CB 0.930 64.114 63.200 -0.027 0.000 0.965 164 S HN 0.306 nan 8.310 nan 0.000 0.534 165 L N 4.162 125.189 121.223 -0.326 0.000 2.369 165 L HA 0.455 4.799 4.340 0.007 0.000 0.279 165 L C -1.267 175.634 176.870 0.051 0.000 1.108 165 L CA 0.467 55.219 54.840 -0.146 0.000 0.852 165 L CB -0.218 41.663 42.059 -0.296 0.000 1.169 165 L HN 0.495 nan 8.230 nan 0.000 0.452 166 L N 5.030 126.363 121.223 0.183 0.000 2.365 166 L HA 0.450 4.795 4.340 0.007 0.000 0.273 166 L C -0.200 176.853 176.870 0.305 0.000 1.000 166 L CA -0.684 54.287 54.840 0.218 0.000 0.819 166 L CB 1.912 44.042 42.059 0.119 0.000 1.284 166 L HN 0.632 nan 8.230 nan 0.000 0.418 167 Q N 2.830 122.781 119.800 0.250 0.000 2.304 167 Q HA 0.179 4.523 4.340 0.007 0.000 0.260 167 Q C 0.699 176.605 176.000 -0.156 0.000 0.965 167 Q CA -0.075 55.694 55.803 -0.056 0.000 0.898 167 Q CB 1.166 29.815 28.738 -0.149 0.000 1.196 167 Q HN 0.760 nan 8.270 nan 0.000 0.402 168 I N -0.366 120.073 120.570 -0.218 0.000 3.339 168 I HA 0.407 4.581 4.170 0.007 0.000 0.285 168 I C 0.036 176.016 176.117 -0.227 0.000 1.201 168 I CA 0.053 61.252 61.300 -0.169 0.000 1.434 168 I CB 0.598 38.546 38.000 -0.088 0.000 1.152 168 I HN 0.426 nan 8.210 nan 0.000 0.443 169 E N 1.156 121.168 120.200 -0.313 0.000 2.372 169 E HA 0.525 4.879 4.350 0.007 0.000 0.279 169 E C -1.342 175.013 176.600 -0.408 0.000 0.946 169 E CA -0.562 55.656 56.400 -0.303 0.000 0.769 169 E CB 2.129 31.694 29.700 -0.225 0.000 1.230 169 E HN 0.215 nan 8.360 nan 0.000 0.442 170 M N 3.642 123.021 119.600 -0.369 0.000 2.072 170 M HA 0.518 5.003 4.480 0.007 0.000 0.331 170 M C -1.618 174.530 176.300 -0.254 0.000 1.004 170 M CA -0.248 54.813 55.300 -0.399 0.000 0.952 170 M CB 1.003 33.354 32.600 -0.415 0.000 1.511 170 M HN 0.314 nan 8.290 nan 0.000 0.422 171 N N 3.629 122.191 118.700 -0.229 0.000 2.420 171 N HA 0.208 4.952 4.740 0.007 0.000 0.249 171 N C 0.294 175.749 175.510 -0.091 0.000 1.033 171 N CA 0.110 53.067 53.050 -0.154 0.000 0.944 171 N CB 1.242 39.630 38.487 -0.164 0.000 1.113 171 N HN 0.819 nan 8.380 nan 0.000 0.502 172 T N -0.826 113.695 114.554 -0.056 0.000 3.086 172 T HA 0.288 4.642 4.350 0.007 0.000 0.250 172 T C 0.677 175.407 174.700 0.051 0.000 1.074 172 T CA 0.082 62.193 62.100 0.019 0.000 0.988 172 T CB 0.189 69.080 68.868 0.038 0.000 0.988 172 T HN 0.472 nan 8.240 nan 0.000 0.530 173 I N 0.436 120.981 120.570 -0.041 0.000 2.692 173 I HA 0.459 4.633 4.170 0.007 0.000 0.293 173 I C -0.230 175.800 176.117 -0.145 0.000 1.200 173 I CA -0.442 60.800 61.300 -0.098 0.000 1.036 173 I CB 2.052 39.868 38.000 -0.306 0.000 1.258 173 I HN 0.096 nan 8.210 nan 0.000 0.421 174 S N 4.248 119.899 115.700 -0.082 0.000 3.447 174 S HA -0.162 4.312 4.470 0.007 0.000 0.371 174 S C 0.144 174.602 174.600 -0.237 0.000 0.951 174 S CA 0.940 59.041 58.200 -0.165 0.000 1.269 174 S CB -1.507 61.566 63.200 -0.212 0.000 0.919 174 S HN 1.025 nan 8.310 nan 0.000 0.516 175 T N 1.582 116.091 114.554 -0.075 0.000 2.737 175 T HA 0.586 4.940 4.350 0.007 0.000 0.296 175 T C 0.488 175.176 174.700 -0.020 0.000 0.922 175 T CA -0.199 61.881 62.100 -0.032 0.000 1.079 175 T CB 1.317 70.296 68.868 0.185 0.000 0.892 175 T HN 0.420 nan 8.240 nan 0.000 0.514 176 S N 2.478 118.066 115.700 -0.187 0.000 2.624 176 S HA 0.512 4.986 4.470 0.007 0.000 0.263 176 S C -0.094 174.508 174.600 0.004 0.000 1.287 176 S CA -0.687 57.353 58.200 -0.267 0.000 0.990 176 S CB -0.282 62.440 63.200 -0.796 0.000 0.950 176 S HN 0.771 nan 8.310 nan 0.000 0.561 177 F N -1.765 118.237 119.950 0.088 0.000 2.937 177 F HA -0.213 4.318 4.527 0.007 0.000 0.290 177 F C 1.387 177.268 175.800 0.135 0.000 0.802 177 F CA -0.106 57.964 58.000 0.116 0.000 1.336 177 F CB -2.309 36.773 39.000 0.136 0.000 1.438 177 F HN 0.615 nan 8.300 nan 0.000 0.469 178 A N -0.284 122.561 122.820 0.042 0.000 1.897 178 A HA 0.065 4.389 4.320 0.007 0.000 0.215 178 A C 2.084 179.576 177.584 -0.154 0.000 1.181 178 A CA 1.602 53.448 52.037 -0.319 0.000 0.620 178 A CB -0.276 18.390 19.000 -0.557 0.000 0.821 178 A HN 0.394 nan 8.150 nan 0.000 0.443 179 L N -0.328 120.824 121.223 -0.117 0.000 1.988 179 L HA -0.084 4.260 4.340 0.007 0.000 0.207 179 L C 2.096 178.897 176.870 -0.115 0.000 1.071 179 L CA 1.594 56.315 54.840 -0.198 0.000 0.744 179 L CB -0.475 41.393 42.059 -0.318 0.000 0.893 179 L HN 0.268 nan 8.230 nan 0.000 0.433 180 I N 0.708 121.266 120.570 -0.019 0.000 2.113 180 I HA -0.264 3.910 4.170 0.007 0.000 0.242 180 I C 2.614 178.674 176.117 -0.095 0.000 1.064 180 I CA 1.645 62.903 61.300 -0.070 0.000 1.320 180 I CB -2.154 35.730 38.000 -0.193 0.000 1.028 180 I HN 0.401 nan 8.210 nan 0.000 0.406 181 G N -0.852 107.928 108.800 -0.034 0.000 2.422 181 G HA2 -0.281 3.684 3.960 0.007 0.000 0.218 181 G HA3 -0.281 3.684 3.960 0.007 0.000 0.218 181 G C 1.840 176.633 174.900 -0.178 0.000 1.146 181 G CA 1.004 46.061 45.100 -0.072 0.000 0.769 181 G HN 0.583 nan 8.290 nan 0.000 0.547 182 C N 0.035 119.246 119.300 -0.149 0.000 2.594 182 C HA 0.403 4.867 4.460 0.007 0.000 0.265 182 C C 2.681 177.635 174.990 -0.060 0.000 1.351 182 C CA -0.133 58.791 59.018 -0.156 0.000 1.744 182 C CB -1.066 26.585 27.740 -0.147 0.000 1.890 182 C HN 0.310 nan 8.230 nan 0.000 0.551 183 L N 0.218 121.428 121.223 -0.021 0.000 2.217 183 L HA -0.030 4.314 4.340 0.007 0.000 0.211 183 L C 2.800 179.694 176.870 0.040 0.000 1.107 183 L CA 0.957 55.897 54.840 0.167 0.000 0.783 183 L CB -0.553 41.616 42.059 0.185 0.000 0.919 183 L HN 0.266 nan 8.230 nan 0.000 0.442 184 M N -0.627 118.895 119.600 -0.129 0.000 2.123 184 M HA -0.117 4.367 4.480 0.007 0.000 0.263 184 M C 2.422 178.506 176.300 -0.360 0.000 1.069 184 M CA 1.723 56.834 55.300 -0.315 0.000 1.133 184 M CB -1.272 31.151 32.600 -0.295 0.000 1.356 184 M HN 0.140 nan 8.290 nan 0.000 0.415 185 T N 0.460 114.897 114.554 -0.195 0.000 2.737 185 T HA -0.149 4.205 4.350 0.007 0.000 0.269 185 T C 1.729 176.354 174.700 -0.125 0.000 1.040 185 T CA 1.743 63.793 62.100 -0.083 0.000 1.142 185 T CB -0.670 68.174 68.868 -0.040 0.000 0.861 185 T HN 0.612 nan 8.240 nan 0.000 0.456 186 G N 0.859 109.566 108.800 -0.156 0.000 2.396 186 G HA2 -0.052 3.912 3.960 0.007 0.000 0.214 186 G HA3 -0.052 3.912 3.960 0.007 0.000 0.214 186 G C 1.491 175.963 174.900 -0.714 0.000 1.166 186 G CA 0.553 45.568 45.100 -0.142 0.000 0.793 186 G HN 0.412 nan 8.290 nan 0.000 0.533 187 L N 0.336 120.739 121.223 -1.368 0.000 1.990 187 L HA -0.124 4.220 4.340 0.007 0.000 0.213 187 L C 2.558 179.024 176.870 -0.674 0.000 1.072 187 L CA 2.313 56.204 54.840 -1.582 0.000 0.755 187 L CB -0.993 40.459 42.059 -1.012 0.000 0.889 187 L HN 0.423 nan 8.230 nan 0.000 0.432 188 H N -1.212 117.596 119.070 -0.437 0.000 2.423 188 H HA -0.098 4.462 4.556 0.007 0.000 0.297 188 H C 2.042 177.260 175.328 -0.183 0.000 1.075 188 H CA 0.959 56.858 56.048 -0.249 0.000 1.342 188 H CB 0.214 29.893 29.762 -0.138 0.000 1.395 188 H HN 0.359 nan 8.280 nan 0.000 0.530 189 K N 0.294 120.656 120.400 -0.064 0.000 2.155 189 K HA -0.058 4.267 4.320 0.007 0.000 0.203 189 K C 2.316 178.878 176.600 -0.063 0.000 1.052 189 K CA 1.126 57.392 56.287 -0.035 0.000 0.948 189 K CB 0.240 32.729 32.500 -0.019 0.000 0.728 189 K HN 0.134 nan 8.250 nan 0.000 0.448 190 S N 1.546 117.144 115.700 -0.169 0.000 2.371 190 S HA -0.059 4.416 4.470 0.007 0.000 0.224 190 S C 1.941 176.496 174.600 -0.075 0.000 1.029 190 S CA 0.846 58.976 58.200 -0.117 0.000 0.978 190 S CB -0.224 62.863 63.200 -0.188 0.000 0.833 190 S HN 0.179 nan 8.310 nan 0.000 0.466 191 L N 1.294 122.458 121.223 -0.099 0.000 2.012 191 L HA -0.117 4.227 4.340 0.007 0.000 0.210 191 L C 2.346 179.266 176.870 0.084 0.000 1.073 191 L CA 1.252 56.109 54.840 0.029 0.000 0.748 191 L CB -0.733 41.300 42.059 -0.043 0.000 0.891 191 L HN 0.301 nan 8.230 nan 0.000 0.431 192 L N -1.158 120.078 121.223 0.021 0.000 2.093 192 L HA -0.167 4.178 4.340 0.007 0.000 0.208 192 L C 2.695 179.591 176.870 0.044 0.000 1.085 192 L CA 0.884 55.754 54.840 0.049 0.000 0.755 192 L CB -0.603 41.496 42.059 0.067 0.000 0.904 192 L HN 0.200 nan 8.230 nan 0.000 0.435 193 S N -0.593 115.116 115.700 0.015 0.000 2.420 193 S HA -0.265 4.209 4.470 0.007 0.000 0.237 193 S C 1.943 176.521 174.600 -0.036 0.000 1.023 193 S CA 1.465 59.666 58.200 0.002 0.000 0.991 193 S CB -0.081 63.120 63.200 0.002 0.000 0.792 193 S HN 0.407 nan 8.310 nan 0.000 0.488 194 Q N -1.329 118.415 119.800 -0.094 0.000 2.304 194 Q HA 0.199 4.543 4.340 0.007 0.000 0.204 194 Q C 0.822 176.624 176.000 -0.331 0.000 0.936 194 Q CA 0.816 56.442 55.803 -0.295 0.000 0.878 194 Q CB 0.174 28.573 28.738 -0.565 0.000 0.983 194 Q HN 0.663 nan 8.270 nan 0.000 0.516 195 Y N -1.541 118.771 120.300 0.020 0.000 2.481 195 Y HA 0.323 4.877 4.550 0.007 0.000 0.247 195 Y C 1.661 177.604 175.900 0.071 0.000 1.151 195 Y CA -0.170 57.950 58.100 0.033 0.000 1.238 195 Y CB 0.353 38.740 38.460 -0.122 0.000 1.179 195 Y HN 0.166 nan 8.280 nan 0.000 0.524 196 G N 2.083 110.985 108.800 0.170 0.000 2.806 196 G HA2 -0.399 3.565 3.960 0.007 0.000 0.214 196 G HA3 -0.399 3.565 3.960 0.007 0.000 0.214 196 G C 1.565 176.566 174.900 0.169 0.000 1.331 196 G CA 1.747 46.932 45.100 0.142 0.000 0.807 196 G HN 0.391 nan 8.290 nan 0.000 0.644 197 K N 0.360 120.845 120.400 0.142 0.000 2.228 197 K HA -0.093 4.232 4.320 0.007 0.000 0.205 197 K C 2.028 178.734 176.600 0.177 0.000 1.045 197 K CA 1.527 57.889 56.287 0.126 0.000 0.931 197 K CB -1.158 31.380 32.500 0.064 0.000 0.727 197 K HN 0.432 nan 8.250 nan 0.000 0.458 198 F N 0.158 120.155 119.950 0.078 0.000 2.546 198 F HA 0.069 4.600 4.527 0.007 0.000 0.298 198 F C 1.055 176.931 175.800 0.126 0.000 1.120 198 F CA 0.459 58.517 58.000 0.096 0.000 1.456 198 F CB 0.333 39.404 39.000 0.119 0.000 1.088 198 F HN -0.034 nan 8.300 nan 0.000 0.572 199 L N -1.978 119.459 121.223 0.358 0.000 3.128 199 L HA 0.373 4.717 4.340 0.007 0.000 0.277 199 L C 1.353 178.445 176.870 0.370 0.000 1.171 199 L CA 0.590 55.628 54.840 0.330 0.000 1.008 199 L CB 0.852 42.944 42.059 0.054 0.000 1.442 199 L HN 0.002 nan 8.230 nan 0.000 0.584 200 G N 0.854 109.793 108.800 0.233 0.000 2.144 200 G HA2 -0.200 3.764 3.960 0.007 0.000 0.218 200 G HA3 -0.200 3.764 3.960 0.007 0.000 0.218 200 G C -0.161 174.808 174.900 0.115 0.000 0.988 200 G CA -0.112 45.083 45.100 0.158 0.000 0.659 200 G HN 0.130 nan 8.290 nan 0.000 0.522 201 L N -0.362 120.930 121.223 0.114 0.000 2.370 201 L HA 0.621 4.966 4.340 0.007 0.000 0.266 201 L C -0.109 176.886 176.870 0.208 0.000 1.002 201 L CA -1.140 53.764 54.840 0.107 0.000 0.818 201 L CB 2.202 44.222 42.059 -0.066 0.000 1.325 201 L HN 0.136 nan 8.230 nan 0.000 0.418 202 N N -0.928 117.979 118.700 0.346 0.000 2.372 202 N HA 0.169 4.914 4.740 0.007 0.000 0.291 202 N C 0.846 176.479 175.510 0.204 0.000 1.024 202 N CA -0.317 52.865 53.050 0.221 0.000 0.873 202 N CB 1.566 40.141 38.487 0.146 0.000 1.206 202 N HN 0.632 nan 8.380 nan 0.000 0.486 203 S N 2.297 118.067 115.700 0.117 0.000 2.440 203 S HA -0.187 4.287 4.470 0.007 0.000 0.240 203 S C 1.349 175.938 174.600 -0.017 0.000 1.014 203 S CA 0.859 59.097 58.200 0.063 0.000 0.980 203 S CB -0.320 62.905 63.200 0.041 0.000 0.775 203 S HN 0.605 nan 8.310 nan 0.000 0.499 204 N N 1.982 120.664 118.700 -0.030 0.000 2.272 204 N HA -0.046 4.698 4.740 0.007 0.000 0.185 204 N C 1.450 176.861 175.510 -0.166 0.000 1.014 204 N CA 0.978 53.987 53.050 -0.068 0.000 0.870 204 N CB -0.249 38.213 38.487 -0.042 0.000 0.975 204 N HN 0.562 nan 8.380 nan 0.000 0.433 205 R N -0.280 120.020 120.500 -0.333 0.000 2.362 205 R HA 0.218 4.563 4.340 0.007 0.000 0.227 205 R C -0.234 175.708 176.300 -0.598 0.000 0.905 205 R CA -0.029 55.713 56.100 -0.596 0.000 1.067 205 R CB 0.531 30.157 30.300 -1.124 0.000 1.078 205 R HN -0.018 nan 8.270 nan 0.000 0.516 206 V N 5.233 124.944 119.914 -0.339 0.000 2.389 206 V HA 0.163 4.287 4.120 0.007 0.000 0.264 206 V C -2.089 173.925 176.094 -0.133 0.000 1.049 206 V CA -1.770 60.420 62.300 -0.182 0.000 0.932 206 V CB 0.999 32.816 31.823 -0.010 0.000 1.011 206 V HN -0.006 nan 8.190 nan 0.000 0.475 207 P HA 0.259 nan 4.420 nan 0.000 0.275 207 P C -0.122 177.281 177.300 0.172 0.000 1.228 207 P CA -0.209 62.839 63.100 -0.088 0.000 0.786 207 P CB 0.650 32.179 31.700 -0.284 0.000 0.927 208 A N 2.739 125.653 122.820 0.157 0.000 2.555 208 A HA 0.156 4.480 4.320 0.007 0.000 0.233 208 A C 0.429 178.184 177.584 0.285 0.000 1.060 208 A CA 0.704 52.850 52.037 0.181 0.000 0.759 208 A CB -0.716 18.362 19.000 0.130 0.000 0.995 208 A HN 0.639 nan 8.150 nan 0.000 0.506 209 N N 0.249 119.051 118.700 0.171 0.000 2.287 209 N HA 0.324 5.068 4.740 0.007 0.000 0.289 209 N C -0.900 174.641 175.510 0.051 0.000 1.066 209 N CA -0.534 52.577 53.050 0.101 0.000 0.841 209 N CB 1.419 39.790 38.487 -0.192 0.000 1.599 209 N HN 0.601 nan 8.380 nan 0.000 0.476 210 N N 1.817 120.556 118.700 0.065 0.000 2.299 210 N HA 0.224 4.968 4.740 0.007 0.000 0.246 210 N C 0.764 176.279 175.510 0.007 0.000 1.254 210 N CA -0.077 52.998 53.050 0.042 0.000 0.879 210 N CB 0.232 38.760 38.487 0.068 0.000 1.214 210 N HN 0.390 nan 8.380 nan 0.000 0.510 211 A N 0.408 123.212 122.820 -0.028 0.000 1.892 211 A HA -0.159 4.166 4.320 0.007 0.000 0.218 211 A C 2.050 179.523 177.584 -0.184 0.000 1.188 211 A CA 2.101 54.074 52.037 -0.107 0.000 0.631 211 A CB -0.909 17.994 19.000 -0.162 0.000 0.822 211 A HN 0.201 nan 8.150 nan 0.000 0.447 212 V N 0.280 120.103 119.914 -0.153 0.000 2.379 212 V HA -0.190 3.934 4.120 0.007 0.000 0.245 212 V C 1.982 178.064 176.094 -0.021 0.000 1.044 212 V CA 2.556 64.782 62.300 -0.123 0.000 1.036 212 V CB -0.659 31.064 31.823 -0.167 0.000 0.664 212 V HN 0.588 nan 8.190 nan 0.000 0.453 213 D N -0.872 119.542 120.400 0.023 0.000 2.117 213 D HA -0.185 4.460 4.640 0.007 0.000 0.197 213 D C 2.202 178.520 176.300 0.031 0.000 0.987 213 D CA 1.304 55.343 54.000 0.065 0.000 0.829 213 D CB -0.101 40.744 40.800 0.075 0.000 0.961 213 D HN 0.496 nan 8.370 nan 0.000 0.460 214 Q N 0.579 120.380 119.800 0.003 0.000 2.124 214 Q HA -0.123 4.221 4.340 0.007 0.000 0.202 214 Q C 2.256 178.225 176.000 -0.051 0.000 0.977 214 Q CA 0.781 56.580 55.803 -0.006 0.000 0.850 214 Q CB -0.371 28.375 28.738 0.013 0.000 0.901 214 Q HN 0.161 nan 8.270 nan 0.000 0.429 215 S N 0.522 116.164 115.700 -0.096 0.000 2.353 215 S HA -0.161 4.314 4.470 0.007 0.000 0.222 215 S C 2.041 176.534 174.600 -0.178 0.000 1.035 215 S CA 1.413 59.524 58.200 -0.149 0.000 1.025 215 S CB -0.130 62.955 63.200 -0.192 0.000 0.902 215 S HN 0.423 nan 8.310 nan 0.000 0.440 216 A N 0.827 123.570 122.820 -0.128 0.000 1.930 216 A HA -0.055 4.269 4.320 0.007 0.000 0.217 216 A C 2.060 179.461 177.584 -0.305 0.000 1.175 216 A CA 1.749 53.694 52.037 -0.154 0.000 0.627 216 A CB -0.862 18.152 19.000 0.023 0.000 0.815 216 A HN 0.800 nan 8.150 nan 0.000 0.443 217 E N -0.089 119.985 120.200 -0.211 0.000 2.150 217 E HA -0.071 4.283 4.350 0.007 0.000 0.193 217 E C 1.989 178.468 176.600 -0.202 0.000 0.985 217 E CA 0.948 57.187 56.400 -0.268 0.000 0.814 217 E CB -0.225 29.442 29.700 -0.054 0.000 0.752 217 E HN 0.543 nan 8.360 nan 0.000 0.466 218 A N 0.955 123.686 122.820 -0.147 0.000 1.872 218 A HA -0.093 4.231 4.320 0.007 0.000 0.214 218 A C 2.165 179.679 177.584 -0.116 0.000 1.187 218 A CA 0.934 52.913 52.037 -0.098 0.000 0.614 218 A CB -0.634 18.325 19.000 -0.069 0.000 0.826 218 A HN 0.300 nan 8.150 nan 0.000 0.442 219 L N -0.590 120.521 121.223 -0.188 0.000 2.043 219 L HA -0.270 4.074 4.340 0.007 0.000 0.212 219 L C 3.046 179.840 176.870 -0.128 0.000 1.075 219 L CA 1.377 56.104 54.840 -0.188 0.000 0.752 219 L CB -0.603 41.281 42.059 -0.293 0.000 0.891 219 L HN 0.452 nan 8.230 nan 0.000 0.432 220 A N -0.246 122.436 122.820 -0.231 0.000 1.897 220 A HA -0.171 4.153 4.320 0.007 0.000 0.215 220 A C 2.298 179.911 177.584 0.048 0.000 1.181 220 A CA 1.449 53.362 52.037 -0.207 0.000 0.620 220 A CB -0.281 18.383 19.000 -0.560 0.000 0.821 220 A HN 0.200 nan 8.150 nan 0.000 0.443 221 K N 0.101 120.494 120.400 -0.012 0.000 2.097 221 K HA -0.006 4.319 4.320 0.007 0.000 0.206 221 K C 2.135 178.781 176.600 0.078 0.000 1.049 221 K CA 1.289 57.604 56.287 0.048 0.000 0.933 221 K CB -0.368 32.133 32.500 0.003 0.000 0.717 221 K HN 0.434 nan 8.250 nan 0.000 0.442 222 A N -0.133 122.725 122.820 0.063 0.000 1.902 222 A HA -0.192 4.132 4.320 0.007 0.000 0.217 222 A C 2.032 179.705 177.584 0.148 0.000 1.181 222 A CA 1.470 53.555 52.037 0.081 0.000 0.623 222 A CB -1.036 17.993 19.000 0.048 0.000 0.818 222 A HN 0.643 nan 8.150 nan 0.000 0.443 223 W N 1.336 122.619 121.300 -0.028 0.000 2.338 223 W HA -0.190 4.474 4.660 0.007 0.000 0.304 223 W C 2.283 178.831 176.519 0.048 0.000 1.212 223 W CA 2.084 59.419 57.345 -0.015 0.000 1.264 223 W CB -0.260 29.171 29.460 -0.049 0.000 1.142 223 W HN 0.279 nan 8.180 nan 0.000 0.512 224 S N 0.656 116.519 115.700 0.272 0.000 2.356 224 S HA -0.223 4.252 4.470 0.007 0.000 0.223 224 S C 1.585 176.167 174.600 -0.030 0.000 1.032 224 S CA 1.585 59.822 58.200 0.063 0.000 1.005 224 S CB -0.545 62.775 63.200 0.200 0.000 0.867 224 S HN 0.274 nan 8.310 nan 0.000 0.449 225 E N 0.696 120.916 120.200 0.032 0.000 2.049 225 E HA -0.176 4.178 4.350 0.007 0.000 0.198 225 E C 1.730 178.332 176.600 0.002 0.000 1.007 225 E CA 1.221 57.630 56.400 0.014 0.000 0.809 225 E CB -0.668 29.050 29.700 0.030 0.000 0.749 225 E HN 0.674 nan 8.360 nan 0.000 0.450 226 Y N 1.639 121.870 120.300 -0.115 0.000 2.283 226 Y HA -0.321 4.233 4.550 0.007 0.000 0.285 226 Y C 0.832 176.605 175.900 -0.212 0.000 1.176 226 Y CA 1.646 59.657 58.100 -0.148 0.000 1.229 226 Y CB -0.250 38.110 38.460 -0.167 0.000 0.975 226 Y HN 0.168 nan 8.280 nan 0.000 0.537 227 N N 1.002 119.627 118.700 -0.126 0.000 2.714 227 N HA -0.279 4.465 4.740 0.007 0.000 0.252 227 N C -1.523 173.872 175.510 -0.191 0.000 1.014 227 N CA 0.832 53.750 53.050 -0.220 0.000 0.735 227 N CB -1.480 36.913 38.487 -0.157 0.000 0.924 227 N HN 0.393 nan 8.380 nan 0.000 0.540 228 N N 0.349 118.954 118.700 -0.158 0.000 2.564 228 N HA 0.373 5.118 4.740 0.007 0.000 0.248 228 N C -2.128 173.179 175.510 -0.339 0.000 0.986 228 N CA -2.116 50.862 53.050 -0.119 0.000 0.921 228 N CB 1.252 39.827 38.487 0.147 0.000 1.136 228 N HN 0.093 nan 8.380 nan 0.000 0.509 229 P HA 0.095 nan 4.420 nan 0.000 0.245 229 P C 0.539 177.941 177.300 0.170 0.000 1.212 229 P CA 0.476 63.512 63.100 -0.106 0.000 0.774 229 P CB 0.507 32.201 31.700 -0.011 0.000 0.999 230 R N -0.570 119.983 120.500 0.090 0.000 2.334 230 R HA 0.333 4.677 4.340 0.007 0.000 0.216 230 R C 0.782 177.174 176.300 0.153 0.000 0.905 230 R CA -0.154 56.021 56.100 0.125 0.000 1.064 230 R CB 0.362 30.703 30.300 0.069 0.000 1.046 230 R HN 0.101 nan 8.270 nan 0.000 0.508 231 A N 1.121 124.042 122.820 0.168 0.000 2.340 231 A HA 0.635 4.959 4.320 0.007 0.000 0.268 231 A C 0.053 177.835 177.584 0.330 0.000 1.100 231 A CA -0.325 51.797 52.037 0.142 0.000 0.803 231 A CB 0.693 19.645 19.000 -0.080 0.000 1.043 231 A HN 0.274 nan 8.150 nan 0.000 0.488 232 A N 1.468 124.385 122.820 0.161 0.000 2.248 232 A HA 0.736 5.060 4.320 0.007 0.000 0.316 232 A C -0.166 177.473 177.584 0.091 0.000 1.101 232 A CA -0.593 51.515 52.037 0.119 0.000 0.875 232 A CB 0.320 19.348 19.000 0.046 0.000 1.207 232 A HN 0.751 nan 8.150 nan 0.000 0.504 233 I N 0.567 121.153 120.570 0.027 0.000 2.359 233 I HA 0.230 4.404 4.170 0.007 0.000 0.294 233 I C -0.643 175.461 176.117 -0.021 0.000 0.987 233 I CA -0.488 60.814 61.300 0.003 0.000 1.225 233 I CB 1.496 39.485 38.000 -0.018 0.000 1.366 233 I HN 0.510 nan 8.210 nan 0.000 0.466 234 L N 8.835 130.030 121.223 -0.047 0.000 2.276 234 L HA 0.453 4.797 4.340 0.007 0.000 0.286 234 L C -0.471 176.342 176.870 -0.095 0.000 1.061 234 L CA -0.115 54.675 54.840 -0.083 0.000 0.807 234 L CB 1.422 43.408 42.059 -0.121 0.000 1.177 234 L HN 0.410 nan 8.230 nan 0.000 0.429 235 V N 6.885 126.741 119.914 -0.097 0.000 2.378 235 V HA 0.504 4.628 4.120 0.007 0.000 0.288 235 V C -0.643 175.324 176.094 -0.211 0.000 1.016 235 V CA -0.560 61.651 62.300 -0.148 0.000 0.840 235 V CB 1.719 33.491 31.823 -0.084 0.000 0.994 235 V HN 0.525 nan 8.190 nan 0.000 0.431 236 V N 7.945 127.679 119.914 -0.299 0.000 2.439 236 V HA 0.460 4.584 4.120 0.007 0.000 0.271 236 V C 0.515 176.495 176.094 -0.190 0.000 1.040 236 V CA 0.466 62.615 62.300 -0.251 0.000 1.002 236 V CB 0.667 32.295 31.823 -0.325 0.000 1.000 236 V HN 1.007 nan 8.190 nan 0.000 0.477 237 V N 2.544 122.364 119.914 -0.157 0.000 3.155 237 V HA 0.656 4.780 4.120 0.007 0.000 0.313 237 V C -0.474 175.546 176.094 -0.122 0.000 1.162 237 V CA -1.039 61.175 62.300 -0.143 0.000 1.048 237 V CB 1.964 33.693 31.823 -0.156 0.000 1.092 237 V HN 0.743 nan 8.190 nan 0.000 0.447 238 Q N -0.033 119.703 119.800 -0.107 0.000 2.260 238 Q HA 0.473 4.817 4.340 0.007 0.000 0.238 238 Q C 0.888 176.830 176.000 -0.098 0.000 0.948 238 Q CA -0.543 55.195 55.803 -0.108 0.000 0.895 238 Q CB 2.057 30.744 28.738 -0.085 0.000 1.218 238 Q HN 0.640 nan 8.270 nan 0.000 0.470 239 V N 0.603 120.459 119.914 -0.096 0.000 2.332 239 V HA -0.200 3.924 4.120 0.007 0.000 0.248 239 V C 0.495 176.555 176.094 -0.056 0.000 1.055 239 V CA 1.704 63.959 62.300 -0.075 0.000 1.038 239 V CB -0.141 31.639 31.823 -0.072 0.000 0.651 239 V HN 0.667 nan 8.190 nan 0.000 0.450 240 E N 0.396 120.566 120.200 -0.051 0.000 2.073 240 E HA 0.365 4.719 4.350 0.007 0.000 0.269 240 E C -0.626 175.955 176.600 -0.032 0.000 0.917 240 E CA -0.172 56.209 56.400 -0.031 0.000 0.757 240 E CB 0.951 30.640 29.700 -0.019 0.000 1.111 240 E HN 0.245 nan 8.360 nan 0.000 0.410 241 E N 3.283 123.460 120.200 -0.038 0.000 2.593 241 E HA 0.234 4.588 4.350 0.007 0.000 0.232 241 E C -0.036 176.542 176.600 -0.036 0.000 1.026 241 E CA -0.115 56.255 56.400 -0.049 0.000 0.772 241 E CB 0.195 29.837 29.700 -0.096 0.000 1.310 241 E HN 0.408 nan 8.360 nan 0.000 0.413 242 R N 1.694 122.208 120.500 0.023 0.000 2.280 242 R HA 0.045 4.389 4.340 0.007 0.000 0.207 242 R C 0.682 177.054 176.300 0.120 0.000 1.043 242 R CA 0.528 56.674 56.100 0.078 0.000 1.006 242 R CB 0.108 30.467 30.300 0.098 0.000 0.885 242 R HN 0.147 nan 8.270 nan 0.000 0.467 243 N N 1.152 119.901 118.700 0.081 0.000 2.320 243 N HA 0.011 4.756 4.740 0.007 0.000 0.237 243 N C 1.326 176.830 175.510 -0.011 0.000 1.129 243 N CA -0.111 53.008 53.050 0.114 0.000 0.854 243 N CB 0.178 38.755 38.487 0.149 0.000 1.083 243 N HN 0.202 nan 8.380 nan 0.000 0.504 244 M N -1.999 117.494 119.600 -0.178 0.000 2.358 244 M HA -0.096 4.388 4.480 0.007 0.000 0.264 244 M C 0.667 176.757 176.300 -0.350 0.000 1.064 244 M CA 1.327 56.404 55.300 -0.371 0.000 1.093 244 M CB -0.557 31.774 32.600 -0.448 0.000 1.401 244 M HN 0.041 nan 8.290 nan 0.000 0.440 245 Y N 1.162 121.532 120.300 0.117 0.000 2.373 245 Y HA -0.054 4.501 4.550 0.007 0.000 0.293 245 Y C 2.589 178.578 175.900 0.148 0.000 1.129 245 Y CA 1.465 59.681 58.100 0.194 0.000 1.226 245 Y CB -0.465 38.092 38.460 0.161 0.000 1.000 245 Y HN 0.415 nan 8.280 nan 0.000 0.549 246 E N 0.522 120.830 120.200 0.180 0.000 2.058 246 E HA -0.311 4.043 4.350 0.007 0.000 0.194 246 E C 2.372 179.031 176.600 0.099 0.000 0.997 246 E CA 1.493 57.964 56.400 0.119 0.000 0.801 246 E CB -0.118 29.642 29.700 0.100 0.000 0.746 246 E HN 0.399 nan 8.360 nan 0.000 0.450 247 Q N 0.029 119.815 119.800 -0.023 0.000 2.030 247 Q HA -0.230 4.114 4.340 0.007 0.000 0.204 247 Q C 2.021 177.994 176.000 -0.046 0.000 0.986 247 Q CA 1.719 57.468 55.803 -0.090 0.000 0.843 247 Q CB -0.354 28.214 28.738 -0.284 0.000 0.904 247 Q HN 0.571 nan 8.270 nan 0.000 0.420 248 H N -1.015 118.091 119.070 0.061 0.000 2.457 248 H HA -0.164 4.397 4.556 0.007 0.000 0.297 248 H C 1.766 177.157 175.328 0.106 0.000 1.092 248 H CA 1.472 57.558 56.048 0.062 0.000 1.309 248 H CB -0.347 29.452 29.762 0.062 0.000 1.382 248 H HN 0.388 nan 8.280 nan 0.000 0.535 249 Y N 0.901 121.281 120.300 0.133 0.000 2.243 249 Y HA -0.041 4.513 4.550 0.007 0.000 0.293 249 Y C 2.437 178.364 175.900 0.045 0.000 1.124 249 Y CA 0.557 58.709 58.100 0.086 0.000 1.159 249 Y CB -0.469 38.038 38.460 0.080 0.000 1.008 249 Y HN -0.030 nan 8.280 nan 0.000 0.527 250 I N -0.819 119.941 120.570 0.317 0.000 2.226 250 I HA -0.337 3.837 4.170 0.007 0.000 0.245 250 I C 2.535 178.702 176.117 0.083 0.000 1.100 250 I CA 1.657 63.072 61.300 0.192 0.000 1.374 250 I CB -0.534 37.552 38.000 0.143 0.000 1.057 250 I HN 0.104 nan 8.210 nan 0.000 0.413 251 S N 0.348 116.093 115.700 0.075 0.000 2.382 251 S HA -0.180 4.294 4.470 0.007 0.000 0.228 251 S C 2.219 176.810 174.600 -0.016 0.000 1.027 251 S CA 1.349 59.568 58.200 0.031 0.000 0.991 251 S CB -0.308 62.932 63.200 0.067 0.000 0.823 251 S HN 0.545 nan 8.310 nan 0.000 0.469 252 A N 1.308 124.105 122.820 -0.039 0.000 1.877 252 A HA -0.019 4.305 4.320 0.007 0.000 0.216 252 A C 2.107 179.592 177.584 -0.165 0.000 1.186 252 A CA 1.162 53.124 52.037 -0.126 0.000 0.620 252 A CB -0.744 18.126 19.000 -0.216 0.000 0.822 252 A HN 0.465 nan 8.150 nan 0.000 0.443 253 L N -0.804 120.323 121.223 -0.160 0.000 2.046 253 L HA -0.192 4.152 4.340 0.007 0.000 0.208 253 L C 2.603 179.456 176.870 -0.027 0.000 1.077 253 L CA 1.123 55.896 54.840 -0.111 0.000 0.747 253 L CB -0.503 41.565 42.059 0.015 0.000 0.896 253 L HN 0.393 nan 8.230 nan 0.000 0.432 254 L N -0.677 120.556 121.223 0.016 0.000 2.046 254 L HA -0.229 4.115 4.340 0.007 0.000 0.208 254 L C 2.841 179.652 176.870 -0.098 0.000 1.077 254 L CA 1.331 56.181 54.840 0.018 0.000 0.747 254 L CB -0.451 41.559 42.059 -0.082 0.000 0.896 254 L HN 0.247 nan 8.230 nan 0.000 0.432 255 R N 0.087 120.514 120.500 -0.121 0.000 2.062 255 R HA -0.107 4.237 4.340 0.007 0.000 0.226 255 R C 2.050 178.244 176.300 -0.178 0.000 1.125 255 R CA 1.314 57.337 56.100 -0.128 0.000 0.966 255 R CB 0.031 30.281 30.300 -0.084 0.000 0.861 255 R HN 0.395 nan 8.270 nan 0.000 0.433 256 E N -0.091 119.982 120.200 -0.210 0.000 2.122 256 E HA -0.110 4.244 4.350 0.007 0.000 0.190 256 E C 1.827 178.165 176.600 -0.437 0.000 0.977 256 E CA 0.700 56.949 56.400 -0.253 0.000 0.820 256 E CB 0.178 29.764 29.700 -0.191 0.000 0.770 256 E HN 0.227 nan 8.360 nan 0.000 0.462 257 K N 0.091 120.210 120.400 -0.469 0.000 2.168 257 K HA -0.015 4.309 4.320 0.007 0.000 0.201 257 K C 1.565 177.684 176.600 -0.803 0.000 1.049 257 K CA 0.621 56.529 56.287 -0.632 0.000 0.974 257 K CB 0.351 32.436 32.500 -0.692 0.000 0.792 257 K HN 0.145 nan 8.250 nan 0.000 0.463 258 H N -0.689 118.159 119.070 -0.371 0.000 2.586 258 H HA 0.099 4.659 4.556 0.007 0.000 0.273 258 H C -0.387 174.743 175.328 -0.329 0.000 0.997 258 H CA 0.146 56.006 56.048 -0.314 0.000 1.177 258 H CB 0.392 29.999 29.762 -0.259 0.000 1.471 258 H HN 0.276 nan 8.280 nan 0.000 0.538 259 H N -0.396 118.584 119.070 -0.150 0.000 2.713 259 H HA -0.139 4.421 4.556 0.007 0.000 0.311 259 H C -0.170 174.968 175.328 -0.316 0.000 1.175 259 H CA 0.710 56.652 56.048 -0.176 0.000 1.143 259 H CB -2.294 27.404 29.762 -0.107 0.000 1.434 259 H HN 0.363 nan 8.280 nan 0.000 0.418 260 I N 0.388 120.769 120.570 -0.316 0.000 2.498 260 I HA 0.270 4.445 4.170 0.007 0.000 0.290 260 I C 0.899 176.857 176.117 -0.266 0.000 1.032 260 I CA -0.662 60.318 61.300 -0.533 0.000 1.073 260 I CB 2.322 39.741 38.000 -0.968 0.000 1.251 260 I HN 0.013 nan 8.210 nan 0.000 0.426 261 R N 3.972 124.374 120.500 -0.163 0.000 2.539 261 R HA 0.529 4.873 4.340 0.007 0.000 0.275 261 R C -0.473 175.782 176.300 -0.076 0.000 1.077 261 R CA -0.076 55.977 56.100 -0.078 0.000 1.097 261 R CB 0.935 31.224 30.300 -0.019 0.000 1.018 261 R HN 0.830 nan 8.270 nan 0.000 0.483 262 S N 4.786 120.457 115.700 -0.048 0.000 2.599 262 S HA 0.647 5.121 4.470 0.007 0.000 0.287 262 S C -0.444 174.147 174.600 -0.015 0.000 1.105 262 S CA -1.010 57.172 58.200 -0.031 0.000 0.899 262 S CB 1.761 64.945 63.200 -0.027 0.000 1.100 262 S HN 0.614 nan 8.310 nan 0.000 0.482 263 I N -0.536 120.023 120.570 -0.018 0.000 2.769 263 I HA 0.670 4.845 4.170 0.007 0.000 0.298 263 I C -1.048 175.048 176.117 -0.034 0.000 1.128 263 I CA -0.998 60.291 61.300 -0.019 0.000 1.031 263 I CB 2.304 40.293 38.000 -0.018 0.000 1.235 263 I HN 1.079 nan 8.210 nan 0.000 0.423 264 R N 4.613 125.095 120.500 -0.031 0.000 2.445 264 R HA 0.737 5.081 4.340 0.007 0.000 0.308 264 R C -1.410 174.853 176.300 -0.062 0.000 0.961 264 R CA -0.835 55.229 56.100 -0.059 0.000 0.862 264 R CB 2.019 32.283 30.300 -0.059 0.000 1.144 264 R HN 0.577 nan 8.270 nan 0.000 0.447 265 K N 2.195 122.543 120.400 -0.086 0.000 2.498 265 K HA 0.246 4.570 4.320 0.007 0.000 0.254 265 K C -0.597 175.942 176.600 -0.102 0.000 0.933 265 K CA -0.669 55.569 56.287 -0.081 0.000 0.806 265 K CB 2.434 34.889 32.500 -0.075 0.000 1.301 265 K HN 0.930 nan 8.250 nan 0.000 0.432 266 T N -0.985 113.513 114.554 -0.093 0.000 2.828 266 T HA 0.164 4.518 4.350 0.007 0.000 0.290 266 T C 1.518 176.148 174.700 -0.117 0.000 1.019 266 T CA -0.714 61.319 62.100 -0.112 0.000 1.031 266 T CB 0.498 69.304 68.868 -0.104 0.000 1.001 266 T HN 0.220 nan 8.240 nan 0.000 0.531 267 L N 1.324 122.454 121.223 -0.155 0.000 2.079 267 L HA -0.046 4.298 4.340 0.007 0.000 0.210 267 L C 2.967 179.773 176.870 -0.106 0.000 1.081 267 L CA 2.109 56.859 54.840 -0.150 0.000 0.752 267 L CB -2.118 39.780 42.059 -0.267 0.000 0.896 267 L HN 1.062 nan 8.230 nan 0.000 0.433 268 T N -1.421 113.070 114.554 -0.106 0.000 2.951 268 T HA -0.128 4.226 4.350 0.007 0.000 0.268 268 T C 1.683 176.356 174.700 -0.044 0.000 1.073 268 T CA 1.002 63.063 62.100 -0.065 0.000 1.134 268 T CB 0.101 68.934 68.868 -0.057 0.000 0.884 268 T HN 0.402 nan 8.240 nan 0.000 0.479 269 E N 0.217 120.386 120.200 -0.052 0.000 2.150 269 E HA -0.028 4.326 4.350 0.007 0.000 0.193 269 E C 1.989 178.569 176.600 -0.033 0.000 0.985 269 E CA 1.102 57.478 56.400 -0.039 0.000 0.814 269 E CB -0.143 29.530 29.700 -0.045 0.000 0.752 269 E HN 0.574 nan 8.360 nan 0.000 0.466 270 I N 1.009 121.556 120.570 -0.040 0.000 2.546 270 I HA -0.186 3.988 4.170 0.007 0.000 0.255 270 I C 2.095 178.208 176.117 -0.006 0.000 1.163 270 I CA 0.881 62.164 61.300 -0.028 0.000 1.457 270 I CB -0.051 37.924 38.000 -0.042 0.000 1.092 270 I HN 0.036 nan 8.210 nan 0.000 0.434 271 D N 0.691 121.089 120.400 -0.003 0.000 2.149 271 D HA -0.189 4.455 4.640 0.007 0.000 0.201 271 D C 2.182 178.490 176.300 0.013 0.000 0.972 271 D CA 1.420 55.429 54.000 0.016 0.000 0.835 271 D CB 0.118 40.932 40.800 0.023 0.000 0.966 271 D HN 0.299 nan 8.370 nan 0.000 0.476 272 Q N -0.492 119.310 119.800 0.003 0.000 2.245 272 Q HA -0.007 4.337 4.340 0.007 0.000 0.201 272 Q C 1.802 177.803 176.000 0.002 0.000 0.955 272 Q CA 0.908 56.713 55.803 0.003 0.000 0.870 272 Q CB 0.207 28.943 28.738 -0.002 0.000 0.945 272 Q HN 0.388 nan 8.270 nan 0.000 0.461 273 E N -0.332 119.867 120.200 -0.002 0.000 2.256 273 E HA 0.093 4.447 4.350 0.007 0.000 0.198 273 E C 0.446 177.046 176.600 -0.000 0.000 0.908 273 E CA 0.060 56.458 56.400 -0.004 0.000 0.915 273 E CB 0.475 30.169 29.700 -0.011 0.000 0.890 273 E HN 0.206 nan 8.360 nan 0.000 0.484 274 G N 1.436 110.236 108.800 0.001 0.000 2.403 274 G HA2 0.220 4.184 3.960 0.007 0.000 0.259 274 G HA3 0.220 4.184 3.960 0.007 0.000 0.259 274 G C -0.372 174.536 174.900 0.013 0.000 1.244 274 G CA -0.220 44.883 45.100 0.004 0.000 0.849 274 G HN -0.144 nan 8.290 nan 0.000 0.532 275 K N 1.644 122.052 120.400 0.014 0.000 2.375 275 K HA 0.453 4.777 4.320 0.007 0.000 0.249 275 K C -0.760 175.853 176.600 0.022 0.000 0.942 275 K CA -0.740 55.559 56.287 0.019 0.000 0.806 275 K CB 2.891 35.400 32.500 0.016 0.000 1.227 275 K HN 0.372 nan 8.250 nan 0.000 0.430 276 I N 3.132 123.718 120.570 0.027 0.000 2.359 276 I HA 0.276 4.450 4.170 0.007 0.000 0.294 276 I C 0.379 176.513 176.117 0.027 0.000 0.987 276 I CA -0.807 60.512 61.300 0.031 0.000 1.225 276 I CB 0.970 38.992 38.000 0.037 0.000 1.366 276 I HN 0.245 nan 8.210 nan 0.000 0.466 277 L N 6.729 127.969 121.223 0.029 0.000 2.479 277 L HA 0.269 4.613 4.340 0.007 0.000 0.248 277 L C -1.360 175.524 176.870 0.023 0.000 1.205 277 L CA -1.367 53.487 54.840 0.025 0.000 0.817 277 L CB -0.211 41.863 42.059 0.026 0.000 1.162 277 L HN 0.413 nan 8.230 nan 0.000 0.486 278 P HA -0.115 nan 4.420 nan 0.000 0.226 278 P C 0.386 177.696 177.300 0.017 0.000 1.153 278 P CA 0.804 63.914 63.100 0.017 0.000 0.777 278 P CB -0.025 31.683 31.700 0.013 0.000 0.794 279 D N -1.152 119.259 120.400 0.019 0.000 2.328 279 D HA 0.100 4.745 4.640 0.007 0.000 0.221 279 D C 1.195 177.511 176.300 0.027 0.000 1.072 279 D CA 0.183 54.193 54.000 0.017 0.000 0.850 279 D CB -0.871 39.937 40.800 0.013 0.000 0.922 279 D HN 0.149 nan 8.370 nan 0.000 0.516 280 G N -0.101 108.719 108.800 0.034 0.000 2.160 280 G HA2 -0.238 3.727 3.960 0.007 0.000 0.244 280 G HA3 -0.238 3.727 3.960 0.007 0.000 0.244 280 G C 0.170 175.112 174.900 0.069 0.000 1.022 280 G CA 0.328 45.457 45.100 0.047 0.000 0.741 280 G HN 0.443 nan 8.290 nan 0.000 0.508 281 T N 0.502 115.097 114.554 0.070 0.000 2.882 281 T HA 0.548 4.902 4.350 0.007 0.000 0.287 281 T C 0.266 175.000 174.700 0.057 0.000 0.992 281 T CA -0.357 61.798 62.100 0.092 0.000 1.076 281 T CB 1.754 70.682 68.868 0.100 0.000 0.961 281 T HN 0.459 nan 8.240 nan 0.000 0.490 282 L N 3.259 124.508 121.223 0.042 0.000 2.349 282 L HA 0.547 4.892 4.340 0.007 0.000 0.275 282 L C 0.155 177.029 176.870 0.006 0.000 1.115 282 L CA 0.271 55.121 54.840 0.016 0.000 0.820 282 L CB 1.294 43.351 42.059 -0.003 0.000 1.135 282 L HN 0.598 nan 8.230 nan 0.000 0.445 283 S N 4.768 120.472 115.700 0.007 0.000 2.733 283 S HA 0.711 5.185 4.470 0.007 0.000 0.307 283 S C -1.148 173.451 174.600 -0.002 0.000 1.127 283 S CA -0.583 57.620 58.200 0.005 0.000 1.097 283 S CB 0.665 63.873 63.200 0.012 0.000 1.003 283 S HN 0.424 nan 8.310 nan 0.000 0.477 284 V N 4.399 124.308 119.914 -0.010 0.000 2.628 284 V HA 0.419 4.543 4.120 0.007 0.000 0.306 284 V C -0.522 175.566 176.094 -0.011 0.000 1.045 284 V CA -0.450 61.842 62.300 -0.014 0.000 0.905 284 V CB 1.606 33.411 31.823 -0.029 0.000 0.997 284 V HN 1.109 nan 8.190 nan 0.000 0.436 285 D N 3.628 124.022 120.400 -0.010 0.000 2.916 285 D HA -0.184 4.461 4.640 0.007 0.000 0.211 285 D C 1.067 177.366 176.300 -0.001 0.000 1.260 285 D CA 1.466 55.462 54.000 -0.006 0.000 0.711 285 D CB -1.185 39.609 40.800 -0.010 0.000 0.915 285 D HN 1.671 nan 8.370 nan 0.000 0.391 286 G N 0.565 109.367 108.800 0.002 0.000 2.187 286 G HA2 -0.365 3.599 3.960 0.007 0.000 0.261 286 G HA3 -0.365 3.599 3.960 0.007 0.000 0.261 286 G C 0.078 174.985 174.900 0.011 0.000 1.000 286 G CA 0.853 45.957 45.100 0.007 0.000 0.718 286 G HN 0.941 nan 8.290 nan 0.000 0.519 287 Q N -0.815 118.991 119.800 0.010 0.000 2.389 287 Q HA 0.698 5.042 4.340 0.007 0.000 0.277 287 Q C 0.168 176.176 176.000 0.012 0.000 1.082 287 Q CA -0.381 55.432 55.803 0.017 0.000 0.810 287 Q CB 1.662 30.413 28.738 0.021 0.000 1.374 287 Q HN 0.992 nan 8.270 nan 0.000 0.422 288 A N 3.485 126.317 122.820 0.019 0.000 2.546 288 A HA 0.278 4.602 4.320 0.007 0.000 0.243 288 A C -0.428 177.138 177.584 -0.030 0.000 1.063 288 A CA 0.221 52.261 52.037 0.005 0.000 0.757 288 A CB 0.005 19.020 19.000 0.026 0.000 0.991 288 A HN 0.543 nan 8.150 nan 0.000 0.503 289 I N 3.500 124.025 120.570 -0.074 0.000 2.355 289 I HA 0.169 4.343 4.170 0.007 0.000 0.288 289 I C 1.303 177.247 176.117 -0.288 0.000 0.999 289 I CA 0.153 61.383 61.300 -0.117 0.000 1.163 289 I CB 1.179 39.130 38.000 -0.081 0.000 1.316 289 I HN 0.853 nan 8.210 nan 0.000 0.454 290 S N 5.478 120.938 115.700 -0.401 0.000 2.468 290 S HA 0.194 4.668 4.470 0.007 0.000 0.226 290 S C 0.557 174.882 174.600 -0.459 0.000 1.051 290 S CA 0.020 57.664 58.200 -0.927 0.000 0.943 290 S CB 0.284 62.827 63.200 -1.094 0.000 0.810 290 S HN 0.314 nan 8.310 nan 0.000 0.509 291 V N 2.315 122.124 119.914 -0.174 0.000 2.495 291 V HA 0.593 4.718 4.120 0.007 0.000 0.298 291 V C -0.801 175.257 176.094 -0.060 0.000 1.031 291 V CA -0.821 61.442 62.300 -0.063 0.000 0.871 291 V CB 1.771 33.595 31.823 0.003 0.000 0.988 291 V HN 0.266 nan 8.190 nan 0.000 0.432 292 V N 4.953 124.832 119.914 -0.059 0.000 2.357 292 V HA 0.349 4.473 4.120 0.007 0.000 0.284 292 V C -0.993 175.037 176.094 -0.106 0.000 1.018 292 V CA -0.662 61.544 62.300 -0.158 0.000 0.841 292 V CB 1.368 33.039 31.823 -0.254 0.000 0.991 292 V HN 0.766 nan 8.190 nan 0.000 0.437 293 Y N 6.355 126.493 120.300 -0.270 0.000 2.417 293 Y HA 0.583 5.137 4.550 0.007 0.000 0.336 293 Y C -0.685 175.090 175.900 -0.208 0.000 0.961 293 Y CA -2.314 55.695 58.100 -0.153 0.000 1.215 293 Y CB 0.742 39.141 38.460 -0.101 0.000 1.120 293 Y HN 0.519 nan 8.280 nan 0.000 0.499 294 F N 6.107 126.016 119.950 -0.067 0.000 2.472 294 F HA 0.383 4.915 4.527 0.008 0.000 0.364 294 F C 1.110 176.661 175.800 -0.415 0.000 1.090 294 F CA 0.240 58.118 58.000 -0.203 0.000 1.188 294 F CB 0.818 39.776 39.000 -0.069 0.000 1.105 294 F HN 0.416 nan 8.300 nan 0.000 0.536 295 R N 2.350 122.692 120.500 -0.262 0.000 2.662 295 R HA 0.603 4.947 4.340 0.007 0.000 0.396 295 R C -0.456 175.828 176.300 -0.025 0.000 1.096 295 R CA -0.239 55.708 56.100 -0.256 0.000 1.081 295 R CB 0.660 30.705 30.300 -0.424 0.000 1.382 295 R HN 0.678 nan 8.270 nan 0.000 0.580 296 A N -1.778 121.117 122.820 0.126 0.000 2.581 296 A HA 0.637 4.961 4.320 0.007 0.000 0.290 296 A C 0.395 178.100 177.584 0.202 0.000 1.119 296 A CA -0.065 52.065 52.037 0.155 0.000 0.670 296 A CB 0.860 19.843 19.000 -0.030 0.000 1.280 296 A HN 0.168 nan 8.150 nan 0.000 0.425 297 G N -1.837 106.948 108.800 -0.025 0.000 2.176 297 G HA2 -0.270 3.694 3.960 0.007 0.000 0.253 297 G HA3 -0.270 3.694 3.960 0.007 0.000 0.253 297 G C 0.604 175.734 174.900 0.383 0.000 0.979 297 G CA 1.378 46.511 45.100 0.056 0.000 0.641 297 G HN 2.182 nan 8.290 nan 0.000 0.530 298 Y N -0.109 120.275 120.300 0.140 0.000 2.523 298 Y HA 0.580 5.134 4.550 0.007 0.000 0.279 298 Y C 1.123 177.070 175.900 0.079 0.000 1.139 298 Y CA 0.583 58.775 58.100 0.154 0.000 1.296 298 Y CB 0.055 38.477 38.460 -0.063 0.000 1.045 298 Y HN 0.309 nan 8.280 nan 0.000 0.538 299 T N 2.120 116.276 114.554 -0.664 0.000 2.856 299 T HA 0.315 4.669 4.350 0.007 0.000 0.283 299 T C -1.983 172.411 174.700 -0.511 0.000 1.008 299 T CA -2.527 59.154 62.100 -0.698 0.000 0.997 299 T CB 1.492 69.907 68.868 -0.755 0.000 0.992 299 T HN -0.120 nan 8.240 nan 0.000 0.454 300 P HA -0.021 nan 4.420 nan 0.000 0.223 300 P C 0.600 177.893 177.300 -0.012 0.000 1.144 300 P CA 0.956 63.891 63.100 -0.274 0.000 0.783 300 P CB 0.095 31.637 31.700 -0.263 0.000 0.771 301 K N -0.652 119.665 120.400 -0.139 0.000 2.525 301 K HA -0.026 4.298 4.320 0.007 0.000 0.192 301 K C 1.031 177.558 176.600 -0.122 0.000 1.029 301 K CA 0.491 56.719 56.287 -0.098 0.000 1.029 301 K CB -0.193 32.230 32.500 -0.128 0.000 0.814 301 K HN 0.034 nan 8.250 nan 0.000 0.503 302 D N -0.457 119.845 120.400 -0.164 0.000 2.348 302 D HA -0.025 4.619 4.640 0.007 0.000 0.211 302 D C -0.334 175.644 176.300 -0.537 0.000 0.998 302 D CA 0.715 54.496 54.000 -0.365 0.000 0.873 302 D CB 0.315 40.801 40.800 -0.524 0.000 0.925 302 D HN 0.212 nan 8.370 nan 0.000 0.524 303 Y N 0.234 120.389 120.300 -0.240 0.000 2.635 303 Y HA 0.245 4.799 4.550 0.007 0.000 0.373 303 Y C -1.426 174.418 175.900 -0.093 0.000 1.000 303 Y CA -1.710 56.201 58.100 -0.316 0.000 1.219 303 Y CB 1.048 39.112 38.460 -0.661 0.000 1.294 303 Y HN -0.072 nan 8.280 nan 0.000 0.612 304 P HA -0.147 nan 4.420 nan 0.000 0.220 304 P C 0.535 177.903 177.300 0.114 0.000 1.144 304 P CA 1.303 64.442 63.100 0.065 0.000 0.800 304 P CB 0.580 32.286 31.700 0.011 0.000 0.772 305 S N -2.510 113.271 115.700 0.134 0.000 2.672 305 S HA 0.280 4.754 4.470 0.007 0.000 0.271 305 S C 0.760 175.509 174.600 0.248 0.000 1.171 305 S CA -0.612 57.686 58.200 0.165 0.000 0.817 305 S CB 0.841 64.098 63.200 0.095 0.000 1.150 305 S HN -0.320 nan 8.310 nan 0.000 0.478 306 E N 1.360 121.702 120.200 0.237 0.000 2.265 306 E HA -0.014 4.340 4.350 0.007 0.000 0.196 306 E C 1.960 178.696 176.600 0.226 0.000 0.996 306 E CA 1.307 57.874 56.400 0.279 0.000 0.832 306 E CB -0.692 29.108 29.700 0.168 0.000 0.756 306 E HN 0.559 nan 8.360 nan 0.000 0.491 307 S N 1.119 116.902 115.700 0.138 0.000 2.402 307 S HA -0.188 4.286 4.470 0.007 0.000 0.233 307 S C 1.709 176.355 174.600 0.077 0.000 1.030 307 S CA 1.398 59.652 58.200 0.089 0.000 1.003 307 S CB -0.081 63.146 63.200 0.044 0.000 0.813 307 S HN 0.276 nan 8.310 nan 0.000 0.477 308 E N -0.285 119.946 120.200 0.052 0.000 2.250 308 E HA 0.062 4.417 4.350 0.007 0.000 0.192 308 E C 1.485 178.121 176.600 0.060 0.000 0.986 308 E CA 0.383 56.741 56.400 -0.071 0.000 0.849 308 E CB -0.142 29.389 29.700 -0.281 0.000 0.797 308 E HN 0.634 nan 8.360 nan 0.000 0.482 309 W N 0.713 122.178 121.300 0.275 0.000 2.436 309 W HA 0.039 4.704 4.660 0.007 0.000 0.284 309 W C 2.303 178.901 176.519 0.131 0.000 1.225 309 W CA 0.303 57.776 57.345 0.215 0.000 1.271 309 W CB 0.045 29.565 29.460 0.099 0.000 1.114 309 W HN -0.030 nan 8.180 nan 0.000 0.559 310 R N 0.326 121.010 120.500 0.307 0.000 2.105 310 R HA -0.172 4.172 4.340 0.007 0.000 0.239 310 R C 2.200 178.596 176.300 0.160 0.000 1.135 310 R CA 1.714 57.929 56.100 0.191 0.000 0.967 310 R CB -0.423 29.958 30.300 0.135 0.000 0.861 310 R HN 0.180 nan 8.270 nan 0.000 0.442 311 A N 0.135 123.042 122.820 0.145 0.000 1.878 311 A HA -0.095 4.229 4.320 0.007 0.000 0.213 311 A C 2.040 179.715 177.584 0.152 0.000 1.192 311 A CA 0.955 53.053 52.037 0.102 0.000 0.619 311 A CB -0.332 18.696 19.000 0.046 0.000 0.837 311 A HN 0.167 nan 8.150 nan 0.000 0.446 312 R N -0.048 120.578 120.500 0.211 0.000 2.096 312 R HA -0.084 4.260 4.340 0.007 0.000 0.240 312 R C 2.018 178.467 176.300 0.249 0.000 1.139 312 R CA 1.661 57.932 56.100 0.286 0.000 0.952 312 R CB -0.706 29.810 30.300 0.360 0.000 0.854 312 R HN 0.520 nan 8.270 nan 0.000 0.436 313 L N 0.010 121.370 121.223 0.228 0.000 1.970 313 L HA -0.209 4.135 4.340 0.007 0.000 0.212 313 L C 2.211 179.162 176.870 0.134 0.000 1.071 313 L CA 1.863 56.803 54.840 0.166 0.000 0.751 313 L CB -0.639 41.505 42.059 0.142 0.000 0.889 313 L HN 0.380 nan 8.230 nan 0.000 0.432 314 L N 0.015 121.310 121.223 0.120 0.000 1.963 314 L HA -0.344 4.000 4.340 0.007 0.000 0.220 314 L C 2.564 179.490 176.870 0.094 0.000 1.076 314 L CA 2.276 57.170 54.840 0.091 0.000 0.772 314 L CB -0.457 41.647 42.059 0.075 0.000 0.892 314 L HN 0.246 nan 8.230 nan 0.000 0.435 315 M N -0.972 118.692 119.600 0.108 0.000 2.089 315 M HA -0.284 4.200 4.480 0.007 0.000 0.257 315 M C 2.281 178.664 176.300 0.138 0.000 1.071 315 M CA 2.213 57.580 55.300 0.112 0.000 1.096 315 M CB -0.475 32.204 32.600 0.131 0.000 1.330 315 M HN 0.362 nan 8.290 nan 0.000 0.403 316 E N 0.526 120.829 120.200 0.171 0.000 2.085 316 E HA -0.224 4.130 4.350 0.007 0.000 0.194 316 E C 1.815 178.483 176.600 0.113 0.000 0.994 316 E CA 1.654 58.148 56.400 0.156 0.000 0.801 316 E CB -0.149 29.646 29.700 0.159 0.000 0.743 316 E HN 0.511 nan 8.360 nan 0.000 0.453 317 Q N -0.119 119.738 119.800 0.095 0.000 2.364 317 Q HA -0.019 4.325 4.340 0.007 0.000 0.209 317 Q C 0.216 176.258 176.000 0.071 0.000 0.977 317 Q CA 0.663 56.510 55.803 0.073 0.000 0.885 317 Q CB 0.074 28.850 28.738 0.062 0.000 0.941 317 Q HN 0.083 nan 8.270 nan 0.000 0.464 318 S N 0.575 116.323 115.700 0.079 0.000 2.601 318 S HA 0.094 4.568 4.470 0.007 0.000 0.271 318 S C 0.854 175.511 174.600 0.096 0.000 1.305 318 S CA -0.408 57.839 58.200 0.078 0.000 1.022 318 S CB 1.482 64.724 63.200 0.069 0.000 0.940 318 S HN 0.331 nan 8.310 nan 0.000 0.525 319 S N 0.295 116.064 115.700 0.115 0.000 2.786 319 S HA 0.283 4.757 4.470 0.007 0.000 0.223 319 S C 0.619 175.374 174.600 0.258 0.000 0.956 319 S CA -0.369 57.925 58.200 0.157 0.000 0.961 319 S CB -0.565 62.713 63.200 0.130 0.000 0.784 319 S HN 0.820 nan 8.310 nan 0.000 0.519 320 A N 1.564 124.473 122.820 0.148 0.000 2.477 320 A HA 0.498 4.822 4.320 0.007 0.000 0.246 320 A C 0.262 177.904 177.584 0.096 0.000 1.078 320 A CA -0.502 51.572 52.037 0.062 0.000 0.770 320 A CB -0.244 18.750 19.000 -0.010 0.000 1.011 320 A HN 0.584 nan 8.150 nan 0.000 0.494 321 I N 2.290 122.910 120.570 0.082 0.000 2.452 321 I HA 0.081 4.256 4.170 0.007 0.000 0.287 321 I C 0.075 176.227 176.117 0.059 0.000 1.079 321 I CA 0.102 61.451 61.300 0.081 0.000 1.387 321 I CB 0.630 38.679 38.000 0.081 0.000 1.404 321 I HN 0.465 nan 8.210 nan 0.000 0.522 322 K N 5.240 125.691 120.400 0.085 0.000 2.201 322 K HA 0.265 4.589 4.320 0.007 0.000 0.278 322 K C -0.703 175.972 176.600 0.126 0.000 1.027 322 K CA -0.268 56.110 56.287 0.153 0.000 0.909 322 K CB 1.222 33.877 32.500 0.258 0.000 1.062 322 K HN 0.550 nan 8.250 nan 0.000 0.465 323 C N 7.400 126.821 119.300 0.201 0.000 2.185 323 C HA 0.537 5.001 4.460 0.007 0.000 0.357 323 C C -2.411 172.802 174.990 0.372 0.000 1.053 323 C CA -1.659 57.483 59.018 0.207 0.000 1.552 323 C CB -0.895 26.956 27.740 0.185 0.000 1.679 323 C HN 0.677 nan 8.230 nan 0.000 0.453 324 P HA 0.445 nan 4.420 nan 0.000 0.321 324 P C -0.322 177.002 177.300 0.041 0.000 1.277 324 P CA -0.056 63.057 63.100 0.022 0.000 0.839 324 P CB 1.097 32.795 31.700 -0.002 0.000 1.352 325 T N -2.315 112.182 114.554 -0.095 0.000 2.766 325 T HA 0.125 4.479 4.350 0.007 0.000 0.295 325 T C 1.433 176.216 174.700 0.139 0.000 1.024 325 T CA -0.316 61.818 62.100 0.057 0.000 1.018 325 T CB -0.171 68.730 68.868 0.054 0.000 1.002 325 T HN 0.235 nan 8.240 nan 0.000 0.532 326 I N 1.233 121.892 120.570 0.148 0.000 2.264 326 I HA -0.168 4.006 4.170 0.007 0.000 0.248 326 I C 2.507 178.715 176.117 0.151 0.000 1.111 326 I CA 1.626 63.013 61.300 0.145 0.000 1.382 326 I CB -0.727 37.353 38.000 0.132 0.000 1.060 326 I HN 0.814 nan 8.210 nan 0.000 0.418 327 S N -0.294 115.530 115.700 0.206 0.000 2.359 327 S HA -0.222 4.253 4.470 0.007 0.000 0.224 327 S C 1.967 176.680 174.600 0.188 0.000 1.035 327 S CA 1.450 59.740 58.200 0.150 0.000 1.018 327 S CB -0.735 62.614 63.200 0.249 0.000 0.876 327 S HN 0.458 nan 8.310 nan 0.000 0.448 328 Y N 1.262 121.596 120.300 0.056 0.000 2.165 328 Y HA -0.171 4.384 4.550 0.008 0.000 0.286 328 Y C 2.473 178.416 175.900 0.072 0.000 1.155 328 Y CA 1.166 59.296 58.100 0.049 0.000 1.164 328 Y CB -1.062 37.434 38.460 0.060 0.000 0.978 328 Y HN 0.495 nan 8.280 nan 0.000 0.513 329 H N -0.613 118.542 119.070 0.143 0.000 2.352 329 H HA -0.155 4.405 4.556 0.007 0.000 0.299 329 H C 1.990 177.319 175.328 0.002 0.000 1.097 329 H CA 1.454 57.529 56.048 0.045 0.000 1.311 329 H CB -0.160 29.594 29.762 -0.012 0.000 1.377 329 H HN 0.257 nan 8.280 nan 0.000 0.504 330 L N -0.079 121.180 121.223 0.060 0.000 2.093 330 L HA -0.138 4.206 4.340 0.007 0.000 0.208 330 L C 2.566 179.399 176.870 -0.062 0.000 1.085 330 L CA 0.463 55.249 54.840 -0.090 0.000 0.755 330 L CB -0.122 41.808 42.059 -0.216 0.000 0.904 330 L HN 0.188 nan 8.230 nan 0.000 0.435 331 V N 0.303 120.189 119.914 -0.047 0.000 2.469 331 V HA -0.232 3.892 4.120 0.007 0.000 0.251 331 V C 2.336 178.395 176.094 -0.057 0.000 1.064 331 V CA 1.938 64.194 62.300 -0.074 0.000 1.066 331 V CB -1.174 30.562 31.823 -0.144 0.000 0.667 331 V HN 0.595 nan 8.190 nan 0.000 0.461 332 G N 0.129 108.921 108.800 -0.012 0.000 2.920 332 G HA2 0.007 3.971 3.960 0.007 0.000 0.208 332 G HA3 0.007 3.971 3.960 0.007 0.000 0.208 332 G C 0.733 175.637 174.900 0.007 0.000 1.159 332 G CA 0.650 45.743 45.100 -0.011 0.000 0.784 332 G HN 0.591 nan 8.290 nan 0.000 0.535 333 T N -2.025 112.533 114.554 0.007 0.000 2.868 333 T HA 0.230 4.585 4.350 0.007 0.000 0.292 333 T C 1.403 176.085 174.700 -0.029 0.000 1.028 333 T CA -0.286 61.821 62.100 0.012 0.000 1.059 333 T CB 2.185 71.044 68.868 -0.015 0.000 0.991 333 T HN 0.139 nan 8.240 nan 0.000 0.531 334 K N 0.897 121.283 120.400 -0.023 0.000 2.034 334 K HA -0.282 4.042 4.320 0.007 0.000 0.214 334 K C 2.120 178.688 176.600 -0.053 0.000 1.051 334 K CA 1.976 58.236 56.287 -0.044 0.000 0.931 334 K CB -0.286 32.196 32.500 -0.029 0.000 0.715 334 K HN 0.584 nan 8.250 nan 0.000 0.446 335 K N 0.568 120.939 120.400 -0.048 0.000 2.063 335 K HA -0.102 4.222 4.320 0.007 0.000 0.208 335 K C 2.017 178.571 176.600 -0.078 0.000 1.048 335 K CA 1.309 57.559 56.287 -0.062 0.000 0.928 335 K CB -0.127 32.330 32.500 -0.072 0.000 0.713 335 K HN 0.178 nan 8.250 nan 0.000 0.442 336 I N 1.182 121.701 120.570 -0.085 0.000 2.315 336 I HA -0.191 3.983 4.170 0.007 0.000 0.248 336 I C 2.111 178.221 176.117 -0.013 0.000 1.117 336 I CA 1.332 62.591 61.300 -0.070 0.000 1.404 336 I CB -1.099 36.856 38.000 -0.076 0.000 1.071 336 I HN 0.320 nan 8.210 nan 0.000 0.419 337 Q N 0.301 120.067 119.800 -0.055 0.000 2.167 337 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 337 Q C 2.168 178.107 176.000 -0.101 0.000 0.970 337 Q CA 1.188 56.934 55.803 -0.094 0.000 0.855 337 Q CB -0.173 28.474 28.738 -0.151 0.000 0.911 337 Q HN 0.618 nan 8.270 nan 0.000 0.438 338 Q N 0.284 120.038 119.800 -0.077 0.000 2.046 338 Q HA -0.189 4.155 4.340 0.007 0.000 0.200 338 Q C 1.965 177.959 176.000 -0.009 0.000 0.975 338 Q CA 1.221 56.985 55.803 -0.066 0.000 0.836 338 Q CB -0.016 28.691 28.738 -0.052 0.000 0.896 338 Q HN 0.222 nan 8.270 nan 0.000 0.428 339 E N 1.067 121.286 120.200 0.033 0.000 2.058 339 E HA -0.161 4.194 4.350 0.007 0.000 0.194 339 E C 1.796 178.519 176.600 0.204 0.000 0.997 339 E CA 1.052 57.523 56.400 0.118 0.000 0.801 339 E CB -0.268 29.499 29.700 0.112 0.000 0.746 339 E HN 0.270 nan 8.360 nan 0.000 0.450 340 L N -0.337 121.014 121.223 0.213 0.000 2.189 340 L HA -0.197 4.147 4.340 0.007 0.000 0.214 340 L C 2.232 179.281 176.870 0.298 0.000 1.097 340 L CA 1.220 56.208 54.840 0.247 0.000 0.764 340 L CB -0.401 41.783 42.059 0.209 0.000 0.900 340 L HN 0.211 nan 8.230 nan 0.000 0.436 341 A N -1.012 121.912 122.820 0.172 0.000 2.178 341 A HA 0.029 4.353 4.320 0.007 0.000 0.211 341 A C 1.054 178.673 177.584 0.058 0.000 1.157 341 A CA 0.001 52.159 52.037 0.201 0.000 0.780 341 A CB -0.054 18.894 19.000 -0.086 0.000 0.828 341 A HN 0.187 nan 8.150 nan 0.000 0.476 342 K N 0.767 121.184 120.400 0.028 0.000 2.397 342 K HA 0.185 4.509 4.320 0.007 0.000 0.265 342 K C -2.564 174.060 176.600 0.039 0.000 0.982 342 K CA -1.450 54.831 56.287 -0.009 0.000 0.931 342 K CB -0.072 32.460 32.500 0.053 0.000 0.943 342 K HN 0.027 nan 8.250 nan 0.000 0.501 343 P HA -0.068 nan 4.420 nan 0.000 0.263 343 P C 0.461 177.811 177.300 0.082 0.000 1.195 343 P CA 0.954 64.117 63.100 0.105 0.000 0.762 343 P CB 0.451 32.266 31.700 0.192 0.000 0.799 344 G N 1.746 110.579 108.800 0.054 0.000 2.205 344 G HA2 -0.313 3.651 3.960 0.007 0.000 0.261 344 G HA3 -0.313 3.651 3.960 0.007 0.000 0.261 344 G C 0.929 175.838 174.900 0.014 0.000 0.980 344 G CA 0.350 45.465 45.100 0.025 0.000 0.632 344 G HN 0.394 nan 8.290 nan 0.000 0.533 345 V N 1.824 121.774 119.914 0.060 0.000 2.273 345 V HA 0.046 4.170 4.120 0.007 0.000 0.242 345 V C 2.645 178.812 176.094 0.122 0.000 1.035 345 V CA 1.706 64.062 62.300 0.094 0.000 1.013 345 V CB -0.685 31.254 31.823 0.193 0.000 0.652 345 V HN 0.433 nan 8.190 nan 0.000 0.452 346 L N 0.866 122.183 121.223 0.156 0.000 2.030 346 L HA -0.298 4.046 4.340 0.007 0.000 0.222 346 L C 2.397 179.313 176.870 0.078 0.000 1.082 346 L CA 2.541 57.472 54.840 0.152 0.000 0.785 346 L CB -0.933 41.121 42.059 -0.007 0.000 0.895 346 L HN 0.416 nan 8.230 nan 0.000 0.439 347 E N -0.413 119.770 120.200 -0.027 0.000 2.401 347 E HA -0.155 4.199 4.350 0.007 0.000 0.199 347 E C 2.118 178.624 176.600 -0.156 0.000 1.023 347 E CA 0.578 56.931 56.400 -0.077 0.000 0.859 347 E CB -0.118 29.540 29.700 -0.070 0.000 0.780 347 E HN 0.473 nan 8.360 nan 0.000 0.523 348 R N -0.876 119.449 120.500 -0.291 0.000 2.237 348 R HA -0.023 4.321 4.340 0.007 0.000 0.219 348 R C 0.568 176.402 176.300 -0.777 0.000 1.080 348 R CA 0.816 56.549 56.100 -0.612 0.000 0.995 348 R CB 0.064 29.759 30.300 -1.009 0.000 0.875 348 R HN 0.216 nan 8.270 nan 0.000 0.462 349 F N -1.031 118.838 119.950 -0.135 0.000 2.688 349 F HA 0.242 4.776 4.527 0.011 0.000 0.310 349 F C -0.261 175.488 175.800 -0.086 0.000 1.098 349 F CA -0.427 57.500 58.000 -0.122 0.000 1.228 349 F CB 1.186 40.094 39.000 -0.153 0.000 1.042 349 F HN -0.334 nan 8.300 nan 0.000 0.557 350 V N 0.553 120.480 119.914 0.022 0.000 2.569 350 V HA 0.197 4.321 4.120 0.007 0.000 0.301 350 V C 0.447 176.519 176.094 -0.037 0.000 1.044 350 V CA -0.915 61.389 62.300 0.006 0.000 0.874 350 V CB 1.756 33.575 31.823 -0.007 0.000 1.002 350 V HN 0.268 nan 8.190 nan 0.000 0.424 351 E N 3.631 123.809 120.200 -0.037 0.000 2.251 351 E HA 0.003 4.357 4.350 0.007 0.000 0.194 351 E C 0.881 177.434 176.600 -0.078 0.000 0.964 351 E CA 0.226 56.592 56.400 -0.057 0.000 0.868 351 E CB 0.173 29.843 29.700 -0.050 0.000 0.828 351 E HN 0.721 nan 8.360 nan 0.000 0.481 352 N N 0.937 119.573 118.700 -0.107 0.000 2.438 352 N HA -0.021 4.723 4.740 0.007 0.000 0.267 352 N C 0.366 175.797 175.510 -0.133 0.000 1.222 352 N CA -0.066 52.867 53.050 -0.195 0.000 0.930 352 N CB 0.624 38.827 38.487 -0.474 0.000 1.083 352 N HN 0.100 nan 8.380 nan 0.000 0.476 353 K N 2.162 122.496 120.400 -0.110 0.000 2.097 353 K HA -0.169 4.155 4.320 0.007 0.000 0.205 353 K C 1.071 177.641 176.600 -0.049 0.000 1.050 353 K CA 1.320 57.565 56.287 -0.069 0.000 0.938 353 K CB 0.029 32.495 32.500 -0.058 0.000 0.718 353 K HN 0.630 nan 8.250 nan 0.000 0.442 354 D N 0.410 120.774 120.400 -0.060 0.000 2.144 354 D HA -0.156 4.488 4.640 0.007 0.000 0.199 354 D C 1.622 177.993 176.300 0.119 0.000 0.984 354 D CA 1.325 55.333 54.000 0.014 0.000 0.834 354 D CB 0.182 40.995 40.800 0.023 0.000 0.955 354 D HN 0.375 nan 8.370 nan 0.000 0.465 355 H N -0.468 118.552 119.070 -0.084 0.000 2.317 355 H HA 0.015 4.575 4.556 0.006 0.000 0.304 355 H C 2.342 177.575 175.328 -0.160 0.000 1.067 355 H CA 0.697 56.673 56.048 -0.120 0.000 1.352 355 H CB 0.147 29.844 29.762 -0.109 0.000 1.398 355 H HN 0.132 nan 8.280 nan 0.000 0.510 356 I N 1.203 121.774 120.570 0.001 0.000 2.121 356 I HA -0.403 3.772 4.170 0.007 0.000 0.243 356 I C 2.848 178.897 176.117 -0.112 0.000 1.047 356 I CA 1.369 62.617 61.300 -0.086 0.000 1.308 356 I CB -0.410 37.548 38.000 -0.070 0.000 1.015 356 I HN 0.325 nan 8.210 nan 0.000 0.410 357 A N 0.330 123.111 122.820 -0.065 0.000 1.877 357 A HA -0.236 4.088 4.320 0.007 0.000 0.216 357 A C 2.317 179.852 177.584 -0.082 0.000 1.186 357 A CA 1.812 53.812 52.037 -0.061 0.000 0.620 357 A CB -0.493 18.488 19.000 -0.032 0.000 0.822 357 A HN 0.376 nan 8.150 nan 0.000 0.443 358 K N -0.593 119.757 120.400 -0.082 0.000 2.057 358 K HA -0.057 4.268 4.320 0.007 0.000 0.207 358 K C 1.943 178.448 176.600 -0.157 0.000 1.049 358 K CA 1.364 57.586 56.287 -0.108 0.000 0.931 358 K CB -0.393 32.035 32.500 -0.120 0.000 0.714 358 K HN 0.455 nan 8.250 nan 0.000 0.440 359 L N 0.667 121.735 121.223 -0.258 0.000 2.005 359 L HA -0.162 4.182 4.340 0.007 0.000 0.207 359 L C 2.538 179.161 176.870 -0.412 0.000 1.072 359 L CA 1.160 55.758 54.840 -0.402 0.000 0.744 359 L CB -0.291 41.414 42.059 -0.589 0.000 0.895 359 L HN 0.104 nan 8.230 nan 0.000 0.433 360 R N -0.116 120.146 120.500 -0.395 0.000 2.193 360 R HA -0.087 4.257 4.340 0.007 0.000 0.229 360 R C 2.104 178.364 176.300 -0.067 0.000 1.110 360 R CA 1.176 57.100 56.100 -0.294 0.000 0.988 360 R CB -0.493 29.691 30.300 -0.194 0.000 0.871 360 R HN 0.374 nan 8.270 nan 0.000 0.458 361 A N 0.546 123.337 122.820 -0.049 0.000 2.014 361 A HA -0.119 4.206 4.320 0.007 0.000 0.218 361 A C 2.304 179.928 177.584 0.066 0.000 1.163 361 A CA 1.245 53.284 52.037 0.004 0.000 0.652 361 A CB -0.395 18.589 19.000 -0.027 0.000 0.808 361 A HN 0.589 nan 8.150 nan 0.000 0.449 362 C N -3.279 116.113 119.300 0.154 0.000 2.791 362 C HA 0.542 5.006 4.460 0.007 0.000 0.270 362 C C 0.245 175.484 174.990 0.415 0.000 1.257 362 C CA -1.157 58.028 59.018 0.278 0.000 1.699 362 C CB -1.653 26.326 27.740 0.398 0.000 1.904 362 C HN 0.242 nan 8.230 nan 0.000 0.603 363 F N 2.810 122.810 119.950 0.082 0.000 2.411 363 F HA 0.588 5.119 4.527 0.006 0.000 0.355 363 F C 1.036 176.831 175.800 -0.008 0.000 1.117 363 F CA -1.129 56.897 58.000 0.044 0.000 1.139 363 F CB 0.546 39.556 39.000 0.016 0.000 1.120 363 F HN 0.327 nan 8.300 nan 0.000 0.493 364 A N 3.409 126.274 122.820 0.074 0.000 2.520 364 A HA 0.441 4.765 4.320 0.007 0.000 0.245 364 A C 0.883 178.404 177.584 -0.104 0.000 1.072 364 A CA 0.152 52.181 52.037 -0.012 0.000 0.761 364 A CB -0.357 18.604 19.000 -0.066 0.000 1.004 364 A HN 0.936 nan 8.150 nan 0.000 0.499 365 G N 0.506 109.212 108.800 -0.156 0.000 2.432 365 G HA2 0.441 4.405 3.960 0.007 0.000 0.239 365 G HA3 0.441 4.405 3.960 0.007 0.000 0.239 365 G C -0.457 173.836 174.900 -1.013 0.000 1.291 365 G CA -0.063 44.668 45.100 -0.616 0.000 0.863 365 G HN 1.114 nan 8.290 nan 0.000 0.560 366 L N 1.894 122.323 121.223 -1.324 0.000 2.466 366 L HA 0.772 5.116 4.340 0.007 0.000 0.258 366 L C -1.436 174.887 176.870 -0.912 0.000 0.973 366 L CA -1.130 53.220 54.840 -0.816 0.000 0.826 366 L CB 1.916 43.763 42.059 -0.353 0.000 1.372 366 L HN 0.656 nan 8.230 nan 0.000 0.409 367 W N 1.753 123.106 121.300 0.088 0.000 3.074 367 W HA 0.374 5.032 4.660 -0.003 0.000 0.332 367 W C -0.111 176.435 176.519 0.045 0.000 1.253 367 W CA -0.390 56.998 57.345 0.071 0.000 1.180 367 W CB 1.664 31.171 29.460 0.079 0.000 1.445 367 W HN 0.577 nan 8.180 nan 0.000 0.573 368 S N 0.763 116.624 115.700 0.269 0.000 3.171 368 S HA 0.259 4.733 4.470 0.007 0.000 0.170 368 S C 0.417 175.070 174.600 0.087 0.000 0.773 368 S CA 0.282 58.561 58.200 0.132 0.000 1.114 368 S CB -0.462 62.789 63.200 0.084 0.000 0.657 368 S HN 0.356 nan 8.310 nan 0.000 0.624 369 L N 2.277 123.529 121.223 0.050 0.000 3.029 369 L HA 0.564 4.908 4.340 0.007 0.000 0.231 369 L C -0.600 176.283 176.870 0.022 0.000 1.327 369 L CA -0.452 54.403 54.840 0.026 0.000 1.166 369 L CB -0.764 41.298 42.059 0.005 0.000 1.532 369 L HN 0.313 nan 8.230 nan 0.000 0.473 370 E N 0.723 120.944 120.200 0.035 0.000 2.159 370 E HA -0.057 4.297 4.350 0.007 0.000 0.272 370 E C 0.272 176.833 176.600 -0.065 0.000 1.138 370 E CA -0.019 56.377 56.400 -0.007 0.000 0.915 370 E CB 1.308 30.998 29.700 -0.017 0.000 1.028 370 E HN 0.440 nan 8.360 nan 0.000 0.423 371 D N 3.298 123.666 120.400 -0.054 0.000 2.149 371 D HA -0.236 4.408 4.640 0.007 0.000 0.194 371 D C 1.669 177.903 176.300 -0.110 0.000 1.001 371 D CA 1.568 55.525 54.000 -0.071 0.000 0.849 371 D CB 0.286 41.058 40.800 -0.046 0.000 0.939 371 D HN 0.396 nan 8.370 nan 0.000 0.449 372 S N -0.089 115.542 115.700 -0.115 0.000 2.383 372 S HA -0.175 4.299 4.470 0.007 0.000 0.227 372 S C 1.327 175.788 174.600 -0.232 0.000 1.026 372 S CA 1.921 60.037 58.200 -0.141 0.000 0.981 372 S CB -0.166 62.973 63.200 -0.102 0.000 0.818 372 S HN 0.275 nan 8.310 nan 0.000 0.472 373 D N 0.119 120.304 120.400 -0.358 0.000 2.271 373 D HA 0.162 4.806 4.640 0.007 0.000 0.206 373 D C 1.190 177.162 176.300 -0.548 0.000 0.967 373 D CA 0.912 54.576 54.000 -0.559 0.000 0.867 373 D CB 0.248 40.409 40.800 -1.065 0.000 0.960 373 D HN 0.613 nan 8.370 nan 0.000 0.509 374 I N -2.540 117.809 120.570 -0.369 0.000 4.453 374 I HA 0.210 4.384 4.170 0.007 0.000 0.342 374 I C 0.063 176.077 176.117 -0.171 0.000 1.341 374 I CA -0.117 61.018 61.300 -0.276 0.000 1.217 374 I CB 0.325 38.234 38.000 -0.151 0.000 1.545 374 I HN -0.233 nan 8.210 nan 0.000 0.557 375 V N 0.447 120.258 119.914 -0.171 0.000 3.114 375 V HA 0.284 4.408 4.120 0.007 0.000 0.202 375 V C 2.027 177.997 176.094 -0.207 0.000 1.211 375 V CA 0.271 62.487 62.300 -0.141 0.000 1.339 375 V CB -0.567 31.200 31.823 -0.093 0.000 1.128 375 V HN 0.147 nan 8.190 nan 0.000 0.502 376 K N 0.286 120.579 120.400 -0.179 0.000 2.228 376 K HA 0.024 4.348 4.320 0.007 0.000 0.202 376 K C 2.035 178.514 176.600 -0.201 0.000 1.051 376 K CA 0.851 57.038 56.287 -0.167 0.000 0.960 376 K CB -0.239 32.197 32.500 -0.106 0.000 0.743 376 K HN 0.314 nan 8.250 nan 0.000 0.458 377 K N 0.013 120.261 120.400 -0.254 0.000 2.127 377 K HA -0.172 4.153 4.320 0.007 0.000 0.208 377 K C 1.909 178.283 176.600 -0.378 0.000 1.047 377 K CA 1.649 57.788 56.287 -0.247 0.000 0.927 377 K CB -0.024 32.338 32.500 -0.230 0.000 0.716 377 K HN 0.093 nan 8.250 nan 0.000 0.450 378 A N 0.891 123.320 122.820 -0.652 0.000 1.956 378 A HA 0.039 4.363 4.320 0.007 0.000 0.212 378 A C 2.011 179.435 177.584 -0.267 0.000 1.188 378 A CA 0.288 51.838 52.037 -0.812 0.000 0.675 378 A CB -0.236 18.034 19.000 -1.216 0.000 0.845 378 A HN 0.105 nan 8.150 nan 0.000 0.455 379 I N -0.088 120.359 120.570 -0.206 0.000 2.113 379 I HA -0.194 3.980 4.170 0.007 0.000 0.242 379 I C 1.083 177.171 176.117 -0.047 0.000 1.064 379 I CA 1.059 62.303 61.300 -0.095 0.000 1.320 379 I CB -0.179 37.768 38.000 -0.088 0.000 1.028 379 I HN 0.254 nan 8.210 nan 0.000 0.406 380 E N 1.900 122.070 120.200 -0.051 0.000 2.259 380 E HA 0.050 4.404 4.350 0.007 0.000 0.281 380 E C -0.513 176.109 176.600 0.036 0.000 1.027 380 E CA -0.118 56.279 56.400 -0.005 0.000 0.838 380 E CB 0.694 30.389 29.700 -0.009 0.000 1.066 380 E HN 0.245 nan 8.360 nan 0.000 0.401 381 N N 3.336 122.081 118.700 0.075 0.000 2.771 381 N HA -0.135 4.609 4.740 0.007 0.000 0.249 381 N C -2.127 173.527 175.510 0.239 0.000 1.069 381 N CA 0.467 53.606 53.050 0.149 0.000 0.688 381 N CB -1.099 37.499 38.487 0.185 0.000 0.928 381 N HN 0.443 nan 8.380 nan 0.000 0.551 382 P HA -0.161 nan 4.420 nan 0.000 0.230 382 P C 1.401 178.882 177.300 0.301 0.000 1.158 382 P CA 0.886 64.125 63.100 0.230 0.000 0.769 382 P CB 0.315 32.093 31.700 0.131 0.000 0.807 383 E N 0.493 120.854 120.200 0.267 0.000 2.330 383 E HA -0.273 4.081 4.350 0.007 0.000 0.239 383 E C 1.398 178.231 176.600 0.388 0.000 1.097 383 E CA 1.750 58.329 56.400 0.299 0.000 1.031 383 E CB -1.048 28.788 29.700 0.226 0.000 0.885 383 E HN 0.138 nan 8.360 nan 0.000 0.479 384 L N 0.106 121.499 121.223 0.284 0.000 1.984 384 L HA 0.111 4.456 4.340 0.007 0.000 0.207 384 L C 0.874 177.775 176.870 0.052 0.000 1.111 384 L CA 1.160 56.028 54.840 0.046 0.000 0.770 384 L CB -1.095 40.620 42.059 -0.573 0.000 0.900 384 L HN 0.137 nan 8.230 nan 0.000 0.441 385 F N -0.507 119.524 119.950 0.135 0.000 2.585 385 F HA 0.043 4.574 4.527 0.006 0.000 0.358 385 F C 0.413 176.225 175.800 0.020 0.000 1.068 385 F CA 0.399 58.459 58.000 0.099 0.000 1.301 385 F CB -0.445 38.609 39.000 0.090 0.000 0.964 385 F HN -0.217 nan 8.300 nan 0.000 0.608 386 V N 4.264 124.229 119.914 0.085 0.000 2.656 386 V HA 0.361 4.485 4.120 0.007 0.000 0.307 386 V C -0.092 175.965 176.094 -0.061 0.000 1.051 386 V CA -1.071 61.125 62.300 -0.174 0.000 0.893 386 V CB 2.017 33.598 31.823 -0.402 0.000 0.999 386 V HN 0.627 nan 8.190 nan 0.000 0.426 387 M N 4.677 124.213 119.600 -0.107 0.000 2.144 387 M HA 0.492 4.976 4.480 0.007 0.000 0.356 387 M C -0.319 175.929 176.300 -0.087 0.000 1.217 387 M CA -0.100 55.179 55.300 -0.035 0.000 1.087 387 M CB 0.992 33.587 32.600 -0.007 0.000 1.609 387 M HN 0.536 nan 8.290 nan 0.000 0.467 388 K N 3.356 123.738 120.400 -0.029 0.000 2.328 388 K HA 0.578 4.902 4.320 0.007 0.000 0.246 388 K C -2.707 173.907 176.600 0.024 0.000 0.955 388 K CA -2.019 54.250 56.287 -0.029 0.000 0.817 388 K CB 1.562 34.042 32.500 -0.033 0.000 1.208 388 K HN 0.219 nan 8.250 nan 0.000 0.432 389 P HA -0.090 nan 4.420 nan 0.000 0.264 389 P C -0.288 177.059 177.300 0.078 0.000 1.183 389 P CA 0.466 63.590 63.100 0.041 0.000 0.763 389 P CB 0.481 32.177 31.700 -0.007 0.000 0.807 397 N N 0.778 119.485 118.700 0.012 0.000 2.479 397 N HA 0.371 5.115 4.740 0.007 0.000 0.257 397 N C -0.317 175.110 175.510 -0.138 0.000 1.232 397 N CA 0.322 53.310 53.050 -0.105 0.000 0.920 397 N CB 0.733 39.147 38.487 -0.121 0.000 1.105 397 N HN 0.374 nan 8.380 nan 0.000 0.444 398 I N 1.766 122.171 120.570 -0.275 0.000 2.433 398 I HA 0.335 4.509 4.170 0.007 0.000 0.292 398 I C -0.785 175.149 176.117 -0.306 0.000 1.001 398 I CA -0.715 60.496 61.300 -0.149 0.000 1.119 398 I CB 0.839 38.808 38.000 -0.052 0.000 1.289 398 I HN 0.310 nan 8.210 nan 0.000 0.438 399 Y N 2.889 123.219 120.300 0.051 0.000 2.598 399 Y HA 0.730 5.285 4.550 0.008 0.000 0.340 399 Y C 1.098 177.042 175.900 0.073 0.000 1.038 399 Y CA -0.044 58.094 58.100 0.064 0.000 1.100 399 Y CB 1.570 40.059 38.460 0.047 0.000 1.281 399 Y HN 0.811 nan 8.280 nan 0.000 0.488 400 G N 1.186 110.146 108.800 0.266 0.000 2.596 400 G HA2 -0.380 3.584 3.960 0.007 0.000 0.304 400 G HA3 -0.380 3.584 3.960 0.007 0.000 0.304 400 G C 0.660 175.642 174.900 0.136 0.000 1.189 400 G CA 0.914 46.132 45.100 0.197 0.000 0.986 400 G HN 0.626 nan 8.290 nan 0.000 0.548 401 D N 0.896 121.361 120.400 0.108 0.000 2.149 401 D HA 0.092 4.736 4.640 0.007 0.000 0.201 401 D C 2.473 178.812 176.300 0.066 0.000 0.972 401 D CA 1.504 55.549 54.000 0.076 0.000 0.835 401 D CB -0.312 40.524 40.800 0.060 0.000 0.966 401 D HN 0.590 nan 8.370 nan 0.000 0.476 402 E N 0.473 120.718 120.200 0.075 0.000 2.204 402 E HA -0.092 4.262 4.350 0.007 0.000 0.195 402 E C 1.996 178.626 176.600 0.049 0.000 0.990 402 E CA 0.067 56.503 56.400 0.059 0.000 0.821 402 E CB -0.187 29.554 29.700 0.068 0.000 0.750 402 E HN 0.201 nan 8.360 nan 0.000 0.477 403 L N 1.171 122.432 121.223 0.063 0.000 2.191 403 L HA -0.140 4.204 4.340 0.007 0.000 0.212 403 L C 2.084 178.967 176.870 0.020 0.000 1.103 403 L CA 0.917 55.783 54.840 0.045 0.000 0.769 403 L CB -0.157 41.945 42.059 0.071 0.000 0.908 403 L HN 0.057 nan 8.230 nan 0.000 0.438 404 R N 0.386 120.899 120.500 0.020 0.000 2.575 404 R HA -0.278 4.067 4.340 0.007 0.000 0.243 404 R C 1.119 177.423 176.300 0.006 0.000 1.233 404 R CA 1.228 57.333 56.100 0.007 0.000 1.204 404 R CB -0.455 29.854 30.300 0.015 0.000 0.773 404 R HN 0.468 nan 8.270 nan 0.000 0.516 405 E N -0.179 120.027 120.200 0.009 0.000 2.130 405 E HA -0.126 4.229 4.350 0.007 0.000 0.196 405 E C 1.620 178.221 176.600 0.000 0.000 0.998 405 E CA 2.026 58.430 56.400 0.007 0.000 0.806 405 E CB -0.345 29.361 29.700 0.010 0.000 0.738 405 E HN 0.332 nan 8.360 nan 0.000 0.459 406 T N 0.261 114.809 114.554 -0.011 0.000 2.821 406 T HA -0.031 4.323 4.350 0.007 0.000 0.267 406 T C 1.722 176.406 174.700 -0.028 0.000 1.046 406 T CA 0.543 62.626 62.100 -0.028 0.000 1.139 406 T CB -0.160 68.672 68.868 -0.060 0.000 0.871 406 T HN 0.104 nan 8.240 nan 0.000 0.454 407 L N 0.359 121.569 121.223 -0.021 0.000 2.353 407 L HA 0.022 4.367 4.340 0.007 0.000 0.220 407 L C 2.019 178.881 176.870 -0.012 0.000 1.133 407 L CA 0.846 55.675 54.840 -0.018 0.000 0.798 407 L CB -0.204 41.848 42.059 -0.012 0.000 0.922 407 L HN 0.300 nan 8.230 nan 0.000 0.445 408 L N -1.788 119.431 121.223 -0.006 0.000 2.357 408 L HA 0.056 4.400 4.340 0.007 0.000 0.211 408 L C 1.326 178.196 176.870 0.000 0.000 1.075 408 L CA 0.162 55.001 54.840 -0.001 0.000 0.830 408 L CB -0.001 42.060 42.059 0.003 0.000 0.996 408 L HN 0.048 nan 8.230 nan 0.000 0.467 420 A N 0.800 123.514 122.820 -0.177 0.000 2.626 420 A HA 0.575 4.899 4.320 0.007 0.000 0.293 420 A C -0.364 177.266 177.584 0.077 0.000 1.111 420 A CA -0.200 51.798 52.037 -0.065 0.000 0.874 420 A CB -0.334 18.640 19.000 -0.043 0.000 1.451 420 A HN 1.155 nan 8.150 nan 0.000 0.396 421 Y N 1.513 121.810 120.300 -0.004 0.000 2.337 421 Y HA 0.045 4.602 4.550 0.011 0.000 0.293 421 Y C 0.961 176.873 175.900 0.019 0.000 1.123 421 Y CA 1.109 59.211 58.100 0.004 0.000 1.201 421 Y CB 0.340 38.800 38.460 -0.000 0.000 1.011 421 Y HN 0.783 nan 8.280 nan 0.000 0.545 422 I N -2.356 118.325 120.570 0.185 0.000 3.023 422 I HA 0.367 4.541 4.170 0.007 0.000 0.312 422 I C -1.134 175.067 176.117 0.140 0.000 1.056 422 I CA -1.171 60.206 61.300 0.128 0.000 1.033 422 I CB 1.539 39.589 38.000 0.084 0.000 1.233 422 I HN -0.293 nan 8.210 nan 0.000 0.462 423 L N 4.476 125.821 121.223 0.203 0.000 2.322 423 L HA 0.699 5.043 4.340 0.007 0.000 0.281 423 L C -0.753 176.351 176.870 0.391 0.000 1.014 423 L CA -0.520 54.499 54.840 0.298 0.000 0.815 423 L CB 1.513 43.766 42.059 0.324 0.000 1.247 423 L HN 1.030 nan 8.230 nan 0.000 0.421 424 M N 3.273 123.077 119.600 0.340 0.000 2.716 424 M HA 0.449 4.934 4.480 0.007 0.000 0.278 424 M C -1.157 175.302 176.300 0.265 0.000 1.281 424 M CA -0.860 54.581 55.300 0.235 0.000 0.814 424 M CB 2.072 34.674 32.600 0.003 0.000 1.719 424 M HN 0.602 nan 8.290 nan 0.000 0.457 425 Q N 2.071 121.936 119.800 0.110 0.000 2.304 425 Q HA 0.314 4.658 4.340 0.007 0.000 0.260 425 Q C -0.917 175.020 176.000 -0.107 0.000 0.965 425 Q CA -0.325 55.441 55.803 -0.063 0.000 0.898 425 Q CB 1.140 29.873 28.738 -0.008 0.000 1.196 425 Q HN 0.772 nan 8.270 nan 0.000 0.402 426 R N 3.937 124.331 120.500 -0.177 0.000 2.438 426 R HA 0.302 4.646 4.340 0.007 0.000 0.287 426 R C -0.717 175.429 176.300 -0.258 0.000 1.077 426 R CA -0.199 55.761 56.100 -0.234 0.000 1.034 426 R CB 0.526 30.621 30.300 -0.342 0.000 0.993 426 R HN 0.658 nan 8.270 nan 0.000 0.459 427 I N 4.930 125.332 120.570 -0.279 0.000 2.336 427 I HA 0.215 4.389 4.170 0.007 0.000 0.292 427 I C -0.789 175.118 176.117 -0.350 0.000 0.991 427 I CA -0.385 60.819 61.300 -0.160 0.000 1.227 427 I CB 1.134 39.102 38.000 -0.053 0.000 1.366 427 I HN 0.488 nan 8.210 nan 0.000 0.466 428 F N 7.654 127.626 119.950 0.037 0.000 2.332 428 F HA 0.425 4.956 4.527 0.006 0.000 0.368 428 F C -2.186 173.635 175.800 0.034 0.000 1.110 428 F CA -2.335 55.685 58.000 0.033 0.000 1.087 428 F CB 0.631 39.644 39.000 0.022 0.000 1.235 428 F HN 0.217 nan 8.300 nan 0.000 0.470 429 P HA 0.226 nan 4.420 nan 0.000 0.277 429 P C -0.751 176.621 177.300 0.119 0.000 1.240 429 P CA -0.651 62.527 63.100 0.129 0.000 0.798 429 P CB 0.922 32.682 31.700 0.100 0.000 0.979 430 A N 2.048 124.927 122.820 0.099 0.000 2.489 430 A HA 0.222 4.546 4.320 0.007 0.000 0.289 430 A C 0.604 178.236 177.584 0.080 0.000 1.216 430 A CA 0.624 52.705 52.037 0.073 0.000 0.883 430 A CB -1.135 17.899 19.000 0.056 0.000 1.110 430 A HN 0.451 nan 8.150 nan 0.000 0.523 431 T N 1.792 116.385 114.554 0.065 0.000 2.909 431 T HA 0.544 4.898 4.350 0.007 0.000 0.289 431 T C 0.078 174.817 174.700 0.065 0.000 1.005 431 T CA 0.123 62.269 62.100 0.076 0.000 1.084 431 T CB 0.595 69.500 68.868 0.061 0.000 0.975 431 T HN 0.774 nan 8.240 nan 0.000 0.509 432 S N 2.933 118.692 115.700 0.098 0.000 2.541 432 S HA 0.629 5.103 4.470 0.007 0.000 0.271 432 S C -2.933 171.742 174.600 0.124 0.000 1.133 432 S CA -1.325 56.919 58.200 0.074 0.000 0.876 432 S CB 1.589 64.823 63.200 0.058 0.000 1.105 432 S HN 0.412 nan 8.310 nan 0.000 0.470 433 P HA 0.495 nan 4.420 nan 0.000 0.276 433 P C -1.483 175.985 177.300 0.280 0.000 1.230 433 P CA -0.155 62.974 63.100 0.049 0.000 0.776 433 P CB 0.920 32.462 31.700 -0.264 0.000 0.888 434 A N 3.562 126.623 122.820 0.402 0.000 2.515 434 A HA 0.733 5.058 4.320 0.007 0.000 0.296 434 A C -1.187 176.492 177.584 0.159 0.000 1.094 434 A CA -0.602 51.616 52.037 0.302 0.000 0.718 434 A CB 1.158 20.281 19.000 0.205 0.000 1.307 434 A HN 0.334 nan 8.150 nan 0.000 0.408 435 I N 1.495 122.107 120.570 0.070 0.000 2.354 435 I HA 0.429 4.603 4.170 0.007 0.000 0.292 435 I C -0.676 175.460 176.117 0.031 0.000 0.989 435 I CA -0.361 60.944 61.300 0.007 0.000 1.188 435 I CB 0.613 38.581 38.000 -0.053 0.000 1.342 435 I HN 0.467 nan 8.210 nan 0.000 0.457 436 L N 6.440 127.704 121.223 0.068 0.000 2.333 436 L HA 0.630 4.974 4.340 0.007 0.000 0.280 436 L C -0.540 176.401 176.870 0.118 0.000 1.004 436 L CA -0.854 54.033 54.840 0.078 0.000 0.820 436 L CB 2.119 44.215 42.059 0.062 0.000 1.247 436 L HN 0.206 nan 8.230 nan 0.000 0.416 437 V N 3.649 123.636 119.914 0.122 0.000 2.409 437 V HA 0.584 4.708 4.120 0.007 0.000 0.291 437 V C -0.243 176.010 176.094 0.265 0.000 1.020 437 V CA -0.563 61.837 62.300 0.168 0.000 0.848 437 V CB 1.793 33.648 31.823 0.054 0.000 0.990 437 V HN 0.741 nan 8.190 nan 0.000 0.430 438 R N 3.146 123.801 120.500 0.258 0.000 2.522 438 R HA 0.343 4.687 4.340 0.007 0.000 0.283 438 R C -0.730 175.664 176.300 0.156 0.000 1.074 438 R CA -0.550 55.655 56.100 0.176 0.000 0.925 438 R CB 1.260 31.595 30.300 0.058 0.000 1.205 438 R HN 0.769 nan 8.270 nan 0.000 0.436 439 D N 3.032 123.448 120.400 0.026 0.000 2.704 439 D HA -0.191 4.453 4.640 0.007 0.000 0.232 439 D C 0.774 177.229 176.300 0.258 0.000 1.183 439 D CA 2.367 56.416 54.000 0.082 0.000 0.647 439 D CB -0.855 39.944 40.800 -0.003 0.000 1.013 439 D HN 1.016 nan 8.370 nan 0.000 0.415 440 G N -0.354 108.763 108.800 0.528 0.000 2.184 440 G HA2 -0.327 3.637 3.960 0.007 0.000 0.264 440 G HA3 -0.327 3.637 3.960 0.007 0.000 0.264 440 G C 0.206 175.211 174.900 0.175 0.000 0.975 440 G CA 0.295 45.518 45.100 0.205 0.000 0.642 440 G HN 0.595 nan 8.290 nan 0.000 0.536 441 N N 0.165 118.988 118.700 0.204 0.000 2.258 441 N HA 0.561 5.305 4.740 0.007 0.000 0.299 441 N C 0.004 175.661 175.510 0.246 0.000 1.047 441 N CA -0.263 52.903 53.050 0.195 0.000 0.814 441 N CB 1.383 39.902 38.487 0.052 0.000 1.413 441 N HN 0.431 nan 8.380 nan 0.000 0.478 442 W N 0.629 121.908 121.300 -0.034 0.000 2.578 442 W HA 0.753 5.417 4.660 0.007 0.000 0.364 442 W C -0.623 175.858 176.519 -0.064 0.000 1.144 442 W CA -0.563 56.749 57.345 -0.055 0.000 1.242 442 W CB 0.234 29.643 29.460 -0.085 0.000 1.382 442 W HN 0.328 nan 8.180 nan 0.000 0.625 443 D N -0.875 119.538 120.400 0.022 0.000 2.694 443 D HA 0.258 4.902 4.640 0.007 0.000 0.260 443 D C -1.188 175.066 176.300 -0.077 0.000 1.250 443 D CA -0.132 53.780 54.000 -0.145 0.000 0.763 443 D CB 2.031 42.757 40.800 -0.123 0.000 1.311 443 D HN 0.434 nan 8.370 nan 0.000 0.420 444 T N -1.253 113.196 114.554 -0.176 0.000 2.925 444 T HA 0.902 5.256 4.350 0.007 0.000 0.285 444 T C 0.307 174.901 174.700 -0.178 0.000 1.021 444 T CA -0.362 61.552 62.100 -0.310 0.000 1.042 444 T CB 1.749 70.193 68.868 -0.706 0.000 1.037 444 T HN 0.507 nan 8.240 nan 0.000 0.481 445 G N 0.510 109.248 108.800 -0.103 0.000 2.623 445 G HA2 0.530 4.494 3.960 0.007 0.000 0.290 445 G HA3 0.530 4.494 3.960 0.007 0.000 0.290 445 G C -1.783 173.085 174.900 -0.053 0.000 1.437 445 G CA -0.902 44.169 45.100 -0.048 0.000 0.798 445 G HN 0.890 nan 8.290 nan 0.000 0.488 446 H N -0.138 119.039 119.070 0.179 0.000 2.511 446 H HA 0.571 5.131 4.556 0.007 0.000 0.328 446 H C -0.102 175.285 175.328 0.098 0.000 1.044 446 H CA -0.456 55.659 56.048 0.111 0.000 1.212 446 H CB 1.684 31.472 29.762 0.043 0.000 1.428 446 H HN 0.585 nan 8.280 nan 0.000 0.483 447 V N 2.038 122.071 119.914 0.199 0.000 2.960 447 V HA 0.620 4.744 4.120 0.007 0.000 0.315 447 V C 0.198 176.378 176.094 0.144 0.000 1.087 447 V CA -1.094 61.299 62.300 0.155 0.000 0.982 447 V CB 2.448 34.360 31.823 0.149 0.000 1.039 447 V HN 0.720 nan 8.190 nan 0.000 0.437 448 I N 0.174 120.824 120.570 0.133 0.000 2.648 448 I HA 0.801 4.975 4.170 0.007 0.000 0.304 448 I C -0.462 175.745 176.117 0.151 0.000 1.009 448 I CA -0.292 61.088 61.300 0.134 0.000 1.114 448 I CB 2.228 40.298 38.000 0.117 0.000 1.293 448 I HN 0.642 nan 8.210 nan 0.000 0.449 449 S N 3.718 119.524 115.700 0.177 0.000 2.482 449 S HA 0.449 4.923 4.470 0.007 0.000 0.303 449 S C -0.753 173.982 174.600 0.225 0.000 1.091 449 S CA -0.602 57.720 58.200 0.203 0.000 1.057 449 S CB 1.517 64.858 63.200 0.234 0.000 1.031 449 S HN 0.647 nan 8.310 nan 0.000 0.485 450 E N 1.603 121.922 120.200 0.198 0.000 2.155 450 E HA 0.554 4.908 4.350 0.007 0.000 0.264 450 E C -0.918 175.798 176.600 0.193 0.000 0.886 450 E CA -0.612 55.901 56.400 0.189 0.000 0.752 450 E CB 1.661 31.434 29.700 0.121 0.000 1.133 450 E HN 0.606 nan 8.360 nan 0.000 0.414 451 A N 2.782 125.746 122.820 0.240 0.000 2.260 451 A HA 0.665 4.989 4.320 0.007 0.000 0.308 451 A C 0.179 177.839 177.584 0.126 0.000 1.254 451 A CA -0.422 51.738 52.037 0.205 0.000 0.874 451 A CB 0.947 20.047 19.000 0.167 0.000 1.153 451 A HN 0.611 nan 8.150 nan 0.000 0.527 452 G N 2.057 110.883 108.800 0.044 0.000 2.417 452 G HA2 0.551 4.515 3.960 0.007 0.000 0.320 452 G HA3 0.551 4.515 3.960 0.007 0.000 0.320 452 G C -0.525 174.226 174.900 -0.249 0.000 1.204 452 G CA -0.408 44.600 45.100 -0.153 0.000 0.923 452 G HN 0.555 nan 8.290 nan 0.000 0.466 453 I N 2.560 122.987 120.570 -0.239 0.000 2.339 453 I HA 0.323 4.497 4.170 0.007 0.000 0.290 453 I C -0.484 175.494 176.117 -0.231 0.000 0.994 453 I CA -0.761 60.440 61.300 -0.164 0.000 1.191 453 I CB 1.091 39.045 38.000 -0.077 0.000 1.343 453 I HN 0.242 nan 8.210 nan 0.000 0.458 454 F N 3.807 123.801 119.950 0.073 0.000 2.418 454 F HA 0.549 5.080 4.527 0.007 0.000 0.341 454 F C 1.187 177.029 175.800 0.070 0.000 1.120 454 F CA -0.052 57.984 58.000 0.060 0.000 1.232 454 F CB 1.048 40.086 39.000 0.063 0.000 1.175 454 F HN 0.468 nan 8.300 nan 0.000 0.569 455 G N 0.206 109.172 108.800 0.276 0.000 2.519 455 G HA2 0.623 4.587 3.960 0.007 0.000 0.307 455 G HA3 0.623 4.587 3.960 0.007 0.000 0.307 455 G C -1.302 173.729 174.900 0.218 0.000 1.266 455 G CA -0.856 44.374 45.100 0.217 0.000 0.970 455 G HN 0.669 nan 8.290 nan 0.000 0.481 456 T N -1.644 113.026 114.554 0.193 0.000 2.856 456 T HA 0.686 5.041 4.350 0.007 0.000 0.283 456 T C -1.294 173.564 174.700 0.263 0.000 1.008 456 T CA -0.794 61.418 62.100 0.187 0.000 0.997 456 T CB 2.021 70.949 68.868 0.101 0.000 0.992 456 T HN 0.677 nan 8.240 nan 0.000 0.454 457 Y N 2.164 122.526 120.300 0.103 0.000 2.470 457 Y HA 0.686 5.240 4.550 0.008 0.000 0.341 457 Y C -2.233 173.722 175.900 0.092 0.000 1.021 457 Y CA -1.574 56.592 58.100 0.111 0.000 1.025 457 Y CB 1.854 40.409 38.460 0.159 0.000 1.266 457 Y HN 0.888 nan 8.280 nan 0.000 0.448 458 L N 7.129 128.181 121.223 -0.284 0.000 2.505 458 L HA 0.679 5.023 4.340 0.007 0.000 0.266 458 L C -1.692 174.956 176.870 -0.371 0.000 0.954 458 L CA -0.507 54.212 54.840 -0.203 0.000 0.852 458 L CB 1.745 43.755 42.059 -0.082 0.000 1.282 458 L HN 0.823 nan 8.230 nan 0.000 0.403 459 R N 2.195 122.550 120.500 -0.241 0.000 2.774 459 R HA 0.696 5.040 4.340 0.007 0.000 0.272 459 R C -1.497 174.779 176.300 -0.040 0.000 1.000 459 R CA -0.886 55.115 56.100 -0.165 0.000 0.906 459 R CB 1.653 31.852 30.300 -0.168 0.000 1.227 459 R HN 0.550 nan 8.270 nan 0.000 0.468 460 N N 1.819 120.504 118.700 -0.025 0.000 2.407 460 N HA 0.085 4.829 4.740 0.007 0.000 0.277 460 N C -1.020 174.497 175.510 0.011 0.000 0.995 460 N CA -0.775 52.275 53.050 0.000 0.000 0.903 460 N CB 1.382 39.864 38.487 -0.009 0.000 1.218 460 N HN 0.656 nan 8.380 nan 0.000 0.487 461 K N 3.350 123.767 120.400 0.028 0.000 4.788 461 K HA -0.264 4.061 4.320 0.007 0.000 0.269 461 K C -1.049 175.568 176.600 0.030 0.000 0.678 461 K CA 1.211 57.520 56.287 0.037 0.000 0.716 461 K CB -0.941 31.577 32.500 0.030 0.000 2.155 461 K HN 0.689 nan 8.250 nan 0.000 0.370 462 D N -1.643 118.779 120.400 0.037 0.000 2.619 462 D HA -0.142 4.502 4.640 0.007 0.000 0.181 462 D C -0.241 176.071 176.300 0.019 0.000 0.913 462 D CA 1.467 55.488 54.000 0.035 0.000 0.996 462 D CB -0.655 40.164 40.800 0.032 0.000 1.043 462 D HN 0.761 nan 8.370 nan 0.000 0.466 463 K N 1.127 121.530 120.400 0.004 0.000 2.211 463 K HA 0.394 4.718 4.320 0.007 0.000 0.275 463 K C -0.248 176.331 176.600 -0.036 0.000 1.024 463 K CA -0.540 55.741 56.287 -0.009 0.000 0.887 463 K CB 0.778 33.271 32.500 -0.011 0.000 1.084 463 K HN -0.095 nan 8.250 nan 0.000 0.463 464 I N 7.153 127.697 120.570 -0.043 0.000 2.297 464 I HA 0.097 4.272 4.170 0.007 0.000 0.291 464 I C 0.975 177.038 176.117 -0.090 0.000 1.033 464 I CA -0.078 61.159 61.300 -0.105 0.000 1.253 464 I CB 0.793 38.753 38.000 -0.068 0.000 1.396 464 I HN 0.727 nan 8.210 nan 0.000 0.476 465 I N 6.335 126.831 120.570 -0.123 0.000 2.512 465 I HA 0.109 4.283 4.170 0.007 0.000 0.247 465 I C 0.704 176.780 176.117 -0.068 0.000 1.094 465 I CA 1.078 62.334 61.300 -0.073 0.000 1.427 465 I CB 0.280 38.245 38.000 -0.060 0.000 1.149 465 I HN 0.353 nan 8.210 nan 0.000 0.438 466 I N 0.864 121.363 120.570 -0.118 0.000 2.465 466 I HA 0.320 4.495 4.170 0.007 0.000 0.291 466 I C -0.811 175.258 176.117 -0.079 0.000 1.014 466 I CA -0.536 60.727 61.300 -0.063 0.000 1.093 466 I CB 1.687 39.676 38.000 -0.018 0.000 1.267 466 I HN 0.034 nan 8.210 nan 0.000 0.431 467 N N 5.574 124.297 118.700 0.039 0.000 2.581 467 N HA 0.402 5.146 4.740 0.007 0.000 0.279 467 N C -1.760 173.842 175.510 0.154 0.000 1.124 467 N CA -0.516 52.640 53.050 0.176 0.000 0.833 467 N CB 1.136 39.760 38.487 0.229 0.000 1.338 467 N HN 0.699 nan 8.380 nan 0.000 0.533 468 N N 0.518 119.315 118.700 0.163 0.000 2.242 468 N HA 0.135 4.879 4.740 0.007 0.000 0.292 468 N C -1.350 174.241 175.510 0.135 0.000 1.125 468 N CA -0.695 52.430 53.050 0.125 0.000 0.783 468 N CB 2.236 40.786 38.487 0.105 0.000 1.558 468 N HN 0.339 nan 8.380 nan 0.000 0.472 469 E N 0.894 121.162 120.200 0.112 0.000 2.351 469 E HA 0.076 4.430 4.350 0.007 0.000 0.266 469 E C -0.819 175.865 176.600 0.139 0.000 1.031 469 E CA 0.502 56.970 56.400 0.114 0.000 0.911 469 E CB 0.517 30.263 29.700 0.078 0.000 0.986 469 E HN 0.479 nan 8.360 nan 0.000 0.446 470 S N 3.225 119.037 115.700 0.186 0.000 2.617 470 S HA 0.411 4.885 4.470 0.007 0.000 0.237 470 S C 0.132 174.884 174.600 0.254 0.000 1.142 470 S CA -0.001 58.311 58.200 0.187 0.000 1.167 470 S CB 0.659 63.953 63.200 0.157 0.000 1.068 470 S HN 0.915 nan 8.310 nan 0.000 0.470 471 G N 1.679 110.656 108.800 0.294 0.000 2.681 471 G HA2 -0.104 3.860 3.960 0.007 0.000 0.220 471 G HA3 -0.104 3.860 3.960 0.007 0.000 0.220 471 G C -0.946 174.289 174.900 0.558 0.000 1.353 471 G CA -0.074 45.261 45.100 0.391 0.000 0.872 471 G HN 0.964 nan 8.290 nan 0.000 0.557 472 Y N -2.878 117.680 120.300 0.430 0.000 2.670 472 Y HA 0.835 5.389 4.550 0.007 0.000 0.334 472 Y C -0.346 175.760 175.900 0.344 0.000 1.185 472 Y CA -0.776 57.492 58.100 0.279 0.000 1.053 472 Y CB 1.002 39.672 38.460 0.351 0.000 1.298 472 Y HN 1.521 nan 8.280 nan 0.000 0.459 473 M N 0.558 120.354 119.600 0.327 0.000 2.716 473 M HA 0.915 5.399 4.480 0.007 0.000 0.278 473 M C -2.161 174.335 176.300 0.327 0.000 1.281 473 M CA -1.021 54.445 55.300 0.277 0.000 0.814 473 M CB 2.179 34.953 32.600 0.291 0.000 1.719 473 M HN 0.417 nan 8.290 nan 0.000 0.457 474 V N 0.312 120.374 119.914 0.245 0.000 2.760 474 V HA 0.672 4.797 4.120 0.007 0.000 0.309 474 V C -0.898 175.289 176.094 0.155 0.000 1.077 474 V CA -0.701 61.728 62.300 0.215 0.000 0.910 474 V CB 2.201 34.159 31.823 0.225 0.000 1.008 474 V HN 0.818 nan 8.190 nan 0.000 0.424 475 R N 1.628 122.224 120.500 0.161 0.000 2.437 475 R HA 0.733 5.077 4.340 0.007 0.000 0.310 475 R C -0.984 175.405 176.300 0.149 0.000 0.955 475 R CA -0.482 55.708 56.100 0.151 0.000 0.851 475 R CB 2.175 32.583 30.300 0.180 0.000 1.161 475 R HN 0.739 nan 8.270 nan 0.000 0.446 476 T N 4.214 118.850 114.554 0.137 0.000 2.824 476 T HA 0.378 4.732 4.350 0.007 0.000 0.282 476 T C -0.639 174.139 174.700 0.129 0.000 0.993 476 T CA -0.851 61.334 62.100 0.140 0.000 0.967 476 T CB 1.325 70.279 68.868 0.144 0.000 0.960 476 T HN 0.487 nan 8.240 nan 0.000 0.441 477 K N 2.561 123.038 120.400 0.127 0.000 2.482 477 K HA 0.506 4.830 4.320 0.007 0.000 0.257 477 K C -0.906 175.760 176.600 0.111 0.000 0.969 477 K CA -0.929 55.428 56.287 0.117 0.000 0.842 477 K CB 1.728 34.303 32.500 0.124 0.000 1.359 477 K HN 0.338 nan 8.250 nan 0.000 0.441 478 I N 1.901 122.530 120.570 0.098 0.000 2.754 478 I HA -0.002 4.172 4.170 0.007 0.000 0.285 478 I C 0.180 176.354 176.117 0.094 0.000 1.166 478 I CA 1.580 62.938 61.300 0.097 0.000 1.417 478 I CB 0.592 38.639 38.000 0.078 0.000 1.382 478 I HN 0.962 nan 8.210 nan 0.000 0.588 491 G N 0.845 109.715 108.800 0.115 0.000 2.584 491 G HA2 0.136 4.100 3.960 0.007 0.000 0.229 491 G HA3 0.136 4.100 3.960 0.007 0.000 0.229 491 G C -0.751 174.203 174.900 0.090 0.000 1.320 491 G CA -0.168 44.994 45.100 0.104 0.000 0.891 491 G HN 1.414 nan 8.290 nan 0.000 0.573 492 V N -2.107 117.859 119.914 0.088 0.000 3.126 492 V HA 0.939 5.063 4.120 0.007 0.000 0.314 492 V C 0.822 176.936 176.094 0.034 0.000 1.138 492 V CA 0.043 62.376 62.300 0.054 0.000 1.034 492 V CB 1.375 33.235 31.823 0.061 0.000 1.075 492 V HN 2.298 nan 8.190 nan 0.000 0.442 493 V N -0.335 119.557 119.914 -0.036 0.000 2.973 493 V HA 0.893 5.017 4.120 0.007 0.000 0.314 493 V C -0.366 175.719 176.094 -0.014 0.000 1.066 493 V CA 0.009 62.263 62.300 -0.076 0.000 1.021 493 V CB 1.343 33.014 31.823 -0.254 0.000 1.076 493 V HN 1.208 nan 8.190 nan 0.000 0.462 494 D N -0.749 119.659 120.400 0.013 0.000 2.838 494 D HA 0.664 5.308 4.640 0.007 0.000 0.334 494 D C -0.311 176.047 176.300 0.097 0.000 1.315 494 D CA 0.560 54.618 54.000 0.097 0.000 0.917 494 D CB 2.029 42.935 40.800 0.178 0.000 1.435 494 D HN 1.041 nan 8.370 nan 0.000 0.517 495 T N -2.698 112.006 114.554 0.250 0.000 2.573 495 T HA 0.744 5.099 4.350 0.007 0.000 0.259 495 T C -0.290 174.498 174.700 0.147 0.000 0.886 495 T CA -0.180 62.082 62.100 0.270 0.000 1.110 495 T CB 0.438 69.488 68.868 0.303 0.000 1.421 495 T HN 0.661 nan 8.240 nan 0.000 0.523 496 V N -1.380 118.496 119.914 -0.063 0.000 3.040 496 V HA 0.796 4.920 4.120 0.007 0.000 0.312 496 V C -1.714 174.318 176.094 -0.102 0.000 1.115 496 V CA -1.282 60.926 62.300 -0.153 0.000 0.998 496 V CB 1.642 33.158 31.823 -0.511 0.000 1.042 496 V HN 1.001 nan 8.190 nan 0.000 0.433 497 Y N 3.701 123.949 120.300 -0.087 0.000 2.388 497 Y HA 0.636 5.190 4.550 0.007 0.000 0.328 497 Y C -0.248 175.611 175.900 -0.070 0.000 0.963 497 Y CA -1.032 57.026 58.100 -0.071 0.000 1.240 497 Y CB 1.054 39.517 38.460 0.005 0.000 1.118 497 Y HN 0.816 nan 8.280 nan 0.000 0.484 498 L N 6.216 127.209 121.223 -0.383 0.000 2.490 498 L HA 0.043 4.387 4.340 0.007 0.000 0.274 498 L C 1.053 177.870 176.870 -0.089 0.000 1.201 498 L CA 0.465 55.165 54.840 -0.232 0.000 0.869 498 L CB 0.190 42.059 42.059 -0.317 0.000 1.123 498 L HN 0.883 nan 8.230 nan 0.000 0.484 499 T N 0.000 114.565 114.554 0.019 0.000 3.816 499 T HA 0.000 4.354 4.350 0.007 0.000 0.228 499 T CA 0.000 62.128 62.100 0.047 0.000 1.349 499 T CB 0.000 68.879 68.868 0.018 0.000 0.612 499 T HN 0.000 nan 8.240 nan 0.000 0.658