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 1vkn_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXIRAGIIGA TGYTGLELVR LLKNHPEAKI TYLSSRTYAG KKLEEIFPST DATA SEQUENCE LENSILSEFD PEKVSKNCDV LFTALPAGAS YDLVRELKGV KIIDLGADFR DATA SEQUENCE FDDPGVYREW YGKELSGYEN IKRVYGLPEL HREEIKNAQV VGNPGCYPTS DATA SEQUENCE VILALAPALK HNLVDPETIL VDAKSGVSGA GRKEKVDYLF SEVNESLRPY DATA SEQUENCE NVAKHRHVPE XEQELGKISG KKVNVVFTPH LVPXTRGILS TIYVKTDKSL DATA SEQUENCE EEIHEAYLEF YKNEPFVHVL PXGIYPSTKW CYGSNHVFIG XQXEERTNTL DATA SEQUENCE ILXSAIDNLV KGASGQAVQN XNIXFGLDET KGLEFTPIYP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.326 175.328 -0.003 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.770 29.762 0.014 0.000 1.292 3 R N 4.087 124.484 120.500 -0.172 0.000 2.205 3 R HA 0.738 5.075 4.340 -0.006 0.000 0.342 3 R C -0.311 175.952 176.300 -0.062 0.000 1.058 3 R CA -0.397 55.656 56.100 -0.078 0.000 0.904 3 R CB 1.409 31.688 30.300 -0.035 0.000 1.089 3 R HN 0.628 nan 8.270 nan 0.000 0.471 4 A N 2.110 124.924 122.820 -0.010 0.000 2.317 4 A HA 0.735 5.051 4.320 -0.006 0.000 0.327 4 A C -0.044 177.631 177.584 0.153 0.000 1.178 4 A CA -0.607 51.475 52.037 0.075 0.000 0.817 4 A CB 1.611 20.713 19.000 0.170 0.000 1.189 4 A HN 0.733 nan 8.150 nan 0.000 0.489 5 G N 0.325 109.242 108.800 0.194 0.000 2.453 5 G HA2 0.624 4.580 3.960 -0.006 0.000 0.323 5 G HA3 0.624 4.580 3.960 -0.006 0.000 0.323 5 G C -0.994 174.110 174.900 0.341 0.000 1.198 5 G CA -0.554 44.713 45.100 0.277 0.000 0.959 5 G HN 0.662 nan 8.290 nan 0.000 0.482 6 I N 1.883 122.650 120.570 0.329 0.000 2.468 6 I HA 0.254 4.420 4.170 -0.006 0.000 0.285 6 I C -0.870 175.404 176.117 0.262 0.000 1.039 6 I CA -0.766 60.700 61.300 0.277 0.000 1.074 6 I CB 2.059 40.156 38.000 0.162 0.000 1.228 6 I HN 0.105 nan 8.210 nan 0.000 0.436 7 I N 5.183 125.892 120.570 0.232 0.000 2.315 7 I HA 0.394 4.560 4.170 -0.006 0.000 0.291 7 I C 1.052 177.238 176.117 0.115 0.000 1.006 7 I CA -0.566 60.843 61.300 0.180 0.000 1.265 7 I CB 0.429 38.477 38.000 0.080 0.000 1.387 7 I HN 0.883 nan 8.210 nan 0.000 0.475 8 G N 4.835 113.698 108.800 0.106 0.000 2.370 8 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.268 8 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.268 8 G C 0.791 175.738 174.900 0.078 0.000 1.122 8 G CA 0.092 45.242 45.100 0.084 0.000 0.963 8 G HN 0.929 nan 8.290 nan 0.000 0.500 9 A N -0.337 122.535 122.820 0.087 0.000 2.167 9 A HA 0.353 4.670 4.320 -0.006 0.000 0.214 9 A C 2.305 179.916 177.584 0.045 0.000 1.151 9 A CA 2.264 54.337 52.037 0.059 0.000 0.735 9 A CB -0.223 18.813 19.000 0.060 0.000 0.802 9 A HN 1.628 nan 8.150 nan 0.000 0.467 10 T N -3.317 111.293 114.554 0.093 0.000 3.122 10 T HA 0.405 4.751 4.350 -0.006 0.000 0.250 10 T C 0.882 175.602 174.700 0.034 0.000 1.067 10 T CA 0.294 62.470 62.100 0.126 0.000 0.966 10 T CB 0.118 69.159 68.868 0.289 0.000 1.002 10 T HN 0.329 nan 8.240 nan 0.000 0.542 11 G N -0.144 108.641 108.800 -0.025 0.000 2.562 11 G HA2 0.427 4.383 3.960 -0.006 0.000 0.275 11 G HA3 0.427 4.383 3.960 -0.006 0.000 0.275 11 G C 0.114 174.942 174.900 -0.120 0.000 1.196 11 G CA -0.672 44.351 45.100 -0.129 0.000 0.908 11 G HN 0.102 nan 8.290 nan 0.000 0.524 12 Y N 0.096 120.331 120.300 -0.109 0.000 2.224 12 Y HA -0.172 4.374 4.550 -0.006 0.000 0.289 12 Y C 3.282 179.110 175.900 -0.120 0.000 1.146 12 Y CA 1.703 59.714 58.100 -0.148 0.000 1.182 12 Y CB -1.059 37.343 38.460 -0.097 0.000 0.983 12 Y HN 0.586 nan 8.280 nan 0.000 0.524 13 T N -3.339 111.262 114.554 0.079 0.000 2.867 13 T HA -0.054 4.293 4.350 -0.006 0.000 0.268 13 T C 2.363 177.045 174.700 -0.030 0.000 1.057 13 T CA 1.085 63.194 62.100 0.015 0.000 1.136 13 T CB -0.974 67.909 68.868 0.024 0.000 0.874 13 T HN 0.330 nan 8.240 nan 0.000 0.466 14 G N 1.825 110.610 108.800 -0.026 0.000 2.418 14 G HA2 -0.024 3.933 3.960 -0.006 0.000 0.217 14 G HA3 -0.024 3.933 3.960 -0.006 0.000 0.217 14 G C 1.529 176.383 174.900 -0.075 0.000 1.158 14 G CA 0.669 45.744 45.100 -0.043 0.000 0.771 14 G HN 0.517 nan 8.290 nan 0.000 0.545 15 L N -0.084 121.080 121.223 -0.098 0.000 2.046 15 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 15 L C 2.774 179.581 176.870 -0.105 0.000 1.077 15 L CA 1.419 56.180 54.840 -0.132 0.000 0.747 15 L CB -0.378 41.548 42.059 -0.223 0.000 0.896 15 L HN 0.196 nan 8.230 nan 0.000 0.432 16 E N 0.464 120.609 120.200 -0.091 0.000 2.106 16 E HA -0.146 4.201 4.350 -0.006 0.000 0.192 16 E C 2.232 178.767 176.600 -0.108 0.000 0.984 16 E CA 0.847 57.195 56.400 -0.087 0.000 0.806 16 E CB -0.130 29.526 29.700 -0.073 0.000 0.750 16 E HN 0.352 nan 8.360 nan 0.000 0.458 17 L N -0.717 120.414 121.223 -0.153 0.000 2.083 17 L HA -0.175 4.162 4.340 -0.006 0.000 0.209 17 L C 2.279 179.046 176.870 -0.172 0.000 1.083 17 L CA 0.648 55.340 54.840 -0.246 0.000 0.752 17 L CB -0.471 41.342 42.059 -0.409 0.000 0.899 17 L HN 0.071 nan 8.230 nan 0.000 0.433 18 V N -0.058 119.787 119.914 -0.115 0.000 2.287 18 V HA -0.333 3.783 4.120 -0.006 0.000 0.248 18 V C 2.722 178.779 176.094 -0.061 0.000 1.053 18 V CA 2.079 64.336 62.300 -0.072 0.000 1.027 18 V CB -0.645 31.148 31.823 -0.051 0.000 0.646 18 V HN 0.454 nan 8.190 nan 0.000 0.447 19 R N -0.207 120.253 120.500 -0.068 0.000 2.094 19 R HA -0.183 4.153 4.340 -0.006 0.000 0.239 19 R C 2.294 178.560 176.300 -0.056 0.000 1.137 19 R CA 1.963 58.023 56.100 -0.067 0.000 0.943 19 R CB -0.353 29.899 30.300 -0.080 0.000 0.850 19 R HN 0.466 nan 8.270 nan 0.000 0.433 20 L N 0.403 121.602 121.223 -0.040 0.000 2.056 20 L HA -0.180 4.157 4.340 -0.006 0.000 0.207 20 L C 2.465 179.369 176.870 0.057 0.000 1.078 20 L CA 1.141 55.996 54.840 0.025 0.000 0.749 20 L CB -0.391 41.693 42.059 0.040 0.000 0.901 20 L HN 0.270 nan 8.230 nan 0.000 0.433 21 L N -0.515 120.708 121.223 -0.000 0.000 2.109 21 L HA -0.154 4.183 4.340 -0.006 0.000 0.207 21 L C 2.582 179.479 176.870 0.044 0.000 1.086 21 L CA 1.062 55.915 54.840 0.021 0.000 0.760 21 L CB -0.441 41.592 42.059 -0.044 0.000 0.910 21 L HN 0.178 nan 8.230 nan 0.000 0.437 22 K N 0.231 120.640 120.400 0.015 0.000 2.063 22 K HA -0.231 4.086 4.320 -0.006 0.000 0.208 22 K C 1.788 178.407 176.600 0.032 0.000 1.048 22 K CA 1.923 58.219 56.287 0.015 0.000 0.928 22 K CB -0.237 32.259 32.500 -0.006 0.000 0.713 22 K HN 0.194 nan 8.250 nan 0.000 0.442 23 N N 0.188 118.908 118.700 0.033 0.000 2.446 23 N HA -0.115 4.621 4.740 -0.006 0.000 0.179 23 N C 0.124 175.686 175.510 0.087 0.000 1.054 23 N CA 0.183 53.253 53.050 0.033 0.000 0.905 23 N CB 0.146 38.620 38.487 -0.022 0.000 0.973 23 N HN 0.133 nan 8.380 nan 0.000 0.448 24 H N 1.210 120.298 119.070 0.029 0.000 2.929 24 H HA 0.071 4.624 4.556 -0.006 0.000 0.317 24 H C -1.656 173.690 175.328 0.031 0.000 1.031 24 H CA -1.194 54.881 56.048 0.045 0.000 1.466 24 H CB 1.375 31.160 29.762 0.037 0.000 1.482 24 H HN 0.244 nan 8.280 nan 0.000 0.561 25 P HA -0.006 nan 4.420 nan 0.000 0.236 25 P C 0.029 177.443 177.300 0.189 0.000 1.177 25 P CA 0.827 63.998 63.100 0.118 0.000 0.773 25 P CB 0.518 32.236 31.700 0.031 0.000 0.878 26 E N -0.751 119.695 120.200 0.411 0.000 2.734 26 E HA 0.470 4.817 4.350 -0.006 0.000 0.211 26 E C -0.004 176.608 176.600 0.020 0.000 0.991 26 E CA -0.288 56.239 56.400 0.212 0.000 1.065 26 E CB 1.028 30.860 29.700 0.220 0.000 1.047 26 E HN 0.121 nan 8.360 nan 0.000 0.470 27 A N 1.948 124.753 122.820 -0.025 0.000 2.572 27 A HA 0.668 4.985 4.320 -0.006 0.000 0.295 27 A C -1.235 176.312 177.584 -0.062 0.000 1.072 27 A CA -0.878 51.052 52.037 -0.177 0.000 0.691 27 A CB 1.573 20.312 19.000 -0.435 0.000 1.291 27 A HN 0.126 nan 8.150 nan 0.000 0.404 28 K N 0.813 121.177 120.400 -0.059 0.000 2.508 28 K HA 0.744 5.060 4.320 -0.006 0.000 0.260 28 K C -1.472 175.128 176.600 0.000 0.000 0.949 28 K CA -0.715 55.563 56.287 -0.014 0.000 0.834 28 K CB 1.686 34.184 32.500 -0.003 0.000 1.365 28 K HN 0.474 nan 8.250 nan 0.000 0.437 29 I N 2.697 123.279 120.570 0.019 0.000 2.436 29 I HA 0.027 4.193 4.170 -0.006 0.000 0.289 29 I C 0.897 177.047 176.117 0.055 0.000 1.083 29 I CA -0.211 61.116 61.300 0.045 0.000 1.372 29 I CB 1.176 39.198 38.000 0.036 0.000 1.408 29 I HN 0.960 nan 8.210 nan 0.000 0.516 30 T N 2.316 116.922 114.554 0.087 0.000 3.010 30 T HA 0.166 4.512 4.350 -0.006 0.000 0.257 30 T C -0.158 174.660 174.700 0.198 0.000 1.020 30 T CA -0.111 62.053 62.100 0.106 0.000 0.938 30 T CB 0.066 68.986 68.868 0.087 0.000 1.049 30 T HN 0.443 nan 8.240 nan 0.000 0.522 31 Y N 0.376 120.703 120.300 0.046 0.000 2.436 31 Y HA 0.598 5.145 4.550 -0.006 0.000 0.327 31 Y C -2.275 173.674 175.900 0.082 0.000 1.138 31 Y CA -1.497 56.639 58.100 0.061 0.000 1.042 31 Y CB 1.443 39.943 38.460 0.066 0.000 1.302 31 Y HN 0.113 nan 8.280 nan 0.000 0.439 32 L N 5.396 126.450 121.223 -0.283 0.000 2.431 32 L HA 0.778 5.114 4.340 -0.006 0.000 0.266 32 L C -0.807 175.922 176.870 -0.235 0.000 0.978 32 L CA -0.833 53.940 54.840 -0.111 0.000 0.822 32 L CB 2.364 44.390 42.059 -0.054 0.000 1.310 32 L HN 0.691 nan 8.230 nan 0.000 0.409 33 S N 0.925 116.629 115.700 0.006 0.000 2.599 33 S HA 0.867 5.333 4.470 -0.006 0.000 0.287 33 S C -0.856 173.809 174.600 0.110 0.000 1.105 33 S CA -0.699 57.538 58.200 0.061 0.000 0.899 33 S CB 2.252 65.622 63.200 0.284 0.000 1.100 33 S HN 0.581 nan 8.310 nan 0.000 0.482 34 S N 0.170 115.938 115.700 0.114 0.000 2.543 34 S HA 0.444 4.911 4.470 -0.006 0.000 0.273 34 S C 0.304 174.963 174.600 0.099 0.000 1.152 34 S CA -0.756 57.521 58.200 0.129 0.000 0.910 34 S CB 1.853 65.171 63.200 0.197 0.000 1.105 34 S HN 0.923 nan 8.310 nan 0.000 0.465 35 R N 2.076 122.614 120.500 0.065 0.000 2.055 35 R HA -0.001 4.336 4.340 -0.006 0.000 0.226 35 R C 1.543 177.818 176.300 -0.042 0.000 1.135 35 R CA 2.156 58.273 56.100 0.028 0.000 0.959 35 R CB -0.921 29.390 30.300 0.019 0.000 0.854 35 R HN 0.749 nan 8.270 nan 0.000 0.431 36 T N 0.078 114.558 114.554 -0.124 0.000 2.665 36 T HA -0.178 4.169 4.350 -0.006 0.000 0.268 36 T C 0.742 175.165 174.700 -0.462 0.000 1.035 36 T CA 1.582 63.460 62.100 -0.371 0.000 1.151 36 T CB -0.251 68.257 68.868 -0.601 0.000 0.862 36 T HN 0.341 nan 8.240 nan 0.000 0.438 37 Y N 0.824 121.138 120.300 0.023 0.000 2.607 37 Y HA 0.634 5.181 4.550 -0.006 0.000 0.266 37 Y C 1.027 176.935 175.900 0.013 0.000 1.178 37 Y CA -1.383 56.726 58.100 0.015 0.000 1.226 37 Y CB -0.555 37.918 38.460 0.021 0.000 1.144 37 Y HN 0.118 nan 8.280 nan 0.000 0.528 38 A N 0.458 123.337 122.820 0.099 0.000 2.567 38 A HA 0.370 4.686 4.320 -0.006 0.000 0.240 38 A C 1.645 179.263 177.584 0.057 0.000 1.053 38 A CA 1.301 53.379 52.037 0.068 0.000 0.755 38 A CB -0.667 18.361 19.000 0.047 0.000 0.978 38 A HN 1.004 nan 8.150 nan 0.000 0.507 39 G N 1.706 110.531 108.800 0.041 0.000 2.254 39 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.225 39 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.225 39 G C 0.319 175.240 174.900 0.036 0.000 1.003 39 G CA 0.385 45.504 45.100 0.032 0.000 0.622 39 G HN 0.775 nan 8.290 nan 0.000 0.507 40 K N 1.078 121.513 120.400 0.059 0.000 2.098 40 K HA 0.492 4.809 4.320 -0.006 0.000 0.258 40 K C 0.335 176.950 176.600 0.026 0.000 0.973 40 K CA -0.612 55.703 56.287 0.047 0.000 0.898 40 K CB 1.298 33.842 32.500 0.073 0.000 1.057 40 K HN 0.281 nan 8.250 nan 0.000 0.447 41 K N 1.468 121.873 120.400 0.009 0.000 2.326 41 K HA 0.011 4.328 4.320 -0.006 0.000 0.275 41 K C 1.326 177.926 176.600 -0.000 0.000 1.018 41 K CA -0.313 55.975 56.287 0.002 0.000 0.962 41 K CB 0.531 33.031 32.500 -0.001 0.000 0.953 41 K HN 0.298 nan 8.250 nan 0.000 0.475 42 L N 3.969 125.198 121.223 0.011 0.000 2.042 42 L HA -0.225 4.111 4.340 -0.006 0.000 0.210 42 L C 2.063 178.953 176.870 0.032 0.000 1.076 42 L CA 1.927 56.784 54.840 0.029 0.000 0.749 42 L CB -0.563 41.522 42.059 0.042 0.000 0.893 42 L HN 0.799 nan 8.230 nan 0.000 0.432 43 E N -1.251 118.963 120.200 0.022 0.000 2.409 43 E HA -0.227 4.119 4.350 -0.006 0.000 0.198 43 E C 1.540 178.131 176.600 -0.016 0.000 1.024 43 E CA 1.165 57.578 56.400 0.021 0.000 0.861 43 E CB -0.422 29.288 29.700 0.016 0.000 0.788 43 E HN 0.681 nan 8.360 nan 0.000 0.521 44 E N 0.490 120.666 120.200 -0.040 0.000 2.208 44 E HA -0.103 4.243 4.350 -0.006 0.000 0.193 44 E C 1.811 178.317 176.600 -0.156 0.000 0.988 44 E CA 0.633 56.990 56.400 -0.071 0.000 0.828 44 E CB 0.114 29.785 29.700 -0.049 0.000 0.763 44 E HN 0.375 nan 8.360 nan 0.000 0.478 45 I N -0.314 120.118 120.570 -0.230 0.000 2.494 45 I HA -0.018 4.148 4.170 -0.006 0.000 0.250 45 I C 0.513 176.217 176.117 -0.689 0.000 1.112 45 I CA 0.886 61.869 61.300 -0.529 0.000 1.438 45 I CB -0.303 37.272 38.000 -0.708 0.000 1.111 45 I HN -0.067 nan 8.210 nan 0.000 0.431 46 F N 1.560 121.436 119.950 -0.124 0.000 2.691 46 F HA 0.382 4.905 4.527 -0.006 0.000 0.371 46 F C -1.831 173.942 175.800 -0.045 0.000 1.159 46 F CA -1.867 56.093 58.000 -0.067 0.000 1.174 46 F CB 0.851 39.823 39.000 -0.047 0.000 1.419 46 F HN -0.170 nan 8.300 nan 0.000 0.514 47 P HA -0.171 nan 4.420 nan 0.000 0.221 47 P C 1.692 179.029 177.300 0.061 0.000 1.145 47 P CA 1.418 64.547 63.100 0.047 0.000 0.795 47 P CB 0.162 31.870 31.700 0.014 0.000 0.775 48 S N -1.212 114.545 115.700 0.095 0.000 2.442 48 S HA -0.147 4.319 4.470 -0.006 0.000 0.236 48 S C 1.842 176.466 174.600 0.040 0.000 1.007 48 S CA 1.732 59.970 58.200 0.063 0.000 0.965 48 S CB -1.941 61.302 63.200 0.072 0.000 0.773 48 S HN 0.303 nan 8.310 nan 0.000 0.504 49 T N 0.380 114.968 114.554 0.056 0.000 2.951 49 T HA 0.164 4.511 4.350 -0.006 0.000 0.268 49 T C 1.103 175.810 174.700 0.012 0.000 1.073 49 T CA 0.720 62.834 62.100 0.023 0.000 1.134 49 T CB -1.057 67.834 68.868 0.037 0.000 0.884 49 T HN 0.534 nan 8.240 nan 0.000 0.479 50 L N 0.229 121.463 121.223 0.019 0.000 3.737 50 L HA -0.160 4.177 4.340 -0.006 0.000 0.418 50 L C -0.024 176.850 176.870 0.007 0.000 1.216 50 L CA 0.336 55.182 54.840 0.010 0.000 0.915 50 L CB -1.738 40.322 42.059 0.002 0.000 1.834 50 L HN 0.386 nan 8.230 nan 0.000 0.943 51 E N 1.309 121.516 120.200 0.012 0.000 2.114 51 E HA 0.261 4.608 4.350 -0.006 0.000 0.266 51 E C 0.900 177.505 176.600 0.008 0.000 0.896 51 E CA -0.505 55.900 56.400 0.008 0.000 0.750 51 E CB 0.788 30.493 29.700 0.009 0.000 1.121 51 E HN 0.289 nan 8.360 nan 0.000 0.413 52 N N 2.113 120.815 118.700 0.004 0.000 2.398 52 N HA 0.009 4.745 4.740 -0.006 0.000 0.188 52 N C -0.390 175.120 175.510 -0.000 0.000 1.122 52 N CA -0.187 52.864 53.050 0.002 0.000 0.866 52 N CB 0.151 38.639 38.487 0.002 0.000 0.970 52 N HN 0.118 nan 8.380 nan 0.000 0.462 53 S N 1.367 117.066 115.700 -0.002 0.000 2.552 53 S HA 0.095 4.561 4.470 -0.006 0.000 0.289 53 S C 0.523 175.114 174.600 -0.014 0.000 1.304 53 S CA -0.365 57.829 58.200 -0.009 0.000 1.063 53 S CB 0.385 63.577 63.200 -0.013 0.000 0.848 53 S HN 0.180 nan 8.310 nan 0.000 0.499 54 I N 3.434 123.991 120.570 -0.022 0.000 2.588 54 I HA 0.093 4.260 4.170 -0.006 0.000 0.283 54 I C 0.367 176.456 176.117 -0.046 0.000 1.119 54 I CA -0.129 61.157 61.300 -0.023 0.000 1.419 54 I CB -0.118 37.870 38.000 -0.020 0.000 1.394 54 I HN 0.504 nan 8.210 nan 0.000 0.562 55 L N 5.835 127.046 121.223 -0.021 0.000 2.410 55 L HA 0.112 4.449 4.340 -0.006 0.000 0.273 55 L C 0.788 177.623 176.870 -0.057 0.000 1.144 55 L CA 0.173 54.996 54.840 -0.029 0.000 0.863 55 L CB 0.253 42.340 42.059 0.047 0.000 1.140 55 L HN 0.599 nan 8.230 nan 0.000 0.463 56 S N 1.937 117.547 115.700 -0.151 0.000 2.632 56 S HA 0.176 4.643 4.470 -0.006 0.000 0.271 56 S C -0.131 174.466 174.600 -0.005 0.000 1.260 56 S CA -0.700 57.413 58.200 -0.145 0.000 1.010 56 S CB 1.360 64.318 63.200 -0.403 0.000 0.965 56 S HN 0.567 nan 8.310 nan 0.000 0.534 57 E N 1.518 121.747 120.200 0.048 0.000 2.194 57 E HA 0.158 4.505 4.350 -0.006 0.000 0.284 57 E C -0.773 175.943 176.600 0.193 0.000 1.035 57 E CA -0.520 55.948 56.400 0.113 0.000 0.836 57 E CB 0.347 30.095 29.700 0.079 0.000 1.070 57 E HN 0.479 nan 8.360 nan 0.000 0.401 58 F N 4.813 124.851 119.950 0.146 0.000 2.604 58 F HA -0.056 4.468 4.527 -0.005 0.000 0.393 58 F C -0.181 175.714 175.800 0.158 0.000 1.043 58 F CA 0.726 58.857 58.000 0.219 0.000 1.227 58 F CB 0.464 39.561 39.000 0.162 0.000 1.016 58 F HN 0.384 nan 8.300 nan 0.000 0.556 59 D N 8.846 128.805 120.400 -0.736 0.000 2.602 59 D HA 0.255 4.891 4.640 -0.006 0.000 0.245 59 D C -2.123 173.632 176.300 -0.909 0.000 1.325 59 D CA -2.010 51.600 54.000 -0.651 0.000 0.952 59 D CB 2.106 42.774 40.800 -0.220 0.000 1.317 59 D HN 0.214 nan 8.370 nan 0.000 0.577 60 P HA -0.119 nan 4.420 nan 0.000 0.218 60 P C 0.953 178.080 177.300 -0.290 0.000 1.149 60 P CA 0.951 63.747 63.100 -0.508 0.000 0.817 60 P CB 0.714 32.315 31.700 -0.164 0.000 0.785 61 E N 0.428 120.493 120.200 -0.225 0.000 2.106 61 E HA -0.156 4.191 4.350 -0.006 0.000 0.192 61 E C 2.079 178.586 176.600 -0.156 0.000 0.984 61 E CA 1.097 57.409 56.400 -0.147 0.000 0.806 61 E CB -0.222 29.417 29.700 -0.101 0.000 0.750 61 E HN 0.353 nan 8.360 nan 0.000 0.458 62 K N 0.436 120.723 120.400 -0.188 0.000 2.057 62 K HA -0.112 4.205 4.320 -0.006 0.000 0.207 62 K C 2.186 178.621 176.600 -0.275 0.000 1.049 62 K CA 0.978 57.176 56.287 -0.148 0.000 0.931 62 K CB -0.076 32.407 32.500 -0.029 0.000 0.714 62 K HN -0.047 nan 8.250 nan 0.000 0.440 63 V N 1.083 120.703 119.914 -0.490 0.000 2.295 63 V HA -0.267 3.850 4.120 -0.006 0.000 0.246 63 V C 2.089 178.041 176.094 -0.237 0.000 1.049 63 V CA 1.987 63.974 62.300 -0.522 0.000 1.024 63 V CB -0.397 31.142 31.823 -0.473 0.000 0.648 63 V HN 0.275 nan 8.190 nan 0.000 0.447 64 S N -0.694 114.902 115.700 -0.174 0.000 2.382 64 S HA -0.249 4.218 4.470 -0.006 0.000 0.228 64 S C 1.992 176.544 174.600 -0.080 0.000 1.027 64 S CA 1.840 59.978 58.200 -0.103 0.000 0.991 64 S CB -0.286 62.863 63.200 -0.084 0.000 0.823 64 S HN 0.634 nan 8.310 nan 0.000 0.469 65 K N 1.015 121.364 120.400 -0.084 0.000 2.167 65 K HA 0.079 4.395 4.320 -0.006 0.000 0.203 65 K C 1.129 177.708 176.600 -0.036 0.000 1.052 65 K CA 0.877 57.134 56.287 -0.051 0.000 0.956 65 K CB 0.050 32.524 32.500 -0.043 0.000 0.735 65 K HN 0.195 nan 8.250 nan 0.000 0.451 66 N N -0.529 118.143 118.700 -0.048 0.000 2.220 66 N HA 0.077 4.813 4.740 -0.006 0.000 0.195 66 N C -0.717 174.790 175.510 -0.005 0.000 1.123 66 N CA 0.086 53.132 53.050 -0.007 0.000 0.874 66 N CB 0.820 39.334 38.487 0.045 0.000 0.995 66 N HN 0.087 nan 8.380 nan 0.000 0.498 67 C N 0.193 119.472 119.300 -0.035 0.000 2.626 67 C HA 0.369 4.825 4.460 -0.006 0.000 0.310 67 C C 1.020 176.000 174.990 -0.017 0.000 1.191 67 C CA -0.951 58.052 59.018 -0.024 0.000 1.517 67 C CB 2.511 30.228 27.740 -0.038 0.000 2.102 67 C HN 0.267 nan 8.230 nan 0.000 0.479 68 D N 0.196 120.592 120.400 -0.006 0.000 2.301 68 D HA 0.098 4.734 4.640 -0.006 0.000 0.206 68 D C 0.263 176.634 176.300 0.119 0.000 0.979 68 D CA 1.088 55.127 54.000 0.066 0.000 0.874 68 D CB 0.784 41.624 40.800 0.067 0.000 0.968 68 D HN 0.350 nan 8.370 nan 0.000 0.510 69 V N 0.696 120.612 119.914 0.004 0.000 3.012 69 V HA 0.504 4.620 4.120 -0.006 0.000 0.307 69 V C -2.114 173.887 176.094 -0.155 0.000 1.166 69 V CA -0.883 61.377 62.300 -0.066 0.000 0.974 69 V CB 2.779 34.548 31.823 -0.090 0.000 1.040 69 V HN -0.081 nan 8.190 nan 0.000 0.428 70 L N 5.762 126.846 121.223 -0.231 0.000 2.409 70 L HA 0.731 5.067 4.340 -0.006 0.000 0.272 70 L C -1.495 175.241 176.870 -0.224 0.000 0.980 70 L CA -0.013 54.748 54.840 -0.131 0.000 0.826 70 L CB 1.818 43.851 42.059 -0.043 0.000 1.268 70 L HN 0.580 nan 8.230 nan 0.000 0.407 71 F N 2.299 122.273 119.950 0.041 0.000 2.408 71 F HA 0.617 5.140 4.527 -0.006 0.000 0.344 71 F C 0.610 176.438 175.800 0.047 0.000 1.112 71 F CA -0.425 57.596 58.000 0.036 0.000 1.096 71 F CB 1.898 40.917 39.000 0.031 0.000 1.129 71 F HN 0.513 nan 8.300 nan 0.000 0.486 72 T N 0.350 115.022 114.554 0.197 0.000 2.786 72 T HA 0.791 5.137 4.350 -0.006 0.000 0.283 72 T C -0.544 174.237 174.700 0.135 0.000 0.992 72 T CA -0.858 61.323 62.100 0.135 0.000 0.954 72 T CB 1.516 70.440 68.868 0.092 0.000 0.934 72 T HN 0.784 nan 8.240 nan 0.000 0.440 73 A N 4.745 127.629 122.820 0.107 0.000 2.586 73 A HA 0.738 5.055 4.320 -0.006 0.000 0.320 73 A C -0.593 177.030 177.584 0.066 0.000 1.281 73 A CA -0.697 51.392 52.037 0.088 0.000 0.775 73 A CB 0.085 19.129 19.000 0.075 0.000 1.122 73 A HN 0.902 nan 8.150 nan 0.000 0.470 74 L N 1.304 122.567 121.223 0.067 0.000 2.409 74 L HA 0.545 4.882 4.340 -0.006 0.000 0.255 74 L C -2.354 174.555 176.870 0.064 0.000 1.027 74 L CA -2.303 52.567 54.840 0.049 0.000 0.834 74 L CB 2.275 44.350 42.059 0.027 0.000 1.426 74 L HN 0.379 nan 8.230 nan 0.000 0.411 75 P HA 0.128 nan 4.420 nan 0.000 0.267 75 P C -0.677 176.680 177.300 0.095 0.000 1.200 75 P CA -0.305 62.838 63.100 0.072 0.000 0.772 75 P CB 0.455 32.188 31.700 0.055 0.000 0.855 76 A N 2.189 125.088 122.820 0.131 0.000 2.584 76 A HA 0.357 4.674 4.320 -0.006 0.000 0.239 76 A C 1.630 179.303 177.584 0.149 0.000 1.043 76 A CA 0.874 53.011 52.037 0.167 0.000 0.756 76 A CB -1.276 17.883 19.000 0.263 0.000 0.963 76 A HN 0.942 nan 8.150 nan 0.000 0.511 77 G N 1.126 110.011 108.800 0.142 0.000 2.320 77 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.242 77 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.242 77 G C 1.402 176.357 174.900 0.091 0.000 1.033 77 G CA 1.233 46.398 45.100 0.108 0.000 0.620 77 G HN 2.026 nan 8.290 nan 0.000 0.517 78 A N 0.440 123.305 122.820 0.074 0.000 1.902 78 A HA 0.242 4.558 4.320 -0.006 0.000 0.217 78 A C 2.582 180.187 177.584 0.036 0.000 1.181 78 A CA 2.854 54.918 52.037 0.044 0.000 0.623 78 A CB -0.785 18.227 19.000 0.020 0.000 0.818 78 A HN 1.447 nan 8.150 nan 0.000 0.443 79 S N -1.960 113.779 115.700 0.065 0.000 2.368 79 S HA -0.205 4.262 4.470 -0.006 0.000 0.225 79 S C 1.880 176.582 174.600 0.171 0.000 1.030 79 S CA 1.595 59.861 58.200 0.110 0.000 0.999 79 S CB -0.575 62.741 63.200 0.193 0.000 0.844 79 S HN 0.615 nan 8.310 nan 0.000 0.459 80 Y N 2.376 122.656 120.300 -0.033 0.000 2.114 80 Y HA -0.177 4.369 4.550 -0.005 0.000 0.282 80 Y C 2.062 177.992 175.900 0.049 0.000 1.165 80 Y CA 2.337 60.393 58.100 -0.074 0.000 1.148 80 Y CB -0.569 37.706 38.460 -0.309 0.000 0.972 80 Y HN 0.325 nan 8.280 nan 0.000 0.504 81 D N -0.145 120.301 120.400 0.077 0.000 2.097 81 D HA -0.148 4.488 4.640 -0.006 0.000 0.197 81 D C 2.146 178.445 176.300 -0.001 0.000 0.984 81 D CA 1.727 55.746 54.000 0.031 0.000 0.826 81 D CB -0.624 40.219 40.800 0.072 0.000 0.973 81 D HN 0.483 nan 8.370 nan 0.000 0.460 82 L N -0.509 120.710 121.223 -0.007 0.000 2.217 82 L HA 0.009 4.346 4.340 -0.006 0.000 0.211 82 L C 1.970 178.859 176.870 0.032 0.000 1.107 82 L CA 1.090 55.923 54.840 -0.013 0.000 0.783 82 L CB -0.940 40.975 42.059 -0.241 0.000 0.919 82 L HN -0.171 nan 8.230 nan 0.000 0.442 83 V N 0.385 120.303 119.914 0.007 0.000 2.515 83 V HA -0.167 3.949 4.120 -0.006 0.000 0.250 83 V C 2.874 178.943 176.094 -0.041 0.000 1.058 83 V CA 1.639 63.937 62.300 -0.004 0.000 1.064 83 V CB -0.687 31.154 31.823 0.029 0.000 0.675 83 V HN 0.514 nan 8.190 nan 0.000 0.461 84 R N 0.371 120.825 120.500 -0.077 0.000 2.133 84 R HA -0.219 4.118 4.340 -0.006 0.000 0.247 84 R C 2.251 178.533 176.300 -0.029 0.000 1.151 84 R CA 1.927 57.981 56.100 -0.077 0.000 0.971 84 R CB -0.507 29.743 30.300 -0.083 0.000 0.866 84 R HN 0.720 nan 8.270 nan 0.000 0.447 85 E N 1.215 121.420 120.200 0.009 0.000 2.481 85 E HA 0.090 4.437 4.350 -0.006 0.000 0.195 85 E C 0.935 177.538 176.600 0.006 0.000 1.047 85 E CA 0.422 56.834 56.400 0.020 0.000 0.867 85 E CB -0.164 29.572 29.700 0.059 0.000 0.858 85 E HN 0.223 nan 8.360 nan 0.000 0.513 86 L N 0.488 121.712 121.223 0.002 0.000 2.399 86 L HA 0.413 4.750 4.340 -0.006 0.000 0.266 86 L C 0.200 177.046 176.870 -0.039 0.000 1.114 86 L CA -0.492 54.339 54.840 -0.015 0.000 0.804 86 L CB 1.574 43.627 42.059 -0.009 0.000 1.146 86 L HN 0.062 nan 8.230 nan 0.000 0.451 87 K N 0.945 121.317 120.400 -0.046 0.000 2.426 87 K HA 0.421 4.738 4.320 -0.006 0.000 0.254 87 K C 0.266 176.836 176.600 -0.050 0.000 0.936 87 K CA -0.385 55.874 56.287 -0.048 0.000 0.801 87 K CB 1.873 34.348 32.500 -0.042 0.000 1.139 87 K HN 0.821 nan 8.250 nan 0.000 0.424 88 G N 1.135 109.903 108.800 -0.053 0.000 2.221 88 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.265 88 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.265 88 G C -0.266 174.607 174.900 -0.045 0.000 1.041 88 G CA 0.015 45.086 45.100 -0.050 0.000 0.807 88 G HN 0.349 nan 8.290 nan 0.000 0.502 89 V N -0.050 119.829 119.914 -0.059 0.000 2.487 89 V HA 0.427 4.543 4.120 -0.006 0.000 0.298 89 V C 0.553 176.594 176.094 -0.087 0.000 1.028 89 V CA -1.136 61.132 62.300 -0.054 0.000 0.860 89 V CB 1.806 33.593 31.823 -0.060 0.000 0.991 89 V HN 0.343 nan 8.190 nan 0.000 0.427 90 K N 4.424 124.779 120.400 -0.076 0.000 2.326 90 K HA 0.489 4.805 4.320 -0.006 0.000 0.275 90 K C -0.778 175.720 176.600 -0.171 0.000 1.018 90 K CA -0.314 55.891 56.287 -0.136 0.000 0.962 90 K CB 0.743 33.159 32.500 -0.139 0.000 0.953 90 K HN 0.409 nan 8.250 nan 0.000 0.475 91 I N 4.317 124.749 120.570 -0.231 0.000 2.406 91 I HA 0.327 4.493 4.170 -0.006 0.000 0.290 91 I C -0.197 175.756 176.117 -0.273 0.000 0.999 91 I CA -0.547 60.596 61.300 -0.261 0.000 1.124 91 I CB 1.322 39.127 38.000 -0.325 0.000 1.289 91 I HN 0.514 nan 8.210 nan 0.000 0.441 92 I N 4.741 125.155 120.570 -0.261 0.000 2.437 92 I HA 0.199 4.365 4.170 -0.006 0.000 0.279 92 I C -0.525 175.589 176.117 -0.005 0.000 1.028 92 I CA -0.452 60.752 61.300 -0.160 0.000 1.142 92 I CB 1.610 39.474 38.000 -0.227 0.000 1.266 92 I HN 0.445 nan 8.210 nan 0.000 0.461 93 D N 5.475 125.904 120.400 0.049 0.000 2.232 93 D HA 0.303 4.940 4.640 -0.006 0.000 0.242 93 D C 0.428 176.822 176.300 0.156 0.000 1.093 93 D CA -0.292 53.805 54.000 0.161 0.000 0.845 93 D CB 1.715 42.722 40.800 0.346 0.000 1.124 93 D HN 0.299 nan 8.370 nan 0.000 0.467 94 L N 2.958 124.272 121.223 0.153 0.000 2.446 94 L HA 0.313 4.650 4.340 -0.006 0.000 0.219 94 L C 1.642 178.585 176.870 0.121 0.000 1.116 94 L CA 0.538 55.451 54.840 0.122 0.000 0.844 94 L CB -0.315 41.812 42.059 0.114 0.000 0.970 94 L HN 0.530 nan 8.230 nan 0.000 0.457 95 G N -1.634 107.249 108.800 0.139 0.000 2.494 95 G HA2 0.369 4.326 3.960 -0.006 0.000 0.270 95 G HA3 0.369 4.326 3.960 -0.006 0.000 0.270 95 G C 0.664 175.646 174.900 0.137 0.000 1.423 95 G CA 0.172 45.358 45.100 0.143 0.000 1.055 95 G HN 0.191 nan 8.290 nan 0.000 0.536 96 A N -1.344 121.535 122.820 0.098 0.000 2.308 96 A HA 0.239 4.555 4.320 -0.006 0.000 0.217 96 A C 1.583 179.225 177.584 0.098 0.000 1.216 96 A CA 0.833 52.921 52.037 0.084 0.000 0.864 96 A CB -0.039 18.850 19.000 -0.185 0.000 0.902 96 A HN 0.408 nan 8.150 nan 0.000 0.499 97 D N -0.244 120.115 120.400 -0.068 0.000 2.182 97 D HA -0.122 4.514 4.640 -0.006 0.000 0.201 97 D C 0.406 176.317 176.300 -0.649 0.000 0.986 97 D CA 1.501 55.163 54.000 -0.563 0.000 0.847 97 D CB -0.197 40.236 40.800 -0.611 0.000 0.942 97 D HN 0.559 nan 8.370 nan 0.000 0.467 98 F N -0.826 119.197 119.950 0.122 0.000 2.724 98 F HA 0.351 4.875 4.527 -0.005 0.000 0.310 98 F C 1.720 177.645 175.800 0.209 0.000 1.107 98 F CA -0.455 57.671 58.000 0.211 0.000 1.218 98 F CB 0.336 39.400 39.000 0.107 0.000 1.042 98 F HN -0.251 nan 8.300 nan 0.000 0.540 99 R N -0.286 120.404 120.500 0.316 0.000 2.119 99 R HA 0.049 4.385 4.340 -0.006 0.000 0.222 99 R C -0.095 176.257 176.300 0.087 0.000 1.088 99 R CA 0.770 56.994 56.100 0.207 0.000 0.984 99 R CB -0.033 30.271 30.300 0.007 0.000 0.884 99 R HN 0.083 nan 8.270 nan 0.000 0.447 100 F N 1.139 121.229 119.950 0.233 0.000 2.404 100 F HA 0.073 4.596 4.527 -0.005 0.000 0.345 100 F C 1.272 177.199 175.800 0.211 0.000 1.110 100 F CA -0.490 57.604 58.000 0.157 0.000 1.130 100 F CB 1.008 40.076 39.000 0.114 0.000 1.129 100 F HN -0.177 nan 8.300 nan 0.000 0.500 101 D N 0.213 120.783 120.400 0.283 0.000 2.117 101 D HA -0.147 4.490 4.640 -0.006 0.000 0.198 101 D C 0.389 176.857 176.300 0.280 0.000 0.982 101 D CA 1.492 55.637 54.000 0.242 0.000 0.828 101 D CB -0.072 40.797 40.800 0.115 0.000 0.967 101 D HN 0.392 nan 8.370 nan 0.000 0.464 102 D N -0.011 120.523 120.400 0.223 0.000 2.392 102 D HA 0.099 4.735 4.640 -0.006 0.000 0.228 102 D C -1.777 174.524 176.300 0.002 0.000 1.074 102 D CA -2.247 51.826 54.000 0.121 0.000 0.838 102 D CB 1.930 42.793 40.800 0.104 0.000 1.067 102 D HN -0.092 nan 8.370 nan 0.000 0.511 103 P HA -0.026 nan 4.420 nan 0.000 0.225 103 P C 1.285 178.460 177.300 -0.208 0.000 1.148 103 P CA 0.489 63.316 63.100 -0.456 0.000 0.779 103 P CB 0.287 31.579 31.700 -0.680 0.000 0.780 104 G N 0.386 109.124 108.800 -0.103 0.000 2.422 104 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.218 104 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.218 104 G C 1.625 176.498 174.900 -0.044 0.000 1.140 104 G CA 0.452 45.518 45.100 -0.058 0.000 0.775 104 G HN 0.181 nan 8.290 nan 0.000 0.545 105 V N -0.186 119.702 119.914 -0.043 0.000 2.323 105 V HA -0.147 3.969 4.120 -0.006 0.000 0.244 105 V C 2.230 178.196 176.094 -0.215 0.000 1.041 105 V CA 1.576 63.855 62.300 -0.034 0.000 1.025 105 V CB -0.741 31.082 31.823 -0.000 0.000 0.656 105 V HN 0.472 nan 8.190 nan 0.000 0.451 106 Y N 1.434 121.370 120.300 -0.606 0.000 2.114 106 Y HA -0.315 4.232 4.550 -0.005 0.000 0.282 106 Y C 2.806 178.608 175.900 -0.163 0.000 1.165 106 Y CA 2.450 60.201 58.100 -0.581 0.000 1.148 106 Y CB -0.255 37.895 38.460 -0.518 0.000 0.972 106 Y HN 0.071 nan 8.280 nan 0.000 0.504 107 R N 0.460 120.959 120.500 -0.002 0.000 2.073 107 R HA -0.222 4.114 4.340 -0.006 0.000 0.234 107 R C 2.422 178.651 176.300 -0.118 0.000 1.134 107 R CA 1.866 57.948 56.100 -0.030 0.000 0.952 107 R CB -0.477 29.807 30.300 -0.027 0.000 0.850 107 R HN 0.596 nan 8.270 nan 0.000 0.433 108 E N -0.658 119.469 120.200 -0.122 0.000 2.085 108 E HA -0.227 4.120 4.350 -0.006 0.000 0.194 108 E C 1.351 177.726 176.600 -0.374 0.000 0.994 108 E CA 1.718 57.974 56.400 -0.240 0.000 0.801 108 E CB -0.126 29.429 29.700 -0.241 0.000 0.743 108 E HN 0.482 nan 8.360 nan 0.000 0.453 109 W N -1.538 119.583 121.300 -0.299 0.000 2.704 109 W HA 0.101 4.759 4.660 -0.004 0.000 0.266 109 W C 1.206 177.375 176.519 -0.584 0.000 1.266 109 W CA 0.045 57.155 57.345 -0.392 0.000 1.377 109 W CB 0.159 29.392 29.460 -0.378 0.000 1.082 109 W HN 0.132 nan 8.180 nan 0.000 0.608 110 Y N -0.582 119.494 120.300 -0.375 0.000 2.430 110 Y HA 0.356 4.904 4.550 -0.005 0.000 0.248 110 Y C 1.845 177.563 175.900 -0.302 0.000 1.108 110 Y CA 0.299 58.121 58.100 -0.462 0.000 1.264 110 Y CB 0.353 38.186 38.460 -1.044 0.000 1.172 110 Y HN -0.075 nan 8.280 nan 0.000 0.520 111 G N 1.479 110.200 108.800 -0.132 0.000 2.225 111 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.264 111 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.264 111 G C -0.043 174.854 174.900 -0.005 0.000 1.060 111 G CA 0.494 45.550 45.100 -0.073 0.000 0.833 111 G HN 0.298 nan 8.290 nan 0.000 0.498 112 K N -0.154 120.276 120.400 0.050 0.000 2.525 112 K HA 0.447 4.763 4.320 -0.006 0.000 0.254 112 K C -0.593 176.047 176.600 0.067 0.000 0.934 112 K CA -0.811 55.529 56.287 0.088 0.000 0.802 112 K CB 1.579 34.174 32.500 0.158 0.000 1.295 112 K HN 0.171 nan 8.250 nan 0.000 0.433 113 E N 4.370 124.563 120.200 -0.010 0.000 2.338 113 E HA 0.136 4.483 4.350 -0.006 0.000 0.272 113 E C -0.702 175.788 176.600 -0.183 0.000 1.029 113 E CA -0.369 55.989 56.400 -0.070 0.000 0.872 113 E CB 0.684 30.361 29.700 -0.038 0.000 1.015 113 E HN 0.456 nan 8.360 nan 0.000 0.417 114 L N 4.933 125.950 121.223 -0.343 0.000 2.475 114 L HA 0.181 4.518 4.340 -0.006 0.000 0.253 114 L C 0.191 176.981 176.870 -0.134 0.000 1.137 114 L CA -0.643 53.831 54.840 -0.611 0.000 1.058 114 L CB 0.238 41.642 42.059 -1.091 0.000 1.382 114 L HN 0.440 nan 8.230 nan 0.000 0.416 115 S N 0.104 115.841 115.700 0.063 0.000 2.549 115 S HA 0.375 4.841 4.470 -0.006 0.000 0.286 115 S C 1.294 176.049 174.600 0.258 0.000 1.314 115 S CA 0.162 58.447 58.200 0.141 0.000 1.062 115 S CB 1.312 64.586 63.200 0.123 0.000 0.865 115 S HN 0.891 nan 8.310 nan 0.000 0.498 116 G N 1.412 110.332 108.800 0.200 0.000 2.148 116 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.254 116 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.254 116 G C 0.271 175.329 174.900 0.264 0.000 0.981 116 G CA 0.453 45.670 45.100 0.195 0.000 0.670 116 G HN 0.885 nan 8.290 nan 0.000 0.528 117 Y N 1.851 122.248 120.300 0.161 0.000 2.207 117 Y HA -0.177 4.370 4.550 -0.005 0.000 0.287 117 Y C 2.795 178.765 175.900 0.116 0.000 1.156 117 Y CA 2.366 60.567 58.100 0.168 0.000 1.182 117 Y CB 0.100 38.602 38.460 0.070 0.000 0.979 117 Y HN 0.593 nan 8.280 nan 0.000 0.521 118 E N -0.604 119.715 120.200 0.198 0.000 2.267 118 E HA -0.257 4.089 4.350 -0.006 0.000 0.197 118 E C 1.103 177.721 176.600 0.031 0.000 0.998 118 E CA 1.757 58.216 56.400 0.099 0.000 0.830 118 E CB -0.879 28.878 29.700 0.095 0.000 0.751 118 E HN 0.570 nan 8.360 nan 0.000 0.491 119 N N 0.133 118.853 118.700 0.034 0.000 2.412 119 N HA 0.175 4.911 4.740 -0.006 0.000 0.184 119 N C -0.036 175.449 175.510 -0.041 0.000 1.101 119 N CA 0.096 53.146 53.050 -0.000 0.000 0.881 119 N CB 0.315 38.810 38.487 0.014 0.000 0.969 119 N HN 0.172 nan 8.380 nan 0.000 0.459 120 I N 1.023 121.546 120.570 -0.077 0.000 2.312 120 I HA 0.226 4.393 4.170 -0.006 0.000 0.290 120 I C 0.487 176.501 176.117 -0.172 0.000 1.008 120 I CA -0.725 60.498 61.300 -0.128 0.000 1.226 120 I CB 1.255 39.189 38.000 -0.109 0.000 1.371 120 I HN -0.010 nan 8.210 nan 0.000 0.468 121 K N 6.624 126.935 120.400 -0.148 0.000 2.111 121 K HA 0.304 4.621 4.320 -0.006 0.000 0.249 121 K C -0.003 176.497 176.600 -0.166 0.000 1.157 121 K CA -0.562 55.641 56.287 -0.138 0.000 1.048 121 K CB -0.553 31.878 32.500 -0.115 0.000 1.498 121 K HN 0.651 nan 8.250 nan 0.000 0.344 122 R N -0.953 119.445 120.500 -0.169 0.000 2.720 122 R HA 0.833 5.170 4.340 -0.006 0.000 0.272 122 R C -0.648 175.605 176.300 -0.079 0.000 0.991 122 R CA -1.217 54.799 56.100 -0.140 0.000 1.010 122 R CB 1.104 31.349 30.300 -0.093 0.000 1.141 122 R HN 0.266 nan 8.270 nan 0.000 0.494 123 V N 1.303 121.186 119.914 -0.053 0.000 2.932 123 V HA 0.372 4.489 4.120 -0.006 0.000 0.307 123 V C -1.631 174.474 176.094 0.018 0.000 1.147 123 V CA -1.085 61.188 62.300 -0.045 0.000 0.951 123 V CB 1.955 33.736 31.823 -0.070 0.000 1.031 123 V HN 0.746 nan 8.190 nan 0.000 0.426 124 Y N 4.416 124.637 120.300 -0.132 0.000 2.537 124 Y HA 0.467 5.013 4.550 -0.006 0.000 0.339 124 Y C 1.156 177.072 175.900 0.027 0.000 1.066 124 Y CA 0.575 58.636 58.100 -0.064 0.000 1.357 124 Y CB 1.150 39.553 38.460 -0.095 0.000 1.175 124 Y HN 0.762 nan 8.280 nan 0.000 0.525 125 G N 7.267 115.895 108.800 -0.286 0.000 3.284 125 G HA2 0.207 4.163 3.960 -0.006 0.000 0.251 125 G HA3 0.207 4.163 3.960 -0.006 0.000 0.251 125 G C -0.786 174.016 174.900 -0.163 0.000 0.913 125 G CA -0.336 44.661 45.100 -0.170 0.000 1.947 125 G HN 0.523 nan 8.290 nan 0.000 0.635 126 L N 1.380 122.596 121.223 -0.011 0.000 2.313 126 L HA 0.463 4.800 4.340 -0.006 0.000 0.273 126 L C -1.626 175.277 176.870 0.057 0.000 1.028 126 L CA -2.440 52.418 54.840 0.029 0.000 0.871 126 L CB 2.049 44.197 42.059 0.147 0.000 1.242 126 L HN -0.048 nan 8.230 nan 0.000 0.434 127 P HA -0.138 nan 4.420 nan 0.000 0.215 127 P C 0.784 178.101 177.300 0.028 0.000 1.153 127 P CA 1.157 64.283 63.100 0.043 0.000 0.853 127 P CB 0.428 32.156 31.700 0.047 0.000 0.788 128 E N -1.416 118.811 120.200 0.044 0.000 2.333 128 E HA -0.115 4.232 4.350 -0.006 0.000 0.198 128 E C 1.415 178.014 176.600 -0.002 0.000 1.007 128 E CA 0.877 57.313 56.400 0.061 0.000 0.845 128 E CB -0.590 29.222 29.700 0.186 0.000 0.766 128 E HN 0.200 nan 8.360 nan 0.000 0.507 129 L N -1.084 120.078 121.223 -0.102 0.000 2.500 129 L HA 0.104 4.440 4.340 -0.006 0.000 0.219 129 L C 1.006 177.635 176.870 -0.402 0.000 1.057 129 L CA 0.857 55.504 54.840 -0.322 0.000 0.854 129 L CB 0.278 41.997 42.059 -0.568 0.000 1.078 129 L HN 0.152 nan 8.230 nan 0.000 0.480 130 H N -0.905 118.196 119.070 0.052 0.000 2.767 130 H HA 0.251 4.804 4.556 -0.006 0.000 0.260 130 H C 1.527 176.863 175.328 0.013 0.000 1.172 130 H CA -0.013 56.057 56.048 0.037 0.000 1.048 130 H CB 0.335 30.135 29.762 0.064 0.000 1.697 130 H HN 0.258 nan 8.280 nan 0.000 0.606 131 R N 0.705 121.253 120.500 0.080 0.000 2.127 131 R HA -0.096 4.240 4.340 -0.006 0.000 0.238 131 R C 1.057 177.376 176.300 0.033 0.000 1.134 131 R CA 1.259 57.388 56.100 0.048 0.000 0.975 131 R CB 0.038 30.352 30.300 0.024 0.000 0.865 131 R HN -0.023 nan 8.270 nan 0.000 0.447 132 E N 1.373 121.592 120.200 0.031 0.000 2.110 132 E HA -0.153 4.194 4.350 -0.006 0.000 0.193 132 E C 1.820 178.427 176.600 0.011 0.000 0.988 132 E CA 1.351 57.759 56.400 0.014 0.000 0.804 132 E CB -0.062 29.643 29.700 0.009 0.000 0.745 132 E HN 0.612 nan 8.360 nan 0.000 0.458 133 E N 0.074 120.292 120.200 0.032 0.000 2.158 133 E HA -0.028 4.319 4.350 -0.006 0.000 0.191 133 E C 2.212 178.803 176.600 -0.016 0.000 0.982 133 E CA 0.262 56.665 56.400 0.004 0.000 0.823 133 E CB -0.014 29.689 29.700 0.005 0.000 0.766 133 E HN 0.225 nan 8.360 nan 0.000 0.468 134 I N 1.360 121.933 120.570 0.006 0.000 2.315 134 I HA -0.266 3.901 4.170 -0.006 0.000 0.248 134 I C 2.182 178.270 176.117 -0.048 0.000 1.117 134 I CA 1.069 62.358 61.300 -0.018 0.000 1.404 134 I CB -0.131 37.876 38.000 0.011 0.000 1.071 134 I HN -0.017 nan 8.210 nan 0.000 0.419 135 K N 0.806 121.184 120.400 -0.036 0.000 2.127 135 K HA -0.227 4.090 4.320 -0.006 0.000 0.208 135 K C 1.170 177.715 176.600 -0.092 0.000 1.047 135 K CA 2.074 58.327 56.287 -0.056 0.000 0.927 135 K CB -0.286 32.191 32.500 -0.038 0.000 0.716 135 K HN 0.451 nan 8.250 nan 0.000 0.450 136 N N -0.752 117.897 118.700 -0.084 0.000 2.205 136 N HA 0.133 4.869 4.740 -0.006 0.000 0.201 136 N C -0.634 174.806 175.510 -0.117 0.000 1.128 136 N CA -0.329 52.662 53.050 -0.099 0.000 0.867 136 N CB 0.964 39.407 38.487 -0.074 0.000 0.996 136 N HN 0.088 nan 8.380 nan 0.000 0.503 137 A N 0.355 123.103 122.820 -0.121 0.000 2.386 137 A HA 0.157 4.474 4.320 -0.006 0.000 0.248 137 A C 0.940 178.420 177.584 -0.174 0.000 1.082 137 A CA -0.019 51.936 52.037 -0.136 0.000 0.789 137 A CB 0.612 19.537 19.000 -0.124 0.000 1.025 137 A HN 0.089 nan 8.150 nan 0.000 0.490 138 Q N -0.186 119.504 119.800 -0.182 0.000 2.396 138 Q HA 0.198 4.534 4.340 -0.006 0.000 0.220 138 Q C -0.454 175.397 176.000 -0.249 0.000 0.900 138 Q CA 0.850 56.530 55.803 -0.205 0.000 0.925 138 Q CB 0.766 29.394 28.738 -0.183 0.000 1.065 138 Q HN 0.506 nan 8.270 nan 0.000 0.535 139 V N 1.033 120.777 119.914 -0.282 0.000 2.577 139 V HA 0.389 4.505 4.120 -0.006 0.000 0.303 139 V C -0.560 175.359 176.094 -0.292 0.000 1.042 139 V CA -0.727 61.336 62.300 -0.395 0.000 0.872 139 V CB 2.293 33.726 31.823 -0.650 0.000 0.998 139 V HN -0.247 nan 8.190 nan 0.000 0.423 140 V N 3.322 123.090 119.914 -0.243 0.000 2.417 140 V HA 0.648 4.765 4.120 -0.006 0.000 0.291 140 V C 0.763 176.817 176.094 -0.067 0.000 1.024 140 V CA -0.352 61.870 62.300 -0.131 0.000 0.861 140 V CB 1.954 33.716 31.823 -0.102 0.000 0.985 140 V HN 0.976 nan 8.190 nan 0.000 0.436 141 G N 3.022 111.837 108.800 0.024 0.000 2.391 141 G HA2 0.236 4.192 3.960 -0.006 0.000 0.305 141 G HA3 0.236 4.192 3.960 -0.006 0.000 0.305 141 G C -0.120 174.746 174.900 -0.056 0.000 1.072 141 G CA -0.323 44.845 45.100 0.112 0.000 1.016 141 G HN 0.677 nan 8.290 nan 0.000 0.418 142 N N 3.020 121.697 118.700 -0.039 0.000 2.475 142 N HA 0.278 5.014 4.740 -0.006 0.000 0.267 142 N C -2.192 173.198 175.510 -0.200 0.000 1.169 142 N CA -1.201 51.777 53.050 -0.120 0.000 0.947 142 N CB 0.976 39.454 38.487 -0.014 0.000 1.061 142 N HN 0.165 nan 8.380 nan 0.000 0.466 143 P HA 0.075 nan 4.420 nan 0.000 0.268 143 P C 0.073 177.279 177.300 -0.156 0.000 1.208 143 P CA -0.127 62.734 63.100 -0.399 0.000 0.777 143 P CB 0.437 31.854 31.700 -0.470 0.000 0.875 144 G N 0.637 109.349 108.800 -0.146 0.000 2.664 144 G HA2 0.071 4.027 3.960 -0.006 0.000 0.242 144 G HA3 0.071 4.027 3.960 -0.006 0.000 0.242 144 G C 1.373 176.176 174.900 -0.160 0.000 1.225 144 G CA -0.222 44.735 45.100 -0.238 0.000 0.849 144 G HN 0.743 nan 8.290 nan 0.000 0.581 145 C N -0.946 118.319 119.300 -0.059 0.000 2.476 145 C HA 0.048 4.505 4.460 -0.006 0.000 0.278 145 C C 2.212 177.197 174.990 -0.009 0.000 1.274 145 C CA 0.676 59.666 59.018 -0.046 0.000 1.713 145 C CB -1.444 26.252 27.740 -0.073 0.000 2.039 145 C HN 0.632 nan 8.230 nan 0.000 0.484 146 Y N 2.724 123.095 120.300 0.119 0.000 2.128 146 Y HA 0.021 4.568 4.550 -0.006 0.000 0.284 146 Y C 0.199 176.079 175.900 -0.034 0.000 1.154 146 Y CA 2.026 60.191 58.100 0.109 0.000 1.149 146 Y CB -2.222 36.381 38.460 0.239 0.000 0.976 146 Y HN 0.252 nan 8.280 nan 0.000 0.505 147 P HA -0.151 nan 4.420 nan 0.000 0.215 147 P C 1.609 178.933 177.300 0.040 0.000 1.153 147 P CA 2.513 65.599 63.100 -0.024 0.000 0.853 147 P CB -0.120 31.543 31.700 -0.062 0.000 0.788 148 T N -0.437 114.136 114.554 0.030 0.000 2.652 148 T HA -0.192 4.154 4.350 -0.006 0.000 0.267 148 T C 2.032 176.763 174.700 0.052 0.000 1.039 148 T CA 2.220 64.339 62.100 0.033 0.000 1.153 148 T CB -1.088 67.773 68.868 -0.012 0.000 0.863 148 T HN 0.279 nan 8.240 nan 0.000 0.428 149 S N 1.113 116.856 115.700 0.071 0.000 2.359 149 S HA -0.108 4.359 4.470 -0.006 0.000 0.224 149 S C 2.184 176.842 174.600 0.097 0.000 1.035 149 S CA 1.345 59.602 58.200 0.094 0.000 1.018 149 S CB -0.931 62.351 63.200 0.136 0.000 0.876 149 S HN 0.294 nan 8.310 nan 0.000 0.448 150 V N 1.970 121.941 119.914 0.094 0.000 2.307 150 V HA -0.048 4.069 4.120 -0.006 0.000 0.245 150 V C 2.509 178.635 176.094 0.054 0.000 1.045 150 V CA 1.816 64.157 62.300 0.068 0.000 1.024 150 V CB -0.695 31.145 31.823 0.030 0.000 0.651 150 V HN 0.499 nan 8.190 nan 0.000 0.449 151 I N -0.483 120.116 120.570 0.048 0.000 2.252 151 I HA -0.214 3.952 4.170 -0.006 0.000 0.245 151 I C 2.280 178.438 176.117 0.069 0.000 1.102 151 I CA 1.415 62.740 61.300 0.042 0.000 1.385 151 I CB -0.286 37.748 38.000 0.057 0.000 1.064 151 I HN 0.239 nan 8.210 nan 0.000 0.414 152 L N 0.539 121.820 121.223 0.097 0.000 2.093 152 L HA -0.171 4.165 4.340 -0.006 0.000 0.208 152 L C 2.834 179.815 176.870 0.184 0.000 1.085 152 L CA 1.152 56.081 54.840 0.148 0.000 0.755 152 L CB -0.689 41.416 42.059 0.075 0.000 0.904 152 L HN 0.243 nan 8.230 nan 0.000 0.435 153 A N -0.270 122.639 122.820 0.149 0.000 1.972 153 A HA -0.121 4.195 4.320 -0.006 0.000 0.219 153 A C 2.134 179.869 177.584 0.252 0.000 1.169 153 A CA 1.454 53.609 52.037 0.196 0.000 0.635 153 A CB -0.319 18.751 19.000 0.116 0.000 0.810 153 A HN 0.423 nan 8.150 nan 0.000 0.446 154 L N -1.958 119.340 121.223 0.126 0.000 2.638 154 L HA 0.191 4.527 4.340 -0.006 0.000 0.232 154 L C 2.681 179.500 176.870 -0.085 0.000 1.099 154 L CA 0.522 55.405 54.840 0.073 0.000 0.883 154 L CB -0.045 42.034 42.059 0.033 0.000 1.136 154 L HN 0.360 nan 8.230 nan 0.000 0.492 155 A N 1.452 124.150 122.820 -0.204 0.000 1.883 155 A HA -0.106 4.211 4.320 -0.006 0.000 0.217 155 A C -0.324 176.798 177.584 -0.770 0.000 1.186 155 A CA 1.669 53.460 52.037 -0.410 0.000 0.624 155 A CB -1.620 17.168 19.000 -0.355 0.000 0.822 155 A HN 0.235 nan 8.150 nan 0.000 0.444 156 P HA -0.059 nan 4.420 nan 0.000 0.217 156 P C 1.701 178.716 177.300 -0.475 0.000 1.150 156 P CA 1.777 64.132 63.100 -1.242 0.000 0.832 156 P CB -0.117 30.543 31.700 -1.734 0.000 0.787 157 A N -0.411 122.246 122.820 -0.272 0.000 1.877 157 A HA -0.156 4.161 4.320 -0.006 0.000 0.216 157 A C 2.206 179.769 177.584 -0.035 0.000 1.186 157 A CA 1.506 53.556 52.037 0.021 0.000 0.620 157 A CB -1.622 17.471 19.000 0.155 0.000 0.822 157 A HN 0.112 nan 8.150 nan 0.000 0.443 158 L N -1.000 120.161 121.223 -0.104 0.000 2.095 158 L HA -0.104 4.232 4.340 -0.006 0.000 0.204 158 L C 2.584 179.373 176.870 -0.135 0.000 1.080 158 L CA 1.535 56.322 54.840 -0.088 0.000 0.759 158 L CB -0.466 41.544 42.059 -0.081 0.000 0.914 158 L HN 0.436 nan 8.230 nan 0.000 0.439 159 K N -0.303 119.949 120.400 -0.248 0.000 2.074 159 K HA -0.203 4.114 4.320 -0.006 0.000 0.209 159 K C 1.439 177.803 176.600 -0.394 0.000 1.048 159 K CA 1.374 57.449 56.287 -0.354 0.000 0.926 159 K CB 0.035 32.228 32.500 -0.512 0.000 0.713 159 K HN 0.404 nan 8.250 nan 0.000 0.444 160 H N 0.538 119.574 119.070 -0.057 0.000 2.505 160 H HA 0.140 4.692 4.556 -0.006 0.000 0.289 160 H C -0.329 174.993 175.328 -0.010 0.000 1.052 160 H CA -0.113 55.920 56.048 -0.026 0.000 1.156 160 H CB 0.106 29.851 29.762 -0.028 0.000 1.507 160 H HN 0.260 nan 8.280 nan 0.000 0.548 161 N N 1.351 120.082 118.700 0.051 0.000 2.698 161 N HA -0.198 4.538 4.740 -0.006 0.000 0.258 161 N C 0.688 176.234 175.510 0.061 0.000 0.978 161 N CA 0.323 53.398 53.050 0.042 0.000 0.777 161 N CB -1.317 37.191 38.487 0.034 0.000 0.907 161 N HN 0.475 nan 8.380 nan 0.000 0.543 162 L N -1.137 120.130 121.223 0.074 0.000 2.607 162 L HA 0.154 4.490 4.340 -0.006 0.000 0.228 162 L C 1.047 177.958 176.870 0.068 0.000 1.123 162 L CA 0.065 54.953 54.840 0.080 0.000 0.890 162 L CB 0.263 42.388 42.059 0.110 0.000 1.103 162 L HN 0.241 nan 8.230 nan 0.000 0.468 163 V N -5.677 114.271 119.914 0.057 0.000 3.182 163 V HA 0.514 4.630 4.120 -0.006 0.000 0.308 163 V C -1.369 174.748 176.094 0.039 0.000 1.240 163 V CA -1.016 61.315 62.300 0.051 0.000 1.063 163 V CB 2.441 34.298 31.823 0.057 0.000 1.076 163 V HN -0.152 nan 8.190 nan 0.000 0.446 164 D N 2.046 122.468 120.400 0.037 0.000 2.411 164 D HA 0.518 5.155 4.640 -0.006 0.000 0.225 164 D C -1.918 174.400 176.300 0.031 0.000 1.156 164 D CA -2.063 51.955 54.000 0.031 0.000 0.874 164 D CB 1.763 42.582 40.800 0.031 0.000 1.034 164 D HN 0.495 nan 8.370 nan 0.000 0.502 165 P HA 0.074 nan 4.420 nan 0.000 0.255 165 P C 0.947 178.260 177.300 0.021 0.000 1.248 165 P CA 0.100 63.213 63.100 0.021 0.000 0.807 165 P CB 0.503 32.210 31.700 0.011 0.000 1.150 166 E N 0.394 120.608 120.200 0.023 0.000 2.051 166 E HA -0.065 4.282 4.350 -0.006 0.000 0.192 166 E C -0.174 176.442 176.600 0.026 0.000 0.991 166 E CA 1.043 57.457 56.400 0.022 0.000 0.799 166 E CB 0.034 29.747 29.700 0.021 0.000 0.748 166 E HN 0.078 nan 8.360 nan 0.000 0.449 167 T N 0.871 115.444 114.554 0.031 0.000 2.812 167 T HA 0.526 4.872 4.350 -0.006 0.000 0.282 167 T C -0.395 174.334 174.700 0.048 0.000 0.990 167 T CA -0.513 61.609 62.100 0.037 0.000 0.960 167 T CB 1.389 70.277 68.868 0.034 0.000 0.948 167 T HN 0.047 nan 8.240 nan 0.000 0.438 168 I N 3.456 124.059 120.570 0.055 0.000 2.465 168 I HA 0.397 4.563 4.170 -0.006 0.000 0.291 168 I C -1.115 175.061 176.117 0.097 0.000 1.014 168 I CA -1.076 60.267 61.300 0.072 0.000 1.093 168 I CB 1.901 39.933 38.000 0.053 0.000 1.267 168 I HN 0.266 nan 8.210 nan 0.000 0.431 169 L N 7.213 128.521 121.223 0.142 0.000 2.282 169 L HA 0.491 4.827 4.340 -0.006 0.000 0.288 169 L C -0.350 176.659 176.870 0.232 0.000 1.033 169 L CA -0.416 54.534 54.840 0.184 0.000 0.807 169 L CB 1.641 43.823 42.059 0.204 0.000 1.209 169 L HN 0.242 nan 8.230 nan 0.000 0.423 170 V N 3.072 123.114 119.914 0.213 0.000 2.409 170 V HA 0.352 4.468 4.120 -0.006 0.000 0.290 170 V C -0.612 175.585 176.094 0.171 0.000 1.017 170 V CA -0.781 61.654 62.300 0.224 0.000 0.841 170 V CB 1.636 33.642 31.823 0.305 0.000 1.003 170 V HN 0.642 nan 8.190 nan 0.000 0.426 171 D N 4.340 124.835 120.400 0.158 0.000 2.427 171 D HA 0.629 5.265 4.640 -0.006 0.000 0.226 171 D C -0.369 175.981 176.300 0.084 0.000 1.076 171 D CA -0.031 54.034 54.000 0.109 0.000 0.849 171 D CB 1.986 42.904 40.800 0.197 0.000 1.052 171 D HN 0.658 nan 8.370 nan 0.000 0.515 172 A N 3.592 126.417 122.820 0.008 0.000 2.350 172 A HA 0.674 4.990 4.320 -0.006 0.000 0.324 172 A C -0.765 176.947 177.584 0.213 0.000 1.118 172 A CA -0.766 51.330 52.037 0.098 0.000 0.783 172 A CB 1.183 20.202 19.000 0.033 0.000 1.236 172 A HN 0.417 nan 8.150 nan 0.000 0.457 173 K N 0.908 121.474 120.400 0.277 0.000 2.463 173 K HA 0.602 4.919 4.320 -0.006 0.000 0.255 173 K C -0.714 176.061 176.600 0.291 0.000 0.942 173 K CA -0.112 56.331 56.287 0.260 0.000 0.814 173 K CB 1.971 34.545 32.500 0.123 0.000 1.122 173 K HN 0.545 nan 8.250 nan 0.000 0.425 174 S N 1.384 117.281 115.700 0.328 0.000 2.526 174 S HA 0.708 5.174 4.470 -0.006 0.000 0.293 174 S C 0.030 174.729 174.600 0.165 0.000 1.092 174 S CA -0.679 57.655 58.200 0.223 0.000 0.980 174 S CB 0.977 64.303 63.200 0.211 0.000 1.048 174 S HN 0.724 nan 8.310 nan 0.000 0.483 175 G N 1.865 110.725 108.800 0.100 0.000 2.699 175 G HA2 0.274 4.230 3.960 -0.006 0.000 0.246 175 G HA3 0.274 4.230 3.960 -0.006 0.000 0.246 175 G C 1.122 176.078 174.900 0.093 0.000 1.219 175 G CA -0.284 44.866 45.100 0.083 0.000 0.866 175 G HN 0.730 nan 8.290 nan 0.000 0.572 176 V N 1.091 121.063 119.914 0.096 0.000 2.407 176 V HA -0.217 3.899 4.120 -0.006 0.000 0.248 176 V C 3.173 179.345 176.094 0.129 0.000 1.055 176 V CA 2.512 64.892 62.300 0.134 0.000 1.049 176 V CB -0.661 31.254 31.823 0.154 0.000 0.662 176 V HN 0.915 nan 8.190 nan 0.000 0.455 177 S N 1.002 116.757 115.700 0.091 0.000 2.442 177 S HA -0.101 4.366 4.470 -0.006 0.000 0.236 177 S C 1.949 176.598 174.600 0.083 0.000 1.007 177 S CA 1.328 59.589 58.200 0.102 0.000 0.965 177 S CB -0.660 62.546 63.200 0.011 0.000 0.773 177 S HN 0.574 nan 8.310 nan 0.000 0.504 178 G N 0.796 109.630 108.800 0.057 0.000 2.511 178 G HA2 0.279 4.235 3.960 -0.006 0.000 0.217 178 G HA3 0.279 4.235 3.960 -0.006 0.000 0.217 178 G C 1.438 176.392 174.900 0.090 0.000 1.133 178 G CA 0.330 45.443 45.100 0.022 0.000 0.792 178 G HN 0.746 nan 8.290 nan 0.000 0.539 179 A N -0.212 122.681 122.820 0.121 0.000 2.209 179 A HA 0.492 4.808 4.320 -0.006 0.000 0.212 179 A C 1.658 179.269 177.584 0.045 0.000 1.158 179 A CA 1.466 53.578 52.037 0.125 0.000 0.742 179 A CB -0.598 18.425 19.000 0.039 0.000 0.790 179 A HN 1.722 nan 8.150 nan 0.000 0.472 180 G N -1.692 107.132 108.800 0.039 0.000 2.660 180 G HA2 -0.039 3.918 3.960 -0.006 0.000 0.215 180 G HA3 -0.039 3.918 3.960 -0.006 0.000 0.215 180 G C -0.092 174.770 174.900 -0.063 0.000 1.345 180 G CA -0.142 44.973 45.100 0.025 0.000 0.877 180 G HN 1.056 nan 8.290 nan 0.000 0.549 181 R N 0.653 121.116 120.500 -0.062 0.000 2.413 181 R HA 0.510 4.846 4.340 -0.006 0.000 0.333 181 R C -0.045 176.153 176.300 -0.170 0.000 1.074 181 R CA 1.036 57.070 56.100 -0.110 0.000 0.982 181 R CB -0.944 29.312 30.300 -0.073 0.000 0.981 181 R HN 0.648 nan 8.270 nan 0.000 0.452 182 K N 1.751 121.992 120.400 -0.265 0.000 2.652 182 K HA 0.227 4.544 4.320 -0.006 0.000 0.249 182 K C -0.381 176.072 176.600 -0.245 0.000 0.986 182 K CA -0.411 55.626 56.287 -0.418 0.000 0.867 182 K CB 2.196 34.037 32.500 -1.099 0.000 1.201 182 K HN 0.423 nan 8.250 nan 0.000 0.450 183 E N 1.292 121.445 120.200 -0.078 0.000 2.660 183 E HA 0.105 4.452 4.350 -0.006 0.000 0.216 183 E C -0.377 176.273 176.600 0.083 0.000 0.986 183 E CA -0.176 56.240 56.400 0.026 0.000 1.037 183 E CB 0.528 30.236 29.700 0.013 0.000 1.041 183 E HN 0.382 nan 8.360 nan 0.000 0.480 184 K N 0.405 120.879 120.400 0.124 0.000 2.098 184 K HA 0.273 4.589 4.320 -0.006 0.000 0.244 184 K C 1.835 178.542 176.600 0.179 0.000 1.014 184 K CA 0.322 56.694 56.287 0.142 0.000 0.917 184 K CB 1.137 33.719 32.500 0.136 0.000 1.072 184 K HN 0.053 nan 8.250 nan 0.000 0.477 185 V N -1.588 118.391 119.914 0.108 0.000 2.363 185 V HA -0.311 3.806 4.120 -0.006 0.000 0.254 185 V C 1.080 177.196 176.094 0.037 0.000 1.074 185 V CA 2.040 64.382 62.300 0.070 0.000 1.069 185 V CB -0.537 31.308 31.823 0.038 0.000 0.659 185 V HN 0.639 nan 8.190 nan 0.000 0.455 186 D N -0.893 119.509 120.400 0.003 0.000 2.350 186 D HA -0.055 4.582 4.640 -0.006 0.000 0.216 186 D C 1.359 177.406 176.300 -0.423 0.000 0.968 186 D CA 1.239 55.111 54.000 -0.212 0.000 0.894 186 D CB -0.240 40.371 40.800 -0.316 0.000 0.909 186 D HN 0.740 nan 8.370 nan 0.000 0.520 187 Y N -0.161 120.142 120.300 0.005 0.000 2.584 187 Y HA 0.279 4.825 4.550 -0.007 0.000 0.254 187 Y C 0.712 176.641 175.900 0.048 0.000 1.177 187 Y CA -0.407 57.702 58.100 0.015 0.000 1.216 187 Y CB 0.229 38.702 38.460 0.021 0.000 1.172 187 Y HN -0.202 nan 8.280 nan 0.000 0.529 188 L N -0.287 121.010 121.223 0.122 0.000 2.439 188 L HA -0.006 4.331 4.340 -0.006 0.000 0.269 188 L C 1.498 178.440 176.870 0.120 0.000 1.179 188 L CA -0.110 54.811 54.840 0.135 0.000 0.828 188 L CB 0.455 42.574 42.059 0.099 0.000 1.106 188 L HN 0.197 nan 8.230 nan 0.000 0.467 189 F N 1.351 121.335 119.950 0.057 0.000 2.095 189 F HA -0.267 4.256 4.527 -0.006 0.000 0.298 189 F C 2.430 178.245 175.800 0.025 0.000 1.104 189 F CA 2.061 60.088 58.000 0.046 0.000 1.232 189 F CB 0.121 39.149 39.000 0.047 0.000 0.987 189 F HN 0.519 nan 8.300 nan 0.000 0.475 190 S N -0.021 115.781 115.700 0.169 0.000 2.447 190 S HA -0.141 4.326 4.470 -0.006 0.000 0.233 190 S C 1.771 176.342 174.600 -0.047 0.000 1.006 190 S CA 1.105 59.351 58.200 0.076 0.000 0.957 190 S CB -0.296 62.979 63.200 0.125 0.000 0.773 190 S HN 0.465 nan 8.310 nan 0.000 0.507 191 E N 0.548 120.709 120.200 -0.064 0.000 2.086 191 E HA 0.040 4.386 4.350 -0.006 0.000 0.190 191 E C 2.111 178.623 176.600 -0.147 0.000 0.975 191 E CA 0.723 57.066 56.400 -0.094 0.000 0.813 191 E CB -0.214 29.431 29.700 -0.093 0.000 0.768 191 E HN 0.347 nan 8.360 nan 0.000 0.457 192 V N 1.437 121.234 119.914 -0.195 0.000 2.725 192 V HA -0.041 4.076 4.120 -0.006 0.000 0.247 192 V C 1.009 176.952 176.094 -0.252 0.000 1.058 192 V CA 0.139 62.316 62.300 -0.205 0.000 1.080 192 V CB -0.466 31.251 31.823 -0.176 0.000 0.713 192 V HN 0.151 nan 8.190 nan 0.000 0.465 193 N N 1.438 119.879 118.700 -0.432 0.000 2.412 193 N HA -0.072 4.664 4.740 -0.006 0.000 0.254 193 N C 0.524 175.892 175.510 -0.236 0.000 1.232 193 N CA 0.579 53.331 53.050 -0.495 0.000 0.880 193 N CB 0.058 37.979 38.487 -0.944 0.000 1.076 193 N HN 0.245 nan 8.380 nan 0.000 0.458 194 E N -0.633 119.476 120.200 -0.152 0.000 2.791 194 E HA -0.222 4.125 4.350 -0.006 0.000 0.271 194 E C -1.128 175.433 176.600 -0.064 0.000 1.044 194 E CA 0.702 57.054 56.400 -0.079 0.000 0.814 194 E CB -1.754 27.913 29.700 -0.056 0.000 1.400 194 E HN 0.435 nan 8.360 nan 0.000 0.423 195 S N -0.425 115.231 115.700 -0.072 0.000 2.540 195 S HA 0.739 5.206 4.470 -0.006 0.000 0.275 195 S C -1.127 173.453 174.600 -0.033 0.000 1.123 195 S CA -0.776 57.393 58.200 -0.051 0.000 0.907 195 S CB 1.673 64.834 63.200 -0.065 0.000 1.081 195 S HN 0.252 nan 8.310 nan 0.000 0.476 196 L N 4.931 126.149 121.223 -0.008 0.000 2.362 196 L HA 0.849 5.185 4.340 -0.006 0.000 0.271 196 L C -0.827 176.073 176.870 0.050 0.000 1.002 196 L CA -0.527 54.329 54.840 0.026 0.000 0.818 196 L CB 1.280 43.354 42.059 0.024 0.000 1.298 196 L HN 0.862 nan 8.230 nan 0.000 0.420 197 R N 3.244 123.803 120.500 0.098 0.000 2.626 197 R HA 0.666 5.003 4.340 -0.006 0.000 0.274 197 R C -3.093 173.326 176.300 0.198 0.000 1.031 197 R CA -1.928 54.242 56.100 0.116 0.000 0.898 197 R CB 1.409 31.738 30.300 0.048 0.000 1.222 197 R HN 0.254 nan 8.270 nan 0.000 0.455 198 P HA 0.140 nan 4.420 nan 0.000 0.274 198 P C -1.560 175.755 177.300 0.025 0.000 1.231 198 P CA -0.147 62.884 63.100 -0.116 0.000 0.790 198 P CB 0.210 31.820 31.700 -0.151 0.000 0.951 199 Y N -1.543 118.645 120.300 -0.188 0.000 2.609 199 Y HA 0.497 5.043 4.550 -0.007 0.000 0.336 199 Y C -0.214 175.649 175.900 -0.062 0.000 1.129 199 Y CA -1.516 56.539 58.100 -0.074 0.000 1.040 199 Y CB 0.259 38.723 38.460 0.006 0.000 1.310 199 Y HN 0.211 nan 8.280 nan 0.000 0.460 200 N N -0.154 118.564 118.700 0.030 0.000 2.708 200 N HA -0.152 4.584 4.740 -0.006 0.000 0.251 200 N C -0.911 174.536 175.510 -0.104 0.000 1.017 200 N CA 0.835 53.889 53.050 0.006 0.000 0.742 200 N CB -1.297 37.266 38.487 0.127 0.000 0.943 200 N HN 0.579 nan 8.380 nan 0.000 0.539 201 V N -0.378 119.448 119.914 -0.146 0.000 2.540 201 V HA 0.264 4.380 4.120 -0.006 0.000 0.297 201 V C 1.687 177.742 176.094 -0.065 0.000 1.024 201 V CA 0.739 62.928 62.300 -0.185 0.000 1.105 201 V CB 0.536 32.267 31.823 -0.152 0.000 0.938 201 V HN 0.692 nan 8.190 nan 0.000 0.482 202 A N 3.442 126.238 122.820 -0.040 0.000 4.414 202 A HA -0.225 4.091 4.320 -0.006 0.000 0.259 202 A C 0.930 178.604 177.584 0.149 0.000 0.774 202 A CA 1.790 53.865 52.037 0.063 0.000 1.184 202 A CB -1.760 17.262 19.000 0.037 0.000 1.070 202 A HN 1.500 nan 8.150 nan 0.000 0.747 203 K N -0.103 120.391 120.400 0.156 0.000 2.540 203 K HA 0.672 4.989 4.320 -0.006 0.000 0.218 203 K C -0.810 175.960 176.600 0.282 0.000 1.017 203 K CA 0.002 56.442 56.287 0.255 0.000 1.029 203 K CB 0.676 33.270 32.500 0.156 0.000 1.348 203 K HN 0.944 nan 8.250 nan 0.000 0.508 204 H N 1.318 120.513 119.070 0.207 0.000 2.679 204 H HA 0.426 4.979 4.556 -0.006 0.000 0.360 204 H C 0.422 175.762 175.328 0.020 0.000 1.105 204 H CA -0.851 55.277 56.048 0.134 0.000 1.196 204 H CB 2.033 31.905 29.762 0.183 0.000 1.636 204 H HN 0.530 nan 8.280 nan 0.000 0.531 205 R N 1.622 122.071 120.500 -0.084 0.000 2.249 205 R HA -0.106 4.231 4.340 -0.006 0.000 0.230 205 R C 1.214 177.584 176.300 0.117 0.000 1.121 205 R CA 1.127 57.167 56.100 -0.099 0.000 0.997 205 R CB -0.008 30.128 30.300 -0.273 0.000 0.867 205 R HN 0.687 nan 8.270 nan 0.000 0.465 206 H N -0.751 118.494 119.070 0.291 0.000 2.495 206 H HA -0.027 4.525 4.556 -0.005 0.000 0.287 206 H C 2.020 177.213 175.328 -0.224 0.000 1.033 206 H CA 0.505 56.605 56.048 0.087 0.000 1.307 206 H CB 0.368 30.185 29.762 0.091 0.000 1.401 206 H HN -0.019 nan 8.280 nan 0.000 0.555 207 V N 2.116 121.912 119.914 -0.197 0.000 2.233 207 V HA -0.207 3.910 4.120 -0.006 0.000 0.247 207 V C -0.376 175.542 176.094 -0.293 0.000 1.050 207 V CA 1.909 64.031 62.300 -0.297 0.000 1.010 207 V CB -1.340 30.371 31.823 -0.187 0.000 0.637 207 V HN 0.451 nan 8.190 nan 0.000 0.444 208 P HA -0.164 nan 4.420 nan 0.000 0.218 208 P C 0.855 178.123 177.300 -0.052 0.000 1.148 208 P CA 1.235 64.174 63.100 -0.270 0.000 0.822 208 P CB 0.080 31.427 31.700 -0.590 0.000 0.784 212 Q N 1.535 121.270 119.800 -0.107 0.000 2.030 212 Q HA -0.205 4.131 4.340 -0.006 0.000 0.204 212 Q C 1.543 177.459 176.000 -0.139 0.000 0.986 212 Q CA 1.766 57.503 55.803 -0.110 0.000 0.843 212 Q CB 0.198 28.833 28.738 -0.171 0.000 0.904 212 Q HN 0.094 nan 8.270 nan 0.000 0.420 213 E N 0.342 120.415 120.200 -0.211 0.000 2.112 213 E HA -0.081 4.266 4.350 -0.006 0.000 0.190 213 E C 2.219 178.770 176.600 -0.082 0.000 0.979 213 E CA 0.626 56.926 56.400 -0.166 0.000 0.814 213 E CB -0.077 29.475 29.700 -0.246 0.000 0.762 213 E HN 0.447 nan 8.360 nan 0.000 0.460 214 L N 0.224 121.400 121.223 -0.080 0.000 2.056 214 L HA -0.063 4.274 4.340 -0.006 0.000 0.207 214 L C 2.516 179.362 176.870 -0.040 0.000 1.078 214 L CA 1.310 56.118 54.840 -0.053 0.000 0.749 214 L CB -0.752 41.279 42.059 -0.047 0.000 0.901 214 L HN 0.175 nan 8.230 nan 0.000 0.433 215 G N -0.163 108.615 108.800 -0.037 0.000 2.422 215 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.218 215 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.218 215 G C 1.685 176.575 174.900 -0.017 0.000 1.146 215 G CA 0.402 45.489 45.100 -0.021 0.000 0.769 215 G HN 0.254 nan 8.290 nan 0.000 0.547 216 K N -0.124 120.265 120.400 -0.019 0.000 2.063 216 K HA -0.034 4.283 4.320 -0.006 0.000 0.208 216 K C 2.438 179.035 176.600 -0.005 0.000 1.048 216 K CA 1.095 57.381 56.287 -0.002 0.000 0.928 216 K CB -0.250 32.260 32.500 0.016 0.000 0.713 216 K HN 0.366 nan 8.250 nan 0.000 0.442 217 I N 0.822 121.380 120.570 -0.021 0.000 2.202 217 I HA -0.262 3.904 4.170 -0.006 0.000 0.242 217 I C 2.603 178.691 176.117 -0.048 0.000 1.091 217 I CA 1.430 62.705 61.300 -0.042 0.000 1.368 217 I CB -0.365 37.596 38.000 -0.066 0.000 1.058 217 I HN 0.185 nan 8.210 nan 0.000 0.410 218 S N 0.399 116.076 115.700 -0.039 0.000 2.436 218 S HA 0.055 4.521 4.470 -0.006 0.000 0.228 218 S C 1.824 176.413 174.600 -0.018 0.000 1.014 218 S CA 0.669 58.850 58.200 -0.031 0.000 0.950 218 S CB 0.008 63.195 63.200 -0.021 0.000 0.784 218 S HN 0.633 nan 8.310 nan 0.000 0.504 219 G N 0.564 109.356 108.800 -0.012 0.000 2.143 219 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.249 219 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.249 219 G C -0.120 174.781 174.900 0.001 0.000 0.981 219 G CA 0.420 45.517 45.100 -0.004 0.000 0.665 219 G HN 0.683 nan 8.290 nan 0.000 0.528 220 K N -0.790 119.610 120.400 -0.000 0.000 2.477 220 K HA 0.570 4.887 4.320 -0.006 0.000 0.255 220 K C -0.301 176.302 176.600 0.005 0.000 0.952 220 K CA -1.171 55.118 56.287 0.005 0.000 0.826 220 K CB 1.684 34.188 32.500 0.005 0.000 1.331 220 K HN 0.047 nan 8.250 nan 0.000 0.437 221 K N 1.313 121.719 120.400 0.010 0.000 2.447 221 K HA 0.127 4.443 4.320 -0.006 0.000 0.281 221 K C -1.086 175.521 176.600 0.011 0.000 1.031 221 K CA 0.031 56.325 56.287 0.013 0.000 1.019 221 K CB 0.502 33.013 32.500 0.019 0.000 0.918 221 K HN 0.319 nan 8.250 nan 0.000 0.476 222 V N 5.886 125.804 119.914 0.007 0.000 2.357 222 V HA 0.290 4.406 4.120 -0.006 0.000 0.284 222 V C -0.612 175.489 176.094 0.011 0.000 1.018 222 V CA -1.022 61.282 62.300 0.007 0.000 0.841 222 V CB 1.393 33.213 31.823 -0.005 0.000 0.991 222 V HN 0.766 nan 8.190 nan 0.000 0.437 223 N N 3.791 122.504 118.700 0.021 0.000 2.437 223 N HA 0.428 5.165 4.740 -0.006 0.000 0.259 223 N C -0.589 174.940 175.510 0.032 0.000 0.983 223 N CA -0.201 52.867 53.050 0.030 0.000 0.937 223 N CB 2.181 40.691 38.487 0.037 0.000 1.122 223 N HN 0.375 nan 8.380 nan 0.000 0.499 224 V N 2.463 122.394 119.914 0.029 0.000 2.439 224 V HA 0.286 4.402 4.120 -0.006 0.000 0.282 224 V C 0.240 176.378 176.094 0.073 0.000 1.039 224 V CA -0.747 61.577 62.300 0.039 0.000 0.913 224 V CB 1.844 33.664 31.823 -0.005 0.000 0.983 224 V HN 0.282 nan 8.190 nan 0.000 0.460 225 V N 6.021 125.990 119.914 0.093 0.000 2.348 225 V HA 0.383 4.500 4.120 -0.006 0.000 0.270 225 V C -0.533 175.657 176.094 0.160 0.000 1.037 225 V CA -0.349 62.012 62.300 0.102 0.000 0.872 225 V CB 0.900 32.763 31.823 0.066 0.000 1.002 225 V HN 0.663 nan 8.190 nan 0.000 0.464 226 F N 4.106 124.025 119.950 -0.051 0.000 2.477 226 F HA 0.667 5.190 4.527 -0.006 0.000 0.335 226 F C 0.129 175.829 175.800 -0.167 0.000 1.130 226 F CA -0.409 57.522 58.000 -0.115 0.000 0.948 226 F CB 1.914 40.822 39.000 -0.153 0.000 1.154 226 F HN 0.420 nan 8.300 nan 0.000 0.439 227 T N 8.062 122.213 114.554 -0.671 0.000 2.864 227 T HA 0.403 4.749 4.350 -0.006 0.000 0.310 227 T C -2.910 171.106 174.700 -1.141 0.000 1.040 227 T CA -1.304 60.328 62.100 -0.780 0.000 0.977 227 T CB 1.495 70.140 68.868 -0.372 0.000 0.976 227 T HN 0.303 nan 8.240 nan 0.000 0.459 228 P HA 0.544 nan 4.420 nan 0.000 0.290 228 P C -1.197 175.564 177.300 -0.899 0.000 1.275 228 P CA -0.669 61.731 63.100 -1.166 0.000 0.841 228 P CB 0.940 31.790 31.700 -1.416 0.000 1.042 229 H N 0.309 119.327 119.070 -0.087 0.000 2.679 229 H HA 0.478 5.031 4.556 -0.005 0.000 0.360 229 H C -0.758 174.773 175.328 0.338 0.000 1.105 229 H CA -0.796 55.335 56.048 0.139 0.000 1.196 229 H CB 1.470 31.257 29.762 0.042 0.000 1.636 229 H HN 0.209 nan 8.280 nan 0.000 0.531 230 L N 3.666 125.149 121.223 0.433 0.000 2.260 230 L HA 0.369 4.705 4.340 -0.006 0.000 0.289 230 L C -0.952 176.008 176.870 0.149 0.000 1.057 230 L CA -0.286 54.699 54.840 0.241 0.000 0.811 230 L CB 0.342 42.427 42.059 0.043 0.000 1.184 230 L HN 0.457 nan 8.230 nan 0.000 0.429 231 V N 7.453 127.447 119.914 0.133 0.000 2.532 231 V HA 0.575 4.692 4.120 -0.006 0.000 0.295 231 V C -1.812 174.308 176.094 0.044 0.000 1.041 231 V CA -1.234 61.115 62.300 0.081 0.000 0.926 231 V CB 1.373 33.249 31.823 0.088 0.000 0.992 231 V HN 0.734 nan 8.190 nan 0.000 0.457 235 R N 0.841 121.341 120.500 0.001 0.000 2.888 235 R HA 0.781 5.117 4.340 -0.006 0.000 0.264 235 R C -0.533 175.766 176.300 -0.002 0.000 1.045 235 R CA -0.348 55.721 56.100 -0.053 0.000 0.962 235 R CB 1.780 31.960 30.300 -0.200 0.000 1.210 235 R HN 0.547 nan 8.270 nan 0.000 0.479 236 G N 0.766 109.560 108.800 -0.010 0.000 2.697 236 G HA2 0.101 4.057 3.960 -0.006 0.000 0.684 236 G HA3 0.101 4.057 3.960 -0.006 0.000 0.684 236 G C -1.209 173.718 174.900 0.045 0.000 1.274 236 G CA -0.818 44.301 45.100 0.032 0.000 0.806 236 G HN 0.527 nan 8.290 nan 0.000 0.644 237 I N 1.240 121.845 120.570 0.058 0.000 2.498 237 I HA 0.569 4.735 4.170 -0.006 0.000 0.290 237 I C -0.364 175.822 176.117 0.114 0.000 1.032 237 I CA -0.991 60.364 61.300 0.091 0.000 1.073 237 I CB 1.969 40.004 38.000 0.057 0.000 1.251 237 I HN 0.551 nan 8.210 nan 0.000 0.426 238 L N 5.676 126.976 121.223 0.128 0.000 2.325 238 L HA 0.507 4.843 4.340 -0.006 0.000 0.281 238 L C -0.620 176.331 176.870 0.135 0.000 1.004 238 L CA 0.237 55.137 54.840 0.100 0.000 0.823 238 L CB 1.635 43.720 42.059 0.044 0.000 1.236 238 L HN 0.471 nan 8.230 nan 0.000 0.415 239 S N 2.501 118.278 115.700 0.129 0.000 2.433 239 S HA 0.549 5.016 4.470 -0.006 0.000 0.310 239 S C -0.444 174.173 174.600 0.029 0.000 1.097 239 S CA -0.510 57.769 58.200 0.131 0.000 1.103 239 S CB 1.124 64.428 63.200 0.174 0.000 0.992 239 S HN 0.670 nan 8.310 nan 0.000 0.469 240 T N 4.247 118.789 114.554 -0.020 0.000 2.743 240 T HA 0.535 4.882 4.350 -0.006 0.000 0.292 240 T C -0.139 174.374 174.700 -0.312 0.000 0.972 240 T CA -0.279 61.706 62.100 -0.191 0.000 0.967 240 T CB 0.101 68.853 68.868 -0.193 0.000 0.926 240 T HN 0.410 nan 8.240 nan 0.000 0.459 241 I N 3.293 123.620 120.570 -0.405 0.000 2.433 241 I HA 0.435 4.602 4.170 -0.006 0.000 0.292 241 I C -1.141 174.700 176.117 -0.461 0.000 1.001 241 I CA -1.087 60.040 61.300 -0.288 0.000 1.119 241 I CB 1.600 39.552 38.000 -0.081 0.000 1.289 241 I HN 0.571 nan 8.210 nan 0.000 0.438 242 Y N 5.410 125.722 120.300 0.021 0.000 2.331 242 Y HA 0.717 5.263 4.550 -0.006 0.000 0.334 242 Y C -0.262 175.649 175.900 0.018 0.000 0.960 242 Y CA -0.962 57.145 58.100 0.011 0.000 1.130 242 Y CB 1.960 40.422 38.460 0.004 0.000 1.164 242 Y HN 0.258 nan 8.280 nan 0.000 0.458 243 V N 4.224 124.226 119.914 0.146 0.000 3.012 243 V HA 0.472 4.589 4.120 -0.006 0.000 0.307 243 V C -1.345 174.798 176.094 0.081 0.000 1.166 243 V CA -1.131 61.227 62.300 0.098 0.000 0.974 243 V CB 2.131 33.995 31.823 0.068 0.000 1.040 243 V HN 0.576 nan 8.190 nan 0.000 0.428 244 K N 2.696 123.135 120.400 0.065 0.000 2.270 244 K HA 0.519 4.836 4.320 -0.006 0.000 0.276 244 K C -0.204 176.425 176.600 0.047 0.000 1.023 244 K CA 0.036 56.354 56.287 0.052 0.000 0.955 244 K CB 1.394 33.918 32.500 0.041 0.000 0.975 244 K HN 0.853 nan 8.250 nan 0.000 0.471 245 T N 0.069 114.650 114.554 0.044 0.000 2.894 245 T HA 0.219 4.565 4.350 -0.006 0.000 0.309 245 T C -0.686 174.036 174.700 0.037 0.000 1.208 245 T CA -0.737 61.389 62.100 0.043 0.000 1.016 245 T CB 0.999 69.896 68.868 0.048 0.000 1.192 245 T HN 0.592 nan 8.240 nan 0.000 0.491 246 D N 1.502 121.923 120.400 0.035 0.000 2.395 246 D HA 0.224 4.861 4.640 -0.006 0.000 0.213 246 D C 0.277 176.597 176.300 0.033 0.000 1.110 246 D CA -0.230 53.789 54.000 0.031 0.000 0.835 246 D CB 0.305 41.121 40.800 0.027 0.000 0.965 246 D HN 0.150 nan 8.370 nan 0.000 0.505 247 K N 0.716 121.140 120.400 0.039 0.000 2.090 247 K HA 0.392 4.708 4.320 -0.006 0.000 0.249 247 K C 0.514 177.138 176.600 0.040 0.000 0.995 247 K CA -0.519 55.792 56.287 0.041 0.000 0.914 247 K CB 1.230 33.761 32.500 0.051 0.000 1.057 247 K HN 0.191 nan 8.250 nan 0.000 0.462 248 S N 0.363 116.087 115.700 0.039 0.000 2.580 248 S HA 0.079 4.546 4.470 -0.006 0.000 0.274 248 S C 1.251 175.879 174.600 0.047 0.000 1.329 248 S CA -0.655 57.568 58.200 0.038 0.000 1.036 248 S CB 0.680 63.901 63.200 0.034 0.000 0.919 248 S HN 0.533 nan 8.310 nan 0.000 0.515 249 L N 1.512 122.760 121.223 0.041 0.000 2.079 249 L HA -0.076 4.261 4.340 -0.006 0.000 0.210 249 L C 2.236 179.149 176.870 0.072 0.000 1.081 249 L CA 1.963 56.831 54.840 0.047 0.000 0.752 249 L CB -0.967 41.109 42.059 0.029 0.000 0.896 249 L HN 0.850 nan 8.230 nan 0.000 0.433 250 E N -0.497 119.737 120.200 0.058 0.000 2.077 250 E HA -0.257 4.089 4.350 -0.006 0.000 0.193 250 E C 2.113 178.777 176.600 0.107 0.000 0.989 250 E CA 1.456 57.901 56.400 0.074 0.000 0.800 250 E CB -0.198 29.528 29.700 0.043 0.000 0.746 250 E HN 0.650 nan 8.360 nan 0.000 0.452 251 E N 0.487 120.735 120.200 0.081 0.000 2.072 251 E HA -0.185 4.161 4.350 -0.006 0.000 0.191 251 E C 1.970 178.632 176.600 0.104 0.000 0.985 251 E CA 1.043 57.488 56.400 0.074 0.000 0.801 251 E CB -0.103 29.629 29.700 0.052 0.000 0.750 251 E HN 0.238 nan 8.360 nan 0.000 0.452 252 I N 0.858 121.500 120.570 0.121 0.000 2.179 252 I HA -0.295 3.872 4.170 -0.006 0.000 0.242 252 I C 2.813 179.066 176.117 0.228 0.000 1.088 252 I CA 1.427 62.830 61.300 0.171 0.000 1.357 252 I CB -0.563 37.505 38.000 0.114 0.000 1.051 252 I HN 0.329 nan 8.210 nan 0.000 0.409 253 H N 1.407 120.527 119.070 0.084 0.000 2.387 253 H HA -0.153 4.399 4.556 -0.006 0.000 0.299 253 H C 1.990 177.411 175.328 0.155 0.000 1.090 253 H CA 1.756 57.861 56.048 0.095 0.000 1.332 253 H CB 0.218 30.009 29.762 0.048 0.000 1.386 253 H HN 0.437 nan 8.280 nan 0.000 0.516 254 E N 0.132 120.434 120.200 0.170 0.000 2.077 254 E HA -0.116 4.230 4.350 -0.006 0.000 0.193 254 E C 2.420 179.058 176.600 0.064 0.000 0.989 254 E CA 0.783 57.243 56.400 0.100 0.000 0.800 254 E CB -0.027 29.722 29.700 0.083 0.000 0.746 254 E HN 0.493 nan 8.360 nan 0.000 0.452 255 A N 0.504 123.376 122.820 0.086 0.000 1.902 255 A HA -0.194 4.123 4.320 -0.006 0.000 0.217 255 A C 1.816 179.433 177.584 0.054 0.000 1.181 255 A CA 1.242 53.300 52.037 0.035 0.000 0.623 255 A CB -0.678 18.348 19.000 0.045 0.000 0.818 255 A HN 0.246 nan 8.150 nan 0.000 0.443 256 Y N -0.094 120.194 120.300 -0.019 0.000 2.200 256 Y HA -0.093 4.453 4.550 -0.006 0.000 0.290 256 Y C 2.235 178.177 175.900 0.070 0.000 1.137 256 Y CA 1.425 59.538 58.100 0.021 0.000 1.163 256 Y CB -0.450 38.017 38.460 0.012 0.000 0.988 256 Y HN 0.183 nan 8.280 nan 0.000 0.518 257 L N -0.405 120.880 121.223 0.104 0.000 2.012 257 L HA -0.244 4.092 4.340 -0.006 0.000 0.210 257 L C 2.516 179.431 176.870 0.076 0.000 1.073 257 L CA 1.838 56.718 54.840 0.067 0.000 0.748 257 L CB -0.510 41.550 42.059 0.003 0.000 0.891 257 L HN 0.158 nan 8.230 nan 0.000 0.431 258 E N 0.380 120.609 120.200 0.047 0.000 2.058 258 E HA -0.295 4.052 4.350 -0.006 0.000 0.194 258 E C 2.016 178.622 176.600 0.011 0.000 0.997 258 E CA 1.663 58.074 56.400 0.018 0.000 0.801 258 E CB -0.486 29.208 29.700 -0.010 0.000 0.746 258 E HN 0.356 nan 8.360 nan 0.000 0.450 259 F N -0.636 119.203 119.950 -0.185 0.000 2.171 259 F HA -0.141 4.383 4.527 -0.006 0.000 0.300 259 F C 1.206 176.777 175.800 -0.381 0.000 1.090 259 F CA 1.351 59.141 58.000 -0.349 0.000 1.293 259 F CB -0.046 38.592 39.000 -0.602 0.000 1.013 259 F HN 0.079 nan 8.300 nan 0.000 0.486 260 Y N 0.727 121.108 120.300 0.135 0.000 2.485 260 Y HA 0.138 4.684 4.550 -0.006 0.000 0.260 260 Y C 1.973 177.854 175.900 -0.031 0.000 1.173 260 Y CA -0.179 57.947 58.100 0.043 0.000 1.252 260 Y CB -0.785 37.733 38.460 0.097 0.000 1.123 260 Y HN 0.109 nan 8.280 nan 0.000 0.524 261 K N -0.112 120.334 120.400 0.077 0.000 2.147 261 K HA -0.165 4.151 4.320 -0.006 0.000 0.205 261 K C 0.376 176.975 176.600 -0.002 0.000 1.049 261 K CA 2.165 58.474 56.287 0.036 0.000 0.936 261 K CB -0.378 32.129 32.500 0.012 0.000 0.722 261 K HN 0.291 nan 8.250 nan 0.000 0.446 262 N N 0.698 119.378 118.700 -0.033 0.000 2.214 262 N HA 0.048 4.785 4.740 -0.006 0.000 0.214 262 N C -0.900 174.568 175.510 -0.070 0.000 1.132 262 N CA -0.212 52.804 53.050 -0.057 0.000 0.856 262 N CB 0.628 39.072 38.487 -0.072 0.000 1.020 262 N HN 0.123 nan 8.380 nan 0.000 0.509 263 E N 1.525 121.699 120.200 -0.042 0.000 2.046 263 E HA 0.110 4.456 4.350 -0.006 0.000 0.279 263 E C -1.586 174.904 176.600 -0.183 0.000 0.989 263 E CA -1.945 54.421 56.400 -0.057 0.000 0.798 263 E CB 1.401 31.162 29.700 0.102 0.000 1.086 263 E HN 0.188 nan 8.360 nan 0.000 0.399 264 P HA -0.054 nan 4.420 nan 0.000 0.226 264 P C 0.639 177.592 177.300 -0.579 0.000 1.153 264 P CA 0.810 63.638 63.100 -0.454 0.000 0.777 264 P CB 0.164 31.473 31.700 -0.652 0.000 0.794 265 F N -0.765 119.030 119.950 -0.258 0.000 2.695 265 F HA 0.141 4.664 4.527 -0.006 0.000 0.303 265 F C 0.990 176.477 175.800 -0.521 0.000 1.091 265 F CA -0.055 57.725 58.000 -0.366 0.000 1.300 265 F CB 0.066 38.850 39.000 -0.360 0.000 1.071 265 F HN -0.351 nan 8.300 nan 0.000 0.578 266 V N 1.214 120.796 119.914 -0.554 0.000 2.444 266 V HA 0.318 4.434 4.120 -0.006 0.000 0.294 266 V C -0.708 174.930 176.094 -0.761 0.000 1.022 266 V CA -0.822 61.092 62.300 -0.644 0.000 0.850 266 V CB 1.163 32.503 31.823 -0.805 0.000 0.992 266 V HN 0.086 nan 8.190 nan 0.000 0.426 267 H N 3.542 122.474 119.070 -0.230 0.000 2.685 267 H HA 0.395 4.947 4.556 -0.006 0.000 0.307 267 H C -0.609 174.739 175.328 0.033 0.000 1.017 267 H CA -0.540 55.438 56.048 -0.116 0.000 1.237 267 H CB 1.953 31.564 29.762 -0.252 0.000 1.409 267 H HN 0.399 nan 8.280 nan 0.000 0.488 268 V N 5.822 125.837 119.914 0.167 0.000 2.439 268 V HA 0.047 4.164 4.120 -0.006 0.000 0.271 268 V C 0.958 177.203 176.094 0.251 0.000 1.040 268 V CA -0.258 62.165 62.300 0.205 0.000 1.002 268 V CB 0.181 32.104 31.823 0.167 0.000 1.000 268 V HN 0.506 nan 8.190 nan 0.000 0.477 269 L N 7.221 128.626 121.223 0.304 0.000 2.453 269 L HA 0.350 4.687 4.340 -0.006 0.000 0.261 269 L C -1.726 175.349 176.870 0.342 0.000 1.179 269 L CA -1.530 53.492 54.840 0.302 0.000 0.813 269 L CB 0.241 42.482 42.059 0.303 0.000 1.110 269 L HN 0.431 nan 8.230 nan 0.000 0.466 273 I N 2.024 122.288 120.570 -0.509 0.000 2.378 273 I HA 0.534 4.701 4.170 -0.006 0.000 0.291 273 I C -0.949 175.005 176.117 -0.271 0.000 0.992 273 I CA -1.275 59.777 61.300 -0.414 0.000 1.154 273 I CB 0.923 38.881 38.000 -0.069 0.000 1.315 273 I HN -0.030 nan 8.210 nan 0.000 0.448 274 Y N 6.227 126.569 120.300 0.071 0.000 2.429 274 Y HA 0.544 5.090 4.550 -0.005 0.000 0.342 274 Y C -2.004 173.811 175.900 -0.142 0.000 1.004 274 Y CA -3.367 54.730 58.100 -0.004 0.000 1.075 274 Y CB 0.600 39.036 38.460 -0.039 0.000 1.214 274 Y HN 0.380 nan 8.280 nan 0.000 0.455 275 P HA 0.253 nan 4.420 nan 0.000 0.279 275 P C -0.771 176.146 177.300 -0.639 0.000 1.239 275 P CA -0.412 62.441 63.100 -0.412 0.000 0.789 275 P CB 1.335 33.030 31.700 -0.008 0.000 0.933 276 S N 0.676 115.576 115.700 -1.333 0.000 2.480 276 S HA 0.211 4.677 4.470 -0.006 0.000 0.286 276 S C 1.654 175.937 174.600 -0.529 0.000 1.180 276 S CA -0.268 57.391 58.200 -0.903 0.000 1.075 276 S CB 0.880 63.374 63.200 -1.176 0.000 0.996 276 S HN 0.640 nan 8.310 nan 0.000 0.487 277 T N 1.036 115.474 114.554 -0.193 0.000 2.803 277 T HA -0.180 4.167 4.350 -0.006 0.000 0.269 277 T C 1.448 176.224 174.700 0.126 0.000 1.052 277 T CA 1.179 63.281 62.100 0.004 0.000 1.136 277 T CB -0.288 68.606 68.868 0.044 0.000 0.864 277 T HN 0.544 nan 8.240 nan 0.000 0.467 278 K N -0.742 119.741 120.400 0.139 0.000 2.439 278 K HA -0.026 4.291 4.320 -0.006 0.000 0.197 278 K C 1.498 178.409 176.600 0.518 0.000 1.041 278 K CA 0.439 56.930 56.287 0.341 0.000 0.970 278 K CB -0.181 32.482 32.500 0.271 0.000 0.773 278 K HN 0.430 nan 8.250 nan 0.000 0.479 279 W N -0.124 121.274 121.300 0.164 0.000 2.468 279 W HA -0.125 4.532 4.660 -0.005 0.000 0.262 279 W C 1.552 178.237 176.519 0.276 0.000 1.241 279 W CA 0.136 57.484 57.345 0.005 0.000 1.232 279 W CB -0.980 28.149 29.460 -0.551 0.000 1.124 279 W HN 0.176 nan 8.180 nan 0.000 0.597 280 C N -2.396 117.245 119.300 0.569 0.000 2.780 280 C HA 0.110 4.566 4.460 -0.006 0.000 0.267 280 C C 0.980 176.217 174.990 0.412 0.000 1.266 280 C CA -0.786 58.542 59.018 0.517 0.000 1.709 280 C CB -1.820 26.154 27.740 0.392 0.000 1.975 280 C HN 0.038 nan 8.230 nan 0.000 0.582 281 Y N 1.976 122.447 120.300 0.284 0.000 2.852 281 Y HA 0.308 4.855 4.550 -0.006 0.000 0.343 281 Y C 1.436 177.463 175.900 0.212 0.000 1.280 281 Y CA 1.682 59.908 58.100 0.209 0.000 1.604 281 Y CB -0.087 38.482 38.460 0.182 0.000 1.216 281 Y HN 0.525 nan 8.280 nan 0.000 0.541 282 G N 3.198 112.050 108.800 0.087 0.000 2.179 282 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.260 282 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.260 282 G C 0.163 175.267 174.900 0.340 0.000 0.977 282 G CA 0.476 45.685 45.100 0.183 0.000 0.641 282 G HN 1.206 nan 8.290 nan 0.000 0.533 283 S N -1.364 114.507 115.700 0.285 0.000 2.689 283 S HA 0.667 5.134 4.470 -0.006 0.000 0.306 283 S C 0.367 174.977 174.600 0.016 0.000 1.104 283 S CA 0.052 58.386 58.200 0.223 0.000 0.973 283 S CB 1.881 65.291 63.200 0.351 0.000 1.121 283 S HN 0.165 nan 8.310 nan 0.000 0.523 284 N N 0.180 118.734 118.700 -0.243 0.000 2.314 284 N HA 0.161 4.897 4.740 -0.006 0.000 0.200 284 N C -0.490 174.755 175.510 -0.442 0.000 1.135 284 N CA -0.018 52.739 53.050 -0.490 0.000 0.835 284 N CB -0.243 37.631 38.487 -1.023 0.000 0.989 284 N HN 0.557 nan 8.380 nan 0.000 0.478 285 H N -0.850 118.234 119.070 0.023 0.000 2.482 285 H HA 0.370 4.922 4.556 -0.006 0.000 0.344 285 H C -0.475 174.858 175.328 0.008 0.000 1.151 285 H CA -0.405 55.700 56.048 0.095 0.000 1.300 285 H CB 1.636 31.474 29.762 0.128 0.000 1.494 285 H HN -0.235 nan 8.280 nan 0.000 0.542 286 V N 3.764 123.681 119.914 0.006 0.000 2.656 286 V HA 0.266 4.383 4.120 -0.006 0.000 0.307 286 V C -0.717 175.288 176.094 -0.148 0.000 1.051 286 V CA -0.706 61.584 62.300 -0.018 0.000 0.893 286 V CB 1.501 33.283 31.823 -0.068 0.000 0.999 286 V HN 0.480 nan 8.190 nan 0.000 0.426 287 F N 4.303 124.388 119.950 0.226 0.000 2.482 287 F HA 0.703 5.226 4.527 -0.006 0.000 0.331 287 F C 0.002 175.904 175.800 0.170 0.000 1.115 287 F CA -0.579 57.573 58.000 0.253 0.000 0.955 287 F CB 1.721 40.937 39.000 0.361 0.000 1.136 287 F HN 0.213 nan 8.300 nan 0.000 0.452 288 I N 2.278 123.035 120.570 0.311 0.000 2.436 288 I HA 0.674 4.840 4.170 -0.006 0.000 0.289 288 I C 0.188 176.444 176.117 0.231 0.000 1.010 288 I CA -0.437 60.994 61.300 0.219 0.000 1.098 288 I CB 1.853 39.957 38.000 0.172 0.000 1.266 288 I HN 0.717 nan 8.210 nan 0.000 0.434 294 E N 2.435 122.651 120.200 0.026 0.000 2.106 294 E HA -0.105 4.241 4.350 -0.006 0.000 0.192 294 E C 1.338 177.949 176.600 0.019 0.000 0.984 294 E CA 0.775 57.189 56.400 0.023 0.000 0.806 294 E CB 0.245 29.957 29.700 0.020 0.000 0.750 294 E HN 0.431 nan 8.360 nan 0.000 0.458 295 R N 0.430 120.939 120.500 0.016 0.000 2.115 295 R HA -0.059 4.277 4.340 -0.006 0.000 0.230 295 R C 2.197 178.504 176.300 0.012 0.000 1.111 295 R CA 1.738 57.845 56.100 0.012 0.000 0.976 295 R CB -0.184 30.120 30.300 0.008 0.000 0.870 295 R HN 0.220 nan 8.270 nan 0.000 0.445 296 T N -2.855 111.708 114.554 0.014 0.000 3.044 296 T HA 0.124 4.471 4.350 -0.006 0.000 0.260 296 T C 0.155 174.868 174.700 0.021 0.000 1.019 296 T CA -0.475 61.634 62.100 0.014 0.000 0.921 296 T CB 0.184 69.057 68.868 0.009 0.000 1.053 296 T HN 0.101 nan 8.240 nan 0.000 0.533 297 N N 1.183 119.898 118.700 0.026 0.000 2.758 297 N HA -0.114 4.622 4.740 -0.006 0.000 0.248 297 N C -0.932 174.602 175.510 0.040 0.000 1.076 297 N CA 0.969 54.037 53.050 0.031 0.000 0.696 297 N CB -2.030 36.474 38.487 0.027 0.000 0.979 297 N HN 0.499 nan 8.380 nan 0.000 0.550 298 T N 1.178 115.761 114.554 0.049 0.000 2.758 298 T HA 0.432 4.779 4.350 -0.006 0.000 0.285 298 T C 0.434 175.179 174.700 0.074 0.000 0.981 298 T CA -0.585 61.558 62.100 0.073 0.000 0.965 298 T CB 1.748 70.671 68.868 0.092 0.000 0.927 298 T HN 0.193 nan 8.240 nan 0.000 0.448 299 L N 5.527 126.789 121.223 0.064 0.000 2.331 299 L HA 0.550 4.887 4.340 -0.006 0.000 0.278 299 L C -0.809 176.069 176.870 0.013 0.000 1.106 299 L CA -0.121 54.739 54.840 0.033 0.000 0.824 299 L CB 0.173 42.244 42.059 0.021 0.000 1.142 299 L HN 0.581 nan 8.230 nan 0.000 0.443 300 I N 6.588 127.136 120.570 -0.037 0.000 2.354 300 I HA 0.327 4.494 4.170 -0.006 0.000 0.286 300 I C -0.249 175.771 176.117 -0.162 0.000 1.007 300 I CA -0.261 60.942 61.300 -0.162 0.000 1.167 300 I CB 0.998 38.910 38.000 -0.148 0.000 1.320 300 I HN 0.557 nan 8.210 nan 0.000 0.458 304 A N 3.059 125.980 122.820 0.168 0.000 2.355 304 A HA 0.957 5.273 4.320 -0.006 0.000 0.317 304 A C -0.182 177.522 177.584 0.201 0.000 1.094 304 A CA -0.886 51.254 52.037 0.171 0.000 0.764 304 A CB 0.700 19.802 19.000 0.170 0.000 1.230 304 A HN 1.864 nan 8.150 nan 0.000 0.448 305 I N -1.274 119.385 120.570 0.148 0.000 3.095 305 I HA 0.568 4.734 4.170 -0.006 0.000 0.310 305 I C -1.299 174.872 176.117 0.091 0.000 1.196 305 I CA -0.905 60.468 61.300 0.121 0.000 0.985 305 I CB 2.256 40.290 38.000 0.058 0.000 1.250 305 I HN 0.466 nan 8.210 nan 0.000 0.446 306 D N 3.492 123.932 120.400 0.068 0.000 2.336 306 D HA 0.088 4.725 4.640 -0.006 0.000 0.249 306 D C 0.989 177.270 176.300 -0.032 0.000 1.213 306 D CA -0.148 53.852 54.000 0.001 0.000 0.870 306 D CB 0.833 41.622 40.800 -0.019 0.000 1.076 306 D HN 0.727 nan 8.370 nan 0.000 0.483 307 N N 4.363 123.035 118.700 -0.046 0.000 2.364 307 N HA -0.176 4.560 4.740 -0.006 0.000 0.183 307 N C 1.530 177.009 175.510 -0.053 0.000 1.022 307 N CA 0.658 53.675 53.050 -0.055 0.000 0.883 307 N CB -0.066 38.377 38.487 -0.072 0.000 0.965 307 N HN 0.481 nan 8.380 nan 0.000 0.438 308 L N 0.052 121.234 121.223 -0.068 0.000 2.509 308 L HA 0.118 4.455 4.340 -0.006 0.000 0.222 308 L C 1.631 178.464 176.870 -0.061 0.000 1.123 308 L CA -0.054 54.750 54.840 -0.061 0.000 0.856 308 L CB 0.332 42.337 42.059 -0.089 0.000 0.985 308 L HN -0.013 nan 8.230 nan 0.000 0.456 309 V N -1.262 118.613 119.914 -0.065 0.000 3.405 309 V HA 0.017 4.134 4.120 -0.006 0.000 0.211 309 V C 1.873 177.906 176.094 -0.102 0.000 1.151 309 V CA 0.323 62.584 62.300 -0.065 0.000 1.323 309 V CB -0.139 31.666 31.823 -0.030 0.000 1.357 309 V HN 0.076 nan 8.190 nan 0.000 0.506 310 K N 1.732 122.062 120.400 -0.117 0.000 2.211 310 K HA -0.022 4.294 4.320 -0.006 0.000 0.203 310 K C 1.671 178.210 176.600 -0.101 0.000 1.050 310 K CA 1.579 57.774 56.287 -0.154 0.000 0.945 310 K CB -0.843 31.566 32.500 -0.152 0.000 0.732 310 K HN 0.480 nan 8.250 nan 0.000 0.451 311 G N -1.624 107.134 108.800 -0.069 0.000 2.920 311 G HA2 0.283 4.239 3.960 -0.006 0.000 0.208 311 G HA3 0.283 4.239 3.960 -0.006 0.000 0.208 311 G C 0.639 175.510 174.900 -0.048 0.000 1.159 311 G CA 0.580 45.647 45.100 -0.055 0.000 0.784 311 G HN 0.463 nan 8.290 nan 0.000 0.535 312 A N -0.569 122.219 122.820 -0.053 0.000 1.497 312 A HA 0.469 4.786 4.320 -0.006 0.000 0.153 312 A C 1.927 179.485 177.584 -0.043 0.000 1.527 312 A CA 0.980 52.998 52.037 -0.032 0.000 2.655 312 A CB -0.746 18.247 19.000 -0.013 0.000 2.828 312 A HN 0.056 nan 8.150 nan 0.000 1.298 313 S N 0.751 116.417 115.700 -0.056 0.000 2.428 313 S HA 0.068 4.534 4.470 -0.006 0.000 0.230 313 S C 1.867 176.409 174.600 -0.097 0.000 1.014 313 S CA 1.318 59.464 58.200 -0.089 0.000 0.957 313 S CB -0.381 62.753 63.200 -0.110 0.000 0.784 313 S HN 0.939 nan 8.310 nan 0.000 0.499 314 G N 1.232 109.976 108.800 -0.094 0.000 2.404 314 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.215 314 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.215 314 G C 1.271 176.074 174.900 -0.161 0.000 1.174 314 G CA 0.799 45.821 45.100 -0.130 0.000 0.780 314 G HN 0.514 nan 8.290 nan 0.000 0.537 315 Q N 0.113 119.821 119.800 -0.153 0.000 2.170 315 Q HA 0.062 4.399 4.340 -0.006 0.000 0.203 315 Q C 2.710 178.687 176.000 -0.038 0.000 0.976 315 Q CA 1.417 57.142 55.803 -0.131 0.000 0.858 315 Q CB -0.280 28.384 28.738 -0.122 0.000 0.907 315 Q HN 0.414 nan 8.270 nan 0.000 0.433 316 A N -0.344 122.484 122.820 0.012 0.000 1.902 316 A HA -0.131 4.185 4.320 -0.006 0.000 0.217 316 A C 2.176 179.922 177.584 0.271 0.000 1.181 316 A CA 1.498 53.630 52.037 0.157 0.000 0.623 316 A CB -0.687 18.435 19.000 0.203 0.000 0.818 316 A HN 0.299 nan 8.150 nan 0.000 0.443 317 V N -0.161 119.837 119.914 0.139 0.000 2.358 317 V HA -0.302 3.814 4.120 -0.006 0.000 0.246 317 V C 2.682 178.873 176.094 0.162 0.000 1.047 317 V CA 2.231 64.636 62.300 0.175 0.000 1.035 317 V CB -0.796 31.076 31.823 0.083 0.000 0.658 317 V HN 0.738 nan 8.190 nan 0.000 0.452 318 Q N 0.177 120.014 119.800 0.062 0.000 2.062 318 Q HA -0.198 4.139 4.340 -0.006 0.000 0.209 318 Q C 1.164 177.217 176.000 0.089 0.000 0.996 318 Q CA 1.578 57.411 55.803 0.050 0.000 0.859 318 Q CB -0.048 28.649 28.738 -0.067 0.000 0.920 318 Q HN 0.637 nan 8.270 nan 0.000 0.415 325 G N 1.984 110.848 108.800 0.107 0.000 2.176 325 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.252 325 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.252 325 G C 0.023 174.982 174.900 0.098 0.000 1.024 325 G CA 0.405 45.550 45.100 0.074 0.000 0.755 325 G HN 0.318 nan 8.290 nan 0.000 0.507 326 L N -0.109 121.197 121.223 0.137 0.000 2.399 326 L HA 0.426 4.762 4.340 -0.006 0.000 0.265 326 L C 0.346 177.277 176.870 0.101 0.000 1.089 326 L CA -1.281 53.636 54.840 0.128 0.000 0.802 326 L CB 0.423 42.590 42.059 0.179 0.000 1.180 326 L HN -0.057 nan 8.230 nan 0.000 0.454 327 D N 1.269 121.715 120.400 0.077 0.000 2.586 327 D HA -0.103 4.534 4.640 -0.006 0.000 0.234 327 D C 0.871 177.219 176.300 0.079 0.000 1.132 327 D CA 0.577 54.610 54.000 0.055 0.000 0.860 327 D CB 0.818 41.637 40.800 0.031 0.000 1.159 327 D HN 0.582 nan 8.370 nan 0.000 0.490 328 E N 0.912 121.158 120.200 0.075 0.000 2.268 328 E HA -0.143 4.203 4.350 -0.006 0.000 0.195 328 E C 1.225 177.936 176.600 0.185 0.000 0.995 328 E CA 0.846 57.320 56.400 0.123 0.000 0.836 328 E CB 0.283 30.047 29.700 0.106 0.000 0.763 328 E HN 0.543 nan 8.360 nan 0.000 0.491 329 T N -1.177 113.446 114.554 0.115 0.000 3.148 329 T HA 0.106 4.453 4.350 -0.006 0.000 0.253 329 T C 0.708 175.460 174.700 0.087 0.000 1.134 329 T CA -0.343 61.846 62.100 0.149 0.000 1.051 329 T CB 0.113 68.964 68.868 -0.028 0.000 0.959 329 T HN -0.162 nan 8.240 nan 0.000 0.525 330 K N 1.819 122.240 120.400 0.036 0.000 2.472 330 K HA 0.270 4.587 4.320 -0.006 0.000 0.280 330 K C 1.518 177.931 176.600 -0.313 0.000 1.028 330 K CA 0.987 57.195 56.287 -0.131 0.000 1.045 330 K CB 0.294 32.732 32.500 -0.103 0.000 0.902 330 K HN 0.502 nan 8.250 nan 0.000 0.478 331 G N 2.629 111.212 108.800 -0.362 0.000 2.168 331 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.263 331 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.263 331 G C 0.429 175.424 174.900 0.157 0.000 0.977 331 G CA 0.439 45.435 45.100 -0.173 0.000 0.659 331 G HN 0.560 nan 8.290 nan 0.000 0.533 332 L N -0.803 120.472 121.223 0.086 0.000 3.267 332 L HA 0.358 4.695 4.340 -0.006 0.000 0.289 332 L C 1.375 178.161 176.870 -0.141 0.000 1.260 332 L CA -0.111 54.693 54.840 -0.061 0.000 1.034 332 L CB 0.733 42.775 42.059 -0.028 0.000 1.413 332 L HN 0.153 nan 8.230 nan 0.000 0.594 333 E N 0.803 121.028 120.200 0.041 0.000 2.476 333 E HA 0.062 4.408 4.350 -0.006 0.000 0.191 333 E C -0.102 176.572 176.600 0.124 0.000 1.064 333 E CA 0.029 56.475 56.400 0.077 0.000 0.866 333 E CB 0.278 30.028 29.700 0.083 0.000 0.952 333 E HN 0.373 nan 8.360 nan 0.000 0.492 334 F N -0.682 119.379 119.950 0.184 0.000 2.440 334 F HA 0.539 5.062 4.527 -0.006 0.000 0.328 334 F C 0.456 176.384 175.800 0.213 0.000 1.070 334 F CA -1.338 56.754 58.000 0.153 0.000 1.011 334 F CB 0.459 39.525 39.000 0.110 0.000 1.226 334 F HN -0.307 nan 8.300 nan 0.000 0.491 335 T N -1.095 113.669 114.554 0.351 0.000 2.934 335 T HA 0.596 4.942 4.350 -0.006 0.000 0.283 335 T C -2.732 172.157 174.700 0.316 0.000 1.005 335 T CA -2.175 60.049 62.100 0.206 0.000 1.041 335 T CB 1.077 69.992 68.868 0.078 0.000 1.042 335 T HN 0.455 nan 8.240 nan 0.000 0.505 336 P HA 0.200 nan 4.420 nan 0.000 0.266 336 P C -0.522 176.958 177.300 0.300 0.000 1.193 336 P CA -0.127 63.175 63.100 0.337 0.000 0.770 336 P CB 0.170 32.077 31.700 0.344 0.000 0.836 337 I N 2.869 123.639 120.570 0.334 0.000 2.342 337 I HA 0.328 4.494 4.170 -0.006 0.000 0.291 337 I C -0.217 176.016 176.117 0.194 0.000 1.010 337 I CA -0.307 61.124 61.300 0.217 0.000 1.308 337 I CB 0.276 38.381 38.000 0.175 0.000 1.400 337 I HN 0.344 nan 8.210 nan 0.000 0.488 338 Y N 7.361 127.665 120.300 0.006 0.000 2.479 338 Y HA 0.524 5.070 4.550 -0.006 0.000 0.338 338 Y C -2.181 173.699 175.900 -0.033 0.000 1.055 338 Y CA -1.348 56.743 58.100 -0.015 0.000 1.023 338 Y CB 1.473 39.950 38.460 0.028 0.000 1.287 338 Y HN 0.496 nan 8.280 nan 0.000 0.447 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 62.571 63.100 -0.881 0.000 0.800 339 P CB 0.000 31.347 31.700 -0.589 0.000 0.726