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 1ktt_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.049 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 5.803 125.752 119.914 0.059 0.000 2.398 17 V HA 0.496 4.566 4.120 -0.083 0.000 0.286 17 V C 0.699 176.829 176.094 0.060 0.000 1.026 17 V CA -0.275 62.058 62.300 0.055 0.000 0.868 17 V CB 1.336 33.192 31.823 0.054 0.000 0.982 17 V HN 0.863 nan 8.190 nan 0.000 0.443 18 E N 1.889 122.118 120.200 0.048 0.000 2.957 18 E HA -0.162 4.138 4.350 -0.083 0.000 0.287 18 E C 0.536 177.168 176.600 0.053 0.000 0.976 18 E CA 0.988 57.418 56.400 0.049 0.000 0.907 18 E CB -1.170 28.566 29.700 0.060 0.000 1.456 18 E HN 0.994 nan 8.360 nan 0.000 0.421 19 G N -0.119 108.707 108.800 0.042 0.000 2.782 19 G HA2 0.731 4.641 3.960 -0.083 0.000 0.201 19 G HA3 0.731 4.641 3.960 -0.083 0.000 0.201 19 G C -0.014 174.898 174.900 0.020 0.000 1.374 19 G CA 0.446 45.567 45.100 0.035 0.000 1.039 19 G HN 0.460 nan 8.290 nan 0.000 0.576 20 S N -1.388 114.316 115.700 0.007 0.000 2.625 20 S HA 0.463 4.883 4.470 -0.083 0.000 0.271 20 S C -1.788 172.806 174.600 -0.009 0.000 1.161 20 S CA -0.838 57.365 58.200 0.004 0.000 0.820 20 S CB 1.779 64.985 63.200 0.010 0.000 1.137 20 S HN 0.351 nan 8.310 nan 0.000 0.470 21 D N 1.627 122.027 120.400 0.001 0.000 2.443 21 D HA 0.502 5.092 4.640 -0.083 0.000 0.239 21 D C 0.579 176.887 176.300 0.014 0.000 1.136 21 D CA 0.523 54.525 54.000 0.004 0.000 0.879 21 D CB 0.795 41.617 40.800 0.038 0.000 1.195 21 D HN 0.875 nan 8.370 nan 0.000 0.443 22 A N 2.657 125.485 122.820 0.013 0.000 2.351 22 A HA 0.217 4.487 4.320 -0.083 0.000 0.257 22 A C 0.484 178.118 177.584 0.084 0.000 1.087 22 A CA -0.391 51.652 52.037 0.009 0.000 0.798 22 A CB 0.338 19.312 19.000 -0.044 0.000 1.033 22 A HN 0.540 nan 8.150 nan 0.000 0.488 23 E N 0.323 120.519 120.200 -0.008 0.000 2.349 23 E HA 0.314 4.614 4.350 -0.083 0.000 0.262 23 E C -0.603 175.933 176.600 -0.106 0.000 1.088 23 E CA -0.361 56.013 56.400 -0.042 0.000 0.899 23 E CB 0.902 30.569 29.700 -0.055 0.000 1.044 23 E HN 0.558 nan 8.360 nan 0.000 0.420 24 I N 1.774 122.228 120.570 -0.194 0.000 2.668 24 I HA -0.042 4.078 4.170 -0.083 0.000 0.285 24 I C 1.362 177.422 176.117 -0.095 0.000 1.168 24 I CA 0.920 62.082 61.300 -0.230 0.000 1.424 24 I CB -0.012 37.861 38.000 -0.212 0.000 1.377 24 I HN 0.904 nan 8.210 nan 0.000 0.560 25 G N 5.094 113.864 108.800 -0.051 0.000 2.168 25 G HA2 -0.361 3.549 3.960 -0.083 0.000 0.263 25 G HA3 -0.361 3.549 3.960 -0.083 0.000 0.263 25 G C 0.895 175.637 174.900 -0.263 0.000 0.977 25 G CA 0.593 45.626 45.100 -0.113 0.000 0.659 25 G HN 0.719 nan 8.290 nan 0.000 0.533 26 M N -0.048 119.402 119.600 -0.250 0.000 2.296 26 M HA 0.228 4.658 4.480 -0.083 0.000 0.265 26 M C 1.325 177.277 176.300 -0.580 0.000 1.064 26 M CA 2.054 57.158 55.300 -0.327 0.000 1.109 26 M CB 0.230 32.697 32.600 -0.221 0.000 1.396 26 M HN 0.251 nan 8.290 nan 0.000 0.430 27 S N 0.526 115.851 115.700 -0.624 0.000 2.235 27 S HA 0.325 4.745 4.470 -0.083 0.000 0.152 27 S C -1.892 172.110 174.600 -0.996 0.000 1.649 27 S CA -1.246 56.362 58.200 -0.986 0.000 1.277 27 S CB 0.621 63.473 63.200 -0.580 0.000 1.299 27 S HN 0.271 nan 8.310 nan 0.000 0.388 28 P HA -0.050 nan 4.420 nan 0.000 0.226 28 P C 0.606 177.703 177.300 -0.340 0.000 1.146 28 P CA 0.799 63.569 63.100 -0.551 0.000 0.773 28 P CB -0.245 31.201 31.700 -0.424 0.000 0.772 29 W N -1.085 120.188 121.300 -0.044 0.000 3.220 29 W HA 0.456 5.071 4.660 -0.075 0.000 0.328 29 W C 0.565 177.098 176.519 0.024 0.000 1.205 29 W CA -0.766 56.566 57.345 -0.022 0.000 1.773 29 W CB -1.385 28.052 29.460 -0.039 0.000 1.086 29 W HN -0.175 nan 8.180 nan 0.000 0.622 30 Q N 2.275 122.097 119.800 0.037 0.000 2.311 30 Q HA 0.318 4.608 4.340 -0.083 0.000 0.272 30 Q C -0.795 175.345 176.000 0.234 0.000 1.012 30 Q CA 0.264 56.138 55.803 0.119 0.000 0.891 30 Q CB 0.968 29.664 28.738 -0.070 0.000 1.201 30 Q HN 0.121 nan 8.270 nan 0.000 0.391 31 V N 5.795 125.879 119.914 0.284 0.000 2.604 31 V HA 0.438 4.508 4.120 -0.083 0.000 0.305 31 V C -0.410 175.904 176.094 0.366 0.000 1.043 31 V CA -0.833 61.641 62.300 0.288 0.000 0.888 31 V CB 1.881 33.839 31.823 0.225 0.000 0.995 31 V HN 0.943 nan 8.190 nan 0.000 0.429 32 M N 4.879 124.653 119.600 0.290 0.000 2.205 32 M HA 0.565 4.995 4.480 -0.083 0.000 0.344 32 M C -1.409 174.996 176.300 0.175 0.000 1.085 32 M CA -0.859 54.578 55.300 0.229 0.000 1.001 32 M CB 1.321 33.842 32.600 -0.132 0.000 1.626 32 M HN 0.601 nan 8.290 nan 0.000 0.442 33 L N 6.432 127.773 121.223 0.196 0.000 2.278 33 L HA 0.433 4.723 4.340 -0.083 0.000 0.287 33 L C -1.866 175.129 176.870 0.209 0.000 1.072 33 L CA 0.409 55.349 54.840 0.168 0.000 0.819 33 L CB 0.366 42.500 42.059 0.125 0.000 1.176 33 L HN 0.673 nan 8.230 nan 0.000 0.435 34 F N 5.281 125.234 119.950 0.005 0.000 2.482 34 F HA 0.547 5.037 4.527 -0.062 0.000 0.331 34 F C 0.480 176.273 175.800 -0.011 0.000 1.115 34 F CA -0.708 57.283 58.000 -0.016 0.000 0.955 34 F CB 1.019 39.998 39.000 -0.035 0.000 1.136 34 F HN 0.572 nan 8.300 nan 0.000 0.452 35 R N 1.885 122.050 120.500 -0.558 0.000 2.527 35 R HA 0.393 4.683 4.340 -0.083 0.000 0.236 35 R C -0.316 175.662 176.300 -0.536 0.000 1.257 35 R CA -0.550 55.303 56.100 -0.411 0.000 1.088 35 R CB 0.750 30.858 30.300 -0.320 0.000 1.396 35 R HN 0.682 nan 8.270 nan 0.000 0.571 36 S N 2.764 118.388 115.700 -0.127 0.000 2.714 36 S HA 0.061 4.481 4.470 -0.083 0.000 0.318 36 S C -1.915 172.623 174.600 -0.104 0.000 1.219 36 S CA -0.752 57.389 58.200 -0.099 0.000 1.175 36 S CB -0.051 63.111 63.200 -0.062 0.000 0.961 36 S HN 0.386 nan 8.310 nan 0.000 0.518 37 P HA 0.179 nan 4.420 nan 0.000 0.281 37 P C -0.744 176.428 177.300 -0.212 0.000 1.249 37 P CA -0.704 62.326 63.100 -0.117 0.000 0.810 37 P CB 0.605 32.255 31.700 -0.082 0.000 1.008 38 Q N 1.773 121.453 119.800 -0.200 0.000 2.242 38 Q HA 0.060 4.350 4.340 -0.083 0.000 0.284 38 Q C 0.293 176.036 176.000 -0.428 0.000 1.130 38 Q CA 0.884 56.452 55.803 -0.392 0.000 0.940 38 Q CB 0.025 28.797 28.738 0.057 0.000 1.146 38 Q HN 0.512 nan 8.270 nan 0.000 0.388 39 E N 1.336 121.023 120.200 -0.855 0.000 2.407 39 E HA 0.332 4.632 4.350 -0.083 0.000 0.279 39 E C -1.452 174.961 176.600 -0.313 0.000 1.012 39 E CA -1.080 55.102 56.400 -0.363 0.000 0.800 39 E CB 0.682 30.270 29.700 -0.187 0.000 1.276 39 E HN 0.260 nan 8.360 nan 0.000 0.452 40 L N 2.006 123.249 121.223 0.033 0.000 2.462 40 L HA 0.102 4.392 4.340 -0.083 0.000 0.272 40 L C -0.223 176.677 176.870 0.050 0.000 1.166 40 L CA 0.033 54.950 54.840 0.129 0.000 0.880 40 L CB 0.695 42.839 42.059 0.142 0.000 1.142 40 L HN 0.797 nan 8.230 nan 0.000 0.473 41 L N 4.540 125.800 121.223 0.062 0.000 2.362 41 L HA 0.340 4.630 4.340 -0.083 0.000 0.204 41 L C 0.277 177.194 176.870 0.078 0.000 1.060 41 L CA 0.800 55.662 54.840 0.036 0.000 0.827 41 L CB 0.278 42.340 42.059 0.005 0.000 1.027 41 L HN 0.797 nan 8.230 nan 0.000 0.474 42 c N -3.223 115.449 118.600 0.120 0.000 3.167 42 c HA 0.604 5.124 4.570 -0.083 0.000 0.348 42 c C 0.217 174.425 174.090 0.196 0.000 1.394 42 c CA -0.854 55.555 56.329 0.133 0.000 1.204 42 c CB 0.783 43.333 42.510 0.067 0.000 1.467 42 c HN 0.417 nan 8.230 nan 0.000 0.446 43 G N 0.072 108.988 108.800 0.193 0.000 2.511 43 G HA2 0.933 4.843 3.960 -0.083 0.000 0.316 43 G HA3 0.933 4.843 3.960 -0.083 0.000 0.316 43 G C -0.608 174.408 174.900 0.192 0.000 1.210 43 G CA 0.443 45.683 45.100 0.234 0.000 0.969 43 G HN 1.800 nan 8.290 nan 0.000 0.492 44 A N -0.822 122.125 122.820 0.212 0.000 2.438 44 A HA 0.848 5.118 4.320 -0.083 0.000 0.301 44 A C -0.470 177.246 177.584 0.219 0.000 1.101 44 A CA 0.188 52.343 52.037 0.196 0.000 0.621 44 A CB 0.892 20.003 19.000 0.185 0.000 1.350 44 A HN 2.186 nan 8.150 nan 0.000 0.496 45 S N -0.184 115.646 115.700 0.217 0.000 2.546 45 S HA 0.705 5.125 4.470 -0.083 0.000 0.274 45 S C -1.147 173.587 174.600 0.223 0.000 1.121 45 S CA -0.673 57.669 58.200 0.237 0.000 0.887 45 S CB 1.653 64.978 63.200 0.207 0.000 1.094 45 S HN 1.535 nan 8.310 nan 0.000 0.474 46 L N 4.014 125.381 121.223 0.241 0.000 2.276 46 L HA 0.521 4.811 4.340 -0.083 0.000 0.286 46 L C 0.307 177.272 176.870 0.158 0.000 1.061 46 L CA -0.626 54.337 54.840 0.205 0.000 0.807 46 L CB 0.853 43.025 42.059 0.189 0.000 1.177 46 L HN 1.034 nan 8.230 nan 0.000 0.429 47 I N 1.443 122.113 120.570 0.166 0.000 4.154 47 I HA 0.275 4.395 4.170 -0.083 0.000 0.334 47 I C 0.298 176.499 176.117 0.141 0.000 1.371 47 I CA -0.088 61.279 61.300 0.113 0.000 1.110 47 I CB 0.638 38.705 38.000 0.111 0.000 1.085 47 I HN 0.560 nan 8.210 nan 0.000 0.398 48 S N 0.463 116.299 115.700 0.227 0.000 2.656 48 S HA 0.163 4.584 4.470 -0.083 0.000 0.265 48 S C -0.383 174.449 174.600 0.386 0.000 1.132 48 S CA -0.002 58.381 58.200 0.306 0.000 0.819 48 S CB 0.798 64.188 63.200 0.317 0.000 1.119 48 S HN 0.249 nan 8.310 nan 0.000 0.476 49 D N -0.017 120.602 120.400 0.366 0.000 2.371 49 D HA 0.081 4.671 4.640 -0.083 0.000 0.221 49 D C 1.154 177.517 176.300 0.106 0.000 0.986 49 D CA 0.564 54.696 54.000 0.221 0.000 0.899 49 D CB -0.143 40.580 40.800 -0.129 0.000 0.902 49 D HN 0.528 nan 8.370 nan 0.000 0.530 50 R N -1.927 118.624 120.500 0.084 0.000 2.539 50 R HA 0.200 4.490 4.340 -0.083 0.000 0.342 50 R C -0.771 175.342 176.300 -0.311 0.000 0.941 50 R CA -0.382 55.638 56.100 -0.134 0.000 1.146 50 R CB 0.554 30.702 30.300 -0.254 0.000 1.541 50 R HN 0.091 nan 8.270 nan 0.000 0.525 51 W N 0.856 122.211 121.300 0.091 0.000 2.600 51 W HA 0.483 5.094 4.660 -0.083 0.000 0.325 51 W C -0.511 176.069 176.519 0.102 0.000 1.034 51 W CA -0.689 56.706 57.345 0.082 0.000 1.226 51 W CB 1.778 31.265 29.460 0.046 0.000 1.379 51 W HN -0.351 nan 8.180 nan 0.000 0.466 52 V N 5.057 125.177 119.914 0.344 0.000 2.495 52 V HA 0.411 4.481 4.120 -0.083 0.000 0.298 52 V C -0.670 175.595 176.094 0.284 0.000 1.031 52 V CA -1.044 61.416 62.300 0.266 0.000 0.871 52 V CB 1.426 33.369 31.823 0.200 0.000 0.988 52 V HN 0.359 nan 8.190 nan 0.000 0.432 53 L N 4.601 125.970 121.223 0.243 0.000 2.322 53 L HA 0.891 5.181 4.340 -0.083 0.000 0.279 53 L C -0.014 176.977 176.870 0.201 0.000 1.036 53 L CA 1.001 55.980 54.840 0.232 0.000 0.807 53 L CB 1.823 44.006 42.059 0.206 0.000 1.226 53 L HN 0.868 nan 8.230 nan 0.000 0.433 54 T N 2.695 117.360 114.554 0.185 0.000 2.665 54 T HA 0.751 5.051 4.350 -0.083 0.000 0.303 54 T C -1.431 173.313 174.700 0.073 0.000 1.334 54 T CA -0.064 62.112 62.100 0.127 0.000 1.011 54 T CB 0.954 69.883 68.868 0.102 0.000 1.573 54 T HN 0.904 nan 8.240 nan 0.000 0.492 55 A N 0.816 123.626 122.820 -0.017 0.000 2.363 55 A HA 0.698 4.968 4.320 -0.083 0.000 0.270 55 A C 1.570 179.017 177.584 -0.228 0.000 1.121 55 A CA 0.359 52.333 52.037 -0.105 0.000 0.800 55 A CB 0.126 19.013 19.000 -0.188 0.000 1.052 55 A HN 1.262 nan 8.150 nan 0.000 0.493 56 A N 1.524 124.166 122.820 -0.296 0.000 1.940 56 A HA -0.191 4.079 4.320 -0.083 0.000 0.219 56 A C 1.834 179.195 177.584 -0.371 0.000 1.176 56 A CA 1.885 53.617 52.037 -0.509 0.000 0.631 56 A CB -1.058 17.177 19.000 -1.274 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.708 117.263 119.070 -0.165 0.000 2.518 57 H HA -0.088 4.418 4.556 -0.083 0.000 0.289 57 H C 1.874 177.231 175.328 0.048 0.000 1.051 57 H CA 1.381 57.482 56.048 0.088 0.000 1.280 57 H CB -0.900 28.977 29.762 0.191 0.000 1.380 57 H HN 0.417 nan 8.280 nan 0.000 0.566 58 c N 1.169 119.487 118.600 -0.471 0.000 2.432 58 c HA 0.138 4.658 4.570 -0.083 0.000 0.282 58 c C 1.565 175.606 174.090 -0.082 0.000 1.388 58 c CA 0.033 56.211 56.329 -0.252 0.000 1.777 58 c CB -0.829 41.540 42.510 -0.235 0.000 1.882 58 c HN 0.343 nan 8.230 nan 0.000 0.520 59 L N -0.052 121.129 121.223 -0.070 0.000 2.331 59 L HA 0.444 4.734 4.340 -0.083 0.000 0.268 59 L C 0.613 177.472 176.870 -0.017 0.000 1.015 59 L CA -0.207 54.615 54.840 -0.030 0.000 0.807 59 L CB 1.213 43.260 42.059 -0.019 0.000 1.293 59 L HN 0.091 nan 8.230 nan 0.000 0.451 60 T N -3.679 110.854 114.554 -0.036 0.000 2.944 60 T HA 0.292 4.592 4.350 -0.083 0.000 0.284 60 T C 0.725 175.403 174.700 -0.035 0.000 1.010 60 T CA -0.691 61.386 62.100 -0.039 0.000 1.025 60 T CB 1.783 70.626 68.868 -0.040 0.000 1.079 60 T HN 0.533 nan 8.240 nan 0.000 0.516 61 E N 1.084 121.258 120.200 -0.043 0.000 2.095 61 E HA -0.228 4.072 4.350 -0.083 0.000 0.212 61 E C 1.860 178.445 176.600 -0.025 0.000 1.044 61 E CA 2.119 58.497 56.400 -0.037 0.000 0.857 61 E CB -0.601 29.069 29.700 -0.051 0.000 0.764 61 E HN 0.732 nan 8.360 nan 0.000 0.462 62 N N 0.299 118.982 118.700 -0.028 0.000 2.519 62 N HA -0.099 4.591 4.740 -0.083 0.000 0.186 62 N C 0.403 175.900 175.510 -0.021 0.000 1.062 62 N CA 1.056 54.093 53.050 -0.022 0.000 0.910 62 N CB 0.071 38.544 38.487 -0.024 0.000 0.958 62 N HN 0.208 nan 8.380 nan 0.000 0.445 63 D N -0.548 119.836 120.400 -0.026 0.000 2.333 63 D HA 0.066 4.656 4.640 -0.083 0.000 0.208 63 D C 0.311 176.592 176.300 -0.030 0.000 0.984 63 D CA 0.366 54.346 54.000 -0.033 0.000 0.873 63 D CB 0.418 41.194 40.800 -0.040 0.000 0.935 63 D HN 0.242 nan 8.370 nan 0.000 0.521 64 L N 0.151 121.367 121.223 -0.012 0.000 2.334 64 L HA 0.530 4.820 4.340 -0.083 0.000 0.270 64 L C -0.638 176.255 176.870 0.039 0.000 1.018 64 L CA -0.966 53.880 54.840 0.010 0.000 0.811 64 L CB 1.536 43.606 42.059 0.017 0.000 1.271 64 L HN -0.212 nan 8.230 nan 0.000 0.443 65 L N 0.930 122.203 121.223 0.083 0.000 2.445 65 L HA 0.579 4.869 4.340 -0.083 0.000 0.262 65 L C -0.989 175.960 176.870 0.132 0.000 0.974 65 L CA -0.289 54.618 54.840 0.112 0.000 0.822 65 L CB 2.451 44.612 42.059 0.170 0.000 1.339 65 L HN 0.174 nan 8.230 nan 0.000 0.409 66 V N 4.150 124.124 119.914 0.100 0.000 2.384 66 V HA 0.569 4.639 4.120 -0.083 0.000 0.287 66 V C -0.267 175.873 176.094 0.077 0.000 1.020 66 V CA -0.607 61.754 62.300 0.100 0.000 0.850 66 V CB 1.683 33.562 31.823 0.092 0.000 0.987 66 V HN 0.616 nan 8.190 nan 0.000 0.436 67 R N 5.692 126.227 120.500 0.059 0.000 2.310 67 R HA 0.675 4.965 4.340 -0.083 0.000 0.324 67 R C -1.053 175.276 176.300 0.049 0.000 0.955 67 R CA -0.381 55.721 56.100 0.002 0.000 0.830 67 R CB 1.619 31.840 30.300 -0.131 0.000 1.154 67 R HN 0.584 nan 8.270 nan 0.000 0.458 68 I N 0.617 121.227 120.570 0.067 0.000 2.603 68 I HA 0.394 4.514 4.170 -0.083 0.000 0.300 68 I C 1.012 177.185 176.117 0.093 0.000 1.017 68 I CA -0.463 60.903 61.300 0.110 0.000 1.098 68 I CB 2.121 40.197 38.000 0.128 0.000 1.279 68 I HN 0.877 nan 8.210 nan 0.000 0.437 69 G N 3.261 112.135 108.800 0.123 0.000 2.136 69 G HA2 -0.219 3.691 3.960 -0.083 0.000 0.242 69 G HA3 -0.219 3.691 3.960 -0.083 0.000 0.242 69 G C 0.069 175.020 174.900 0.085 0.000 0.989 69 G CA -0.296 44.876 45.100 0.119 0.000 0.682 69 G HN 0.584 nan 8.290 nan 0.000 0.522 70 K N -1.289 119.192 120.400 0.135 0.000 2.098 70 K HA 0.600 4.870 4.320 -0.083 0.000 0.257 70 K C 0.760 177.574 176.600 0.356 0.000 0.999 70 K CA -0.264 56.101 56.287 0.130 0.000 0.924 70 K CB 1.157 33.626 32.500 -0.053 0.000 1.028 70 K HN 0.316 nan 8.250 nan 0.000 0.466 71 H N -0.559 118.610 119.070 0.166 0.000 2.089 71 H HA 0.135 4.628 4.556 -0.105 0.000 0.206 71 H C 0.121 175.636 175.328 0.312 0.000 0.872 71 H CA 0.238 56.412 56.048 0.210 0.000 0.979 71 H CB 0.362 30.141 29.762 0.028 0.000 1.266 71 H HN 0.448 nan 8.280 nan 0.000 0.389 72 S N 0.562 116.294 115.700 0.054 0.000 2.580 72 S HA 0.165 4.585 4.470 -0.083 0.000 0.274 72 S C 1.360 175.843 174.600 -0.195 0.000 1.329 72 S CA -0.345 57.819 58.200 -0.060 0.000 1.036 72 S CB 0.963 64.127 63.200 -0.061 0.000 0.919 72 S HN 0.529 nan 8.310 nan 0.000 0.515 73 R N 1.204 121.581 120.500 -0.206 0.000 2.052 73 R HA -0.034 4.256 4.340 -0.083 0.000 0.224 73 R C 2.201 178.296 176.300 -0.342 0.000 1.149 73 R CA 1.947 57.767 56.100 -0.468 0.000 0.962 73 R CB -0.885 29.330 30.300 -0.141 0.000 0.856 73 R HN 0.872 nan 8.270 nan 0.000 0.433 74 T N -1.449 113.006 114.554 -0.165 0.000 3.035 74 T HA 0.127 4.427 4.350 -0.083 0.000 0.259 74 T C 0.808 175.445 174.700 -0.105 0.000 1.078 74 T CA -0.009 62.026 62.100 -0.108 0.000 1.132 74 T CB -0.014 68.831 68.868 -0.038 0.000 0.900 74 T HN 0.046 nan 8.240 nan 0.000 0.480 75 R N 0.760 121.199 120.500 -0.102 0.000 2.490 75 R HA 0.484 4.774 4.340 -0.083 0.000 0.280 75 R C -0.103 176.149 176.300 -0.080 0.000 1.077 75 R CA -0.681 55.379 56.100 -0.066 0.000 1.065 75 R CB 0.241 30.508 30.300 -0.055 0.000 1.003 75 R HN 0.371 nan 8.270 nan 0.000 0.470 76 Y N 1.529 121.744 120.300 -0.141 0.000 2.561 76 Y HA 0.436 4.956 4.550 -0.051 0.000 0.422 76 Y C -0.179 175.650 175.900 -0.117 0.000 1.402 76 Y CA -0.649 57.359 58.100 -0.152 0.000 1.876 76 Y CB 0.720 39.105 38.460 -0.125 0.000 1.768 76 Y HN 0.460 nan 8.280 nan 0.000 0.631 77 R N 0.905 120.997 120.500 -0.679 0.000 2.633 77 R HA 0.195 4.485 4.340 -0.083 0.000 0.255 77 R C -0.878 175.278 176.300 -0.239 0.000 1.106 77 R CA 0.128 55.964 56.100 -0.439 0.000 0.959 77 R CB 0.448 30.674 30.300 -0.122 0.000 1.259 77 R HN 0.983 nan 8.270 nan 0.000 0.453 78 N N 2.102 120.711 118.700 -0.152 0.000 2.909 78 N HA -0.249 4.442 4.740 -0.083 0.000 0.242 78 N C 0.337 175.793 175.510 -0.090 0.000 0.975 78 N CA 1.355 54.358 53.050 -0.078 0.000 0.921 78 N CB -0.618 37.838 38.487 -0.052 0.000 1.112 78 N HN 0.511 nan 8.380 nan 0.000 0.581 79 I N 0.099 120.565 120.570 -0.173 0.000 3.669 79 I HA 0.016 4.136 4.170 -0.083 0.000 0.255 79 I C 0.923 176.973 176.117 -0.112 0.000 1.144 79 I CA -0.112 61.074 61.300 -0.190 0.000 1.447 79 I CB 0.117 37.882 38.000 -0.391 0.000 1.622 79 I HN 0.125 nan 8.210 nan 0.000 0.435 80 E N 3.070 123.160 120.200 -0.183 0.000 2.371 80 E HA 0.348 4.648 4.350 -0.083 0.000 0.257 80 E C -0.846 175.727 176.600 -0.045 0.000 1.134 80 E CA -0.498 55.839 56.400 -0.105 0.000 0.919 80 E CB 0.861 30.462 29.700 -0.165 0.000 1.025 80 E HN 0.127 nan 8.360 nan 0.000 0.438 81 K N 1.835 122.245 120.400 0.017 0.000 2.507 81 K HA 0.393 4.663 4.320 -0.083 0.000 0.252 81 K C -0.886 175.747 176.600 0.056 0.000 0.943 81 K CA -0.498 55.820 56.287 0.051 0.000 0.808 81 K CB 1.644 34.187 32.500 0.072 0.000 1.142 81 K HN 0.470 nan 8.250 nan 0.000 0.426 82 I N 2.255 122.865 120.570 0.066 0.000 2.325 82 I HA 0.178 4.298 4.170 -0.083 0.000 0.291 82 I C -0.107 176.040 176.117 0.049 0.000 1.019 82 I CA -0.216 61.117 61.300 0.055 0.000 1.302 82 I CB 1.491 39.526 38.000 0.059 0.000 1.401 82 I HN 0.475 nan 8.210 nan 0.000 0.485 83 S N 6.767 122.497 115.700 0.049 0.000 2.568 83 S HA 0.636 5.056 4.470 -0.083 0.000 0.302 83 S C -0.339 174.281 174.600 0.032 0.000 1.082 83 S CA -0.810 57.412 58.200 0.037 0.000 1.009 83 S CB 2.034 65.257 63.200 0.038 0.000 1.069 83 S HN 0.467 nan 8.310 nan 0.000 0.500 84 M N 2.143 121.752 119.600 0.015 0.000 2.409 84 M HA 0.453 4.883 4.480 -0.083 0.000 0.329 84 M C -0.977 175.319 176.300 -0.007 0.000 1.180 84 M CA -0.518 54.787 55.300 0.008 0.000 1.053 84 M CB 0.805 33.405 32.600 -0.000 0.000 1.586 84 M HN 0.401 nan 8.290 nan 0.000 0.461 85 L N 1.565 122.783 121.223 -0.007 0.000 2.305 85 L HA 0.227 4.517 4.340 -0.083 0.000 0.281 85 L C 1.052 177.897 176.870 -0.043 0.000 1.085 85 L CA -0.039 54.788 54.840 -0.023 0.000 0.813 85 L CB 0.897 42.951 42.059 -0.008 0.000 1.157 85 L HN 0.837 nan 8.230 nan 0.000 0.436 86 E N 2.126 122.286 120.200 -0.066 0.000 2.127 86 E HA 0.004 4.304 4.350 -0.083 0.000 0.191 86 E C -0.000 176.551 176.600 -0.081 0.000 0.964 86 E CA 0.525 56.883 56.400 -0.070 0.000 0.832 86 E CB 0.680 30.328 29.700 -0.087 0.000 0.790 86 E HN 0.433 nan 8.360 nan 0.000 0.465 87 K N 0.180 120.528 120.400 -0.086 0.000 2.557 87 K HA 0.382 4.652 4.320 -0.083 0.000 0.257 87 K C -1.831 174.678 176.600 -0.153 0.000 0.933 87 K CA -0.317 55.867 56.287 -0.173 0.000 0.820 87 K CB 1.335 33.690 32.500 -0.242 0.000 1.330 87 K HN 0.014 nan 8.250 nan 0.000 0.432 88 I N 4.221 124.639 120.570 -0.254 0.000 2.437 88 I HA 0.407 4.527 4.170 -0.083 0.000 0.298 88 I C -0.861 175.090 176.117 -0.276 0.000 0.984 88 I CA -0.913 60.330 61.300 -0.094 0.000 1.214 88 I CB 1.021 39.000 38.000 -0.034 0.000 1.365 88 I HN 0.544 nan 8.210 nan 0.000 0.469 89 Y N 6.034 126.465 120.300 0.218 0.000 2.338 89 Y HA 0.559 5.058 4.550 -0.084 0.000 0.333 89 Y C -0.229 175.937 175.900 0.443 0.000 0.968 89 Y CA -0.591 57.694 58.100 0.308 0.000 1.123 89 Y CB 1.467 40.117 38.460 0.315 0.000 1.165 89 Y HN 0.271 nan 8.280 nan 0.000 0.452 90 I N 3.161 124.002 120.570 0.452 0.000 2.441 90 I HA 0.212 4.332 4.170 -0.083 0.000 0.295 90 I C 0.056 176.264 176.117 0.152 0.000 0.994 90 I CA -1.078 60.371 61.300 0.248 0.000 1.144 90 I CB 1.256 39.346 38.000 0.151 0.000 1.314 90 I HN 0.619 nan 8.210 nan 0.000 0.445 91 H N 8.325 127.104 119.070 -0.484 0.000 3.094 91 H HA 0.025 4.530 4.556 -0.084 0.000 0.320 91 H C -1.627 173.587 175.328 -0.189 0.000 1.000 91 H CA -0.906 54.632 56.048 -0.850 0.000 1.413 91 H CB 1.312 30.467 29.762 -1.012 0.000 1.405 91 H HN 0.375 nan 8.280 nan 0.000 0.586 92 P HA -0.115 nan 4.420 nan 0.000 0.220 92 P C 0.346 177.780 177.300 0.223 0.000 1.148 92 P CA 1.271 64.442 63.100 0.119 0.000 0.803 92 P CB 0.308 32.042 31.700 0.057 0.000 0.782 93 R N -1.290 119.479 120.500 0.448 0.000 2.609 93 R HA 0.138 4.429 4.340 -0.083 0.000 0.326 93 R C 0.113 176.452 176.300 0.064 0.000 1.090 93 R CA -0.691 55.524 56.100 0.193 0.000 1.072 93 R CB -0.420 29.972 30.300 0.152 0.000 1.330 93 R HN 0.126 nan 8.270 nan 0.000 0.572 94 Y N 2.210 122.513 120.300 0.006 0.000 2.650 94 Y HA 0.032 4.533 4.550 -0.082 0.000 0.342 94 Y C -0.097 175.790 175.900 -0.021 0.000 1.110 94 Y CA -0.933 57.145 58.100 -0.036 0.000 1.438 94 Y CB 0.055 38.552 38.460 0.061 0.000 1.181 94 Y HN -0.074 nan 8.280 nan 0.000 0.526 95 N N 8.606 127.145 118.700 -0.268 0.000 2.719 95 N HA 0.019 4.709 4.740 -0.083 0.000 0.243 95 N C -0.286 174.873 175.510 -0.585 0.000 1.104 95 N CA -0.457 52.307 53.050 -0.476 0.000 0.981 95 N CB -0.144 38.167 38.487 -0.294 0.000 1.290 95 N HN 0.839 nan 8.380 nan 0.000 0.513 96 W N 3.822 124.627 121.300 -0.825 0.000 2.564 96 W HA 0.198 4.809 4.660 -0.082 0.000 0.447 96 W C 0.880 177.205 176.519 -0.323 0.000 0.701 96 W CA -0.646 56.330 57.345 -0.616 0.000 2.223 96 W CB -0.742 28.330 29.460 -0.648 0.000 0.990 96 W HN 0.537 nan 8.180 nan 0.000 0.698 97 E N 3.458 123.449 120.200 -0.347 0.000 2.241 97 E HA -0.377 3.923 4.350 -0.083 0.000 0.244 97 E C 1.009 177.437 176.600 -0.286 0.000 1.070 97 E CA 3.187 59.425 56.400 -0.269 0.000 0.998 97 E CB -0.359 29.196 29.700 -0.242 0.000 0.879 97 E HN 0.416 nan 8.360 nan 0.000 0.501 98 N N -0.604 117.922 118.700 -0.291 0.000 2.299 98 N HA 0.102 4.792 4.740 -0.083 0.000 0.246 98 N C 0.223 175.540 175.510 -0.321 0.000 1.254 98 N CA 0.233 53.056 53.050 -0.377 0.000 0.879 98 N CB 0.178 38.485 38.487 -0.299 0.000 1.214 98 N HN 0.426 nan 8.380 nan 0.000 0.510 99 L N -0.500 120.609 121.223 -0.190 0.000 4.232 99 L HA -0.256 4.034 4.340 -0.083 0.000 0.415 99 L C -0.465 176.489 176.870 0.140 0.000 1.168 99 L CA 0.669 55.536 54.840 0.044 0.000 0.966 99 L CB -1.423 40.663 42.059 0.044 0.000 2.052 99 L HN 0.260 nan 8.230 nan 0.000 0.887 100 D N 1.354 121.767 120.400 0.022 0.000 2.488 100 D HA 0.123 4.713 4.640 -0.083 0.000 0.238 100 D C 0.821 177.158 176.300 0.061 0.000 1.138 100 D CA 0.579 54.600 54.000 0.035 0.000 0.873 100 D CB 0.396 41.171 40.800 -0.041 0.000 1.183 100 D HN 0.211 nan 8.370 nan 0.000 0.458 101 R N 1.629 122.133 120.500 0.006 0.000 3.332 101 R HA -0.202 4.088 4.340 -0.083 0.000 0.263 101 R C -0.769 175.522 176.300 -0.016 0.000 1.053 101 R CA 0.466 56.488 56.100 -0.130 0.000 0.705 101 R CB -1.720 28.291 30.300 -0.482 0.000 1.166 101 R HN 0.444 nan 8.270 nan 0.000 0.427 102 D N 1.445 121.901 120.400 0.093 0.000 2.545 102 D HA 0.300 4.890 4.640 -0.083 0.000 0.227 102 D C -0.132 176.144 176.300 -0.039 0.000 1.150 102 D CA 0.253 54.287 54.000 0.056 0.000 1.046 102 D CB 0.088 41.043 40.800 0.258 0.000 1.098 102 D HN 0.404 nan 8.370 nan 0.000 0.502 103 I N 0.818 121.288 120.570 -0.167 0.000 2.827 103 I HA 0.685 4.805 4.170 -0.083 0.000 0.298 103 I C -1.788 174.282 176.117 -0.080 0.000 1.235 103 I CA -0.638 60.629 61.300 -0.055 0.000 1.021 103 I CB 1.804 39.828 38.000 0.040 0.000 1.259 103 I HN 0.251 nan 8.210 nan 0.000 0.427 104 A N 6.735 129.645 122.820 0.151 0.000 2.604 104 A HA 0.780 5.050 4.320 -0.083 0.000 0.295 104 A C -2.173 175.683 177.584 0.454 0.000 1.067 104 A CA -0.519 51.714 52.037 0.327 0.000 0.683 104 A CB 1.638 20.720 19.000 0.138 0.000 1.281 104 A HN 0.609 nan 8.150 nan 0.000 0.407 105 L N 1.089 122.661 121.223 0.581 0.000 2.342 105 L HA 0.723 5.014 4.340 -0.083 0.000 0.271 105 L C -0.466 176.730 176.870 0.543 0.000 1.008 105 L CA -0.384 54.756 54.840 0.500 0.000 0.818 105 L CB 2.043 44.305 42.059 0.338 0.000 1.296 105 L HN 0.756 nan 8.230 nan 0.000 0.427 106 M N 3.123 123.007 119.600 0.474 0.000 2.197 106 M HA 0.359 4.789 4.480 -0.083 0.000 0.301 106 M C -0.823 175.553 176.300 0.126 0.000 0.987 106 M CA -0.509 54.967 55.300 0.294 0.000 0.921 106 M CB 2.303 35.010 32.600 0.178 0.000 1.569 106 M HN 0.349 nan 8.290 nan 0.000 0.431 107 K N 4.494 124.829 120.400 -0.107 0.000 2.248 107 K HA 0.567 4.837 4.320 -0.083 0.000 0.281 107 K C -1.134 175.280 176.600 -0.311 0.000 1.054 107 K CA -0.436 55.474 56.287 -0.629 0.000 0.903 107 K CB 0.794 32.792 32.500 -0.836 0.000 1.077 107 K HN 0.715 nan 8.250 nan 0.000 0.474 108 L N 4.858 125.908 121.223 -0.288 0.000 2.417 108 L HA 0.133 4.423 4.340 -0.083 0.000 0.268 108 L C 1.461 178.245 176.870 -0.144 0.000 1.158 108 L CA -0.300 54.455 54.840 -0.143 0.000 0.819 108 L CB 0.711 42.719 42.059 -0.084 0.000 1.112 108 L HN 0.765 nan 8.230 nan 0.000 0.458 109 K N 1.234 121.584 120.400 -0.084 0.000 2.057 109 K HA -0.067 4.203 4.320 -0.083 0.000 0.207 109 K C 0.016 176.578 176.600 -0.064 0.000 1.049 109 K CA 1.467 57.713 56.287 -0.069 0.000 0.931 109 K CB 0.093 32.568 32.500 -0.042 0.000 0.714 109 K HN 0.493 nan 8.250 nan 0.000 0.440 110 K N 0.601 120.970 120.400 -0.051 0.000 2.375 110 K HA 0.291 4.561 4.320 -0.083 0.000 0.249 110 K C -2.692 173.881 176.600 -0.045 0.000 0.942 110 K CA -2.242 54.019 56.287 -0.043 0.000 0.806 110 K CB 1.852 34.336 32.500 -0.026 0.000 1.227 110 K HN -0.119 nan 8.250 nan 0.000 0.430 111 P HA -0.025 nan 4.420 nan 0.000 0.269 111 P C -0.537 176.744 177.300 -0.031 0.000 1.209 111 P CA -0.346 62.723 63.100 -0.051 0.000 0.776 111 P CB 0.943 32.596 31.700 -0.080 0.000 0.876 112 V N 2.303 122.222 119.914 0.009 0.000 2.617 112 V HA 0.537 4.607 4.120 -0.083 0.000 0.298 112 V C 0.010 176.117 176.094 0.022 0.000 1.048 112 V CA -0.721 61.613 62.300 0.056 0.000 0.964 112 V CB 1.035 32.941 31.823 0.139 0.000 1.004 112 V HN 0.769 nan 8.190 nan 0.000 0.466 113 A N 6.593 129.437 122.820 0.041 0.000 2.362 113 A HA 0.594 4.864 4.320 -0.083 0.000 0.276 113 A C -0.295 177.416 177.584 0.212 0.000 1.153 113 A CA -0.332 51.716 52.037 0.018 0.000 0.813 113 A CB -0.209 18.807 19.000 0.027 0.000 1.081 113 A HN 0.668 nan 8.150 nan 0.000 0.507 114 F N 1.732 121.710 119.950 0.046 0.000 2.490 114 F HA 0.474 4.949 4.527 -0.086 0.000 0.336 114 F C 1.356 177.193 175.800 0.061 0.000 1.178 114 F CA 0.099 58.137 58.000 0.064 0.000 1.301 114 F CB 0.756 39.799 39.000 0.072 0.000 1.175 114 F HN 0.803 nan 8.300 nan 0.000 0.593 115 S N -0.499 115.350 115.700 0.250 0.000 2.755 115 S HA 0.299 4.719 4.470 -0.083 0.000 0.286 115 S C 0.053 174.607 174.600 -0.076 0.000 1.207 115 S CA -0.716 57.535 58.200 0.085 0.000 0.892 115 S CB 1.107 64.368 63.200 0.102 0.000 1.240 115 S HN 0.339 nan 8.310 nan 0.000 0.525 116 D N 0.041 120.239 120.400 -0.335 0.000 2.263 116 D HA 0.050 4.640 4.640 -0.083 0.000 0.208 116 D C 0.758 176.640 176.300 -0.696 0.000 0.971 116 D CA 1.501 55.136 54.000 -0.608 0.000 0.867 116 D CB -0.269 39.975 40.800 -0.927 0.000 0.929 116 D HN 0.598 nan 8.370 nan 0.000 0.492 117 Y N -0.623 119.654 120.300 -0.039 0.000 2.444 117 Y HA 0.371 4.895 4.550 -0.044 0.000 0.249 117 Y C 0.721 176.591 175.900 -0.051 0.000 1.134 117 Y CA -0.262 57.798 58.100 -0.066 0.000 1.261 117 Y CB 0.748 39.179 38.460 -0.049 0.000 1.143 117 Y HN -0.203 nan 8.280 nan 0.000 0.523 118 I N 0.507 121.124 120.570 0.079 0.000 2.439 118 I HA 0.360 4.481 4.170 -0.083 0.000 0.285 118 I C -1.277 174.839 176.117 -0.002 0.000 1.021 118 I CA -0.534 60.813 61.300 0.077 0.000 1.091 118 I CB 1.571 39.674 38.000 0.171 0.000 1.242 118 I HN 0.049 nan 8.210 nan 0.000 0.439 119 H N 7.232 126.168 119.070 -0.223 0.000 3.129 119 H HA 0.340 4.845 4.556 -0.085 0.000 0.342 119 H C -2.887 172.353 175.328 -0.146 0.000 1.092 119 H CA -0.934 54.874 56.048 -0.399 0.000 1.310 119 H CB 2.853 32.498 29.762 -0.195 0.000 1.932 119 H HN 0.216 nan 8.280 nan 0.000 0.507 120 P HA 0.045 nan 4.420 nan 0.000 0.269 120 P C -0.522 176.782 177.300 0.008 0.000 1.215 120 P CA -0.130 62.854 63.100 -0.194 0.000 0.780 120 P CB 1.658 33.179 31.700 -0.298 0.000 0.898 121 V N 2.925 122.752 119.914 -0.145 0.000 2.834 121 V HA 0.294 4.364 4.120 -0.083 0.000 0.313 121 V C -0.125 175.757 176.094 -0.355 0.000 1.060 121 V CA -0.554 61.377 62.300 -0.615 0.000 0.989 121 V CB 1.520 32.629 31.823 -1.192 0.000 1.041 121 V HN 0.705 nan 8.190 nan 0.000 0.459 122 C N 5.095 124.137 119.300 -0.430 0.000 2.459 122 C HA 0.504 4.914 4.460 -0.083 0.000 0.374 122 C C 0.127 175.073 174.990 -0.074 0.000 1.241 122 C CA -0.843 57.991 59.018 -0.307 0.000 2.352 122 C CB 0.055 27.365 27.740 -0.716 0.000 2.490 122 C HN 0.709 nan 8.230 nan 0.000 0.583 123 L N 4.900 126.176 121.223 0.089 0.000 2.295 123 L HA 0.397 4.687 4.340 -0.083 0.000 0.285 123 L C -1.750 175.327 176.870 0.345 0.000 1.035 123 L CA -1.328 53.630 54.840 0.197 0.000 0.806 123 L CB 1.282 43.425 42.059 0.141 0.000 1.214 123 L HN 0.482 nan 8.230 nan 0.000 0.426 124 P HA 0.073 nan 4.420 nan 0.000 0.272 124 P C -1.468 175.917 177.300 0.142 0.000 1.230 124 P CA -0.323 62.876 63.100 0.165 0.000 0.788 124 P CB 0.823 32.551 31.700 0.046 0.000 0.949 125 D N -0.203 120.157 120.400 -0.067 0.000 2.384 125 D HA 0.222 4.812 4.640 -0.083 0.000 0.250 125 D C 1.281 177.294 176.300 -0.478 0.000 1.029 125 D CA -0.997 52.958 54.000 -0.074 0.000 0.990 125 D CB 0.822 41.589 40.800 -0.056 0.000 1.175 125 D HN 0.278 nan 8.370 nan 0.000 0.532 126 R N -0.345 119.789 120.500 -0.609 0.000 2.103 126 R HA -0.231 4.059 4.340 -0.083 0.000 0.242 126 R C 1.247 177.200 176.300 -0.578 0.000 1.142 126 R CA 1.842 57.340 56.100 -1.003 0.000 0.960 126 R CB -0.023 30.049 30.300 -0.379 0.000 0.858 126 R HN 0.470 nan 8.270 nan 0.000 0.439 127 E N -0.067 119.929 120.200 -0.340 0.000 2.031 127 E HA -0.062 4.238 4.350 -0.083 0.000 0.193 127 E C 0.412 176.845 176.600 -0.278 0.000 0.994 127 E CA 1.255 57.506 56.400 -0.248 0.000 0.800 127 E CB -0.328 29.271 29.700 -0.169 0.000 0.752 127 E HN 0.181 nan 8.360 nan 0.000 0.447 128 T N 1.775 116.128 114.554 -0.334 0.000 2.758 128 T HA 0.114 4.414 4.350 -0.083 0.000 0.281 128 T C 0.936 175.431 174.700 -0.341 0.000 0.963 128 T CA 0.586 62.452 62.100 -0.390 0.000 1.201 128 T CB 0.005 68.482 68.868 -0.651 0.000 0.906 128 T HN 0.232 nan 8.240 nan 0.000 0.528 129 L N 1.086 122.222 121.223 -0.144 0.000 2.143 129 L HA -0.124 4.166 4.340 -0.083 0.000 0.481 129 L C 0.564 177.327 176.870 -0.180 0.000 0.721 129 L CA 0.149 54.958 54.840 -0.052 0.000 3.051 129 L CB -0.964 41.070 42.059 -0.041 0.000 0.790 129 L HN 0.429 nan 8.230 nan 0.000 0.723 130 L N 2.907 123.966 121.223 -0.273 0.000 2.391 130 L HA 0.260 4.550 4.340 -0.083 0.000 0.249 130 L C 0.395 177.022 176.870 -0.405 0.000 1.308 130 L CA 1.330 55.947 54.840 -0.372 0.000 1.209 130 L CB -0.142 41.680 42.059 -0.395 0.000 1.401 130 L HN 0.122 nan 8.230 nan 0.000 0.416 131 Q N 1.437 120.934 119.800 -0.506 0.000 2.413 131 Q HA 0.709 4.999 4.340 -0.083 0.000 0.276 131 Q C -0.278 175.509 176.000 -0.355 0.000 1.099 131 Q CA -1.034 54.446 55.803 -0.539 0.000 0.814 131 Q CB 1.862 30.035 28.738 -0.941 0.000 1.379 131 Q HN 0.497 nan 8.270 nan 0.000 0.436 132 A N 0.596 123.276 122.820 -0.234 0.000 2.546 132 A HA 0.428 4.698 4.320 -0.083 0.000 0.243 132 A C 1.172 178.747 177.584 -0.016 0.000 1.063 132 A CA 1.213 53.176 52.037 -0.122 0.000 0.757 132 A CB -0.732 18.207 19.000 -0.102 0.000 0.991 132 A HN 1.036 nan 8.150 nan 0.000 0.503 133 G N 0.973 109.796 108.800 0.039 0.000 2.358 133 G HA2 -0.235 3.675 3.960 -0.083 0.000 0.224 133 G HA3 -0.235 3.675 3.960 -0.083 0.000 0.224 133 G C 0.139 175.162 174.900 0.205 0.000 1.073 133 G CA 0.254 45.428 45.100 0.123 0.000 0.635 133 G HN 0.803 nan 8.290 nan 0.000 0.509 134 Y N 2.778 123.042 120.300 -0.059 0.000 2.526 134 Y HA 0.463 4.963 4.550 -0.083 0.000 0.330 134 Y C 1.293 177.172 175.900 -0.035 0.000 1.156 134 Y CA -0.128 57.938 58.100 -0.056 0.000 1.419 134 Y CB 0.503 38.913 38.460 -0.082 0.000 1.250 134 Y HN 0.180 nan 8.280 nan 0.000 0.540 135 K N 2.159 122.594 120.400 0.058 0.000 2.143 135 K HA 0.611 4.881 4.320 -0.083 0.000 0.272 135 K C 0.411 176.999 176.600 -0.019 0.000 1.001 135 K CA -0.481 55.823 56.287 0.028 0.000 0.915 135 K CB 1.228 33.728 32.500 0.000 0.000 1.047 135 K HN 0.849 nan 8.250 nan 0.000 0.458 136 G N 1.060 109.790 108.800 -0.116 0.000 2.685 136 G HA2 0.517 4.427 3.960 -0.083 0.000 0.298 136 G HA3 0.517 4.427 3.960 -0.083 0.000 0.298 136 G C -1.356 173.202 174.900 -0.571 0.000 1.277 136 G CA -0.669 44.032 45.100 -0.665 0.000 0.986 136 G HN 0.531 nan 8.290 nan 0.000 0.487 137 R N -0.395 119.739 120.500 -0.610 0.000 2.534 137 R HA 0.622 4.912 4.340 -0.083 0.000 0.301 137 R C -1.573 174.575 176.300 -0.255 0.000 0.961 137 R CA -0.429 55.514 56.100 -0.262 0.000 0.871 137 R CB 1.993 32.262 30.300 -0.052 0.000 1.170 137 R HN 0.318 nan 8.270 nan 0.000 0.446 138 V N 3.414 123.281 119.914 -0.079 0.000 2.540 138 V HA 0.520 4.590 4.120 -0.083 0.000 0.302 138 V C -0.218 175.886 176.094 0.016 0.000 1.035 138 V CA -0.643 61.690 62.300 0.055 0.000 0.873 138 V CB 1.871 33.828 31.823 0.223 0.000 0.992 138 V HN 1.005 nan 8.190 nan 0.000 0.428 139 T N 0.568 115.121 114.554 -0.002 0.000 2.906 139 T HA 0.972 5.272 4.350 -0.083 0.000 0.295 139 T C -0.197 174.410 174.700 -0.155 0.000 1.061 139 T CA -0.335 61.697 62.100 -0.113 0.000 1.000 139 T CB 2.187 70.941 68.868 -0.190 0.000 1.103 139 T HN 1.477 nan 8.240 nan 0.000 0.486 140 G N -0.286 108.331 108.800 -0.304 0.000 2.338 140 G HA2 0.386 4.297 3.960 -0.083 0.000 0.295 140 G HA3 0.386 4.297 3.960 -0.083 0.000 0.295 140 G C -1.113 173.580 174.900 -0.345 0.000 1.461 140 G CA -0.856 44.054 45.100 -0.316 0.000 0.817 140 G HN 0.679 nan 8.290 nan 0.000 0.556 141 W N 1.175 122.496 121.300 0.036 0.000 3.223 141 W HA 0.364 4.977 4.660 -0.078 0.000 0.389 141 W C 1.182 177.722 176.519 0.036 0.000 1.118 141 W CA -0.144 57.213 57.345 0.020 0.000 1.902 141 W CB 0.640 30.110 29.460 0.016 0.000 1.094 141 W HN 0.827 nan 8.180 nan 0.000 0.666 142 G N 1.581 110.499 108.800 0.197 0.000 2.647 142 G HA2 -0.048 3.862 3.960 -0.083 0.000 0.271 142 G HA3 -0.048 3.862 3.960 -0.083 0.000 0.271 142 G C 0.413 175.383 174.900 0.117 0.000 1.300 142 G CA -0.443 44.749 45.100 0.153 0.000 0.997 142 G HN -0.065 nan 8.290 nan 0.000 0.533 143 N N -0.624 118.133 118.700 0.096 0.000 2.441 143 N HA 0.036 4.726 4.740 -0.083 0.000 0.251 143 N C 1.307 176.856 175.510 0.064 0.000 1.242 143 N CA -0.132 52.963 53.050 0.076 0.000 0.898 143 N CB 1.374 39.901 38.487 0.066 0.000 1.100 143 N HN 0.323 nan 8.380 nan 0.000 0.443 144 L N 0.228 121.484 121.223 0.055 0.000 2.477 144 L HA 0.133 4.423 4.340 -0.083 0.000 0.220 144 L C 0.454 177.349 176.870 0.042 0.000 1.106 144 L CA 0.876 55.744 54.840 0.046 0.000 0.851 144 L CB -0.037 42.046 42.059 0.040 0.000 0.994 144 L HN 0.325 nan 8.230 nan 0.000 0.462 145 K N -0.685 119.740 120.400 0.041 0.000 2.482 145 K HA 0.181 4.451 4.320 -0.083 0.000 0.257 145 K C 0.202 176.825 176.600 0.038 0.000 0.969 145 K CA -0.577 55.732 56.287 0.037 0.000 0.842 145 K CB 2.423 34.941 32.500 0.031 0.000 1.359 145 K HN -0.227 nan 8.250 nan 0.000 0.441 146 E N 0.365 120.586 120.200 0.035 0.000 2.204 146 E HA -0.137 4.163 4.350 -0.083 0.000 0.195 146 E C 0.084 176.704 176.600 0.033 0.000 0.990 146 E CA 1.216 57.637 56.400 0.036 0.000 0.821 146 E CB 0.409 30.128 29.700 0.032 0.000 0.750 146 E HN 0.506 nan 8.360 nan 0.000 0.477 151 Q N 1.820 121.649 119.800 0.048 0.000 2.322 151 Q HA 0.428 4.718 4.340 -0.083 0.000 0.265 151 Q C -2.609 173.428 176.000 0.062 0.000 0.985 151 Q CA -1.544 54.296 55.803 0.061 0.000 0.849 151 Q CB 2.852 31.623 28.738 0.054 0.000 1.274 151 Q HN 0.294 nan 8.270 nan 0.000 0.449 152 P HA 0.129 nan 4.420 nan 0.000 0.281 152 P C 0.236 177.587 177.300 0.086 0.000 1.249 152 P CA -0.218 62.930 63.100 0.080 0.000 0.810 152 P CB 1.687 33.442 31.700 0.091 0.000 1.008 153 S N 1.035 116.767 115.700 0.053 0.000 2.439 153 S HA 0.102 4.522 4.470 -0.083 0.000 0.224 153 S C 0.648 175.262 174.600 0.023 0.000 1.029 153 S CA 0.261 58.480 58.200 0.031 0.000 0.946 153 S CB -0.034 63.174 63.200 0.013 0.000 0.797 153 S HN 0.317 nan 8.310 nan 0.000 0.504 154 V N 2.143 122.058 119.914 0.003 0.000 2.769 154 V HA 0.484 4.554 4.120 -0.083 0.000 0.312 154 V C -0.466 175.584 176.094 -0.074 0.000 1.061 154 V CA -1.112 61.111 62.300 -0.128 0.000 0.931 154 V CB 1.745 33.401 31.823 -0.279 0.000 1.010 154 V HN 0.494 nan 8.190 nan 0.000 0.433 155 L N 4.624 125.751 121.223 -0.160 0.000 2.653 155 L HA 0.048 4.338 4.340 -0.083 0.000 0.288 155 L C 0.184 176.850 176.870 -0.341 0.000 1.243 155 L CA 1.134 55.622 54.840 -0.587 0.000 0.906 155 L CB 0.115 41.806 42.059 -0.612 0.000 1.154 155 L HN 0.631 nan 8.230 nan 0.000 0.498 156 Q N 3.841 123.445 119.800 -0.327 0.000 2.215 156 Q HA 0.654 4.944 4.340 -0.083 0.000 0.256 156 Q C -1.022 174.882 176.000 -0.160 0.000 0.972 156 Q CA -0.530 55.174 55.803 -0.165 0.000 0.889 156 Q CB 2.246 30.932 28.738 -0.087 0.000 1.281 156 Q HN 0.600 nan 8.270 nan 0.000 0.456 157 V N 0.771 120.633 119.914 -0.087 0.000 2.932 157 V HA 0.746 4.816 4.120 -0.083 0.000 0.307 157 V C -1.666 174.420 176.094 -0.014 0.000 1.147 157 V CA -0.631 61.629 62.300 -0.067 0.000 0.951 157 V CB 2.418 34.190 31.823 -0.085 0.000 1.031 157 V HN 0.520 nan 8.190 nan 0.000 0.426 158 V N 5.892 125.809 119.914 0.006 0.000 2.969 158 V HA 0.646 4.716 4.120 -0.083 0.000 0.304 158 V C -1.348 174.772 176.094 0.043 0.000 1.192 158 V CA -0.691 61.637 62.300 0.047 0.000 0.962 158 V CB 2.714 34.585 31.823 0.080 0.000 1.045 158 V HN 0.984 nan 8.190 nan 0.000 0.428 159 N N 5.667 124.408 118.700 0.068 0.000 2.438 159 N HA 0.708 5.398 4.740 -0.083 0.000 0.282 159 N C -1.140 174.401 175.510 0.053 0.000 1.037 159 N CA -0.151 52.925 53.050 0.043 0.000 0.942 159 N CB 1.843 40.371 38.487 0.067 0.000 1.136 159 N HN 0.591 nan 8.380 nan 0.000 0.481 160 L N 2.552 123.765 121.223 -0.017 0.000 2.422 160 L HA 0.533 4.823 4.340 -0.083 0.000 0.264 160 L C -2.399 174.411 176.870 -0.102 0.000 0.984 160 L CA -1.909 52.857 54.840 -0.123 0.000 0.819 160 L CB 3.141 45.207 42.059 0.011 0.000 1.330 160 L HN 0.264 nan 8.230 nan 0.000 0.410 161 P HA 0.242 nan 4.420 nan 0.000 0.279 161 P C -0.512 176.754 177.300 -0.057 0.000 1.239 161 P CA -0.219 62.805 63.100 -0.126 0.000 0.789 161 P CB 1.249 32.844 31.700 -0.174 0.000 0.933 162 I N 2.510 123.071 120.570 -0.015 0.000 2.588 162 I HA 0.082 4.202 4.170 -0.083 0.000 0.283 162 I C 0.607 176.651 176.117 -0.122 0.000 1.119 162 I CA -0.255 60.986 61.300 -0.098 0.000 1.419 162 I CB 0.779 38.667 38.000 -0.186 0.000 1.394 162 I HN 0.068 nan 8.210 nan 0.000 0.562 163 V N 5.394 125.200 119.914 -0.180 0.000 2.630 163 V HA 0.187 4.257 4.120 -0.083 0.000 0.305 163 V C -0.178 175.790 176.094 -0.210 0.000 1.046 163 V CA -0.932 61.227 62.300 -0.235 0.000 0.934 163 V CB 1.696 33.239 31.823 -0.467 0.000 1.003 163 V HN 0.639 nan 8.190 nan 0.000 0.451 164 E N 2.785 122.883 120.200 -0.169 0.000 2.452 164 E HA 0.059 4.359 4.350 -0.083 0.000 0.261 164 E C 1.154 177.680 176.600 -0.122 0.000 0.987 164 E CA 0.116 56.443 56.400 -0.123 0.000 0.926 164 E CB 0.213 29.861 29.700 -0.086 0.000 0.934 164 E HN 0.404 nan 8.360 nan 0.000 0.452 165 R N 3.600 124.055 120.500 -0.076 0.000 2.103 165 R HA -0.166 4.124 4.340 -0.083 0.000 0.242 165 R C -0.828 175.463 176.300 -0.016 0.000 1.142 165 R CA 1.539 57.619 56.100 -0.034 0.000 0.960 165 R CB -1.494 28.808 30.300 0.004 0.000 0.858 165 R HN 0.470 nan 8.270 nan 0.000 0.439 166 P HA -0.125 nan 4.420 nan 0.000 0.215 166 P C 1.603 178.902 177.300 -0.002 0.000 1.157 166 P CA 1.101 64.202 63.100 0.002 0.000 0.868 166 P CB -0.032 31.666 31.700 -0.004 0.000 0.788 167 V N -0.623 119.261 119.914 -0.050 0.000 2.332 167 V HA -0.301 3.769 4.120 -0.083 0.000 0.248 167 V C 2.555 178.594 176.094 -0.092 0.000 1.055 167 V CA 2.035 64.288 62.300 -0.079 0.000 1.038 167 V CB -1.581 30.135 31.823 -0.177 0.000 0.651 167 V HN 0.216 nan 8.190 nan 0.000 0.450 168 c N -0.044 118.469 118.600 -0.146 0.000 2.413 168 c HA -0.186 4.334 4.570 -0.083 0.000 0.277 168 c C 2.775 177.013 174.090 0.247 0.000 1.228 168 c CA 1.186 57.486 56.329 -0.048 0.000 1.731 168 c CB -1.032 41.396 42.510 -0.135 0.000 2.042 168 c HN 0.548 nan 8.230 nan 0.000 0.468 169 K N 0.637 121.145 120.400 0.181 0.000 2.032 169 K HA -0.147 4.123 4.320 -0.083 0.000 0.209 169 K C 1.338 178.030 176.600 0.153 0.000 1.048 169 K CA 1.582 57.980 56.287 0.184 0.000 0.927 169 K CB -0.334 32.238 32.500 0.120 0.000 0.712 169 K HN 0.464 nan 8.250 nan 0.000 0.441 170 D N 0.228 120.700 120.400 0.119 0.000 2.392 170 D HA -0.071 4.519 4.640 -0.083 0.000 0.228 170 D C 1.529 177.917 176.300 0.147 0.000 1.003 170 D CA 0.866 54.931 54.000 0.109 0.000 0.917 170 D CB 0.092 40.942 40.800 0.083 0.000 0.890 170 D HN 0.222 nan 8.370 nan 0.000 0.532 171 S N -1.648 114.179 115.700 0.211 0.000 2.535 171 S HA 0.076 4.497 4.470 -0.083 0.000 0.214 171 S C 0.898 175.636 174.600 0.230 0.000 0.980 171 S CA -0.193 58.166 58.200 0.264 0.000 0.907 171 S CB 0.681 64.148 63.200 0.445 0.000 0.790 171 S HN 0.107 nan 8.310 nan 0.000 0.510 172 T N 0.013 114.687 114.554 0.200 0.000 2.841 172 T HA 0.506 4.806 4.350 -0.083 0.000 0.296 172 T C -0.184 174.568 174.700 0.086 0.000 1.166 172 T CA -0.820 61.370 62.100 0.150 0.000 1.007 172 T CB 1.670 70.647 68.868 0.182 0.000 1.253 172 T HN 0.105 nan 8.240 nan 0.000 0.511 173 R N 0.796 121.320 120.500 0.039 0.000 2.312 173 R HA 0.316 4.606 4.340 -0.083 0.000 0.205 173 R C 0.525 176.802 176.300 -0.039 0.000 0.904 173 R CA -0.217 55.885 56.100 0.003 0.000 1.052 173 R CB 0.184 30.477 30.300 -0.011 0.000 1.014 173 R HN 0.465 nan 8.270 nan 0.000 0.503 174 I N 2.248 122.775 120.570 -0.072 0.000 2.634 174 I HA -0.009 4.111 4.170 -0.083 0.000 0.284 174 I C 0.850 176.912 176.117 -0.090 0.000 1.124 174 I CA -0.058 61.137 61.300 -0.176 0.000 1.417 174 I CB 0.503 38.241 38.000 -0.436 0.000 1.396 174 I HN 0.052 nan 8.210 nan 0.000 0.571 175 R N 6.421 126.857 120.500 -0.107 0.000 2.343 175 R HA 0.209 4.499 4.340 -0.083 0.000 0.326 175 R C -0.670 175.635 176.300 0.007 0.000 1.055 175 R CA -0.493 55.581 56.100 -0.042 0.000 0.961 175 R CB 0.222 30.483 30.300 -0.064 0.000 0.978 175 R HN 0.346 nan 8.270 nan 0.000 0.443 176 I N 4.301 124.925 120.570 0.090 0.000 2.472 176 I HA 0.148 4.268 4.170 -0.083 0.000 0.290 176 I C 1.000 177.202 176.117 0.142 0.000 1.016 176 I CA -0.051 61.362 61.300 0.188 0.000 1.348 176 I CB 1.089 39.264 38.000 0.292 0.000 1.417 176 I HN 0.754 nan 8.210 nan 0.000 0.521 177 T N 0.125 114.776 114.554 0.161 0.000 2.926 177 T HA 0.374 4.674 4.350 -0.083 0.000 0.289 177 T C 0.536 175.315 174.700 0.133 0.000 1.054 177 T CA -0.649 61.517 62.100 0.109 0.000 1.015 177 T CB 1.791 70.700 68.868 0.067 0.000 1.167 177 T HN 0.406 nan 8.240 nan 0.000 0.526 178 D N 0.481 120.934 120.400 0.089 0.000 2.309 178 D HA -0.034 4.556 4.640 -0.083 0.000 0.212 178 D C 1.169 177.534 176.300 0.107 0.000 0.968 178 D CA 0.741 54.795 54.000 0.090 0.000 0.882 178 D CB -0.148 40.669 40.800 0.029 0.000 0.918 178 D HN 0.476 nan 8.370 nan 0.000 0.503 179 N N -0.057 118.699 118.700 0.095 0.000 2.434 179 N HA 0.054 4.744 4.740 -0.083 0.000 0.196 179 N C 0.071 175.715 175.510 0.222 0.000 1.183 179 N CA 0.305 53.425 53.050 0.116 0.000 0.849 179 N CB 0.319 38.829 38.487 0.038 0.000 0.992 179 N HN 0.307 nan 8.380 nan 0.000 0.460 180 M N 0.060 119.815 119.600 0.259 0.000 2.550 180 M HA 0.467 4.897 4.480 -0.083 0.000 0.292 180 M C -1.252 175.203 176.300 0.259 0.000 1.221 180 M CA -1.054 54.385 55.300 0.231 0.000 0.873 180 M CB 2.611 35.403 32.600 0.321 0.000 1.727 180 M HN -0.060 nan 8.290 nan 0.000 0.459 181 F N 0.121 120.092 119.950 0.036 0.000 2.645 181 F HA 0.887 5.363 4.527 -0.084 0.000 0.310 181 F C -1.130 174.461 175.800 -0.349 0.000 1.102 181 F CA -1.600 56.310 58.000 -0.150 0.000 0.952 181 F CB 0.792 39.657 39.000 -0.225 0.000 1.326 181 F HN 0.852 nan 8.300 nan 0.000 0.456 182 c N 1.876 120.300 118.600 -0.293 0.000 2.614 182 c HA 1.028 5.548 4.570 -0.083 0.000 0.320 182 c C -0.525 173.444 174.090 -0.201 0.000 1.200 182 c CA -0.032 55.923 56.329 -0.623 0.000 1.700 182 c CB 0.698 42.344 42.510 -1.440 0.000 2.275 182 c HN 1.566 nan 8.230 nan 0.000 0.492 183 A N 1.751 124.541 122.820 -0.051 0.000 2.486 183 A HA 0.742 5.012 4.320 -0.083 0.000 0.300 183 A C -1.577 176.101 177.584 0.157 0.000 1.048 183 A CA -0.420 51.634 52.037 0.029 0.000 0.696 183 A CB 0.715 19.721 19.000 0.009 0.000 1.278 183 A HN 0.887 nan 8.150 nan 0.000 0.405 184 Y N 1.452 121.860 120.300 0.180 0.000 2.319 184 Y HA 0.237 4.736 4.550 -0.084 0.000 0.328 184 Y C 1.519 177.513 175.900 0.157 0.000 1.133 184 Y CA 0.086 58.278 58.100 0.152 0.000 1.265 184 Y CB 1.237 39.746 38.460 0.083 0.000 1.218 184 Y HN 0.772 nan 8.280 nan 0.000 0.508 185 K N 1.893 122.519 120.400 0.377 0.000 2.365 185 K HA -0.070 4.200 4.320 -0.083 0.000 0.199 185 K C 0.267 176.962 176.600 0.158 0.000 1.045 185 K CA 0.403 56.863 56.287 0.289 0.000 0.962 185 K CB -0.062 32.592 32.500 0.258 0.000 0.759 185 K HN 0.638 nan 8.250 nan 0.000 0.469 186 K N 0.896 121.103 120.400 -0.320 0.000 2.315 186 K HA -0.279 3.991 4.320 -0.083 0.000 0.278 186 K C 0.192 176.587 176.600 -0.342 0.000 1.367 186 K CA 1.400 57.393 56.287 -0.490 0.000 1.203 186 K CB -0.148 31.733 32.500 -1.031 0.000 0.726 186 K HN 0.387 nan 8.250 nan 0.000 0.477 187 R N -1.004 119.427 120.500 -0.116 0.000 3.006 187 R HA 0.771 5.061 4.340 -0.083 0.000 0.261 187 R C -0.498 175.959 176.300 0.263 0.000 1.113 187 R CA -0.760 55.440 56.100 0.167 0.000 0.973 187 R CB 1.412 31.755 30.300 0.072 0.000 1.341 187 R HN 0.974 nan 8.270 nan 0.000 0.437 188 G N 0.213 109.133 108.800 0.200 0.000 2.348 188 G HA2 0.303 4.213 3.960 -0.083 0.000 0.606 188 G HA3 0.303 4.213 3.960 -0.083 0.000 0.606 188 G C -2.053 172.936 174.900 0.149 0.000 1.466 188 G CA -0.089 45.111 45.100 0.167 0.000 0.950 188 G HN 0.857 nan 8.290 nan 0.000 0.657 189 D N -0.743 119.729 120.400 0.121 0.000 2.755 189 D HA 0.746 5.336 4.640 -0.083 0.000 0.277 189 D C 0.356 176.724 176.300 0.113 0.000 1.261 189 D CA 0.691 54.764 54.000 0.122 0.000 0.759 189 D CB 1.188 42.038 40.800 0.084 0.000 1.279 189 D HN 1.359 nan 8.370 nan 0.000 0.420 190 A N 0.010 122.903 122.820 0.122 0.000 2.267 190 A HA 0.742 5.012 4.320 -0.083 0.000 0.271 190 A C 0.049 177.675 177.584 0.070 0.000 1.131 190 A CA 0.023 52.122 52.037 0.103 0.000 0.818 190 A CB 0.500 19.559 19.000 0.098 0.000 1.118 190 A HN 0.807 nan 8.150 nan 0.000 0.501 191 c N -1.585 117.058 118.600 0.072 0.000 3.284 191 c HA 0.484 5.004 4.570 -0.083 0.000 0.348 191 c C -0.274 173.866 174.090 0.083 0.000 1.448 191 c CA -0.556 55.815 56.329 0.069 0.000 1.223 191 c CB 0.680 43.229 42.510 0.065 0.000 1.588 191 c HN 1.081 nan 8.230 nan 0.000 0.451 192 E N 0.443 120.691 120.200 0.081 0.000 2.765 192 E HA 0.324 4.624 4.350 -0.083 0.000 0.256 192 E C 1.111 177.776 176.600 0.107 0.000 0.935 192 E CA 1.861 58.316 56.400 0.093 0.000 0.954 192 E CB -0.051 29.695 29.700 0.077 0.000 0.908 192 E HN 1.530 nan 8.360 nan 0.000 0.500 193 G N 4.366 113.242 108.800 0.127 0.000 2.254 193 G HA2 -0.236 3.674 3.960 -0.083 0.000 0.225 193 G HA3 -0.236 3.674 3.960 -0.083 0.000 0.225 193 G C 0.663 175.665 174.900 0.171 0.000 1.003 193 G CA 0.255 45.444 45.100 0.148 0.000 0.622 193 G HN 0.652 nan 8.290 nan 0.000 0.507 194 D N 0.736 121.223 120.400 0.146 0.000 2.327 194 D HA 0.170 4.760 4.640 -0.083 0.000 0.205 194 D C 1.657 178.046 176.300 0.149 0.000 0.989 194 D CA 1.004 55.087 54.000 0.138 0.000 0.873 194 D CB 0.128 40.994 40.800 0.110 0.000 0.955 194 D HN 0.502 nan 8.370 nan 0.000 0.515 195 S N -0.322 115.474 115.700 0.161 0.000 2.599 195 S HA 0.152 4.572 4.470 -0.083 0.000 0.303 195 S C 1.505 176.187 174.600 0.136 0.000 1.267 195 S CA 1.196 59.515 58.200 0.200 0.000 1.055 195 S CB 0.297 63.701 63.200 0.339 0.000 0.790 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 3.123 111.991 108.800 0.114 0.000 2.225 196 G HA2 -0.181 3.729 3.960 -0.083 0.000 0.254 196 G HA3 -0.181 3.729 3.960 -0.083 0.000 0.254 196 G C 0.679 175.664 174.900 0.141 0.000 0.988 196 G CA 0.305 45.447 45.100 0.070 0.000 0.625 196 G HN 1.424 nan 8.290 nan 0.000 0.527 197 G N 0.714 109.614 108.800 0.167 0.000 2.651 197 G HA2 0.584 4.494 3.960 -0.083 0.000 0.260 197 G HA3 0.584 4.494 3.960 -0.083 0.000 0.260 197 G C -2.038 172.999 174.900 0.229 0.000 1.216 197 G CA -0.200 45.011 45.100 0.185 0.000 0.913 197 G HN 0.379 nan 8.290 nan 0.000 0.535 198 P HA 0.315 nan 4.420 nan 0.000 0.292 198 P C -1.516 175.958 177.300 0.289 0.000 1.283 198 P CA -0.526 62.727 63.100 0.255 0.000 0.835 198 P CB 1.583 33.415 31.700 0.221 0.000 1.017 199 F N 5.104 125.151 119.950 0.162 0.000 2.375 199 F HA 0.404 4.882 4.527 -0.083 0.000 0.361 199 F C -0.603 175.266 175.800 0.115 0.000 1.117 199 F CA -0.653 57.400 58.000 0.088 0.000 1.037 199 F CB 0.848 39.813 39.000 -0.059 0.000 1.192 199 F HN 0.176 nan 8.300 nan 0.000 0.452 200 V N 4.301 124.116 119.914 -0.166 0.000 2.919 200 V HA 0.725 4.795 4.120 -0.083 0.000 0.316 200 V C -0.668 175.429 176.094 0.006 0.000 1.077 200 V CA -0.942 61.377 62.300 0.032 0.000 0.977 200 V CB 2.053 33.973 31.823 0.162 0.000 1.039 200 V HN 0.835 nan 8.190 nan 0.000 0.441 201 M N 2.442 122.155 119.600 0.189 0.000 2.501 201 M HA 0.533 4.963 4.480 -0.083 0.000 0.293 201 M C -0.940 175.352 176.300 -0.013 0.000 1.192 201 M CA -0.567 54.783 55.300 0.084 0.000 0.886 201 M CB 2.782 35.403 32.600 0.036 0.000 1.710 201 M HN 0.800 nan 8.290 nan 0.000 0.457 202 K N 1.299 121.438 120.400 -0.435 0.000 2.263 202 K HA 0.384 4.654 4.320 -0.083 0.000 0.272 202 K C 0.220 176.604 176.600 -0.361 0.000 1.033 202 K CA -0.168 55.633 56.287 -0.810 0.000 0.884 202 K CB 1.524 33.112 32.500 -1.520 0.000 1.107 202 K HN 0.744 nan 8.250 nan 0.000 0.460 203 S N 3.893 119.501 115.700 -0.152 0.000 2.159 203 S HA -0.188 4.232 4.470 -0.083 0.000 0.163 203 S C 0.792 175.314 174.600 -0.130 0.000 1.394 203 S CA 1.342 59.493 58.200 -0.081 0.000 2.434 203 S CB -0.452 62.777 63.200 0.049 0.000 0.341 203 S HN 1.044 nan 8.310 nan 0.000 0.348 204 N N 0.931 119.626 118.700 -0.008 0.000 2.300 204 N HA -0.350 4.340 4.740 -0.083 0.000 0.235 204 N C -0.371 175.134 175.510 -0.010 0.000 1.305 204 N CA 0.978 54.034 53.050 0.009 0.000 0.781 204 N CB -1.580 36.938 38.487 0.052 0.000 1.217 204 N HN 0.616 nan 8.380 nan 0.000 0.603 205 N N -0.844 117.824 118.700 -0.054 0.000 2.708 205 N HA -0.179 4.511 4.740 -0.083 0.000 0.249 205 N C -0.815 174.614 175.510 -0.136 0.000 1.097 205 N CA 1.280 54.261 53.050 -0.115 0.000 0.710 205 N CB -0.725 37.715 38.487 -0.079 0.000 1.032 205 N HN 0.649 nan 8.380 nan 0.000 0.551 206 R N -1.022 119.414 120.500 -0.106 0.000 2.732 206 R HA 0.387 4.678 4.340 -0.083 0.000 0.278 206 R C -0.292 175.861 176.300 -0.246 0.000 0.976 206 R CA -0.577 55.440 56.100 -0.139 0.000 0.963 206 R CB 0.872 31.072 30.300 -0.167 0.000 1.150 206 R HN 0.048 nan 8.270 nan 0.000 0.478 207 W N 1.608 122.775 121.300 -0.221 0.000 2.316 207 W HA 0.278 4.892 4.660 -0.077 0.000 0.311 207 W C -0.503 175.690 176.519 -0.544 0.000 1.217 207 W CA 0.080 57.272 57.345 -0.255 0.000 1.199 207 W CB 0.581 29.896 29.460 -0.241 0.000 1.202 207 W HN 0.385 nan 8.180 nan 0.000 0.528 208 Y N 1.357 121.670 120.300 0.023 0.000 2.425 208 Y HA 0.206 4.707 4.550 -0.082 0.000 0.344 208 Y C 0.067 175.964 175.900 -0.006 0.000 0.969 208 Y CA -1.329 56.749 58.100 -0.036 0.000 1.052 208 Y CB 1.893 40.341 38.460 -0.019 0.000 1.215 208 Y HN 0.296 nan 8.280 nan 0.000 0.451 209 Q N 3.711 123.577 119.800 0.109 0.000 2.377 209 Q HA 0.214 4.504 4.340 -0.083 0.000 0.249 209 Q C 0.020 176.171 176.000 0.253 0.000 1.005 209 Q CA -0.401 55.486 55.803 0.139 0.000 0.912 209 Q CB 0.660 29.436 28.738 0.065 0.000 1.223 209 Q HN 0.765 nan 8.270 nan 0.000 0.459 210 M N 1.909 121.712 119.600 0.337 0.000 2.486 210 M HA 0.275 4.705 4.480 -0.083 0.000 0.264 210 M C 0.737 177.291 176.300 0.424 0.000 1.125 210 M CA 0.508 55.998 55.300 0.317 0.000 1.144 210 M CB 0.056 32.788 32.600 0.220 0.000 1.353 210 M HN 0.555 nan 8.290 nan 0.000 0.466 211 G N 0.288 109.390 108.800 0.505 0.000 2.708 211 G HA2 0.740 4.650 3.960 -0.083 0.000 0.289 211 G HA3 0.740 4.650 3.960 -0.083 0.000 0.289 211 G C -1.499 173.610 174.900 0.347 0.000 1.416 211 G CA -0.629 44.692 45.100 0.368 0.000 0.829 211 G HN 0.129 nan 8.290 nan 0.000 0.480 212 I N 0.442 121.177 120.570 0.274 0.000 2.498 212 I HA 0.271 4.391 4.170 -0.083 0.000 0.290 212 I C -0.069 176.191 176.117 0.238 0.000 1.032 212 I CA -1.112 60.349 61.300 0.268 0.000 1.073 212 I CB 2.411 40.526 38.000 0.192 0.000 1.251 212 I HN 0.137 nan 8.210 nan 0.000 0.426 213 V N 4.922 124.976 119.914 0.233 0.000 2.452 213 V HA -0.048 4.022 4.120 -0.083 0.000 0.286 213 V C 0.953 177.066 176.094 0.032 0.000 0.995 213 V CA 0.722 63.005 62.300 -0.027 0.000 1.116 213 V CB 0.619 32.489 31.823 0.077 0.000 0.954 213 V HN 0.978 nan 8.190 nan 0.000 0.473 214 S N 5.454 121.090 115.700 -0.106 0.000 2.694 214 S HA 0.291 4.711 4.470 -0.083 0.000 0.225 214 S C 0.089 174.784 174.600 0.159 0.000 1.012 214 S CA 0.045 58.334 58.200 0.149 0.000 0.896 214 S CB 0.444 63.749 63.200 0.175 0.000 0.838 214 S HN 0.875 nan 8.310 nan 0.000 0.604 215 W N -0.429 120.792 121.300 -0.131 0.000 3.066 215 W HA 0.633 5.243 4.660 -0.084 0.000 0.330 215 W C -0.749 175.733 176.519 -0.062 0.000 1.253 215 W CA -0.738 56.524 57.345 -0.139 0.000 1.187 215 W CB 0.394 29.749 29.460 -0.175 0.000 1.434 215 W HN 0.444 nan 8.180 nan 0.000 0.572 216 G N 0.687 109.630 108.800 0.238 0.000 2.667 216 G HA2 0.461 4.371 3.960 -0.083 0.000 0.294 216 G HA3 0.461 4.371 3.960 -0.083 0.000 0.294 216 G C -1.777 173.252 174.900 0.214 0.000 1.467 216 G CA -0.844 44.336 45.100 0.134 0.000 0.852 216 G HN 0.476 nan 8.290 nan 0.000 0.521 220 c N 0.736 119.359 118.600 0.038 0.000 3.246 220 c HA 0.777 5.297 4.570 -0.083 0.000 0.204 220 c C 0.141 174.248 174.090 0.029 0.000 1.879 220 c CA -0.511 55.841 56.329 0.038 0.000 1.318 220 c CB -1.318 41.218 42.510 0.044 0.000 2.288 220 c HN 0.593 nan 8.230 nan 0.000 0.530 221 R N 0.097 120.585 120.500 -0.020 0.000 3.329 221 R HA 0.146 4.436 4.340 -0.083 0.000 0.251 221 R C -2.107 174.153 176.300 -0.067 0.000 1.023 221 R CA -0.740 55.345 56.100 -0.026 0.000 1.009 221 R CB 0.750 31.044 30.300 -0.010 0.000 1.250 221 R HN 0.164 nan 8.270 nan 0.000 0.518 222 D N 0.618 120.990 120.400 -0.046 0.000 2.493 222 D HA 0.270 4.861 4.640 -0.083 0.000 0.240 222 D C 1.369 177.619 176.300 -0.083 0.000 1.142 222 D CA 2.336 56.301 54.000 -0.059 0.000 0.872 222 D CB 0.713 41.501 40.800 -0.019 0.000 1.173 222 D HN 0.743 nan 8.370 nan 0.000 0.467 223 G N 1.537 110.246 108.800 -0.152 0.000 2.205 223 G HA2 -0.261 3.649 3.960 -0.083 0.000 0.261 223 G HA3 -0.261 3.649 3.960 -0.083 0.000 0.261 223 G C 0.398 175.179 174.900 -0.198 0.000 0.980 223 G CA 0.098 45.132 45.100 -0.111 0.000 0.632 223 G HN 0.410 nan 8.290 nan 0.000 0.533 224 K N -0.292 119.924 120.400 -0.307 0.000 2.166 224 K HA 0.776 5.046 4.320 -0.083 0.000 0.245 224 K C -0.762 175.543 176.600 -0.492 0.000 0.967 224 K CA -0.578 55.598 56.287 -0.185 0.000 0.863 224 K CB 1.351 33.834 32.500 -0.028 0.000 1.107 224 K HN 0.252 nan 8.250 nan 0.000 0.436 225 Y N -1.587 118.772 120.300 0.098 0.000 2.553 225 Y HA 0.418 4.918 4.550 -0.083 0.000 0.347 225 Y C 0.764 176.640 175.900 -0.039 0.000 1.019 225 Y CA -1.147 56.950 58.100 -0.006 0.000 1.032 225 Y CB 1.902 40.284 38.460 -0.130 0.000 1.284 225 Y HN 0.676 nan 8.280 nan 0.000 0.466 226 G N 1.073 109.901 108.800 0.048 0.000 2.444 226 G HA2 0.467 4.377 3.960 -0.083 0.000 0.268 226 G HA3 0.467 4.377 3.960 -0.083 0.000 0.268 226 G C -1.477 173.171 174.900 -0.421 0.000 1.203 226 G CA -0.102 44.914 45.100 -0.141 0.000 0.835 226 G HN 0.305 nan 8.290 nan 0.000 0.543 227 F N 0.149 119.563 119.950 -0.894 0.000 2.480 227 F HA 0.609 5.085 4.527 -0.084 0.000 0.329 227 F C -0.472 174.689 175.800 -1.065 0.000 1.091 227 F CA -0.537 56.888 58.000 -0.959 0.000 0.972 227 F CB 2.161 40.207 39.000 -1.590 0.000 1.150 227 F HN 0.330 nan 8.300 nan 0.000 0.467 228 Y N -0.408 119.490 120.300 -0.670 0.000 2.512 228 Y HA 0.423 4.923 4.550 -0.085 0.000 0.348 228 Y C 0.085 175.663 175.900 -0.537 0.000 0.990 228 Y CA -1.500 56.192 58.100 -0.680 0.000 1.033 228 Y CB 1.509 39.258 38.460 -1.184 0.000 1.259 228 Y HN 0.387 nan 8.280 nan 0.000 0.461 229 T N 2.343 116.857 114.554 -0.066 0.000 2.870 229 T HA -0.028 4.272 4.350 -0.083 0.000 0.300 229 T C -0.214 174.565 174.700 0.130 0.000 0.989 229 T CA -0.069 62.070 62.100 0.066 0.000 1.139 229 T CB -0.151 68.791 68.868 0.122 0.000 0.920 229 T HN 0.456 nan 8.240 nan 0.000 0.537 230 H N 4.523 123.676 119.070 0.137 0.000 3.157 230 H HA 0.159 4.666 4.556 -0.083 0.000 0.260 230 H C 1.088 176.554 175.328 0.231 0.000 1.232 230 H CA -0.598 55.625 56.048 0.291 0.000 1.488 230 H CB -0.177 29.747 29.762 0.270 0.000 1.548 230 H HN 0.394 nan 8.280 nan 0.000 0.487 231 V N 5.931 126.112 119.914 0.444 0.000 2.252 231 V HA -0.326 3.744 4.120 -0.083 0.000 0.249 231 V C 2.247 178.552 176.094 0.352 0.000 1.056 231 V CA 2.151 64.664 62.300 0.355 0.000 1.022 231 V CB -0.930 31.081 31.823 0.312 0.000 0.641 231 V HN 0.629 nan 8.190 nan 0.000 0.445 232 F N 1.186 121.354 119.950 0.364 0.000 2.126 232 F HA -0.171 4.306 4.527 -0.084 0.000 0.299 232 F C 2.519 178.403 175.800 0.140 0.000 1.096 232 F CA 1.750 59.894 58.000 0.240 0.000 1.255 232 F CB -0.408 38.733 39.000 0.234 0.000 0.997 232 F HN -0.056 nan 8.300 nan 0.000 0.479 233 R N -0.011 120.347 120.500 -0.235 0.000 2.293 233 R HA -0.034 4.256 4.340 -0.083 0.000 0.219 233 R C 1.383 177.534 176.300 -0.247 0.000 1.091 233 R CA 1.015 56.852 56.100 -0.438 0.000 1.004 233 R CB -0.234 29.805 30.300 -0.434 0.000 0.865 233 R HN 0.389 nan 8.270 nan 0.000 0.469 234 L N -0.827 120.346 121.223 -0.083 0.000 2.858 234 L HA 0.140 4.430 4.340 -0.083 0.000 0.251 234 L C 1.807 178.756 176.870 0.132 0.000 1.149 234 L CA -0.094 54.792 54.840 0.077 0.000 0.955 234 L CB 0.156 42.310 42.059 0.159 0.000 1.289 234 L HN -0.042 nan 8.230 nan 0.000 0.542 235 K N 0.967 121.352 120.400 -0.025 0.000 2.211 235 K HA -0.210 4.060 4.320 -0.083 0.000 0.204 235 K C 1.786 178.385 176.600 -0.001 0.000 1.047 235 K CA 1.258 57.550 56.287 0.009 0.000 0.935 235 K CB 0.288 32.778 32.500 -0.017 0.000 0.728 235 K HN 0.032 nan 8.250 nan 0.000 0.452 236 K N 0.063 120.447 120.400 -0.026 0.000 2.009 236 K HA -0.197 4.074 4.320 -0.083 0.000 0.210 236 K C 1.411 178.036 176.600 0.042 0.000 1.049 236 K CA 1.775 58.059 56.287 -0.004 0.000 0.929 236 K CB -0.712 31.789 32.500 0.002 0.000 0.714 236 K HN 0.360 nan 8.250 nan 0.000 0.440 237 W N 1.367 122.636 121.300 -0.051 0.000 2.335 237 W HA -0.144 4.465 4.660 -0.084 0.000 0.311 237 W C 1.508 177.970 176.519 -0.096 0.000 1.213 237 W CA 1.582 58.883 57.345 -0.072 0.000 1.274 237 W CB -0.314 29.124 29.460 -0.036 0.000 1.148 237 W HN 0.004 nan 8.180 nan 0.000 0.498 238 I N 0.725 121.225 120.570 -0.117 0.000 2.151 238 I HA -0.417 3.703 4.170 -0.083 0.000 0.243 238 I C 2.704 178.532 176.117 -0.483 0.000 1.080 238 I CA 1.583 62.643 61.300 -0.400 0.000 1.339 238 I CB -0.941 36.999 38.000 -0.101 0.000 1.039 238 I HN 0.118 nan 8.210 nan 0.000 0.409 239 Q N 0.939 120.568 119.800 -0.286 0.000 2.030 239 Q HA -0.281 4.009 4.340 -0.083 0.000 0.204 239 Q C 2.223 178.031 176.000 -0.321 0.000 0.986 239 Q CA 1.768 57.418 55.803 -0.255 0.000 0.843 239 Q CB -0.497 28.157 28.738 -0.139 0.000 0.904 239 Q HN 0.507 nan 8.270 nan 0.000 0.420 240 K N 0.673 120.888 120.400 -0.307 0.000 2.020 240 K HA -0.172 4.098 4.320 -0.083 0.000 0.212 240 K C 2.171 178.524 176.600 -0.412 0.000 1.050 240 K CA 1.697 57.803 56.287 -0.301 0.000 0.929 240 K CB -0.118 32.245 32.500 -0.227 0.000 0.714 240 K HN 0.003 nan 8.250 nan 0.000 0.443 241 V N 1.692 121.232 119.914 -0.623 0.000 2.231 241 V HA -0.317 3.753 4.120 -0.083 0.000 0.248 241 V C 2.364 178.082 176.094 -0.628 0.000 1.054 241 V CA 2.282 64.173 62.300 -0.681 0.000 1.015 241 V CB -0.448 30.697 31.823 -1.130 0.000 0.638 241 V HN 0.362 nan 8.190 nan 0.000 0.444 242 I N 0.014 120.109 120.570 -0.790 0.000 2.252 242 I HA -0.179 3.941 4.170 -0.083 0.000 0.245 242 I C 1.645 177.575 176.117 -0.312 0.000 1.102 242 I CA 1.452 62.328 61.300 -0.707 0.000 1.385 242 I CB -0.464 37.053 38.000 -0.806 0.000 1.064 242 I HN 0.311 nan 8.210 nan 0.000 0.414 243 D N 0.169 120.397 120.400 -0.286 0.000 2.324 243 D HA -0.068 4.522 4.640 -0.083 0.000 0.235 243 D C 1.523 177.704 176.300 -0.198 0.000 1.095 243 D CA 0.439 54.327 54.000 -0.186 0.000 0.871 243 D CB 0.415 41.119 40.800 -0.160 0.000 0.906 243 D HN 0.532 nan 8.370 nan 0.000 0.522 244 Q N -1.089 118.554 119.800 -0.262 0.000 2.579 244 Q HA 0.057 4.347 4.340 -0.083 0.000 0.198 244 Q C 0.869 176.637 176.000 -0.386 0.000 0.769 244 Q CA -0.006 55.559 55.803 -0.397 0.000 0.861 244 Q CB 0.145 28.525 28.738 -0.597 0.000 1.227 244 Q HN 0.078 nan 8.270 nan 0.000 0.615 245 F N 1.185 121.110 119.950 -0.042 0.000 2.746 245 F HA 0.357 4.834 4.527 -0.083 0.000 0.297 245 F C 1.185 177.090 175.800 0.175 0.000 1.113 245 F CA 0.037 58.085 58.000 0.079 0.000 1.367 245 F CB 0.438 39.523 39.000 0.141 0.000 1.111 245 F HN 0.127 nan 8.300 nan 0.000 0.590 246 G N 1.750 110.729 108.800 0.299 0.000 2.313 246 G HA2 0.081 3.991 3.960 -0.083 0.000 0.250 246 G HA3 0.081 3.991 3.960 -0.083 0.000 0.250 246 G C -0.080 174.989 174.900 0.282 0.000 1.281 246 G CA -0.258 45.105 45.100 0.438 0.000 0.917 246 G HN 0.164 nan 8.290 nan 0.000 0.501 247 E N 0.000 120.377 120.200 0.296 0.000 2.725 247 E HA 0.000 4.300 4.350 -0.083 0.000 0.291 247 E CA 0.000 56.492 56.400 0.154 0.000 0.976 247 E CB 0.000 29.748 29.700 0.080 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440