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 1q44_1_A DATA FIRST_RESID 6 DATA SEQUENCE SVPAYLGDED LTQETRALIS SLPKEKGWLV SEIYEFQGLW HTQAILQGIL DATA SEQUENCE ICQKRFEAKD SDIILVTNPK SGTTWLKALV FALLNRHKFP VSSSGNHPLL DATA SEQUENCE VTNPHLLVPF LEGVYYESPD FDFSSLPSPR LMNTHISHLS LPESVKSSSC DATA SEQUENCE KIVYCCRNPK DMFVSLWHFG KKLXXXXXXX YPIEKAVEAF CEGKFIGGPF DATA SEQUENCE WDHILEYWYA SRENPNKVLF VTYEELKKQT EVEMKRIAEF LECGFIEEEE DATA SEQUENCE VREIVKLCSF EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GWRDTLSESL DATA SEQUENCE AEEIDRTIEE KFKGSGLKFS 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.645 174.600 0.074 0.000 1.055 6 S CA 0.000 58.235 58.200 0.059 0.000 1.107 6 S CB 0.000 63.231 63.200 0.052 0.000 0.593 7 V N 1.487 121.446 119.914 0.076 0.000 3.046 7 V HA 0.883 5.003 4.120 -0.001 0.000 0.316 7 V C -2.709 173.423 176.094 0.063 0.000 1.104 7 V CA -2.342 59.999 62.300 0.067 0.000 1.006 7 V CB 0.564 32.416 31.823 0.048 0.000 1.058 7 V HN 0.686 nan 8.190 nan 0.000 0.440 8 P HA 0.436 nan 4.420 nan 0.000 0.270 8 P C -0.134 177.110 177.300 -0.094 0.000 1.223 8 P CA 0.146 63.231 63.100 -0.024 0.000 0.785 8 P CB 0.268 31.863 31.700 -0.176 0.000 0.923 9 A N 1.257 124.053 122.820 -0.039 0.000 2.386 9 A HA 0.216 4.536 4.320 -0.001 0.000 0.246 9 A C -0.765 176.737 177.584 -0.137 0.000 1.089 9 A CA 0.015 52.049 52.037 -0.005 0.000 0.790 9 A CB -0.374 18.662 19.000 0.060 0.000 1.042 9 A HN 0.513 nan 8.150 nan 0.000 0.497 10 Y N 0.328 120.649 120.300 0.034 0.000 2.434 10 Y HA 0.485 5.035 4.550 -0.001 0.000 0.341 10 Y C -0.200 175.726 175.900 0.042 0.000 0.965 10 Y CA 0.168 58.286 58.100 0.029 0.000 1.205 10 Y CB 0.787 39.258 38.460 0.019 0.000 1.121 10 Y HN 0.376 nan 8.280 nan 0.000 0.507 11 L N 3.493 124.797 121.223 0.135 0.000 2.376 11 L HA 0.811 5.150 4.340 -0.001 0.000 0.275 11 L C 0.487 177.416 176.870 0.099 0.000 0.987 11 L CA -0.653 54.274 54.840 0.146 0.000 0.828 11 L CB 1.692 43.892 42.059 0.235 0.000 1.249 11 L HN 0.829 nan 8.230 nan 0.000 0.409 12 G N 2.318 111.125 108.800 0.013 0.000 2.568 12 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.222 12 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.222 12 G C -0.582 174.308 174.900 -0.017 0.000 1.321 12 G CA -0.449 44.605 45.100 -0.076 0.000 0.893 12 G HN 0.726 nan 8.290 nan 0.000 0.569 13 D N 0.474 120.856 120.400 -0.030 0.000 2.520 13 D HA 0.132 4.772 4.640 -0.001 0.000 0.243 13 D C 1.468 177.783 176.300 0.025 0.000 1.160 13 D CA 0.604 54.604 54.000 -0.001 0.000 0.877 13 D CB 1.141 41.940 40.800 -0.001 0.000 1.150 13 D HN 0.544 nan 8.370 nan 0.000 0.494 14 E N 3.078 123.298 120.200 0.034 0.000 2.085 14 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 14 E C 1.022 177.649 176.600 0.045 0.000 0.994 14 E CA 1.546 57.978 56.400 0.054 0.000 0.801 14 E CB 0.095 29.820 29.700 0.042 0.000 0.743 14 E HN 0.492 nan 8.360 nan 0.000 0.453 15 D N -0.472 119.946 120.400 0.030 0.000 2.144 15 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 15 D C 1.968 178.281 176.300 0.021 0.000 0.984 15 D CA 0.881 54.897 54.000 0.025 0.000 0.834 15 D CB -0.120 40.693 40.800 0.021 0.000 0.955 15 D HN 0.252 nan 8.370 nan 0.000 0.465 16 L N 0.292 121.528 121.223 0.022 0.000 2.179 16 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 16 L C 2.514 179.385 176.870 0.001 0.000 1.096 16 L CA 0.862 55.709 54.840 0.013 0.000 0.779 16 L CB -0.397 41.676 42.059 0.023 0.000 0.922 16 L HN -0.055 nan 8.230 nan 0.000 0.443 17 T N -0.911 113.653 114.554 0.015 0.000 2.665 17 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 17 T C 1.914 176.608 174.700 -0.010 0.000 1.035 17 T CA 1.308 63.409 62.100 0.001 0.000 1.151 17 T CB -0.110 68.796 68.868 0.062 0.000 0.862 17 T HN 0.268 nan 8.240 nan 0.000 0.438 18 Q N 0.595 120.407 119.800 0.021 0.000 2.167 18 Q HA -0.038 4.302 4.340 -0.001 0.000 0.202 18 Q C 2.178 178.173 176.000 -0.007 0.000 0.970 18 Q CA 1.047 56.860 55.803 0.017 0.000 0.855 18 Q CB -0.367 28.391 28.738 0.034 0.000 0.911 18 Q HN 0.680 nan 8.270 nan 0.000 0.438 19 E N 0.154 120.346 120.200 -0.012 0.000 2.150 19 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 19 E C 1.246 177.817 176.600 -0.048 0.000 0.985 19 E CA 1.555 57.941 56.400 -0.023 0.000 0.814 19 E CB 0.342 30.032 29.700 -0.017 0.000 0.752 19 E HN 0.440 nan 8.360 nan 0.000 0.466 20 T N -2.703 111.810 114.554 -0.069 0.000 2.971 20 T HA 0.160 4.510 4.350 -0.001 0.000 0.252 20 T C 1.763 176.383 174.700 -0.133 0.000 1.022 20 T CA -0.208 61.825 62.100 -0.111 0.000 0.980 20 T CB 0.054 68.838 68.868 -0.140 0.000 1.044 20 T HN -0.001 nan 8.240 nan 0.000 0.501 21 R N 1.334 121.763 120.500 -0.119 0.000 2.081 21 R HA 0.098 4.438 4.340 -0.001 0.000 0.235 21 R C 2.599 178.828 176.300 -0.118 0.000 1.131 21 R CA 1.442 57.453 56.100 -0.150 0.000 0.960 21 R CB -0.672 29.539 30.300 -0.148 0.000 0.856 21 R HN 0.440 nan 8.270 nan 0.000 0.436 22 A N 1.146 123.922 122.820 -0.074 0.000 1.902 22 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 22 A C 2.017 179.569 177.584 -0.053 0.000 1.181 22 A CA 1.244 53.252 52.037 -0.048 0.000 0.623 22 A CB -0.621 18.363 19.000 -0.025 0.000 0.818 22 A HN 0.388 nan 8.150 nan 0.000 0.443 23 L N 0.192 121.374 121.223 -0.069 0.000 2.012 23 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 23 L C 2.233 179.048 176.870 -0.091 0.000 1.073 23 L CA 1.906 56.707 54.840 -0.064 0.000 0.748 23 L CB -0.517 41.494 42.059 -0.081 0.000 0.891 23 L HN 0.447 nan 8.230 nan 0.000 0.431 24 I N -0.936 119.530 120.570 -0.173 0.000 2.226 24 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 24 I C 2.237 178.245 176.117 -0.182 0.000 1.100 24 I CA 1.366 62.501 61.300 -0.275 0.000 1.374 24 I CB -0.459 37.275 38.000 -0.443 0.000 1.057 24 I HN 0.240 nan 8.210 nan 0.000 0.413 25 S N 0.432 116.067 115.700 -0.109 0.000 2.442 25 S HA -0.135 4.335 4.470 -0.001 0.000 0.236 25 S C 2.026 176.652 174.600 0.042 0.000 1.007 25 S CA 1.493 59.686 58.200 -0.011 0.000 0.965 25 S CB -0.275 62.913 63.200 -0.020 0.000 0.773 25 S HN 0.630 nan 8.310 nan 0.000 0.504 26 S N 0.598 116.313 115.700 0.025 0.000 2.528 26 S HA 0.230 4.700 4.470 -0.001 0.000 0.219 26 S C 0.523 175.166 174.600 0.072 0.000 0.985 26 S CA -0.299 57.927 58.200 0.044 0.000 0.914 26 S CB -0.391 62.824 63.200 0.026 0.000 0.776 26 S HN 0.311 nan 8.310 nan 0.000 0.526 27 L N 1.810 123.091 121.223 0.097 0.000 2.439 27 L HA 0.447 4.787 4.340 -0.001 0.000 0.261 27 L C -2.301 174.666 176.870 0.163 0.000 1.153 27 L CA -2.457 52.457 54.840 0.122 0.000 0.808 27 L CB -0.256 41.890 42.059 0.145 0.000 1.126 27 L HN 0.005 nan 8.230 nan 0.000 0.460 28 P HA 0.087 nan 4.420 nan 0.000 0.266 28 P C -1.378 176.067 177.300 0.241 0.000 1.195 28 P CA -0.114 63.078 63.100 0.153 0.000 0.768 28 P CB 0.365 32.121 31.700 0.094 0.000 0.838 29 K N 0.874 121.431 120.400 0.260 0.000 2.477 29 K HA 0.651 4.971 4.320 -0.001 0.000 0.255 29 K C -0.807 175.885 176.600 0.153 0.000 0.952 29 K CA -0.951 55.437 56.287 0.168 0.000 0.826 29 K CB 2.419 34.864 32.500 -0.091 0.000 1.331 29 K HN 0.231 nan 8.250 nan 0.000 0.437 30 E N 1.131 121.344 120.200 0.022 0.000 2.433 30 E HA 0.225 4.574 4.350 -0.001 0.000 0.273 30 E C -1.312 175.207 176.600 -0.136 0.000 0.950 30 E CA -1.057 55.272 56.400 -0.119 0.000 0.796 30 E CB 2.419 31.888 29.700 -0.384 0.000 1.330 30 E HN 0.499 nan 8.360 nan 0.000 0.455 31 K N 0.525 120.864 120.400 -0.101 0.000 2.447 31 K HA 0.207 4.527 4.320 -0.001 0.000 0.281 31 K C 0.147 176.684 176.600 -0.105 0.000 1.031 31 K CA 0.126 56.363 56.287 -0.083 0.000 1.019 31 K CB 0.409 32.887 32.500 -0.037 0.000 0.918 31 K HN 0.580 nan 8.250 nan 0.000 0.476 32 G N 3.255 111.986 108.800 -0.116 0.000 2.451 32 G HA2 0.042 4.002 3.960 -0.001 0.000 0.303 32 G HA3 0.042 4.002 3.960 -0.001 0.000 0.303 32 G C 0.247 175.075 174.900 -0.121 0.000 1.166 32 G CA -0.701 44.328 45.100 -0.118 0.000 0.884 32 G HN 1.012 nan 8.290 nan 0.000 0.514 33 W N 2.343 123.464 121.300 -0.299 0.000 2.726 33 W HA 0.087 4.746 4.660 -0.001 0.000 0.285 33 W C 1.349 177.760 176.519 -0.180 0.000 1.110 33 W CA 0.145 57.284 57.345 -0.343 0.000 1.579 33 W CB -0.337 29.017 29.460 -0.177 0.000 1.118 33 W HN 0.408 nan 8.180 nan 0.000 0.556 34 L N 1.592 122.279 121.223 -0.895 0.000 2.465 34 L HA 0.134 4.474 4.340 -0.001 0.000 0.224 34 L C 0.132 176.739 176.870 -0.438 0.000 1.145 34 L CA 0.767 55.084 54.840 -0.871 0.000 0.834 34 L CB -0.116 41.695 42.059 -0.413 0.000 0.944 34 L HN -0.073 nan 8.230 nan 0.000 0.451 35 V N -2.300 117.434 119.914 -0.300 0.000 3.258 35 V HA 0.160 4.279 4.120 -0.001 0.000 0.299 35 V C 0.901 176.918 176.094 -0.129 0.000 1.376 35 V CA 0.095 62.296 62.300 -0.164 0.000 1.063 35 V CB 2.184 33.953 31.823 -0.091 0.000 1.103 35 V HN 0.266 nan 8.190 nan 0.000 0.451 36 S N 1.404 117.057 115.700 -0.078 0.000 2.338 36 S HA 0.112 4.582 4.470 -0.001 0.000 0.218 36 S C 0.362 174.912 174.600 -0.083 0.000 1.032 36 S CA 0.835 58.997 58.200 -0.064 0.000 0.999 36 S CB -0.170 63.016 63.200 -0.025 0.000 0.905 36 S HN 0.755 nan 8.310 nan 0.000 0.439 37 E N 1.272 121.415 120.200 -0.096 0.000 2.266 37 E HA 0.582 4.931 4.350 -0.001 0.000 0.268 37 E C -0.604 175.831 176.600 -0.274 0.000 0.879 37 E CA -0.746 55.514 56.400 -0.233 0.000 0.762 37 E CB 2.263 31.739 29.700 -0.373 0.000 1.199 37 E HN 0.594 nan 8.360 nan 0.000 0.422 38 I N -1.468 118.949 120.570 -0.256 0.000 2.707 38 I HA 0.591 4.761 4.170 -0.001 0.000 0.309 38 I C -1.007 175.052 176.117 -0.097 0.000 1.001 38 I CA -1.023 60.245 61.300 -0.054 0.000 1.129 38 I CB 0.930 39.009 38.000 0.131 0.000 1.308 38 I HN 0.357 nan 8.210 nan 0.000 0.466 39 Y N 1.043 121.571 120.300 0.380 0.000 2.442 39 Y HA 0.390 4.939 4.550 -0.001 0.000 0.344 39 Y C -0.308 175.579 175.900 -0.021 0.000 0.976 39 Y CA -0.741 57.491 58.100 0.220 0.000 1.040 39 Y CB 1.809 40.332 38.460 0.105 0.000 1.228 39 Y HN 0.586 nan 8.280 nan 0.000 0.451 40 E N 3.822 123.822 120.200 -0.333 0.000 2.194 40 E HA 0.348 4.698 4.350 -0.001 0.000 0.284 40 E C -1.824 174.684 176.600 -0.154 0.000 1.035 40 E CA -0.375 55.560 56.400 -0.775 0.000 0.836 40 E CB 0.712 29.588 29.700 -1.374 0.000 1.070 40 E HN 0.579 nan 8.360 nan 0.000 0.401 41 F N 4.115 123.948 119.950 -0.195 0.000 2.562 41 F HA 0.170 4.696 4.527 -0.001 0.000 0.319 41 F C -0.379 175.386 175.800 -0.057 0.000 1.154 41 F CA -0.504 57.449 58.000 -0.078 0.000 0.931 41 F CB 1.186 40.176 39.000 -0.016 0.000 1.198 41 F HN 0.569 nan 8.300 nan 0.000 0.444 42 Q N 4.665 124.041 119.800 -0.707 0.000 2.435 42 Q HA -0.243 4.097 4.340 -0.001 0.000 0.312 42 Q C 1.032 176.871 176.000 -0.269 0.000 1.333 42 Q CA 1.145 56.613 55.803 -0.559 0.000 0.883 42 Q CB -1.606 26.676 28.738 -0.761 0.000 1.170 42 Q HN 1.429 nan 8.270 nan 0.000 0.443 43 G N -1.360 107.295 108.800 -0.241 0.000 2.195 43 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.246 43 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.246 43 G C 0.069 174.843 174.900 -0.210 0.000 0.984 43 G CA 0.291 45.277 45.100 -0.191 0.000 0.633 43 G HN 0.308 nan 8.290 nan 0.000 0.525 44 L N -1.057 120.043 121.223 -0.204 0.000 2.354 44 L HA 0.719 5.059 4.340 -0.001 0.000 0.264 44 L C -0.337 176.325 176.870 -0.347 0.000 1.008 44 L CA -1.336 53.378 54.840 -0.210 0.000 0.819 44 L CB 1.477 43.474 42.059 -0.104 0.000 1.339 44 L HN 0.132 nan 8.230 nan 0.000 0.420 45 W N 1.413 122.579 121.300 -0.224 0.000 2.390 45 W HA 0.466 5.126 4.660 -0.001 0.000 0.312 45 W C 0.092 176.405 176.519 -0.345 0.000 1.123 45 W CA -0.086 57.176 57.345 -0.137 0.000 1.202 45 W CB 0.748 30.171 29.460 -0.062 0.000 1.251 45 W HN 0.254 nan 8.180 nan 0.000 0.511 46 H N 0.525 119.769 119.070 0.290 0.000 2.821 46 H HA 0.289 4.845 4.556 -0.001 0.000 0.373 46 H C 0.174 175.631 175.328 0.215 0.000 1.165 46 H CA -0.741 55.427 56.048 0.201 0.000 1.154 46 H CB 1.682 31.526 29.762 0.137 0.000 1.765 46 H HN 0.318 nan 8.280 nan 0.000 0.549 47 T N -1.568 113.144 114.554 0.264 0.000 2.860 47 T HA -0.023 4.327 4.350 -0.001 0.000 0.299 47 T C 1.306 176.100 174.700 0.156 0.000 1.045 47 T CA -0.414 61.792 62.100 0.177 0.000 1.071 47 T CB 1.474 70.380 68.868 0.064 0.000 0.985 47 T HN 0.670 nan 8.240 nan 0.000 0.537 48 Q N 0.820 120.707 119.800 0.145 0.000 2.084 48 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 48 Q C 2.429 178.312 176.000 -0.195 0.000 0.978 48 Q CA 1.604 57.394 55.803 -0.022 0.000 0.844 48 Q CB -0.675 28.065 28.738 0.004 0.000 0.898 48 Q HN 0.933 nan 8.270 nan 0.000 0.426 49 A N 0.890 123.530 122.820 -0.300 0.000 1.877 49 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 49 A C 1.950 179.130 177.584 -0.672 0.000 1.186 49 A CA 1.252 52.783 52.037 -0.843 0.000 0.620 49 A CB -0.589 17.809 19.000 -1.004 0.000 0.822 49 A HN 0.432 nan 8.150 nan 0.000 0.443 50 I N -0.470 119.899 120.570 -0.336 0.000 2.226 50 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 50 I C 2.434 178.395 176.117 -0.261 0.000 1.100 50 I CA 1.233 62.414 61.300 -0.197 0.000 1.374 50 I CB -1.210 36.801 38.000 0.020 0.000 1.057 50 I HN 0.365 nan 8.210 nan 0.000 0.413 51 L N 0.922 121.989 121.223 -0.261 0.000 2.046 51 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 51 L C 2.513 179.170 176.870 -0.356 0.000 1.077 51 L CA 1.774 56.393 54.840 -0.369 0.000 0.747 51 L CB -0.788 41.092 42.059 -0.297 0.000 0.896 51 L HN 0.265 nan 8.230 nan 0.000 0.432 52 Q N -0.742 118.901 119.800 -0.262 0.000 2.084 52 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 52 Q C 2.075 178.013 176.000 -0.103 0.000 0.978 52 Q CA 1.454 57.163 55.803 -0.157 0.000 0.844 52 Q CB -0.581 28.150 28.738 -0.011 0.000 0.898 52 Q HN 0.697 nan 8.270 nan 0.000 0.426 53 G N 0.810 109.557 108.800 -0.087 0.000 2.408 53 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 53 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 53 G C 1.413 176.225 174.900 -0.146 0.000 1.150 53 G CA 0.413 45.495 45.100 -0.031 0.000 0.776 53 G HN 0.202 nan 8.290 nan 0.000 0.542 54 I N 0.323 120.754 120.570 -0.232 0.000 2.179 54 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 54 I C 2.699 178.669 176.117 -0.245 0.000 1.088 54 I CA 0.702 61.858 61.300 -0.240 0.000 1.357 54 I CB -0.211 37.622 38.000 -0.278 0.000 1.051 54 I HN 0.124 nan 8.210 nan 0.000 0.409 55 L N 0.312 121.351 121.223 -0.308 0.000 2.042 55 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 55 L C 2.487 179.234 176.870 -0.205 0.000 1.076 55 L CA 1.551 56.224 54.840 -0.278 0.000 0.749 55 L CB -0.415 41.445 42.059 -0.331 0.000 0.893 55 L HN 0.229 nan 8.230 nan 0.000 0.432 56 I N -1.268 119.180 120.570 -0.203 0.000 2.286 56 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 56 I C 2.816 178.646 176.117 -0.479 0.000 1.104 56 I CA 0.854 62.024 61.300 -0.217 0.000 1.397 56 I CB -0.364 37.592 38.000 -0.073 0.000 1.072 56 I HN 0.418 nan 8.210 nan 0.000 0.417 57 C N 0.978 119.893 119.300 -0.643 0.000 2.413 57 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 57 C C 2.872 177.615 174.990 -0.411 0.000 1.248 57 C CA 1.367 59.847 59.018 -0.897 0.000 1.742 57 C CB -0.962 26.473 27.740 -0.509 0.000 2.017 57 C HN 0.488 nan 8.230 nan 0.000 0.481 58 Q N -0.186 119.472 119.800 -0.236 0.000 2.119 58 Q HA -0.181 4.159 4.340 -0.001 0.000 0.201 58 Q C 2.231 178.180 176.000 -0.084 0.000 0.972 58 Q CA 1.596 57.337 55.803 -0.103 0.000 0.847 58 Q CB -0.071 28.643 28.738 -0.039 0.000 0.903 58 Q HN 0.663 nan 8.270 nan 0.000 0.433 59 K N -0.071 120.259 120.400 -0.117 0.000 2.155 59 K HA -0.026 4.294 4.320 -0.001 0.000 0.203 59 K C 1.889 178.451 176.600 -0.063 0.000 1.052 59 K CA 0.911 57.154 56.287 -0.075 0.000 0.948 59 K CB 0.261 32.718 32.500 -0.071 0.000 0.728 59 K HN 0.025 nan 8.250 nan 0.000 0.448 60 R N -1.426 119.004 120.500 -0.117 0.000 2.287 60 R HA 0.147 4.486 4.340 -0.001 0.000 0.197 60 R C 0.073 176.410 176.300 0.062 0.000 0.900 60 R CA -0.291 55.795 56.100 -0.022 0.000 1.052 60 R CB 0.244 30.560 30.300 0.027 0.000 1.117 60 R HN 0.024 nan 8.270 nan 0.000 0.568 61 F N 3.011 122.870 119.950 -0.152 0.000 2.538 61 F HA 0.023 4.550 4.527 -0.001 0.000 0.371 61 F C 0.067 175.861 175.800 -0.010 0.000 1.087 61 F CA 0.199 58.179 58.000 -0.034 0.000 1.250 61 F CB 0.645 39.567 39.000 -0.130 0.000 1.110 61 F HN -0.210 nan 8.300 nan 0.000 0.570 62 E N 5.954 125.761 120.200 -0.655 0.000 2.141 62 E HA 0.347 4.696 4.350 -0.001 0.000 0.259 62 E C -0.378 175.728 176.600 -0.824 0.000 0.883 62 E CA -0.538 55.559 56.400 -0.506 0.000 0.744 62 E CB 1.516 31.072 29.700 -0.239 0.000 1.150 62 E HN 0.728 nan 8.360 nan 0.000 0.420 63 A N 3.674 126.190 122.820 -0.506 0.000 2.406 63 A HA 0.324 4.643 4.320 -0.001 0.000 0.243 63 A C 0.185 177.696 177.584 -0.123 0.000 1.082 63 A CA 0.029 51.935 52.037 -0.217 0.000 0.786 63 A CB 0.512 19.564 19.000 0.088 0.000 1.029 63 A HN 0.447 nan 8.150 nan 0.000 0.495 64 K N 0.005 120.390 120.400 -0.025 0.000 2.328 64 K HA 0.295 4.614 4.320 -0.001 0.000 0.246 64 K C -0.536 176.086 176.600 0.036 0.000 0.955 64 K CA -0.860 55.429 56.287 0.004 0.000 0.817 64 K CB 1.589 34.099 32.500 0.017 0.000 1.208 64 K HN 0.595 nan 8.250 nan 0.000 0.432 65 D N 0.392 120.807 120.400 0.025 0.000 2.263 65 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 65 D C 1.413 177.729 176.300 0.027 0.000 0.971 65 D CA 1.394 55.410 54.000 0.026 0.000 0.867 65 D CB 0.085 40.893 40.800 0.014 0.000 0.929 65 D HN 0.523 nan 8.370 nan 0.000 0.492 66 S N -0.118 115.600 115.700 0.031 0.000 2.603 66 S HA -0.009 4.461 4.470 -0.001 0.000 0.220 66 S C 0.497 175.130 174.600 0.054 0.000 0.967 66 S CA -0.396 57.822 58.200 0.031 0.000 0.920 66 S CB 0.194 63.411 63.200 0.029 0.000 0.773 66 S HN -0.086 nan 8.310 nan 0.000 0.529 67 D N 1.783 122.232 120.400 0.082 0.000 2.382 67 D HA 0.435 5.074 4.640 -0.001 0.000 0.240 67 D C -0.489 175.876 176.300 0.108 0.000 1.146 67 D CA 0.123 54.197 54.000 0.122 0.000 0.897 67 D CB 0.682 41.588 40.800 0.177 0.000 1.197 67 D HN 0.222 nan 8.370 nan 0.000 0.432 68 I N 1.800 122.443 120.570 0.121 0.000 2.447 68 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 68 I C -0.264 175.933 176.117 0.134 0.000 1.023 68 I CA -0.333 61.041 61.300 0.122 0.000 1.083 68 I CB 1.560 39.622 38.000 0.103 0.000 1.245 68 I HN 0.121 nan 8.210 nan 0.000 0.434 69 I N 6.612 127.267 120.570 0.141 0.000 2.389 69 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 69 I C -0.647 175.532 176.117 0.103 0.000 0.999 69 I CA -0.674 60.694 61.300 0.113 0.000 1.129 69 I CB 1.296 39.362 38.000 0.109 0.000 1.288 69 I HN 0.292 nan 8.210 nan 0.000 0.444 70 L N 6.987 128.254 121.223 0.074 0.000 2.290 70 L HA 0.454 4.794 4.340 -0.001 0.000 0.284 70 L C -0.424 176.450 176.870 0.007 0.000 1.078 70 L CA -0.716 54.142 54.840 0.029 0.000 0.815 70 L CB 1.136 43.210 42.059 0.025 0.000 1.162 70 L HN 0.282 nan 8.230 nan 0.000 0.435 71 V N 2.288 122.146 119.914 -0.094 0.000 2.417 71 V HA 0.605 4.725 4.120 -0.001 0.000 0.291 71 V C 0.317 176.228 176.094 -0.305 0.000 1.024 71 V CA -0.375 61.850 62.300 -0.125 0.000 0.861 71 V CB 1.668 33.331 31.823 -0.266 0.000 0.985 71 V HN 0.956 nan 8.190 nan 0.000 0.436 72 T N 0.822 115.341 114.554 -0.058 0.000 2.838 72 T HA 0.533 4.883 4.350 -0.001 0.000 0.292 72 T C -0.674 174.018 174.700 -0.013 0.000 1.113 72 T CA -1.024 60.992 62.100 -0.140 0.000 1.008 72 T CB 1.978 70.808 68.868 -0.063 0.000 1.259 72 T HN 0.653 nan 8.240 nan 0.000 0.520 73 N N -0.084 118.522 118.700 -0.158 0.000 2.492 73 N HA 0.402 5.141 4.740 -0.001 0.000 0.289 73 N C -3.155 171.976 175.510 -0.631 0.000 1.133 73 N CA -1.847 51.082 53.050 -0.201 0.000 0.961 73 N CB 0.550 39.027 38.487 -0.017 0.000 1.186 73 N HN 0.290 nan 8.380 nan 0.000 0.493 74 P HA 0.033 nan 4.420 nan 0.000 0.263 74 P C -0.078 177.003 177.300 -0.365 0.000 1.195 74 P CA 0.330 63.060 63.100 -0.616 0.000 0.762 74 P CB 0.257 31.792 31.700 -0.276 0.000 0.799 75 K N -1.051 119.133 120.400 -0.360 0.000 3.547 75 K HA -0.131 4.188 4.320 -0.001 0.000 0.309 75 K C 0.345 176.831 176.600 -0.191 0.000 1.324 75 K CA 1.120 57.222 56.287 -0.308 0.000 0.988 75 K CB -2.607 29.675 32.500 -0.363 0.000 1.261 75 K HN 0.740 nan 8.250 nan 0.000 0.444 76 S N 0.225 115.805 115.700 -0.199 0.000 2.593 76 S HA 0.470 4.939 4.470 -0.001 0.000 0.269 76 S C 0.871 175.389 174.600 -0.136 0.000 1.334 76 S CA -0.047 58.051 58.200 -0.170 0.000 1.015 76 S CB 1.605 64.674 63.200 -0.218 0.000 0.912 76 S HN 0.380 nan 8.310 nan 0.000 0.541 77 G N 0.333 109.067 108.800 -0.111 0.000 2.406 77 G HA2 0.419 4.379 3.960 -0.001 0.000 0.251 77 G HA3 0.419 4.379 3.960 -0.001 0.000 0.251 77 G C 0.706 175.595 174.900 -0.019 0.000 1.271 77 G CA -0.056 45.021 45.100 -0.039 0.000 0.859 77 G HN 1.161 nan 8.290 nan 0.000 0.540 78 T N -1.685 112.919 114.554 0.084 0.000 3.058 78 T HA 0.084 4.433 4.350 -0.001 0.000 0.278 78 T C 1.844 176.601 174.700 0.095 0.000 0.974 78 T CA 0.577 62.731 62.100 0.090 0.000 0.893 78 T CB 0.254 69.167 68.868 0.075 0.000 1.138 78 T HN 0.294 nan 8.240 nan 0.000 0.529 79 T N 0.931 115.569 114.554 0.140 0.000 2.684 79 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 79 T C 1.233 175.958 174.700 0.042 0.000 1.036 79 T CA 1.674 63.784 62.100 0.018 0.000 1.148 79 T CB -0.413 68.524 68.868 0.114 0.000 0.863 79 T HN 0.584 nan 8.240 nan 0.000 0.436 80 W N 1.575 122.846 121.300 -0.048 0.000 2.379 80 W HA 0.028 4.688 4.660 -0.001 0.000 0.307 80 W C 2.003 178.518 176.519 -0.007 0.000 1.200 80 W CA 0.373 57.693 57.345 -0.042 0.000 1.297 80 W CB -0.901 28.567 29.460 0.012 0.000 1.140 80 W HN 0.174 nan 8.180 nan 0.000 0.507 81 L N 1.577 122.813 121.223 0.021 0.000 2.046 81 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 81 L C 2.325 179.126 176.870 -0.116 0.000 1.077 81 L CA 2.186 56.950 54.840 -0.127 0.000 0.747 81 L CB -0.985 41.086 42.059 0.020 0.000 0.896 81 L HN -0.116 nan 8.230 nan 0.000 0.432 82 K N -0.474 119.886 120.400 -0.067 0.000 2.057 82 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 82 K C 2.096 178.677 176.600 -0.032 0.000 1.049 82 K CA 1.384 57.638 56.287 -0.055 0.000 0.931 82 K CB -0.419 31.999 32.500 -0.137 0.000 0.714 82 K HN 0.512 nan 8.250 nan 0.000 0.440 83 A N 1.528 124.298 122.820 -0.083 0.000 1.858 83 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 83 A C 2.163 179.721 177.584 -0.043 0.000 1.190 83 A CA 1.271 53.276 52.037 -0.053 0.000 0.617 83 A CB -0.750 18.203 19.000 -0.079 0.000 0.827 83 A HN 0.151 nan 8.150 nan 0.000 0.443 84 L N -0.431 120.675 121.223 -0.195 0.000 2.013 84 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 84 L C 2.550 179.364 176.870 -0.093 0.000 1.073 84 L CA 1.544 56.251 54.840 -0.221 0.000 0.753 84 L CB -0.658 41.122 42.059 -0.465 0.000 0.890 84 L HN 0.274 nan 8.230 nan 0.000 0.432 85 V N -0.953 118.924 119.914 -0.062 0.000 2.379 85 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 85 V C 2.186 178.314 176.094 0.057 0.000 1.044 85 V CA 1.652 63.949 62.300 -0.005 0.000 1.036 85 V CB -0.640 31.188 31.823 0.009 0.000 0.664 85 V HN 0.307 nan 8.190 nan 0.000 0.453 86 F N 1.715 121.660 119.950 -0.009 0.000 2.095 86 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 86 F C 2.317 178.170 175.800 0.090 0.000 1.104 86 F CA 1.676 59.705 58.000 0.048 0.000 1.232 86 F CB -0.480 38.548 39.000 0.046 0.000 0.987 86 F HN 0.074 nan 8.300 nan 0.000 0.475 87 A N 0.137 123.107 122.820 0.249 0.000 1.933 87 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 87 A C 2.087 179.697 177.584 0.043 0.000 1.175 87 A CA 1.638 53.794 52.037 0.198 0.000 0.628 87 A CB -1.225 17.833 19.000 0.097 0.000 0.814 87 A HN 0.522 nan 8.150 nan 0.000 0.444 88 L N -0.173 121.041 121.223 -0.016 0.000 2.017 88 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 88 L C 2.224 179.037 176.870 -0.096 0.000 1.073 88 L CA 1.793 56.599 54.840 -0.057 0.000 0.745 88 L CB -0.480 41.548 42.059 -0.051 0.000 0.894 88 L HN 0.383 nan 8.230 nan 0.000 0.432 89 L N -0.292 120.862 121.223 -0.115 0.000 2.201 89 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 89 L C 1.383 178.143 176.870 -0.184 0.000 1.105 89 L CA 0.960 55.717 54.840 -0.138 0.000 0.775 89 L CB -0.515 41.457 42.059 -0.144 0.000 0.913 89 L HN 0.425 nan 8.230 nan 0.000 0.440 90 N N 0.205 118.757 118.700 -0.247 0.000 2.238 90 N HA 0.031 4.771 4.740 -0.001 0.000 0.222 90 N C 1.335 176.782 175.510 -0.106 0.000 1.133 90 N CA -0.066 52.863 53.050 -0.201 0.000 0.854 90 N CB 0.453 38.746 38.487 -0.324 0.000 1.041 90 N HN 0.453 nan 8.380 nan 0.000 0.510 91 R N -0.078 120.312 120.500 -0.183 0.000 2.285 91 R HA -0.022 4.317 4.340 -0.001 0.000 0.213 91 R C 0.566 176.633 176.300 -0.389 0.000 1.068 91 R CA 1.062 57.019 56.100 -0.239 0.000 1.004 91 R CB -0.256 29.861 30.300 -0.305 0.000 0.873 91 R HN 0.243 nan 8.270 nan 0.000 0.467 92 H N 0.535 119.581 119.070 -0.040 0.000 2.557 92 H HA 0.147 4.703 4.556 -0.001 0.000 0.281 92 H C 1.453 176.697 175.328 -0.141 0.000 0.990 92 H CA 0.473 56.482 56.048 -0.065 0.000 1.278 92 H CB 0.214 29.940 29.762 -0.060 0.000 1.451 92 H HN 0.178 nan 8.280 nan 0.000 0.516 93 K N 0.502 120.820 120.400 -0.135 0.000 2.057 93 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 93 K C -0.441 175.740 176.600 -0.698 0.000 1.049 93 K CA 1.036 57.057 56.287 -0.443 0.000 0.931 93 K CB 0.215 32.386 32.500 -0.548 0.000 0.714 93 K HN 0.016 nan 8.250 nan 0.000 0.440 94 F N 1.540 121.430 119.950 -0.100 0.000 2.691 94 F HA 0.336 4.863 4.527 -0.000 0.000 0.371 94 F C -2.406 173.289 175.800 -0.174 0.000 1.159 94 F CA -2.582 55.302 58.000 -0.193 0.000 1.174 94 F CB 1.501 40.283 39.000 -0.364 0.000 1.419 94 F HN -0.108 nan 8.300 nan 0.000 0.514 95 P HA 0.018 nan 4.420 nan 0.000 0.268 95 P C 0.999 178.389 177.300 0.150 0.000 1.204 95 P CA 0.133 63.281 63.100 0.079 0.000 0.768 95 P CB 1.429 33.175 31.700 0.075 0.000 0.842 96 V N 2.477 122.492 119.914 0.169 0.000 2.626 96 V HA -0.216 3.904 4.120 -0.001 0.000 0.252 96 V C 2.250 178.451 176.094 0.179 0.000 1.067 96 V CA 2.625 65.069 62.300 0.240 0.000 1.081 96 V CB -1.153 30.755 31.823 0.142 0.000 0.686 96 V HN 0.689 nan 8.190 nan 0.000 0.468 97 S N -0.021 115.752 115.700 0.123 0.000 2.387 97 S HA -0.121 4.349 4.470 -0.001 0.000 0.226 97 S C 1.695 176.349 174.600 0.090 0.000 1.026 97 S CA 1.263 59.517 58.200 0.091 0.000 0.972 97 S CB -0.461 62.782 63.200 0.072 0.000 0.814 97 S HN 0.557 nan 8.310 nan 0.000 0.477 98 S N 2.596 118.356 115.700 0.100 0.000 2.786 98 S HA 0.137 4.607 4.470 -0.001 0.000 0.223 98 S C 1.688 176.347 174.600 0.099 0.000 0.956 98 S CA 0.395 58.645 58.200 0.084 0.000 0.961 98 S CB -0.855 62.390 63.200 0.075 0.000 0.784 98 S HN 0.827 nan 8.310 nan 0.000 0.519 99 S N 2.433 118.206 115.700 0.122 0.000 2.674 99 S HA -0.390 4.079 4.470 -0.001 0.000 0.389 99 S C 1.965 176.607 174.600 0.069 0.000 1.310 99 S CA 1.896 60.158 58.200 0.103 0.000 1.629 99 S CB -1.929 61.298 63.200 0.045 0.000 1.500 99 S HN 0.682 nan 8.310 nan 0.000 0.478 100 G N 1.481 110.299 108.800 0.030 0.000 2.470 100 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.220 100 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.220 100 G C 1.141 176.055 174.900 0.025 0.000 1.121 100 G CA 0.895 45.997 45.100 0.003 0.000 0.766 100 G HN 0.787 nan 8.290 nan 0.000 0.553 101 N N -0.564 118.169 118.700 0.055 0.000 2.270 101 N HA 0.063 4.803 4.740 -0.001 0.000 0.198 101 N C 0.163 175.712 175.510 0.066 0.000 1.117 101 N CA -0.334 52.751 53.050 0.058 0.000 0.845 101 N CB 0.206 38.733 38.487 0.067 0.000 0.980 101 N HN 0.177 nan 8.380 nan 0.000 0.486 102 H N 1.352 120.436 119.070 0.024 0.000 2.803 102 H HA 0.079 4.635 4.556 -0.001 0.000 0.330 102 H C -1.631 173.644 175.328 -0.089 0.000 1.057 102 H CA -1.583 54.478 56.048 0.022 0.000 1.458 102 H CB 1.381 31.179 29.762 0.060 0.000 1.470 102 H HN 0.007 nan 8.280 nan 0.000 0.560 103 P HA -0.163 nan 4.420 nan 0.000 0.217 103 P C 1.802 179.074 177.300 -0.047 0.000 1.148 103 P CA 1.070 64.060 63.100 -0.183 0.000 0.828 103 P CB 0.211 31.602 31.700 -0.516 0.000 0.783 104 L N -2.295 119.019 121.223 0.152 0.000 2.191 104 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 104 L C 2.080 179.004 176.870 0.090 0.000 1.103 104 L CA 1.178 56.020 54.840 0.003 0.000 0.769 104 L CB -0.646 41.368 42.059 -0.074 0.000 0.908 104 L HN 0.012 nan 8.230 nan 0.000 0.438 105 L N -2.059 119.190 121.223 0.044 0.000 2.253 105 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 105 L C 2.233 179.094 176.870 -0.014 0.000 1.078 105 L CA 0.506 55.326 54.840 -0.034 0.000 0.805 105 L CB -0.260 41.727 42.059 -0.120 0.000 0.963 105 L HN -0.102 nan 8.230 nan 0.000 0.459 106 V N -1.540 118.366 119.914 -0.014 0.000 2.358 106 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 106 V C 1.171 177.252 176.094 -0.022 0.000 1.047 106 V CA 1.529 63.815 62.300 -0.024 0.000 1.035 106 V CB -0.403 31.395 31.823 -0.042 0.000 0.658 106 V HN 0.385 nan 8.190 nan 0.000 0.452 107 T N -1.427 113.106 114.554 -0.034 0.000 2.864 107 T HA 0.354 4.703 4.350 -0.001 0.000 0.289 107 T C -0.720 173.966 174.700 -0.023 0.000 1.082 107 T CA -0.562 61.516 62.100 -0.038 0.000 1.009 107 T CB 1.944 70.762 68.868 -0.084 0.000 1.234 107 T HN 0.312 nan 8.240 nan 0.000 0.526 108 N N 1.022 119.717 118.700 -0.008 0.000 2.499 108 N HA 0.329 5.069 4.740 -0.001 0.000 0.281 108 N C -1.843 173.630 175.510 -0.063 0.000 1.098 108 N CA -1.823 51.239 53.050 0.020 0.000 0.979 108 N CB 1.513 40.046 38.487 0.077 0.000 1.121 108 N HN 0.170 nan 8.380 nan 0.000 0.466 109 P HA -0.124 nan 4.420 nan 0.000 0.221 109 P C -0.018 177.076 177.300 -0.345 0.000 1.145 109 P CA 1.409 64.337 63.100 -0.288 0.000 0.795 109 P CB 0.086 31.588 31.700 -0.330 0.000 0.775 110 H N -2.187 116.866 119.070 -0.029 0.000 2.502 110 H HA 0.040 4.596 4.556 -0.000 0.000 0.283 110 H C 1.715 177.050 175.328 0.012 0.000 1.015 110 H CA 0.463 56.511 56.048 -0.001 0.000 1.298 110 H CB -0.354 29.410 29.762 0.003 0.000 1.411 110 H HN 0.048 nan 8.280 nan 0.000 0.556 111 L N -0.180 121.082 121.223 0.064 0.000 2.202 111 L HA 0.048 4.388 4.340 -0.001 0.000 0.205 111 L C 1.698 178.576 176.870 0.013 0.000 1.083 111 L CA 1.131 56.001 54.840 0.049 0.000 0.790 111 L CB -0.317 41.763 42.059 0.035 0.000 0.942 111 L HN 0.232 nan 8.230 nan 0.000 0.452 112 L N -0.916 120.256 121.223 -0.085 0.000 2.046 112 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 112 L C 0.321 177.188 176.870 -0.005 0.000 1.077 112 L CA 0.552 55.307 54.840 -0.143 0.000 0.747 112 L CB -0.053 41.702 42.059 -0.508 0.000 0.896 112 L HN -0.005 nan 8.230 nan 0.000 0.432 113 V N 1.256 121.167 119.914 -0.006 0.000 2.276 113 V HA 0.259 4.379 4.120 -0.001 0.000 0.268 113 V C -2.261 173.891 176.094 0.096 0.000 1.032 113 V CA -1.442 60.904 62.300 0.077 0.000 0.810 113 V CB 0.695 32.549 31.823 0.051 0.000 1.060 113 V HN 0.018 nan 8.190 nan 0.000 0.446 114 P HA 0.135 nan 4.420 nan 0.000 0.275 114 P C -0.423 176.981 177.300 0.172 0.000 1.227 114 P CA -0.294 62.884 63.100 0.130 0.000 0.781 114 P CB 0.858 32.602 31.700 0.075 0.000 0.906 115 F N 3.962 123.906 119.950 -0.010 0.000 2.434 115 F HA 0.083 4.609 4.527 -0.001 0.000 0.358 115 F C 1.410 177.159 175.800 -0.084 0.000 1.136 115 F CA -0.660 57.301 58.000 -0.065 0.000 1.157 115 F CB 0.137 39.096 39.000 -0.069 0.000 1.167 115 F HN 0.182 nan 8.300 nan 0.000 0.539 116 L N 3.903 124.945 121.223 -0.302 0.000 1.971 116 L HA -0.269 4.071 4.340 -0.001 0.000 0.215 116 L C 1.944 178.586 176.870 -0.380 0.000 1.072 116 L CA 1.857 56.476 54.840 -0.368 0.000 0.758 116 L CB -0.416 41.380 42.059 -0.440 0.000 0.889 116 L HN 0.602 nan 8.230 nan 0.000 0.433 117 E N -0.004 119.787 120.200 -0.681 0.000 2.110 117 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 117 E C 2.116 178.439 176.600 -0.461 0.000 0.988 117 E CA 1.101 57.195 56.400 -0.511 0.000 0.804 117 E CB -0.530 28.809 29.700 -0.601 0.000 0.745 117 E HN 0.515 nan 8.360 nan 0.000 0.458 118 G N 0.604 108.882 108.800 -0.869 0.000 2.421 118 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 118 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 118 G C 1.745 176.605 174.900 -0.067 0.000 1.171 118 G CA 1.013 45.967 45.100 -0.242 0.000 0.775 118 G HN 0.193 nan 8.290 nan 0.000 0.543 119 V N -0.174 119.625 119.914 -0.192 0.000 2.295 119 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 119 V C 2.409 178.381 176.094 -0.204 0.000 1.049 119 V CA 1.694 63.834 62.300 -0.268 0.000 1.024 119 V CB -0.810 30.692 31.823 -0.535 0.000 0.648 119 V HN 0.470 nan 8.190 nan 0.000 0.447 120 Y N -1.354 118.919 120.300 -0.044 0.000 2.274 120 Y HA -0.276 4.273 4.550 -0.001 0.000 0.290 120 Y C 2.438 178.361 175.900 0.039 0.000 1.145 120 Y CA 2.157 60.265 58.100 0.014 0.000 1.203 120 Y CB -0.418 38.030 38.460 -0.019 0.000 0.984 120 Y HN 0.352 nan 8.280 nan 0.000 0.533 121 Y N 1.607 121.924 120.300 0.028 0.000 2.163 121 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 121 Y C 2.212 178.122 175.900 0.015 0.000 1.136 121 Y CA 1.913 60.015 58.100 0.002 0.000 1.147 121 Y CB -0.462 37.982 38.460 -0.028 0.000 0.987 121 Y HN 0.368 nan 8.280 nan 0.000 0.509 122 E N -1.700 118.388 120.200 -0.187 0.000 2.364 122 E HA 0.128 4.478 4.350 -0.001 0.000 0.196 122 E C 0.246 176.765 176.600 -0.134 0.000 0.990 122 E CA 0.794 57.011 56.400 -0.305 0.000 0.886 122 E CB -0.056 29.538 29.700 -0.177 0.000 0.866 122 E HN 0.233 nan 8.360 nan 0.000 0.493 123 S N 2.225 117.896 115.700 -0.050 0.000 2.300 123 S HA 0.218 4.688 4.470 -0.001 0.000 0.172 123 S C -2.217 172.422 174.600 0.065 0.000 1.484 123 S CA -0.918 57.295 58.200 0.021 0.000 1.265 123 S CB 1.456 64.713 63.200 0.094 0.000 1.313 123 S HN 0.107 nan 8.310 nan 0.000 0.387 124 P HA -0.063 nan 4.420 nan 0.000 0.221 124 P C 0.432 177.879 177.300 0.246 0.000 1.145 124 P CA 1.120 64.346 63.100 0.210 0.000 0.795 124 P CB 0.120 31.912 31.700 0.153 0.000 0.775 125 D N -1.618 118.877 120.400 0.159 0.000 2.349 125 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 125 D C 0.428 176.818 176.300 0.150 0.000 1.063 125 D CA -0.327 53.762 54.000 0.147 0.000 0.847 125 D CB -0.419 40.428 40.800 0.078 0.000 0.933 125 D HN 0.193 nan 8.370 nan 0.000 0.513 126 F N 2.326 122.235 119.950 -0.068 0.000 2.623 126 F HA -0.091 4.436 4.527 -0.001 0.000 0.383 126 F C 0.670 176.386 175.800 -0.141 0.000 1.077 126 F CA -0.130 57.755 58.000 -0.193 0.000 1.268 126 F CB 0.585 39.346 39.000 -0.398 0.000 1.053 126 F HN -0.271 nan 8.300 nan 0.000 0.571 127 D N 6.470 126.802 120.400 -0.114 0.000 2.456 127 D HA 0.082 4.721 4.640 -0.001 0.000 0.219 127 D C 0.542 176.893 176.300 0.085 0.000 1.126 127 D CA -0.115 53.905 54.000 0.034 0.000 0.890 127 D CB -0.036 40.730 40.800 -0.056 0.000 1.025 127 D HN 0.457 nan 8.370 nan 0.000 0.511 128 F N 1.345 121.501 119.950 0.343 0.000 2.365 128 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 128 F C 2.639 178.561 175.800 0.204 0.000 1.090 128 F CA 0.997 59.223 58.000 0.376 0.000 1.408 128 F CB -0.033 39.216 39.000 0.415 0.000 1.060 128 F HN 0.393 nan 8.300 nan 0.000 0.534 129 S N -1.072 114.782 115.700 0.257 0.000 2.515 129 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 129 S C 1.880 176.535 174.600 0.092 0.000 0.987 129 S CA 0.762 59.047 58.200 0.142 0.000 0.936 129 S CB -0.799 62.450 63.200 0.081 0.000 0.766 129 S HN 0.328 nan 8.310 nan 0.000 0.528 130 S N 0.777 116.510 115.700 0.056 0.000 2.603 130 S HA 0.311 4.781 4.470 -0.001 0.000 0.220 130 S C 0.482 175.101 174.600 0.031 0.000 0.967 130 S CA -0.583 57.620 58.200 0.005 0.000 0.920 130 S CB -0.684 62.469 63.200 -0.077 0.000 0.773 130 S HN 0.518 nan 8.310 nan 0.000 0.529 131 L N 2.522 123.808 121.223 0.104 0.000 2.418 131 L HA 0.457 4.797 4.340 -0.001 0.000 0.265 131 L C -2.083 174.874 176.870 0.144 0.000 1.143 131 L CA -2.386 52.542 54.840 0.147 0.000 0.809 131 L CB 0.198 42.404 42.059 0.244 0.000 1.124 131 L HN 0.064 nan 8.230 nan 0.000 0.456 132 P HA 0.129 nan 4.420 nan 0.000 0.275 132 P C -0.923 176.458 177.300 0.135 0.000 1.227 132 P CA -0.332 62.846 63.100 0.130 0.000 0.781 132 P CB 1.157 32.946 31.700 0.149 0.000 0.906 133 S N 3.130 118.890 115.700 0.099 0.000 2.541 133 S HA 0.472 4.942 4.470 -0.001 0.000 0.283 133 S C -1.920 172.717 174.600 0.062 0.000 1.196 133 S CA -0.837 57.415 58.200 0.087 0.000 1.062 133 S CB 0.140 63.381 63.200 0.068 0.000 1.009 133 S HN 0.470 nan 8.310 nan 0.000 0.502 134 P HA 0.300 nan 4.420 nan 0.000 0.281 134 P C -1.042 176.322 177.300 0.107 0.000 1.252 134 P CA -0.508 62.632 63.100 0.066 0.000 0.778 134 P CB 0.560 32.282 31.700 0.036 0.000 0.895 135 R N 2.083 122.668 120.500 0.143 0.000 2.267 135 R HA 0.350 4.689 4.340 -0.001 0.000 0.319 135 R C -0.125 176.289 176.300 0.189 0.000 1.067 135 R CA -0.812 55.409 56.100 0.200 0.000 0.936 135 R CB 0.402 30.852 30.300 0.250 0.000 1.006 135 R HN 0.407 nan 8.270 nan 0.000 0.452 136 L N 4.747 126.096 121.223 0.210 0.000 2.275 136 L HA 0.456 4.796 4.340 -0.001 0.000 0.288 136 L C -0.796 176.196 176.870 0.202 0.000 1.046 136 L CA 0.247 55.204 54.840 0.196 0.000 0.805 136 L CB 1.104 43.295 42.059 0.220 0.000 1.193 136 L HN 0.612 nan 8.230 nan 0.000 0.426 137 M N 4.418 124.112 119.600 0.156 0.000 2.618 137 M HA 0.432 4.912 4.480 -0.001 0.000 0.281 137 M C -0.957 175.397 176.300 0.090 0.000 1.267 137 M CA -0.572 54.803 55.300 0.126 0.000 0.845 137 M CB 2.328 34.978 32.600 0.084 0.000 1.732 137 M HN 0.603 nan 8.290 nan 0.000 0.461 138 N N -0.123 118.635 118.700 0.098 0.000 2.272 138 N HA 0.667 5.406 4.740 -0.001 0.000 0.305 138 N C -1.915 173.690 175.510 0.159 0.000 1.103 138 N CA 0.009 53.135 53.050 0.127 0.000 0.791 138 N CB 2.237 40.814 38.487 0.149 0.000 1.356 138 N HN 0.700 nan 8.380 nan 0.000 0.486 139 T N 0.188 114.845 114.554 0.172 0.000 2.821 139 T HA 0.325 4.674 4.350 -0.001 0.000 0.306 139 T C -0.685 174.210 174.700 0.326 0.000 1.313 139 T CA -0.364 61.844 62.100 0.181 0.000 1.012 139 T CB 0.946 69.848 68.868 0.057 0.000 1.298 139 T HN 0.656 nan 8.240 nan 0.000 0.502 140 H N 1.300 120.623 119.070 0.422 0.000 2.672 140 H HA 0.445 5.000 4.556 -0.001 0.000 0.277 140 H C 0.446 176.075 175.328 0.503 0.000 1.074 140 H CA -0.458 55.840 56.048 0.417 0.000 1.173 140 H CB 0.382 30.340 29.762 0.327 0.000 1.558 140 H HN 0.302 nan 8.280 nan 0.000 0.539 141 I N 2.041 122.885 120.570 0.457 0.000 2.710 141 I HA -0.107 4.062 4.170 -0.001 0.000 0.286 141 I C 0.958 177.411 176.117 0.560 0.000 1.181 141 I CA -0.012 61.530 61.300 0.403 0.000 1.430 141 I CB 0.754 38.878 38.000 0.206 0.000 1.367 141 I HN 0.216 nan 8.210 nan 0.000 0.577 142 S N 4.512 120.523 115.700 0.518 0.000 2.561 142 S HA -0.164 4.305 4.470 -0.001 0.000 0.294 142 S C 1.386 176.123 174.600 0.229 0.000 1.294 142 S CA 0.039 58.501 58.200 0.436 0.000 1.055 142 S CB 0.295 63.654 63.200 0.266 0.000 0.819 142 S HN 0.700 nan 8.310 nan 0.000 0.503 143 H N 3.645 122.566 119.070 -0.248 0.000 2.390 143 H HA -0.047 4.508 4.556 -0.001 0.000 0.298 143 H C 1.449 176.692 175.328 -0.143 0.000 1.106 143 H CA 2.560 58.323 56.048 -0.476 0.000 1.297 143 H CB -0.126 29.062 29.762 -0.957 0.000 1.375 143 H HN 0.628 nan 8.280 nan 0.000 0.509 144 L N -1.036 120.136 121.223 -0.086 0.000 2.554 144 L HA 0.056 4.396 4.340 -0.001 0.000 0.226 144 L C 1.474 178.293 176.870 -0.085 0.000 1.137 144 L CA 0.615 55.397 54.840 -0.097 0.000 0.863 144 L CB 0.169 42.204 42.059 -0.039 0.000 0.985 144 L HN 0.155 nan 8.230 nan 0.000 0.451 145 S N -0.469 115.213 115.700 -0.030 0.000 2.559 145 S HA 0.292 4.761 4.470 -0.001 0.000 0.226 145 S C 0.708 175.322 174.600 0.023 0.000 1.000 145 S CA -0.428 57.775 58.200 0.006 0.000 0.948 145 S CB 0.253 63.499 63.200 0.077 0.000 0.870 145 S HN 0.124 nan 8.310 nan 0.000 0.497 146 L N 2.753 123.974 121.223 -0.004 0.000 2.483 146 L HA 0.165 4.504 4.340 -0.001 0.000 0.276 146 L C -2.276 174.593 176.870 -0.001 0.000 1.213 146 L CA -1.689 53.156 54.840 0.009 0.000 0.843 146 L CB -0.245 41.815 42.059 0.003 0.000 1.107 146 L HN -0.046 nan 8.230 nan 0.000 0.487 147 P HA -0.059 nan 4.420 nan 0.000 0.266 147 P C 0.204 177.526 177.300 0.037 0.000 1.193 147 P CA -0.010 63.112 63.100 0.038 0.000 0.770 147 P CB 0.443 32.215 31.700 0.120 0.000 0.836 148 E N 1.329 121.540 120.200 0.019 0.000 2.160 148 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 148 E C 1.811 178.425 176.600 0.022 0.000 0.991 148 E CA 1.877 58.282 56.400 0.009 0.000 0.810 148 E CB -0.677 29.023 29.700 0.000 0.000 0.742 148 E HN 0.566 nan 8.360 nan 0.000 0.466 149 S N 0.290 116.013 115.700 0.038 0.000 2.402 149 S HA -0.091 4.379 4.470 -0.001 0.000 0.229 149 S C 2.270 176.909 174.600 0.065 0.000 1.021 149 S CA 1.049 59.270 58.200 0.034 0.000 0.974 149 S CB -0.569 62.632 63.200 0.002 0.000 0.800 149 S HN 0.047 nan 8.310 nan 0.000 0.484 150 V N 2.634 122.617 119.914 0.115 0.000 2.295 150 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 150 V C 2.663 178.805 176.094 0.081 0.000 1.049 150 V CA 2.075 64.455 62.300 0.133 0.000 1.024 150 V CB -0.731 31.186 31.823 0.155 0.000 0.648 150 V HN 0.506 nan 8.190 nan 0.000 0.447 151 K N 0.977 121.399 120.400 0.037 0.000 2.103 151 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 151 K C 2.244 178.861 176.600 0.029 0.000 1.048 151 K CA 1.867 58.157 56.287 0.005 0.000 0.930 151 K CB -0.370 32.106 32.500 -0.040 0.000 0.716 151 K HN 0.633 nan 8.250 nan 0.000 0.444 152 S N 0.451 116.168 115.700 0.028 0.000 2.528 152 S HA -0.016 4.454 4.470 -0.001 0.000 0.219 152 S C 1.029 175.649 174.600 0.032 0.000 0.985 152 S CA -0.052 58.163 58.200 0.025 0.000 0.914 152 S CB -0.141 63.068 63.200 0.015 0.000 0.776 152 S HN 0.240 nan 8.310 nan 0.000 0.526 153 S N 1.769 117.496 115.700 0.045 0.000 2.655 153 S HA 0.442 4.912 4.470 -0.001 0.000 0.265 153 S C 0.599 175.229 174.600 0.049 0.000 1.240 153 S CA -0.058 58.169 58.200 0.044 0.000 0.986 153 S CB 1.061 64.295 63.200 0.056 0.000 0.985 153 S HN 0.561 nan 8.310 nan 0.000 0.562 154 S N -0.702 115.021 115.700 0.038 0.000 2.552 154 S HA 0.242 4.712 4.470 -0.001 0.000 0.246 154 S C 0.897 175.513 174.600 0.026 0.000 1.019 154 S CA -0.416 57.803 58.200 0.031 0.000 1.045 154 S CB -1.887 61.321 63.200 0.013 0.000 0.784 154 S HN 0.947 nan 8.310 nan 0.000 0.453 155 C N 0.843 120.176 119.300 0.054 0.000 2.640 155 C HA 0.628 5.088 4.460 -0.001 0.000 0.330 155 C C 0.198 175.222 174.990 0.058 0.000 1.416 155 C CA -0.859 58.195 59.018 0.060 0.000 2.396 155 C CB 0.028 27.831 27.740 0.106 0.000 2.330 155 C HN 0.403 nan 8.230 nan 0.000 0.704 156 K N 0.915 121.351 120.400 0.060 0.000 2.259 156 K HA 0.683 5.003 4.320 -0.001 0.000 0.252 156 K C -1.000 175.758 176.600 0.263 0.000 0.936 156 K CA -0.188 56.148 56.287 0.082 0.000 0.810 156 K CB 1.769 34.203 32.500 -0.111 0.000 1.143 156 K HN 0.750 nan 8.250 nan 0.000 0.427 157 I N 2.103 122.940 120.570 0.446 0.000 2.466 157 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 157 I C -0.645 175.669 176.117 0.328 0.000 1.026 157 I CA -1.157 60.358 61.300 0.358 0.000 1.078 157 I CB 2.119 40.346 38.000 0.379 0.000 1.249 157 I HN 0.035 nan 8.210 nan 0.000 0.429 158 V N 6.485 126.507 119.914 0.180 0.000 2.378 158 V HA 0.257 4.376 4.120 -0.001 0.000 0.288 158 V C -0.887 175.173 176.094 -0.057 0.000 1.016 158 V CA -0.736 61.582 62.300 0.030 0.000 0.840 158 V CB 1.490 33.331 31.823 0.031 0.000 0.994 158 V HN 0.492 nan 8.190 nan 0.000 0.431 159 Y N 4.843 125.008 120.300 -0.224 0.000 2.367 159 Y HA 0.472 5.022 4.550 -0.001 0.000 0.342 159 Y C 0.185 175.851 175.900 -0.390 0.000 0.979 159 Y CA -0.295 57.573 58.100 -0.386 0.000 1.161 159 Y CB 1.162 39.359 38.460 -0.437 0.000 1.155 159 Y HN 0.711 nan 8.280 nan 0.000 0.503 160 C N 7.999 126.815 119.300 -0.807 0.000 2.223 160 C HA 0.477 4.937 4.460 -0.001 0.000 0.324 160 C C -0.117 174.516 174.990 -0.596 0.000 1.196 160 C CA -0.871 57.847 59.018 -0.499 0.000 1.628 160 C CB -1.665 25.929 27.740 -0.243 0.000 2.229 160 C HN 0.984 nan 8.230 nan 0.000 0.486 161 C N 8.175 127.253 119.300 -0.371 0.000 2.285 161 C HA 0.618 5.077 4.460 -0.001 0.000 0.335 161 C C 0.413 175.457 174.990 0.090 0.000 1.267 161 C CA -0.388 58.585 59.018 -0.076 0.000 1.762 161 C CB -0.515 27.230 27.740 0.009 0.000 2.365 161 C HN 0.997 nan 8.230 nan 0.000 0.527 162 R N 3.846 124.398 120.500 0.086 0.000 2.598 162 R HA 0.280 4.620 4.340 -0.001 0.000 0.279 162 R C 0.124 176.476 176.300 0.086 0.000 0.984 162 R CA -0.591 55.565 56.100 0.092 0.000 0.999 162 R CB 0.731 31.016 30.300 -0.025 0.000 1.114 162 R HN 0.807 nan 8.270 nan 0.000 0.493 163 N N 2.531 121.264 118.700 0.054 0.000 2.292 163 N HA -0.068 4.672 4.740 -0.001 0.000 0.258 163 N C -1.805 173.519 175.510 -0.309 0.000 1.261 163 N CA -0.676 52.249 53.050 -0.209 0.000 0.845 163 N CB 0.971 39.391 38.487 -0.113 0.000 1.064 163 N HN 0.269 nan 8.380 nan 0.000 0.471 164 P HA -0.143 nan 4.420 nan 0.000 0.218 164 P C 0.755 177.839 177.300 -0.359 0.000 1.146 164 P CA 1.601 64.455 63.100 -0.409 0.000 0.813 164 P CB 0.277 31.552 31.700 -0.709 0.000 0.778 165 K N -0.718 119.382 120.400 -0.500 0.000 2.057 165 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 165 K C 1.684 178.146 176.600 -0.229 0.000 1.050 165 K CA 1.303 57.286 56.287 -0.507 0.000 0.935 165 K CB -0.500 31.372 32.500 -1.046 0.000 0.715 165 K HN 0.134 nan 8.250 nan 0.000 0.439 166 D N 0.831 121.163 120.400 -0.113 0.000 2.178 166 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 166 D C 1.853 178.115 176.300 -0.063 0.000 0.980 166 D CA 1.233 55.245 54.000 0.019 0.000 0.842 166 D CB -0.025 40.830 40.800 0.091 0.000 0.948 166 D HN 0.215 nan 8.370 nan 0.000 0.472 167 M N -0.479 119.077 119.600 -0.073 0.000 2.117 167 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 167 M C 2.127 178.374 176.300 -0.089 0.000 1.065 167 M CA 1.086 56.377 55.300 -0.015 0.000 1.114 167 M CB -0.311 32.372 32.600 0.140 0.000 1.361 167 M HN -0.021 nan 8.290 nan 0.000 0.408 168 F N 0.496 120.143 119.950 -0.505 0.000 2.102 168 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 168 F C 2.025 177.644 175.800 -0.302 0.000 1.105 168 F CA 1.431 58.948 58.000 -0.804 0.000 1.239 168 F CB -0.202 37.865 39.000 -1.555 0.000 0.991 168 F HN -0.220 nan 8.300 nan 0.000 0.474 169 V N -0.387 119.326 119.914 -0.335 0.000 2.515 169 V HA -0.250 3.870 4.120 -0.001 0.000 0.250 169 V C 2.425 178.328 176.094 -0.317 0.000 1.058 169 V CA 1.937 64.030 62.300 -0.344 0.000 1.064 169 V CB -0.730 30.984 31.823 -0.182 0.000 0.675 169 V HN 0.371 nan 8.190 nan 0.000 0.461 170 S N 0.108 115.700 115.700 -0.181 0.000 2.368 170 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 170 S C 1.899 176.502 174.600 0.005 0.000 1.030 170 S CA 1.506 59.667 58.200 -0.066 0.000 0.999 170 S CB -0.326 62.830 63.200 -0.073 0.000 0.844 170 S HN 0.470 nan 8.310 nan 0.000 0.459 171 L N 0.197 121.399 121.223 -0.035 0.000 2.093 171 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 171 L C 2.363 179.432 176.870 0.332 0.000 1.085 171 L CA 1.192 56.109 54.840 0.128 0.000 0.755 171 L CB -0.374 41.801 42.059 0.194 0.000 0.904 171 L HN 0.551 nan 8.230 nan 0.000 0.435 172 W N 0.437 121.626 121.300 -0.186 0.000 2.378 172 W HA -0.225 4.435 4.660 -0.000 0.000 0.313 172 W C 2.572 179.252 176.519 0.269 0.000 1.197 172 W CA 1.418 58.699 57.345 -0.107 0.000 1.304 172 W CB -0.291 28.774 29.460 -0.658 0.000 1.148 172 W HN 0.242 nan 8.180 nan 0.000 0.494 173 H N -0.559 118.533 119.070 0.037 0.000 2.422 173 H HA -0.180 4.376 4.556 -0.001 0.000 0.298 173 H C 1.819 177.133 175.328 -0.025 0.000 1.098 173 H CA 1.722 57.745 56.048 -0.042 0.000 1.315 173 H CB -1.171 28.619 29.762 0.046 0.000 1.382 173 H HN 0.284 nan 8.280 nan 0.000 0.523 174 F N 0.328 120.312 119.950 0.057 0.000 2.128 174 F HA 0.001 4.528 4.527 -0.000 0.000 0.295 174 F C 2.487 178.216 175.800 -0.118 0.000 1.100 174 F CA 1.400 59.383 58.000 -0.029 0.000 1.260 174 F CB -0.361 38.624 39.000 -0.025 0.000 1.009 174 F HN 0.124 nan 8.300 nan 0.000 0.476 175 G N -0.045 108.740 108.800 -0.025 0.000 2.394 175 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.214 175 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.214 175 G C 1.774 176.342 174.900 -0.553 0.000 1.176 175 G CA 1.176 45.957 45.100 -0.533 0.000 0.786 175 G HN 0.487 nan 8.290 nan 0.000 0.533 176 K N 1.267 121.545 120.400 -0.202 0.000 2.152 176 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 176 K C 2.233 178.680 176.600 -0.255 0.000 1.048 176 K CA 2.117 58.255 56.287 -0.248 0.000 0.933 176 K CB -0.661 31.534 32.500 -0.509 0.000 0.721 176 K HN 0.626 nan 8.250 nan 0.000 0.447 177 K N -0.082 120.144 120.400 -0.291 0.000 2.009 177 K HA -0.064 4.256 4.320 -0.001 0.000 0.210 177 K C 1.205 177.617 176.600 -0.314 0.000 1.049 177 K CA 0.667 56.784 56.287 -0.284 0.000 0.929 177 K CB -0.555 31.761 32.500 -0.307 0.000 0.714 177 K HN 0.374 nan 8.250 nan 0.000 0.440 187 P HA 0.296 nan 4.420 nan 0.000 0.277 187 P C 1.045 178.106 177.300 -0.399 0.000 1.240 187 P CA -0.396 62.635 63.100 -0.116 0.000 0.798 187 P CB 1.894 33.513 31.700 -0.136 0.000 0.979 188 I N 0.797 121.078 120.570 -0.482 0.000 2.335 188 I HA -0.310 3.860 4.170 -0.001 0.000 0.251 188 I C 1.675 177.373 176.117 -0.698 0.000 1.129 188 I CA 1.637 62.322 61.300 -1.025 0.000 1.402 188 I CB 0.106 37.521 38.000 -0.975 0.000 1.069 188 I HN 0.361 nan 8.210 nan 0.000 0.424 189 E N 0.564 120.480 120.200 -0.473 0.000 2.110 189 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 189 E C 2.061 178.419 176.600 -0.404 0.000 0.988 189 E CA 1.347 57.513 56.400 -0.389 0.000 0.804 189 E CB -0.168 29.374 29.700 -0.263 0.000 0.745 189 E HN 0.419 nan 8.360 nan 0.000 0.458 190 K N 0.197 120.327 120.400 -0.450 0.000 2.103 190 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 190 K C 1.996 178.359 176.600 -0.395 0.000 1.052 190 K CA 1.031 57.064 56.287 -0.424 0.000 0.945 190 K CB -0.065 32.107 32.500 -0.548 0.000 0.722 190 K HN 0.125 nan 8.250 nan 0.000 0.443 191 A N 0.554 123.067 122.820 -0.513 0.000 1.898 191 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 191 A C 2.193 179.484 177.584 -0.489 0.000 1.181 191 A CA 1.407 53.311 52.037 -0.220 0.000 0.620 191 A CB -0.597 18.341 19.000 -0.103 0.000 0.819 191 A HN 0.150 nan 8.150 nan 0.000 0.442 192 V N 0.121 119.579 119.914 -0.760 0.000 2.343 192 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 192 V C 2.537 178.347 176.094 -0.475 0.000 1.051 192 V CA 2.403 64.117 62.300 -0.978 0.000 1.036 192 V CB -0.681 30.576 31.823 -0.943 0.000 0.654 192 V HN 0.797 nan 8.190 nan 0.000 0.451 193 E N 0.124 120.122 120.200 -0.337 0.000 2.077 193 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 193 E C 2.209 178.746 176.600 -0.105 0.000 0.989 193 E CA 1.408 57.696 56.400 -0.185 0.000 0.800 193 E CB -0.233 29.375 29.700 -0.154 0.000 0.746 193 E HN 0.573 nan 8.360 nan 0.000 0.452 194 A N 0.464 123.222 122.820 -0.104 0.000 1.898 194 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 194 A C 1.993 179.567 177.584 -0.016 0.000 1.181 194 A CA 1.144 53.184 52.037 0.006 0.000 0.620 194 A CB -0.862 18.250 19.000 0.188 0.000 0.819 194 A HN 0.516 nan 8.150 nan 0.000 0.442 195 F N 0.573 120.231 119.950 -0.487 0.000 2.126 195 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 195 F C 2.345 178.211 175.800 0.110 0.000 1.096 195 F CA 1.831 59.623 58.000 -0.347 0.000 1.255 195 F CB -0.542 38.089 39.000 -0.616 0.000 0.997 195 F HN 0.295 nan 8.300 nan 0.000 0.479 196 C N 0.027 119.404 119.300 0.128 0.000 2.435 196 C HA -0.119 4.340 4.460 -0.001 0.000 0.279 196 C C 2.644 177.762 174.990 0.215 0.000 1.321 196 C CA 1.097 60.235 59.018 0.200 0.000 1.752 196 C CB -1.216 26.570 27.740 0.077 0.000 1.959 196 C HN 0.553 nan 8.230 nan 0.000 0.500 197 E N -0.214 120.070 120.200 0.140 0.000 2.274 197 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 197 E C 1.778 178.552 176.600 0.291 0.000 0.996 197 E CA 0.852 57.354 56.400 0.171 0.000 0.840 197 E CB -0.097 29.650 29.700 0.078 0.000 0.772 197 E HN 0.664 nan 8.360 nan 0.000 0.491 198 G N 1.110 110.013 108.800 0.172 0.000 2.195 198 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.246 198 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.246 198 G C 0.224 175.118 174.900 -0.011 0.000 0.984 198 G CA 0.276 45.331 45.100 -0.075 0.000 0.633 198 G HN 0.192 nan 8.290 nan 0.000 0.525 199 K N 0.121 120.474 120.400 -0.078 0.000 2.265 199 K HA 0.628 4.948 4.320 -0.001 0.000 0.242 199 K C -1.072 175.374 176.600 -0.256 0.000 1.137 199 K CA -0.344 55.617 56.287 -0.544 0.000 1.082 199 K CB 0.262 32.456 32.500 -0.509 0.000 1.731 199 K HN 0.199 nan 8.250 nan 0.000 0.392 200 F N 0.603 120.367 119.950 -0.309 0.000 2.678 200 F HA 0.325 4.851 4.527 -0.001 0.000 0.308 200 F C -0.620 175.253 175.800 0.121 0.000 1.118 200 F CA -1.247 56.761 58.000 0.014 0.000 0.959 200 F CB 1.069 40.203 39.000 0.223 0.000 1.305 200 F HN 0.051 nan 8.300 nan 0.000 0.443 201 I N 3.978 124.397 120.570 -0.250 0.000 2.906 201 I HA 0.139 4.308 4.170 -0.001 0.000 0.301 201 I C 1.281 177.436 176.117 0.063 0.000 1.221 201 I CA 1.876 63.126 61.300 -0.084 0.000 1.435 201 I CB -0.232 37.661 38.000 -0.179 0.000 1.345 201 I HN 0.932 nan 8.210 nan 0.000 0.558 202 G N 4.210 113.005 108.800 -0.007 0.000 2.189 202 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.267 202 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.267 202 G C 0.439 175.326 174.900 -0.023 0.000 0.975 202 G CA 0.082 45.140 45.100 -0.070 0.000 0.644 202 G HN 1.042 nan 8.290 nan 0.000 0.537 203 G N -0.527 108.326 108.800 0.088 0.000 2.521 203 G HA2 0.732 4.692 3.960 -0.001 0.000 0.323 203 G HA3 0.732 4.692 3.960 -0.001 0.000 0.323 203 G C -2.719 172.177 174.900 -0.008 0.000 1.211 203 G CA -1.284 43.833 45.100 0.029 0.000 0.979 203 G HN 0.144 nan 8.290 nan 0.000 0.490 204 P HA 0.125 nan 4.420 nan 0.000 0.271 204 P C 0.563 177.411 177.300 -0.753 0.000 1.216 204 P CA -0.425 62.143 63.100 -0.886 0.000 0.771 204 P CB 0.449 31.026 31.700 -1.870 0.000 0.864 205 F N 2.369 121.981 119.950 -0.563 0.000 2.269 205 F HA -0.111 4.415 4.527 -0.001 0.000 0.301 205 F C 1.618 177.434 175.800 0.026 0.000 1.082 205 F CA 0.313 58.214 58.000 -0.165 0.000 1.360 205 F CB -1.393 37.519 39.000 -0.146 0.000 1.041 205 F HN 0.351 nan 8.300 nan 0.000 0.512 206 W N 1.078 121.976 121.300 -0.669 0.000 2.436 206 W HA 0.057 4.717 4.660 -0.001 0.000 0.284 206 W C 1.392 177.783 176.519 -0.212 0.000 1.225 206 W CA 0.925 57.997 57.345 -0.455 0.000 1.271 206 W CB -1.133 27.800 29.460 -0.879 0.000 1.114 206 W HN -0.108 nan 8.180 nan 0.000 0.559 207 D N -0.146 119.962 120.400 -0.487 0.000 2.123 207 D HA -0.223 4.416 4.640 -0.001 0.000 0.200 207 D C 2.001 178.315 176.300 0.024 0.000 0.976 207 D CA 1.674 55.559 54.000 -0.191 0.000 0.831 207 D CB -0.914 39.730 40.800 -0.261 0.000 0.974 207 D HN 0.403 nan 8.370 nan 0.000 0.469 208 H N 0.660 119.728 119.070 -0.003 0.000 2.290 208 H HA -0.099 4.456 4.556 -0.001 0.000 0.298 208 H C 2.314 177.795 175.328 0.254 0.000 1.087 208 H CA 1.154 57.316 56.048 0.191 0.000 1.291 208 H CB 0.028 29.956 29.762 0.276 0.000 1.369 208 H HN 0.089 nan 8.280 nan 0.000 0.492 209 I N 0.507 121.276 120.570 0.331 0.000 2.163 209 I HA -0.296 3.873 4.170 -0.001 0.000 0.240 209 I C 2.668 178.865 176.117 0.132 0.000 1.081 209 I CA 0.895 62.373 61.300 0.296 0.000 1.353 209 I CB -0.243 38.181 38.000 0.706 0.000 1.054 209 I HN 0.229 nan 8.210 nan 0.000 0.407 210 L N 0.257 121.493 121.223 0.023 0.000 2.141 210 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 210 L C 2.667 179.179 176.870 -0.596 0.000 1.094 210 L CA 1.004 55.637 54.840 -0.345 0.000 0.763 210 L CB -0.512 41.259 42.059 -0.481 0.000 0.908 210 L HN 0.242 nan 8.230 nan 0.000 0.437 211 E N -0.374 119.657 120.200 -0.281 0.000 2.110 211 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 211 E C 2.081 178.448 176.600 -0.389 0.000 0.988 211 E CA 1.561 57.830 56.400 -0.218 0.000 0.804 211 E CB -0.307 29.308 29.700 -0.141 0.000 0.745 211 E HN 0.561 nan 8.360 nan 0.000 0.458 212 Y N -0.408 119.724 120.300 -0.281 0.000 2.314 212 Y HA -0.129 4.421 4.550 -0.001 0.000 0.293 212 Y C 2.322 178.182 175.900 -0.067 0.000 1.129 212 Y CA 0.678 58.614 58.100 -0.273 0.000 1.201 212 Y CB -0.261 37.883 38.460 -0.526 0.000 0.999 212 Y HN 0.215 nan 8.280 nan 0.000 0.541 213 W N 0.225 121.429 121.300 -0.160 0.000 2.355 213 W HA -0.314 4.346 4.660 -0.001 0.000 0.309 213 W C 1.256 177.627 176.519 -0.246 0.000 1.206 213 W CA 1.822 58.898 57.345 -0.447 0.000 1.284 213 W CB -0.628 28.450 29.460 -0.636 0.000 1.145 213 W HN 0.169 nan 8.180 nan 0.000 0.502 214 Y N 1.041 121.253 120.300 -0.147 0.000 2.145 214 Y HA -0.146 4.404 4.550 -0.001 0.000 0.286 214 Y C 2.909 178.646 175.900 -0.272 0.000 1.145 214 Y CA 1.697 59.660 58.100 -0.229 0.000 1.148 214 Y CB -1.762 36.636 38.460 -0.104 0.000 0.981 214 Y HN 0.004 nan 8.280 nan 0.000 0.507 215 A N -0.046 122.694 122.820 -0.133 0.000 1.972 215 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 215 A C 2.451 179.970 177.584 -0.109 0.000 1.169 215 A CA 2.076 53.998 52.037 -0.191 0.000 0.635 215 A CB -1.093 17.574 19.000 -0.556 0.000 0.810 215 A HN 0.508 nan 8.150 nan 0.000 0.446 216 S N -0.632 114.986 115.700 -0.137 0.000 2.447 216 S HA -0.093 4.377 4.470 -0.001 0.000 0.233 216 S C 1.887 176.352 174.600 -0.225 0.000 1.006 216 S CA 1.121 59.240 58.200 -0.134 0.000 0.957 216 S CB -0.256 62.875 63.200 -0.114 0.000 0.773 216 S HN 0.639 nan 8.310 nan 0.000 0.507 217 R N 0.716 121.025 120.500 -0.318 0.000 2.128 217 R HA 0.245 4.585 4.340 -0.001 0.000 0.211 217 R C 2.258 178.472 176.300 -0.143 0.000 1.067 217 R CA 1.035 56.964 56.100 -0.284 0.000 1.010 217 R CB -0.058 30.014 30.300 -0.379 0.000 0.922 217 R HN 0.527 nan 8.270 nan 0.000 0.457 218 E N 0.207 120.342 120.200 -0.108 0.000 2.230 218 E HA -0.039 4.311 4.350 -0.001 0.000 0.192 218 E C 0.341 176.931 176.600 -0.017 0.000 0.987 218 E CA 0.583 56.951 56.400 -0.055 0.000 0.841 218 E CB 0.188 29.862 29.700 -0.043 0.000 0.783 218 E HN 0.197 nan 8.360 nan 0.000 0.481 219 N N 0.275 118.976 118.700 0.001 0.000 2.711 219 N HA 0.095 4.834 4.740 -0.001 0.000 0.263 219 N C -2.267 173.296 175.510 0.088 0.000 1.667 219 N CA -1.150 51.931 53.050 0.051 0.000 0.785 219 N CB 0.862 39.397 38.487 0.080 0.000 1.231 219 N HN -0.126 nan 8.380 nan 0.000 0.503 220 P HA -0.042 nan 4.420 nan 0.000 0.230 220 P C 0.054 177.510 177.300 0.259 0.000 1.158 220 P CA 0.960 64.126 63.100 0.110 0.000 0.769 220 P CB 0.134 31.863 31.700 0.048 0.000 0.807 221 N N -0.377 118.447 118.700 0.207 0.000 2.422 221 N HA -0.048 4.692 4.740 -0.001 0.000 0.181 221 N C 1.716 177.350 175.510 0.206 0.000 1.080 221 N CA 0.317 53.483 53.050 0.194 0.000 0.893 221 N CB -0.030 38.503 38.487 0.077 0.000 0.973 221 N HN 0.030 nan 8.380 nan 0.000 0.456 222 K N 0.075 120.645 120.400 0.283 0.000 2.287 222 K HA 0.222 4.542 4.320 -0.001 0.000 0.199 222 K C -0.430 176.466 176.600 0.494 0.000 1.061 222 K CA 0.545 57.006 56.287 0.290 0.000 0.976 222 K CB 0.729 33.361 32.500 0.221 0.000 0.898 222 K HN -0.179 nan 8.250 nan 0.000 0.492 223 V N 2.121 122.292 119.914 0.428 0.000 2.588 223 V HA 0.439 4.559 4.120 -0.001 0.000 0.304 223 V C -1.293 174.779 176.094 -0.036 0.000 1.042 223 V CA -1.038 61.436 62.300 0.290 0.000 0.877 223 V CB 1.599 33.566 31.823 0.240 0.000 0.996 223 V HN 0.114 nan 8.190 nan 0.000 0.425 224 L N 4.709 125.677 121.223 -0.425 0.000 2.341 224 L HA 0.679 5.019 4.340 -0.001 0.000 0.278 224 L C -1.184 175.616 176.870 -0.117 0.000 1.005 224 L CA -0.237 54.237 54.840 -0.610 0.000 0.818 224 L CB 1.552 42.729 42.059 -1.471 0.000 1.259 224 L HN 0.578 nan 8.230 nan 0.000 0.418 225 F N 5.543 125.427 119.950 -0.110 0.000 2.388 225 F HA 0.682 5.208 4.527 -0.001 0.000 0.358 225 F C -0.914 174.943 175.800 0.095 0.000 1.122 225 F CA -0.476 57.583 58.000 0.099 0.000 1.056 225 F CB 1.309 40.428 39.000 0.198 0.000 1.155 225 F HN 0.191 nan 8.300 nan 0.000 0.461 226 V N 4.426 124.285 119.914 -0.092 0.000 2.540 226 V HA 0.385 4.504 4.120 -0.001 0.000 0.302 226 V C -0.187 175.864 176.094 -0.070 0.000 1.035 226 V CA -0.811 61.472 62.300 -0.029 0.000 0.873 226 V CB 1.986 33.766 31.823 -0.071 0.000 0.992 226 V HN 0.802 nan 8.190 nan 0.000 0.428 227 T N 1.202 115.807 114.554 0.086 0.000 2.806 227 T HA 0.293 4.642 4.350 -0.001 0.000 0.290 227 T C 0.745 175.528 174.700 0.139 0.000 0.966 227 T CA -0.240 61.939 62.100 0.131 0.000 1.060 227 T CB 0.711 69.701 68.868 0.203 0.000 0.927 227 T HN 0.524 nan 8.240 nan 0.000 0.485 228 Y N 2.414 122.741 120.300 0.044 0.000 2.256 228 Y HA -0.103 4.446 4.550 -0.001 0.000 0.288 228 Y C 2.107 178.078 175.900 0.119 0.000 1.155 228 Y CA 1.799 59.944 58.100 0.075 0.000 1.203 228 Y CB -0.195 38.309 38.460 0.073 0.000 0.980 228 Y HN 0.802 nan 8.280 nan 0.000 0.530 229 E N 0.133 120.454 120.200 0.200 0.000 2.051 229 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 229 E C 2.032 178.669 176.600 0.061 0.000 0.991 229 E CA 1.824 58.308 56.400 0.139 0.000 0.799 229 E CB -0.199 29.611 29.700 0.184 0.000 0.748 229 E HN 0.572 nan 8.360 nan 0.000 0.449 230 E N 0.031 120.271 120.200 0.066 0.000 2.106 230 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 230 E C 1.910 178.513 176.600 0.005 0.000 0.984 230 E CA 0.515 56.940 56.400 0.043 0.000 0.806 230 E CB -0.079 29.657 29.700 0.061 0.000 0.750 230 E HN 0.082 nan 8.360 nan 0.000 0.458 231 L N 1.503 122.701 121.223 -0.042 0.000 2.083 231 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 231 L C 1.775 178.651 176.870 0.010 0.000 1.083 231 L CA 1.822 56.610 54.840 -0.087 0.000 0.752 231 L CB -0.068 41.867 42.059 -0.207 0.000 0.899 231 L HN -0.072 nan 8.230 nan 0.000 0.433 232 K N -0.773 119.599 120.400 -0.046 0.000 2.031 232 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 232 K C 2.106 178.723 176.600 0.029 0.000 1.049 232 K CA 1.304 57.592 56.287 0.003 0.000 0.939 232 K CB -0.069 32.362 32.500 -0.115 0.000 0.717 232 K HN 0.297 nan 8.250 nan 0.000 0.438 233 K N 0.485 120.896 120.400 0.018 0.000 2.103 233 K HA -0.078 4.242 4.320 -0.001 0.000 0.204 233 K C 0.856 177.475 176.600 0.031 0.000 1.052 233 K CA 0.933 57.234 56.287 0.023 0.000 0.945 233 K CB 0.208 32.724 32.500 0.027 0.000 0.722 233 K HN 0.134 nan 8.250 nan 0.000 0.443 234 Q N 0.411 120.232 119.800 0.035 0.000 2.928 234 Q HA 0.130 4.470 4.340 -0.001 0.000 0.353 234 Q C -0.093 175.926 176.000 0.032 0.000 0.870 234 Q CA -0.198 55.625 55.803 0.034 0.000 0.963 234 Q CB 1.096 29.852 28.738 0.029 0.000 1.419 234 Q HN 0.079 nan 8.270 nan 0.000 0.396 235 T N -0.212 114.374 114.554 0.055 0.000 2.720 235 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 235 T C 1.259 175.962 174.700 0.005 0.000 1.037 235 T CA 1.475 63.603 62.100 0.047 0.000 1.144 235 T CB 0.125 69.080 68.868 0.146 0.000 0.864 235 T HN 0.477 nan 8.240 nan 0.000 0.444 236 E N 0.359 120.571 120.200 0.019 0.000 2.072 236 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 236 E C 2.419 179.017 176.600 -0.003 0.000 0.985 236 E CA 0.871 57.274 56.400 0.005 0.000 0.801 236 E CB -0.240 29.468 29.700 0.014 0.000 0.750 236 E HN 0.246 nan 8.360 nan 0.000 0.452 237 V N 1.780 121.699 119.914 0.008 0.000 2.261 237 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 237 V C 2.241 178.337 176.094 0.003 0.000 1.047 237 V CA 1.703 64.009 62.300 0.010 0.000 1.015 237 V CB -0.391 31.444 31.823 0.020 0.000 0.642 237 V HN 0.185 nan 8.190 nan 0.000 0.446 238 E N -0.555 119.642 120.200 -0.004 0.000 2.077 238 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 238 E C 2.216 178.797 176.600 -0.032 0.000 0.989 238 E CA 1.162 57.553 56.400 -0.015 0.000 0.800 238 E CB -0.342 29.340 29.700 -0.030 0.000 0.746 238 E HN 0.383 nan 8.360 nan 0.000 0.452 239 M N 0.455 120.025 119.600 -0.050 0.000 2.159 239 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 239 M C 2.187 178.467 176.300 -0.033 0.000 1.063 239 M CA 1.223 56.487 55.300 -0.059 0.000 1.110 239 M CB -0.802 31.750 32.600 -0.079 0.000 1.374 239 M HN 0.025 nan 8.290 nan 0.000 0.411 240 K N 0.132 120.517 120.400 -0.025 0.000 2.097 240 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 240 K C 2.207 178.813 176.600 0.010 0.000 1.050 240 K CA 1.202 57.476 56.287 -0.021 0.000 0.938 240 K CB -0.020 32.467 32.500 -0.023 0.000 0.718 240 K HN 0.157 nan 8.250 nan 0.000 0.442 241 R N 0.693 121.204 120.500 0.018 0.000 2.081 241 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 241 R C 2.234 178.575 176.300 0.069 0.000 1.131 241 R CA 1.563 57.687 56.100 0.040 0.000 0.960 241 R CB -0.222 30.095 30.300 0.028 0.000 0.856 241 R HN 0.255 nan 8.270 nan 0.000 0.436 242 I N 0.599 121.198 120.570 0.048 0.000 2.179 242 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 242 I C 2.586 178.787 176.117 0.141 0.000 1.088 242 I CA 1.263 62.621 61.300 0.096 0.000 1.357 242 I CB -0.474 37.546 38.000 0.034 0.000 1.051 242 I HN 0.288 nan 8.210 nan 0.000 0.409 243 A N 0.565 123.423 122.820 0.063 0.000 1.917 243 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 243 A C 2.184 179.806 177.584 0.062 0.000 1.182 243 A CA 2.067 54.128 52.037 0.039 0.000 0.633 243 A CB -0.704 18.288 19.000 -0.013 0.000 0.819 243 A HN 0.469 nan 8.150 nan 0.000 0.448 244 E N -1.761 118.487 120.200 0.081 0.000 2.150 244 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 244 E C 1.678 178.364 176.600 0.143 0.000 0.985 244 E CA 1.193 57.650 56.400 0.095 0.000 0.814 244 E CB -0.213 29.541 29.700 0.090 0.000 0.752 244 E HN 0.747 nan 8.360 nan 0.000 0.466 245 F N 0.830 120.794 119.950 0.024 0.000 2.163 245 F HA -0.060 4.467 4.527 -0.001 0.000 0.297 245 F C 1.713 177.532 175.800 0.032 0.000 1.094 245 F CA 1.106 59.125 58.000 0.032 0.000 1.290 245 F CB 0.000 39.024 39.000 0.039 0.000 1.017 245 F HN -0.098 nan 8.300 nan 0.000 0.483 246 L N -0.538 120.676 121.223 -0.015 0.000 2.156 246 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 246 L C 0.021 176.827 176.870 -0.107 0.000 1.095 246 L CA 0.883 55.644 54.840 -0.131 0.000 0.770 246 L CB -0.380 41.686 42.059 0.012 0.000 0.914 246 L HN 0.097 nan 8.230 nan 0.000 0.439 247 E N -3.006 117.167 120.200 -0.045 0.000 2.393 247 E HA 0.202 4.552 4.350 -0.001 0.000 0.273 247 E C -0.197 176.402 176.600 -0.002 0.000 0.918 247 E CA -0.655 55.733 56.400 -0.021 0.000 0.773 247 E CB 2.011 31.711 29.700 -0.001 0.000 1.275 247 E HN -0.107 nan 8.360 nan 0.000 0.451 248 C N 1.334 120.638 119.300 0.007 0.000 2.533 248 C HA 0.221 4.681 4.460 -0.001 0.000 0.272 248 C C 1.296 176.318 174.990 0.054 0.000 1.371 248 C CA 0.347 59.380 59.018 0.025 0.000 1.758 248 C CB -0.739 27.011 27.740 0.017 0.000 1.972 248 C HN 0.752 nan 8.230 nan 0.000 0.522 249 G N -0.768 108.070 108.800 0.063 0.000 2.525 249 G HA2 0.438 4.398 3.960 -0.001 0.000 0.287 249 G HA3 0.438 4.398 3.960 -0.001 0.000 0.287 249 G C -0.688 174.307 174.900 0.158 0.000 1.350 249 G CA -0.260 44.904 45.100 0.107 0.000 1.039 249 G HN 0.198 nan 8.290 nan 0.000 0.513 250 F N -0.281 119.686 119.950 0.029 0.000 2.429 250 F HA 0.594 5.121 4.527 -0.001 0.000 0.348 250 F C 0.077 175.900 175.800 0.039 0.000 1.109 250 F CA -1.157 56.862 58.000 0.031 0.000 1.232 250 F CB 0.939 39.956 39.000 0.028 0.000 1.157 250 F HN 0.207 nan 8.300 nan 0.000 0.564 251 I N 5.231 125.370 120.570 -0.719 0.000 2.436 251 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 251 I C -0.777 174.774 176.117 -0.943 0.000 1.010 251 I CA -0.461 60.482 61.300 -0.594 0.000 1.098 251 I CB 1.285 39.125 38.000 -0.265 0.000 1.266 251 I HN 0.640 nan 8.210 nan 0.000 0.434 252 E N 5.711 125.556 120.200 -0.591 0.000 2.383 252 E HA 0.051 4.400 4.350 -0.001 0.000 0.264 252 E C 0.517 177.002 176.600 -0.192 0.000 1.050 252 E CA -0.144 56.056 56.400 -0.333 0.000 0.896 252 E CB 0.784 30.452 29.700 -0.053 0.000 0.982 252 E HN 0.608 nan 8.360 nan 0.000 0.424 253 E N 1.914 122.056 120.200 -0.096 0.000 2.130 253 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 253 E C 1.437 178.024 176.600 -0.022 0.000 0.998 253 E CA 1.190 57.565 56.400 -0.042 0.000 0.806 253 E CB 0.071 29.774 29.700 0.005 0.000 0.738 253 E HN 0.401 nan 8.360 nan 0.000 0.459 254 E N 0.902 121.099 120.200 -0.005 0.000 2.152 254 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 254 E C 1.704 178.305 176.600 0.002 0.000 0.983 254 E CA 0.784 57.190 56.400 0.010 0.000 0.818 254 E CB 0.073 29.789 29.700 0.027 0.000 0.758 254 E HN 0.278 nan 8.360 nan 0.000 0.467 255 E N -0.590 119.600 120.200 -0.017 0.000 2.077 255 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 255 E C 2.006 178.588 176.600 -0.029 0.000 0.989 255 E CA 1.282 57.669 56.400 -0.023 0.000 0.800 255 E CB 0.055 29.726 29.700 -0.049 0.000 0.746 255 E HN 0.109 nan 8.360 nan 0.000 0.452 256 V N 1.170 121.058 119.914 -0.043 0.000 2.358 256 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 256 V C 2.231 178.319 176.094 -0.009 0.000 1.047 256 V CA 1.572 63.850 62.300 -0.037 0.000 1.035 256 V CB -0.442 31.352 31.823 -0.048 0.000 0.658 256 V HN 0.197 nan 8.190 nan 0.000 0.452 257 R N -0.194 120.307 120.500 0.002 0.000 2.081 257 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 257 R C 2.302 178.622 176.300 0.033 0.000 1.131 257 R CA 1.340 57.453 56.100 0.022 0.000 0.960 257 R CB -0.263 30.052 30.300 0.024 0.000 0.856 257 R HN 0.505 nan 8.270 nan 0.000 0.436 258 E N 0.642 120.860 120.200 0.029 0.000 2.152 258 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 258 E C 2.061 178.689 176.600 0.046 0.000 0.983 258 E CA 0.794 57.219 56.400 0.041 0.000 0.818 258 E CB -0.091 29.633 29.700 0.040 0.000 0.758 258 E HN 0.381 nan 8.360 nan 0.000 0.467 259 I N 0.506 121.094 120.570 0.029 0.000 2.179 259 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 259 I C 2.400 178.539 176.117 0.037 0.000 1.088 259 I CA 0.808 62.122 61.300 0.024 0.000 1.357 259 I CB -0.314 37.681 38.000 -0.008 0.000 1.051 259 I HN -0.070 nan 8.210 nan 0.000 0.409 260 V N 1.091 121.029 119.914 0.041 0.000 2.287 260 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 260 V C 2.527 178.702 176.094 0.135 0.000 1.053 260 V CA 2.238 64.592 62.300 0.090 0.000 1.027 260 V CB -0.737 31.141 31.823 0.090 0.000 0.646 260 V HN 0.433 nan 8.190 nan 0.000 0.447 261 K N 0.057 120.518 120.400 0.102 0.000 2.026 261 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 261 K C 2.126 178.805 176.600 0.131 0.000 1.048 261 K CA 1.848 58.199 56.287 0.106 0.000 0.929 261 K CB -0.380 32.165 32.500 0.076 0.000 0.713 261 K HN 0.330 nan 8.250 nan 0.000 0.439 262 L N 0.951 122.243 121.223 0.115 0.000 2.043 262 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 262 L C 1.789 178.810 176.870 0.251 0.000 1.075 262 L CA 1.823 56.740 54.840 0.129 0.000 0.752 262 L CB -0.503 41.595 42.059 0.064 0.000 0.891 262 L HN 0.352 nan 8.230 nan 0.000 0.432 263 C N -0.540 118.888 119.300 0.213 0.000 2.626 263 C HA 0.086 4.546 4.460 -0.001 0.000 0.266 263 C C 2.882 178.046 174.990 0.291 0.000 1.317 263 C CA 0.518 59.676 59.018 0.234 0.000 1.716 263 C CB -1.661 26.153 27.740 0.124 0.000 1.819 263 C HN 0.784 nan 8.230 nan 0.000 0.578 264 S N 1.517 117.385 115.700 0.279 0.000 2.447 264 S HA -0.168 4.302 4.470 -0.001 0.000 0.233 264 S C 1.459 176.135 174.600 0.126 0.000 1.006 264 S CA 0.968 59.276 58.200 0.180 0.000 0.957 264 S CB -0.939 62.344 63.200 0.139 0.000 0.773 264 S HN 0.744 nan 8.310 nan 0.000 0.507 265 F N 1.935 121.913 119.950 0.047 0.000 2.641 265 F HA 0.281 4.807 4.527 -0.001 0.000 0.298 265 F C 0.669 176.486 175.800 0.029 0.000 1.146 265 F CA -0.164 57.850 58.000 0.024 0.000 1.464 265 F CB -0.256 38.756 39.000 0.020 0.000 1.101 265 F HN 0.080 nan 8.300 nan 0.000 0.585 297 W N 2.175 123.458 121.300 -0.027 0.000 2.321 297 W HA -0.080 4.579 4.660 -0.001 0.000 0.285 297 W C 1.688 178.188 176.519 -0.031 0.000 1.213 297 W CA 1.029 58.345 57.345 -0.049 0.000 1.205 297 W CB -0.781 28.635 29.460 -0.073 0.000 1.134 297 W HN 0.233 nan 8.180 nan 0.000 0.549 298 R N 0.825 120.836 120.500 -0.815 0.000 2.139 298 R HA -0.160 4.180 4.340 -0.001 0.000 0.243 298 R C 1.584 177.737 176.300 -0.246 0.000 1.145 298 R CA 2.046 57.707 56.100 -0.731 0.000 0.976 298 R CB -0.384 29.375 30.300 -0.900 0.000 0.866 298 R HN 0.156 nan 8.270 nan 0.000 0.449 299 D N -1.311 119.001 120.400 -0.147 0.000 2.323 299 D HA -0.021 4.618 4.640 -0.001 0.000 0.209 299 D C 1.246 177.572 176.300 0.043 0.000 0.973 299 D CA 1.006 54.982 54.000 -0.040 0.000 0.874 299 D CB 0.327 41.118 40.800 -0.015 0.000 0.930 299 D HN 0.157 nan 8.370 nan 0.000 0.521 300 T N 0.058 114.662 114.554 0.083 0.000 3.056 300 T HA 0.208 4.558 4.350 -0.001 0.000 0.241 300 T C 1.023 175.783 174.700 0.099 0.000 1.006 300 T CA -0.150 62.035 62.100 0.142 0.000 1.115 300 T CB 0.823 69.791 68.868 0.167 0.000 0.939 300 T HN -0.041 nan 8.240 nan 0.000 0.462 301 L N 3.438 124.726 121.223 0.107 0.000 2.331 301 L HA 0.368 4.708 4.340 -0.001 0.000 0.278 301 L C 0.849 177.750 176.870 0.052 0.000 1.106 301 L CA -0.730 54.148 54.840 0.063 0.000 0.824 301 L CB 0.849 42.975 42.059 0.113 0.000 1.142 301 L HN 0.308 nan 8.230 nan 0.000 0.443 302 S N 1.799 117.495 115.700 -0.007 0.000 2.569 302 S HA -0.022 4.448 4.470 -0.001 0.000 0.274 302 S C 0.924 175.527 174.600 0.005 0.000 1.353 302 S CA -0.398 57.795 58.200 -0.011 0.000 1.023 302 S CB 0.951 64.122 63.200 -0.047 0.000 0.876 302 S HN 0.672 nan 8.310 nan 0.000 0.540 303 E N 0.994 121.202 120.200 0.013 0.000 2.150 303 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 303 E C 2.344 178.932 176.600 -0.021 0.000 0.985 303 E CA 1.479 57.894 56.400 0.025 0.000 0.814 303 E CB -0.286 29.426 29.700 0.020 0.000 0.752 303 E HN 0.901 nan 8.360 nan 0.000 0.466 304 S N 0.577 116.247 115.700 -0.049 0.000 2.383 304 S HA -0.077 4.393 4.470 -0.001 0.000 0.227 304 S C 2.185 176.713 174.600 -0.119 0.000 1.026 304 S CA 0.530 58.684 58.200 -0.077 0.000 0.981 304 S CB -0.503 62.650 63.200 -0.079 0.000 0.818 304 S HN 0.154 nan 8.310 nan 0.000 0.472 305 L N 1.479 122.614 121.223 -0.147 0.000 2.056 305 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 305 L C 3.230 179.955 176.870 -0.241 0.000 1.078 305 L CA 1.098 55.797 54.840 -0.235 0.000 0.749 305 L CB -0.940 40.944 42.059 -0.291 0.000 0.901 305 L HN 0.446 nan 8.230 nan 0.000 0.433 306 A N 0.189 122.910 122.820 -0.165 0.000 1.908 306 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 306 A C 2.180 179.635 177.584 -0.216 0.000 1.181 306 A CA 1.885 53.796 52.037 -0.211 0.000 0.627 306 A CB -0.470 18.505 19.000 -0.042 0.000 0.818 306 A HN 0.472 nan 8.150 nan 0.000 0.445 307 E N -0.850 119.271 120.200 -0.132 0.000 2.106 307 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 307 E C 2.053 178.579 176.600 -0.123 0.000 0.984 307 E CA 1.039 57.373 56.400 -0.109 0.000 0.806 307 E CB -0.126 29.533 29.700 -0.069 0.000 0.750 307 E HN 0.820 nan 8.360 nan 0.000 0.458 308 E N 0.992 121.105 120.200 -0.145 0.000 2.058 308 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 308 E C 2.040 178.560 176.600 -0.133 0.000 0.997 308 E CA 1.085 57.399 56.400 -0.142 0.000 0.801 308 E CB -0.031 29.562 29.700 -0.178 0.000 0.746 308 E HN 0.223 nan 8.360 nan 0.000 0.450 309 I N 1.283 121.742 120.570 -0.184 0.000 2.315 309 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 309 I C 1.851 177.905 176.117 -0.105 0.000 1.117 309 I CA 1.004 62.216 61.300 -0.145 0.000 1.404 309 I CB -0.271 37.567 38.000 -0.270 0.000 1.071 309 I HN 0.094 nan 8.210 nan 0.000 0.419 310 D N 0.814 121.121 120.400 -0.156 0.000 2.182 310 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 310 D C 2.313 178.587 176.300 -0.044 0.000 0.986 310 D CA 1.041 54.974 54.000 -0.111 0.000 0.847 310 D CB -0.182 40.546 40.800 -0.121 0.000 0.942 310 D HN 0.287 nan 8.370 nan 0.000 0.467 311 R N -0.191 120.278 120.500 -0.051 0.000 2.075 311 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 311 R C 2.210 178.489 176.300 -0.034 0.000 1.126 311 R CA 1.313 57.387 56.100 -0.044 0.000 0.963 311 R CB -0.240 30.024 30.300 -0.060 0.000 0.858 311 R HN 0.106 nan 8.270 nan 0.000 0.435 312 T N 1.149 115.698 114.554 -0.009 0.000 2.812 312 T HA -0.018 4.331 4.350 -0.001 0.000 0.264 312 T C 1.865 176.606 174.700 0.069 0.000 1.042 312 T CA 0.880 62.967 62.100 -0.021 0.000 1.140 312 T CB -0.068 68.835 68.868 0.058 0.000 0.870 312 T HN 0.114 nan 8.240 nan 0.000 0.445 313 I N 1.147 121.853 120.570 0.228 0.000 2.118 313 I HA -0.198 3.972 4.170 -0.001 0.000 0.241 313 I C 2.790 179.090 176.117 0.305 0.000 1.070 313 I CA 1.390 62.917 61.300 0.379 0.000 1.327 313 I CB -0.360 37.742 38.000 0.170 0.000 1.034 313 I HN 0.240 nan 8.210 nan 0.000 0.405 314 E N 0.396 120.674 120.200 0.129 0.000 2.085 314 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 314 E C 2.025 178.646 176.600 0.036 0.000 0.994 314 E CA 1.536 57.986 56.400 0.084 0.000 0.801 314 E CB -0.213 29.503 29.700 0.028 0.000 0.743 314 E HN 0.559 nan 8.360 nan 0.000 0.453 315 E N 0.707 120.885 120.200 -0.036 0.000 2.051 315 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 315 E C 1.851 178.333 176.600 -0.196 0.000 0.991 315 E CA 1.062 57.389 56.400 -0.123 0.000 0.799 315 E CB 0.237 29.826 29.700 -0.186 0.000 0.748 315 E HN -0.073 nan 8.360 nan 0.000 0.449 316 K N -0.202 120.024 120.400 -0.290 0.000 2.167 316 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 316 K C 1.462 177.796 176.600 -0.443 0.000 1.052 316 K CA 0.777 56.738 56.287 -0.543 0.000 0.956 316 K CB -0.130 31.778 32.500 -0.986 0.000 0.735 316 K HN 0.218 nan 8.250 nan 0.000 0.451 317 F N 1.233 121.139 119.950 -0.073 0.000 2.692 317 F HA 0.174 4.700 4.527 -0.001 0.000 0.303 317 F C 0.762 176.535 175.800 -0.046 0.000 1.114 317 F CA -0.185 57.795 58.000 -0.033 0.000 1.361 317 F CB 0.203 39.216 39.000 0.022 0.000 1.063 317 F HN -0.268 nan 8.300 nan 0.000 0.550 318 K N 0.679 121.110 120.400 0.051 0.000 2.276 318 K HA 0.421 4.741 4.320 -0.001 0.000 0.283 318 K C 0.456 177.070 176.600 0.023 0.000 1.044 318 K CA -0.233 56.072 56.287 0.029 0.000 0.944 318 K CB 0.742 33.238 32.500 -0.006 0.000 1.012 318 K HN 0.198 nan 8.250 nan 0.000 0.472 319 G N 1.706 110.530 108.800 0.041 0.000 3.102 319 G HA2 0.085 4.045 3.960 -0.001 0.000 0.345 319 G HA3 0.085 4.045 3.960 -0.001 0.000 0.345 319 G C 0.642 175.596 174.900 0.090 0.000 1.200 319 G CA -0.535 44.595 45.100 0.051 0.000 1.163 319 G HN 0.673 nan 8.290 nan 0.000 0.465 320 S N 1.299 117.063 115.700 0.108 0.000 2.496 320 S HA 0.098 4.567 4.470 -0.001 0.000 0.224 320 S C 1.454 176.263 174.600 0.347 0.000 0.996 320 S CA 0.338 58.658 58.200 0.201 0.000 0.927 320 S CB 0.546 63.826 63.200 0.133 0.000 0.774 320 S HN 0.581 nan 8.310 nan 0.000 0.524 321 G N 2.533 111.481 108.800 0.247 0.000 2.977 321 G HA2 0.521 4.480 3.960 -0.001 0.000 0.306 321 G HA3 0.521 4.480 3.960 -0.001 0.000 0.306 321 G C -0.624 174.187 174.900 -0.149 0.000 0.885 321 G CA -0.529 44.599 45.100 0.046 0.000 1.649 321 G HN 0.378 nan 8.290 nan 0.000 0.514 322 L N 2.028 122.873 121.223 -0.631 0.000 2.290 322 L HA 0.521 4.861 4.340 -0.001 0.000 0.284 322 L C -0.223 176.210 176.870 -0.727 0.000 1.078 322 L CA -0.321 53.835 54.840 -1.141 0.000 0.815 322 L CB 0.703 41.710 42.059 -1.755 0.000 1.162 322 L HN 0.128 nan 8.230 nan 0.000 0.435 323 K N 4.938 124.933 120.400 -0.674 0.000 2.318 323 K HA 0.463 4.782 4.320 -0.001 0.000 0.249 323 K C -1.261 174.943 176.600 -0.660 0.000 0.942 323 K CA -0.483 55.512 56.287 -0.487 0.000 0.808 323 K CB 1.932 34.303 32.500 -0.216 0.000 1.189 323 K HN 0.385 nan 8.250 nan 0.000 0.428 324 F N 0.135 119.975 119.950 -0.184 0.000 2.470 324 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 324 F C 0.896 176.665 175.800 -0.052 0.000 1.072 324 F CA -0.359 57.565 58.000 -0.127 0.000 0.989 324 F CB 1.787 40.682 39.000 -0.176 0.000 1.193 324 F HN 0.334 nan 8.300 nan 0.000 0.481 325 S N 0.000 115.810 115.700 0.183 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 325 S CA 0.000 58.291 58.200 0.152 0.000 1.107 325 S CB 0.000 63.270 63.200 0.116 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517