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 1eyq_1_A DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.014 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 I N 3.662 124.245 120.570 0.021 0.000 2.294 5 I HA 0.525 4.693 4.170 -0.003 0.000 0.295 5 I C 0.465 176.629 176.117 0.078 0.000 1.098 5 I CA 0.381 61.712 61.300 0.051 0.000 1.277 5 I CB 0.374 38.407 38.000 0.056 0.000 1.434 5 I HN 0.442 nan 8.210 nan 0.000 0.498 6 T N 4.137 118.734 114.554 0.072 0.000 2.770 6 T HA 0.818 5.166 4.350 -0.003 0.000 0.281 6 T C 0.364 175.124 174.700 0.100 0.000 0.981 6 T CA -0.410 61.736 62.100 0.076 0.000 0.955 6 T CB 1.019 69.921 68.868 0.057 0.000 1.060 6 T HN 0.803 nan 8.240 nan 0.000 0.531 7 A N 0.284 123.165 122.820 0.102 0.000 2.269 7 A HA 0.766 5.084 4.320 -0.003 0.000 0.319 7 A C -0.249 177.400 177.584 0.108 0.000 1.110 7 A CA -1.101 51.014 52.037 0.130 0.000 0.847 7 A CB 0.172 19.251 19.000 0.132 0.000 1.161 7 A HN 0.851 nan 8.150 nan 0.000 0.497 8 I N 0.325 120.977 120.570 0.137 0.000 2.582 8 I HA 0.348 4.516 4.170 -0.003 0.000 0.292 8 I C -0.554 175.665 176.117 0.170 0.000 1.066 8 I CA -0.296 61.065 61.300 0.102 0.000 1.053 8 I CB 2.620 40.634 38.000 0.023 0.000 1.241 8 I HN 0.525 nan 8.210 nan 0.000 0.421 9 T N 5.191 119.821 114.554 0.125 0.000 2.779 9 T HA 0.516 4.864 4.350 -0.003 0.000 0.280 9 T C -0.451 174.320 174.700 0.119 0.000 0.987 9 T CA -0.458 61.730 62.100 0.146 0.000 0.966 9 T CB 1.772 70.699 68.868 0.098 0.000 0.933 9 T HN 0.192 nan 8.240 nan 0.000 0.442 10 V N 4.161 124.171 119.914 0.161 0.000 2.407 10 V HA 0.355 4.473 4.120 -0.003 0.000 0.291 10 V C 0.195 176.354 176.094 0.109 0.000 1.018 10 V CA -0.812 61.557 62.300 0.115 0.000 0.842 10 V CB 1.261 33.148 31.823 0.106 0.000 0.996 10 V HN 0.936 nan 8.190 nan 0.000 0.426 11 E N 4.951 125.196 120.200 0.074 0.000 2.228 11 E HA -0.254 4.094 4.350 -0.003 0.000 0.213 11 E C 0.781 177.413 176.600 0.053 0.000 1.282 11 E CA 0.855 57.288 56.400 0.055 0.000 0.707 11 E CB -1.036 28.693 29.700 0.049 0.000 1.150 11 E HN 0.976 nan 8.360 nan 0.000 0.362 12 N N -2.354 116.379 118.700 0.055 0.000 2.900 12 N HA -0.248 4.490 4.740 -0.003 0.000 0.240 12 N C 0.110 175.651 175.510 0.051 0.000 0.953 12 N CA 1.371 54.449 53.050 0.046 0.000 0.950 12 N CB -1.103 37.402 38.487 0.030 0.000 1.102 12 N HN 0.334 nan 8.380 nan 0.000 0.593 13 L N 1.714 122.984 121.223 0.077 0.000 2.255 13 L HA 0.270 4.607 4.340 -0.003 0.000 0.289 13 L C 0.854 177.786 176.870 0.103 0.000 1.046 13 L CA -0.125 54.752 54.840 0.063 0.000 0.816 13 L CB 1.222 43.340 42.059 0.098 0.000 1.197 13 L HN 0.062 nan 8.230 nan 0.000 0.427 14 E N 2.787 123.002 120.200 0.025 0.000 2.301 14 E HA 0.216 4.564 4.350 -0.003 0.000 0.275 14 E C -1.574 175.008 176.600 -0.030 0.000 1.030 14 E CA -0.599 55.846 56.400 0.075 0.000 0.852 14 E CB 0.964 30.699 29.700 0.059 0.000 1.060 14 E HN 0.354 nan 8.360 nan 0.000 0.401 15 Y N 4.134 124.497 120.300 0.104 0.000 2.464 15 Y HA 0.289 4.837 4.550 -0.003 0.000 0.326 15 Y C -2.143 173.882 175.900 0.209 0.000 0.969 15 Y CA -2.375 55.831 58.100 0.177 0.000 1.270 15 Y CB 1.402 39.928 38.460 0.110 0.000 1.103 15 Y HN 0.473 nan 8.280 nan 0.000 0.491 16 P HA -0.039 nan 4.420 nan 0.000 0.266 16 P C 0.365 177.884 177.300 0.364 0.000 1.193 16 P CA 0.437 63.692 63.100 0.257 0.000 0.770 16 P CB 1.037 32.840 31.700 0.172 0.000 0.836 17 A N 2.380 125.359 122.820 0.264 0.000 2.019 17 A HA 0.012 4.330 4.320 -0.003 0.000 0.219 17 A C 0.769 178.577 177.584 0.372 0.000 1.164 17 A CA 1.606 53.807 52.037 0.273 0.000 0.644 17 A CB -0.346 18.764 19.000 0.184 0.000 0.805 17 A HN 0.422 nan 8.150 nan 0.000 0.449 18 V N -1.170 118.936 119.914 0.320 0.000 3.049 18 V HA 0.582 4.700 4.120 -0.003 0.000 0.309 18 V C -0.829 175.356 176.094 0.150 0.000 1.148 18 V CA -0.141 62.333 62.300 0.290 0.000 0.990 18 V CB 2.103 34.051 31.823 0.208 0.000 1.039 18 V HN 0.676 nan 8.190 nan 0.000 0.430 19 V N -0.084 119.880 119.914 0.083 0.000 3.120 19 V HA 0.843 4.960 4.120 -0.003 0.000 0.303 19 V C -0.772 175.389 176.094 0.112 0.000 1.238 19 V CA -0.452 61.834 62.300 -0.022 0.000 1.008 19 V CB 2.162 33.792 31.823 -0.322 0.000 1.064 19 V HN 0.782 nan 8.190 nan 0.000 0.434 20 T N 2.102 116.695 114.554 0.065 0.000 2.824 20 T HA 0.532 4.880 4.350 -0.003 0.000 0.282 20 T C -0.180 174.573 174.700 0.089 0.000 0.993 20 T CA -0.181 61.965 62.100 0.078 0.000 0.967 20 T CB 1.478 70.353 68.868 0.013 0.000 0.960 20 T HN 1.126 nan 8.240 nan 0.000 0.441 21 S N 3.214 119.025 115.700 0.186 0.000 2.505 21 S HA 0.243 4.711 4.470 -0.003 0.000 0.276 21 S C -1.706 172.900 174.600 0.009 0.000 1.274 21 S CA -1.435 56.840 58.200 0.125 0.000 1.053 21 S CB 0.549 63.907 63.200 0.263 0.000 0.919 21 S HN 0.353 nan 8.310 nan 0.000 0.490 22 P HA 0.043 nan 4.420 nan 0.000 0.233 22 P C 0.920 178.190 177.300 -0.051 0.000 1.167 22 P CA 0.239 63.302 63.100 -0.062 0.000 0.770 22 P CB 0.226 31.866 31.700 -0.101 0.000 0.837 23 V N -0.753 119.136 119.914 -0.041 0.000 2.500 23 V HA -0.076 4.042 4.120 -0.003 0.000 0.243 23 V C 2.121 178.214 176.094 -0.002 0.000 1.039 23 V CA 2.360 64.642 62.300 -0.029 0.000 1.053 23 V CB -1.285 30.517 31.823 -0.034 0.000 0.695 23 V HN 0.246 nan 8.190 nan 0.000 0.463 24 T N -3.939 110.627 114.554 0.021 0.000 2.975 24 T HA 0.373 4.721 4.350 -0.003 0.000 0.257 24 T C 1.600 176.298 174.700 -0.004 0.000 1.003 24 T CA 0.944 63.056 62.100 0.020 0.000 0.932 24 T CB 0.982 69.880 68.868 0.051 0.000 1.087 24 T HN 0.852 nan 8.240 nan 0.000 0.512 25 G N 2.036 110.830 108.800 -0.010 0.000 2.212 25 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.266 25 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.266 25 G C 0.068 174.926 174.900 -0.070 0.000 0.978 25 G CA 0.373 45.455 45.100 -0.030 0.000 0.632 25 G HN 0.682 nan 8.290 nan 0.000 0.537 26 K N 1.089 121.418 120.400 -0.119 0.000 2.258 26 K HA 0.488 4.806 4.320 -0.003 0.000 0.264 26 K C 0.672 176.998 176.600 -0.456 0.000 1.007 26 K CA 0.493 56.615 56.287 -0.275 0.000 0.941 26 K CB 0.854 33.151 32.500 -0.339 0.000 0.966 26 K HN 0.454 nan 8.250 nan 0.000 0.480 27 S N 1.285 116.729 115.700 -0.426 0.000 2.549 27 S HA 0.560 5.027 4.470 -0.003 0.000 0.297 27 S C -1.027 173.341 174.600 -0.386 0.000 1.115 27 S CA -0.899 57.121 58.200 -0.299 0.000 1.059 27 S CB 0.484 63.640 63.200 -0.074 0.000 1.046 27 S HN 0.441 nan 8.310 nan 0.000 0.506 28 Y N 0.571 120.924 120.300 0.089 0.000 2.605 28 Y HA 0.724 5.271 4.550 -0.004 0.000 0.343 28 Y C -0.394 175.671 175.900 0.275 0.000 1.036 28 Y CA -1.878 56.303 58.100 0.134 0.000 1.065 28 Y CB 1.001 39.519 38.460 0.097 0.000 1.288 28 Y HN 0.827 nan 8.280 nan 0.000 0.481 29 F N -0.026 120.165 119.950 0.400 0.000 2.522 29 F HA 0.699 5.224 4.527 -0.003 0.000 0.324 29 F C -1.006 174.978 175.800 0.307 0.000 1.077 29 F CA -1.687 56.504 58.000 0.318 0.000 0.944 29 F CB 0.895 39.984 39.000 0.149 0.000 1.175 29 F HN 0.336 nan 8.300 nan 0.000 0.468 30 L N 3.929 125.325 121.223 0.289 0.000 2.500 30 L HA 0.373 4.711 4.340 -0.003 0.000 0.272 30 L C 1.051 177.866 176.870 -0.092 0.000 1.149 30 L CA 0.658 55.351 54.840 -0.244 0.000 0.897 30 L CB 0.583 42.560 42.059 -0.136 0.000 1.178 30 L HN 0.983 nan 8.230 nan 0.000 0.473 31 G N 3.255 111.881 108.800 -0.289 0.000 2.453 31 G HA2 0.443 4.401 3.960 -0.003 0.000 0.215 31 G HA3 0.443 4.401 3.960 -0.003 0.000 0.215 31 G C 0.512 175.367 174.900 -0.075 0.000 1.147 31 G CA 0.558 45.593 45.100 -0.107 0.000 0.802 31 G HN 1.075 nan 8.290 nan 0.000 0.535 32 G N -1.960 106.726 108.800 -0.191 0.000 2.355 32 G HA2 0.642 4.600 3.960 -0.003 0.000 0.296 32 G HA3 0.642 4.600 3.960 -0.003 0.000 0.296 32 G C -1.703 173.024 174.900 -0.287 0.000 1.507 32 G CA 0.151 45.151 45.100 -0.167 0.000 0.823 32 G HN 1.003 nan 8.290 nan 0.000 0.569 33 A N -0.785 121.868 122.820 -0.278 0.000 2.515 33 A HA 1.074 5.392 4.320 -0.003 0.000 0.298 33 A C 0.244 177.673 177.584 -0.259 0.000 1.059 33 A CA 0.414 52.196 52.037 -0.425 0.000 0.698 33 A CB 1.788 20.407 19.000 -0.636 0.000 1.289 33 A HN 2.412 nan 8.150 nan 0.000 0.404 34 G N 0.049 108.707 108.800 -0.236 0.000 2.772 34 G HA2 0.695 4.653 3.960 -0.003 0.000 0.284 34 G HA3 0.695 4.653 3.960 -0.003 0.000 0.284 34 G C -1.437 173.435 174.900 -0.046 0.000 1.217 34 G CA -0.363 44.669 45.100 -0.113 0.000 0.831 34 G HN 0.878 nan 8.290 nan 0.000 0.523 35 E N -0.665 119.552 120.200 0.030 0.000 2.367 35 E HA 0.777 5.125 4.350 -0.003 0.000 0.273 35 E C -1.322 175.414 176.600 0.226 0.000 0.903 35 E CA -1.026 55.457 56.400 0.137 0.000 0.764 35 E CB 2.871 32.701 29.700 0.216 0.000 1.252 35 E HN 0.229 nan 8.360 nan 0.000 0.446 36 R N -0.135 120.524 120.500 0.265 0.000 2.795 36 R HA 0.853 5.191 4.340 -0.003 0.000 0.275 36 R C -0.513 175.953 176.300 0.277 0.000 0.981 36 R CA -0.334 55.946 56.100 0.299 0.000 0.917 36 R CB 2.128 32.529 30.300 0.168 0.000 1.202 36 R HN 0.803 nan 8.270 nan 0.000 0.469 37 G N 0.572 109.522 108.800 0.249 0.000 2.474 37 G HA2 0.382 4.340 3.960 -0.003 0.000 0.234 37 G HA3 0.382 4.340 3.960 -0.003 0.000 0.234 37 G C -1.857 173.089 174.900 0.078 0.000 1.204 37 G CA -0.648 44.512 45.100 0.100 0.000 0.939 37 G HN 0.331 nan 8.290 nan 0.000 0.491 38 L N 0.238 121.477 121.223 0.027 0.000 2.370 38 L HA 0.614 4.952 4.340 -0.003 0.000 0.266 38 L C -0.457 176.464 176.870 0.086 0.000 1.002 38 L CA -0.816 54.054 54.840 0.051 0.000 0.818 38 L CB 2.639 44.694 42.059 -0.007 0.000 1.325 38 L HN 0.434 nan 8.230 nan 0.000 0.418 39 T N 3.825 118.462 114.554 0.138 0.000 2.762 39 T HA 0.496 4.844 4.350 -0.003 0.000 0.303 39 T C -0.181 174.569 174.700 0.083 0.000 0.977 39 T CA -0.209 61.984 62.100 0.156 0.000 0.961 39 T CB 0.151 69.113 68.868 0.157 0.000 0.944 39 T HN 0.150 nan 8.240 nan 0.000 0.481 40 I N 3.522 124.134 120.570 0.071 0.000 2.355 40 I HA 0.304 4.472 4.170 -0.003 0.000 0.288 40 I C 0.535 176.678 176.117 0.043 0.000 0.999 40 I CA -0.613 60.716 61.300 0.049 0.000 1.163 40 I CB 0.996 39.025 38.000 0.049 0.000 1.316 40 I HN 0.653 nan 8.210 nan 0.000 0.454 41 E N 4.668 124.888 120.200 0.034 0.000 2.320 41 E HA -0.241 4.107 4.350 -0.003 0.000 0.234 41 E C 1.151 177.772 176.600 0.034 0.000 1.183 41 E CA 0.895 57.311 56.400 0.028 0.000 0.713 41 E CB -1.407 28.307 29.700 0.023 0.000 1.226 41 E HN 1.166 nan 8.360 nan 0.000 0.382 42 G N 0.067 108.892 108.800 0.042 0.000 2.175 42 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.265 42 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.265 42 G C 0.097 175.037 174.900 0.067 0.000 0.979 42 G CA 0.540 45.668 45.100 0.047 0.000 0.663 42 G HN 0.372 nan 8.290 nan 0.000 0.533 43 N N -0.303 118.443 118.700 0.076 0.000 2.372 43 N HA 0.454 5.192 4.740 -0.003 0.000 0.291 43 N C -1.044 174.556 175.510 0.149 0.000 1.024 43 N CA -0.526 52.581 53.050 0.095 0.000 0.873 43 N CB 1.280 39.800 38.487 0.055 0.000 1.206 43 N HN 0.086 nan 8.380 nan 0.000 0.486 44 F N 4.130 124.092 119.950 0.021 0.000 2.444 44 F HA 0.296 4.821 4.527 -0.003 0.000 0.360 44 F C -0.299 175.522 175.800 0.035 0.000 1.106 44 F CA -0.647 57.372 58.000 0.031 0.000 1.170 44 F CB 0.259 39.270 39.000 0.020 0.000 1.113 44 F HN 0.292 nan 8.300 nan 0.000 0.521 45 I N 7.142 127.440 120.570 -0.452 0.000 2.307 45 I HA 0.203 4.371 4.170 -0.003 0.000 0.289 45 I C -0.058 175.641 176.117 -0.698 0.000 1.021 45 I CA -0.747 60.304 61.300 -0.416 0.000 1.224 45 I CB 1.000 38.933 38.000 -0.113 0.000 1.376 45 I HN 0.495 nan 8.210 nan 0.000 0.470 46 K N 5.414 125.391 120.400 -0.705 0.000 2.368 46 K HA 0.246 4.564 4.320 -0.003 0.000 0.282 46 K C -0.032 176.326 176.600 -0.402 0.000 1.035 46 K CA 0.173 56.151 56.287 -0.515 0.000 0.973 46 K CB 1.153 33.519 32.500 -0.224 0.000 0.957 46 K HN 0.371 nan 8.250 nan 0.000 0.474 47 F N -0.143 119.716 119.950 -0.152 0.000 2.747 47 F HA 0.088 4.613 4.527 -0.004 0.000 0.305 47 F C 0.897 176.692 175.800 -0.008 0.000 1.065 47 F CA -0.024 57.940 58.000 -0.059 0.000 1.230 47 F CB 1.377 40.356 39.000 -0.035 0.000 1.027 47 F HN 0.508 nan 8.300 nan 0.000 0.607 48 T N -0.438 114.220 114.554 0.174 0.000 2.840 48 T HA 0.737 5.085 4.350 -0.003 0.000 0.317 48 T C -1.610 173.163 174.700 0.122 0.000 1.401 48 T CA -0.465 61.710 62.100 0.125 0.000 1.028 48 T CB 1.180 70.123 68.868 0.126 0.000 1.317 48 T HN 0.068 nan 8.240 nan 0.000 0.495 49 A N 2.692 125.584 122.820 0.120 0.000 2.295 49 A HA 0.905 5.223 4.320 -0.003 0.000 0.318 49 A C -0.722 176.942 177.584 0.133 0.000 1.134 49 A CA -0.626 51.495 52.037 0.140 0.000 0.827 49 A CB 0.361 19.514 19.000 0.255 0.000 1.136 49 A HN 0.794 nan 8.150 nan 0.000 0.493 50 I N 0.636 121.201 120.570 -0.009 0.000 2.619 50 I HA 0.577 4.745 4.170 -0.003 0.000 0.292 50 I C 0.247 176.131 176.117 -0.388 0.000 1.100 50 I CA -0.483 60.785 61.300 -0.054 0.000 1.043 50 I CB 2.700 40.692 38.000 -0.013 0.000 1.239 50 I HN 0.763 nan 8.210 nan 0.000 0.420 51 G N 4.440 113.055 108.800 -0.309 0.000 2.617 51 G HA2 0.656 4.614 3.960 -0.003 0.000 0.306 51 G HA3 0.656 4.614 3.960 -0.003 0.000 0.306 51 G C -1.488 173.310 174.900 -0.170 0.000 1.360 51 G CA -0.455 44.340 45.100 -0.510 0.000 0.983 51 G HN 0.292 nan 8.290 nan 0.000 0.496 52 V N 2.314 122.054 119.914 -0.289 0.000 2.384 52 V HA 0.408 4.526 4.120 -0.003 0.000 0.287 52 V C -1.021 174.870 176.094 -0.339 0.000 1.020 52 V CA -0.732 61.458 62.300 -0.183 0.000 0.850 52 V CB 0.690 32.431 31.823 -0.136 0.000 0.987 52 V HN 0.653 nan 8.190 nan 0.000 0.436 53 Y N 4.716 124.952 120.300 -0.106 0.000 2.387 53 Y HA 0.677 5.226 4.550 -0.003 0.000 0.336 53 Y C 0.109 175.891 175.900 -0.198 0.000 1.067 53 Y CA -0.692 57.302 58.100 -0.176 0.000 1.114 53 Y CB 1.669 40.026 38.460 -0.171 0.000 1.208 53 Y HN 0.408 nan 8.280 nan 0.000 0.458 54 L N 2.368 123.412 121.223 -0.300 0.000 2.346 54 L HA 0.404 4.742 4.340 -0.003 0.000 0.276 54 L C -0.034 176.782 176.870 -0.090 0.000 1.006 54 L CA -1.013 53.660 54.840 -0.280 0.000 0.817 54 L CB 1.890 43.534 42.059 -0.691 0.000 1.272 54 L HN 0.619 nan 8.230 nan 0.000 0.421 55 E N 1.327 121.651 120.200 0.207 0.000 2.442 55 E HA -0.110 4.238 4.350 -0.003 0.000 0.262 55 E C 0.274 176.944 176.600 0.116 0.000 1.004 55 E CA -0.237 56.227 56.400 0.106 0.000 0.928 55 E CB 0.979 30.751 29.700 0.122 0.000 0.937 55 E HN 0.684 nan 8.360 nan 0.000 0.446 56 D N 4.390 124.876 120.400 0.143 0.000 2.172 56 D HA -0.283 4.355 4.640 -0.003 0.000 0.196 56 D C 1.728 178.097 176.300 0.115 0.000 0.999 56 D CA 1.969 56.102 54.000 0.222 0.000 0.856 56 D CB -0.729 40.132 40.800 0.102 0.000 0.934 56 D HN 0.657 nan 8.370 nan 0.000 0.453 57 I N -2.775 117.830 120.570 0.057 0.000 2.916 57 I HA 0.063 4.231 4.170 -0.003 0.000 0.267 57 I C 2.149 178.252 176.117 -0.024 0.000 1.263 57 I CA 0.806 62.131 61.300 0.041 0.000 1.471 57 I CB -0.505 37.544 38.000 0.082 0.000 1.089 57 I HN 0.012 nan 8.210 nan 0.000 0.468 58 A N 1.719 124.409 122.820 -0.216 0.000 1.978 58 A HA -0.100 4.218 4.320 -0.003 0.000 0.220 58 A C 2.384 179.823 177.584 -0.243 0.000 1.170 58 A CA 2.085 53.659 52.037 -0.772 0.000 0.636 58 A CB -0.968 17.275 19.000 -1.261 0.000 0.810 58 A HN 0.381 nan 8.150 nan 0.000 0.448 59 V N -0.131 119.747 119.914 -0.060 0.000 2.255 59 V HA -0.296 3.822 4.120 -0.003 0.000 0.247 59 V C 3.058 179.158 176.094 0.011 0.000 1.051 59 V CA 2.129 64.406 62.300 -0.039 0.000 1.018 59 V CB -1.419 30.333 31.823 -0.118 0.000 0.641 59 V HN 0.617 nan 8.190 nan 0.000 0.445 60 A N -0.625 122.204 122.820 0.015 0.000 1.933 60 A HA -0.244 4.073 4.320 -0.003 0.000 0.218 60 A C 2.564 180.198 177.584 0.084 0.000 1.175 60 A CA 2.300 54.363 52.037 0.042 0.000 0.628 60 A CB -0.780 18.244 19.000 0.039 0.000 0.814 60 A HN 0.502 nan 8.150 nan 0.000 0.444 61 S N -0.648 115.125 115.700 0.121 0.000 2.368 61 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 61 S C 1.814 176.557 174.600 0.238 0.000 1.029 61 S CA 1.422 59.748 58.200 0.209 0.000 0.988 61 S CB -0.389 63.041 63.200 0.383 0.000 0.838 61 S HN 0.484 nan 8.310 nan 0.000 0.462 62 L N 0.954 122.323 121.223 0.242 0.000 2.341 62 L HA 0.194 4.532 4.340 -0.003 0.000 0.214 62 L C 2.815 179.864 176.870 0.298 0.000 1.115 62 L CA 0.614 55.671 54.840 0.361 0.000 0.820 62 L CB -0.611 41.670 42.059 0.369 0.000 0.944 62 L HN 0.360 nan 8.230 nan 0.000 0.452 63 A N 0.931 123.850 122.820 0.166 0.000 1.884 63 A HA -0.321 3.997 4.320 -0.003 0.000 0.219 63 A C 2.593 180.210 177.584 0.054 0.000 1.197 63 A CA 2.302 54.400 52.037 0.101 0.000 0.637 63 A CB -0.936 18.096 19.000 0.054 0.000 0.827 63 A HN 0.392 nan 8.150 nan 0.000 0.450 64 A N -0.392 122.445 122.820 0.029 0.000 1.869 64 A HA -0.276 4.042 4.320 -0.003 0.000 0.218 64 A C 2.130 179.639 177.584 -0.124 0.000 1.203 64 A CA 2.283 54.301 52.037 -0.032 0.000 0.638 64 A CB -0.577 18.409 19.000 -0.023 0.000 0.831 64 A HN 0.595 nan 8.150 nan 0.000 0.450 65 K N -2.695 117.570 120.400 -0.224 0.000 2.305 65 K HA -0.050 4.268 4.320 -0.003 0.000 0.199 65 K C 0.868 176.998 176.600 -0.783 0.000 1.047 65 K CA 1.093 57.012 56.287 -0.613 0.000 0.976 65 K CB -0.029 31.908 32.500 -0.937 0.000 0.765 65 K HN 0.784 nan 8.250 nan 0.000 0.474 66 W N 1.361 122.679 121.300 0.030 0.000 2.702 66 W HA 0.253 4.911 4.660 -0.004 0.000 0.369 66 W C 0.126 176.607 176.519 -0.062 0.000 0.987 66 W CA -0.865 56.462 57.345 -0.031 0.000 1.702 66 W CB 0.528 29.987 29.460 -0.002 0.000 1.138 66 W HN -0.232 nan 8.180 nan 0.000 0.552 67 K N 0.692 121.150 120.400 0.097 0.000 2.295 67 K HA 0.370 4.688 4.320 -0.003 0.000 0.270 67 K C 1.419 178.028 176.600 0.015 0.000 1.011 67 K CA 1.226 57.540 56.287 0.044 0.000 0.953 67 K CB 0.677 33.189 32.500 0.020 0.000 0.956 67 K HN 0.167 nan 8.250 nan 0.000 0.477 68 G N 2.132 110.934 108.800 0.003 0.000 2.245 68 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.264 68 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.264 68 G C -0.241 174.655 174.900 -0.007 0.000 0.985 68 G CA 0.236 45.332 45.100 -0.007 0.000 0.625 68 G HN 0.525 nan 8.290 nan 0.000 0.536 69 K N 1.591 121.992 120.400 0.003 0.000 2.218 69 K HA 0.503 4.821 4.320 -0.003 0.000 0.276 69 K C 0.941 177.513 176.600 -0.045 0.000 1.022 69 K CA 0.391 56.676 56.287 -0.003 0.000 0.946 69 K CB 1.412 33.939 32.500 0.044 0.000 1.000 69 K HN 0.633 nan 8.250 nan 0.000 0.468 70 S N 0.504 116.178 115.700 -0.043 0.000 2.617 70 S HA 0.112 4.580 4.470 -0.003 0.000 0.269 70 S C 1.174 175.723 174.600 -0.085 0.000 1.292 70 S CA -0.480 57.690 58.200 -0.051 0.000 1.010 70 S CB 1.259 64.441 63.200 -0.030 0.000 0.944 70 S HN 0.438 nan 8.310 nan 0.000 0.536 71 S N 1.667 117.324 115.700 -0.073 0.000 2.374 71 S HA -0.150 4.318 4.470 -0.003 0.000 0.227 71 S C 1.698 176.262 174.600 -0.060 0.000 1.037 71 S CA 1.916 60.069 58.200 -0.078 0.000 1.024 71 S CB -0.679 62.500 63.200 -0.035 0.000 0.861 71 S HN 0.864 nan 8.310 nan 0.000 0.456 72 E N 1.242 121.421 120.200 -0.035 0.000 2.110 72 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 72 E C 1.983 178.572 176.600 -0.018 0.000 0.988 72 E CA 1.083 57.472 56.400 -0.017 0.000 0.804 72 E CB -0.201 29.493 29.700 -0.010 0.000 0.745 72 E HN 0.646 nan 8.360 nan 0.000 0.458 73 E N 0.355 120.534 120.200 -0.035 0.000 2.072 73 E HA -0.119 4.229 4.350 -0.003 0.000 0.190 73 E C 1.945 178.504 176.600 -0.068 0.000 0.982 73 E CA 0.582 56.968 56.400 -0.023 0.000 0.803 73 E CB -0.018 29.677 29.700 -0.009 0.000 0.755 73 E HN 0.203 nan 8.360 nan 0.000 0.453 74 L N 0.620 121.717 121.223 -0.210 0.000 2.017 74 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 74 L C 2.708 179.484 176.870 -0.157 0.000 1.073 74 L CA 0.642 55.173 54.840 -0.515 0.000 0.745 74 L CB -0.510 40.934 42.059 -1.026 0.000 0.894 74 L HN 0.285 nan 8.230 nan 0.000 0.432 75 L N 0.826 122.060 121.223 0.020 0.000 2.081 75 L HA -0.243 4.095 4.340 -0.003 0.000 0.212 75 L C 2.394 179.395 176.870 0.217 0.000 1.080 75 L CA 2.052 57.030 54.840 0.229 0.000 0.754 75 L CB -0.561 41.566 42.059 0.112 0.000 0.893 75 L HN 0.472 nan 8.230 nan 0.000 0.433 76 E N -2.300 117.965 120.200 0.109 0.000 2.479 76 E HA 0.028 4.376 4.350 -0.003 0.000 0.193 76 E C -0.246 176.423 176.600 0.115 0.000 1.049 76 E CA 0.206 56.660 56.400 0.089 0.000 0.870 76 E CB -0.331 29.400 29.700 0.051 0.000 0.944 76 E HN 0.345 nan 8.360 nan 0.000 0.492 77 T N 1.827 116.466 114.554 0.142 0.000 2.853 77 T HA 0.278 4.626 4.350 -0.003 0.000 0.317 77 T C 1.072 175.887 174.700 0.193 0.000 1.059 77 T CA -0.495 61.691 62.100 0.144 0.000 0.954 77 T CB 1.070 70.007 68.868 0.115 0.000 0.994 77 T HN 0.120 nan 8.240 nan 0.000 0.479 78 L N 1.702 123.037 121.223 0.187 0.000 2.079 78 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 78 L C 2.481 179.448 176.870 0.162 0.000 1.081 78 L CA 1.291 56.241 54.840 0.183 0.000 0.752 78 L CB -0.315 41.797 42.059 0.089 0.000 0.896 78 L HN 0.555 nan 8.230 nan 0.000 0.433 79 D N -0.035 120.483 120.400 0.197 0.000 2.149 79 D HA -0.276 4.361 4.640 -0.003 0.000 0.198 79 D C 2.017 178.430 176.300 0.188 0.000 0.990 79 D CA 1.170 55.342 54.000 0.285 0.000 0.839 79 D CB -0.103 40.998 40.800 0.501 0.000 0.948 79 D HN 0.300 nan 8.370 nan 0.000 0.460 80 F N -0.420 119.220 119.950 -0.516 0.000 2.069 80 F HA -0.292 4.233 4.527 -0.003 0.000 0.298 80 F C 1.802 177.152 175.800 -0.751 0.000 1.113 80 F CA 1.446 58.631 58.000 -1.358 0.000 1.214 80 F CB -0.339 37.593 39.000 -1.781 0.000 0.978 80 F HN 0.019 nan 8.300 nan 0.000 0.474 81 Y N 0.333 120.356 120.300 -0.460 0.000 2.352 81 Y HA -0.109 4.438 4.550 -0.004 0.000 0.292 81 Y C 2.507 178.248 175.900 -0.266 0.000 1.136 81 Y CA 1.186 59.019 58.100 -0.445 0.000 1.227 81 Y CB -0.468 37.839 38.460 -0.255 0.000 0.991 81 Y HN -0.028 nan 8.280 nan 0.000 0.545 82 R N -0.011 120.466 120.500 -0.038 0.000 2.092 82 R HA -0.141 4.197 4.340 -0.003 0.000 0.231 82 R C 1.408 177.699 176.300 -0.014 0.000 1.119 82 R CA 1.492 57.593 56.100 0.003 0.000 0.970 82 R CB -0.298 30.039 30.300 0.062 0.000 0.864 82 R HN 0.362 nan 8.270 nan 0.000 0.440 83 D N 0.743 121.144 120.400 0.003 0.000 2.144 83 D HA -0.093 4.545 4.640 -0.003 0.000 0.200 83 D C 1.924 178.236 176.300 0.021 0.000 0.978 83 D CA 0.967 55.014 54.000 0.077 0.000 0.833 83 D CB -0.053 40.922 40.800 0.292 0.000 0.961 83 D HN 0.212 nan 8.370 nan 0.000 0.470 84 I N 0.574 121.070 120.570 -0.122 0.000 2.252 84 I HA -0.204 3.964 4.170 -0.003 0.000 0.245 84 I C 2.352 178.463 176.117 -0.010 0.000 1.102 84 I CA 0.678 61.972 61.300 -0.011 0.000 1.385 84 I CB -0.065 37.769 38.000 -0.277 0.000 1.064 84 I HN -0.058 nan 8.210 nan 0.000 0.414 85 I N -0.085 120.441 120.570 -0.074 0.000 2.202 85 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 85 I C 1.725 177.773 176.117 -0.114 0.000 1.091 85 I CA 1.374 62.629 61.300 -0.076 0.000 1.368 85 I CB -0.173 37.785 38.000 -0.071 0.000 1.058 85 I HN 0.068 nan 8.210 nan 0.000 0.410 86 S N 0.344 115.970 115.700 -0.124 0.000 2.575 86 S HA 0.263 4.731 4.470 -0.003 0.000 0.237 86 S C 0.719 175.166 174.600 -0.255 0.000 0.975 86 S CA -0.262 57.852 58.200 -0.145 0.000 0.960 86 S CB 0.223 63.386 63.200 -0.063 0.000 0.822 86 S HN 0.446 nan 8.310 nan 0.000 0.472 87 G N 3.305 111.820 108.800 -0.477 0.000 2.544 87 G HA2 0.271 4.229 3.960 -0.003 0.000 0.242 87 G HA3 0.271 4.229 3.960 -0.003 0.000 0.242 87 G C -2.294 172.031 174.900 -0.958 0.000 1.247 87 G CA -1.145 43.486 45.100 -0.782 0.000 0.840 87 G HN 0.081 nan 8.290 nan 0.000 0.578 88 P HA 0.184 nan 4.420 nan 0.000 0.231 88 P C -1.126 176.154 177.300 -0.032 0.000 1.756 88 P CA 0.112 63.099 63.100 -0.188 0.000 0.990 88 P CB -0.917 30.785 31.700 0.002 0.000 1.973 89 F N -2.894 117.096 119.950 0.066 0.000 2.703 89 F HA 0.520 5.045 4.527 -0.004 0.000 0.308 89 F C -0.568 175.288 175.800 0.094 0.000 1.126 89 F CA -1.937 56.109 58.000 0.077 0.000 0.959 89 F CB 0.852 39.905 39.000 0.089 0.000 1.297 89 F HN -0.209 nan 8.300 nan 0.000 0.441 90 E N 1.444 121.863 120.200 0.365 0.000 2.354 90 E HA 0.425 4.773 4.350 -0.003 0.000 0.269 90 E C -1.301 175.566 176.600 0.445 0.000 1.036 90 E CA -0.496 56.105 56.400 0.334 0.000 0.876 90 E CB 0.889 30.796 29.700 0.344 0.000 1.009 90 E HN 0.588 nan 8.360 nan 0.000 0.416 91 K N 2.740 123.320 120.400 0.300 0.000 2.259 91 K HA 0.448 4.765 4.320 -0.003 0.000 0.252 91 K C -1.301 175.363 176.600 0.107 0.000 0.936 91 K CA -0.741 55.681 56.287 0.225 0.000 0.810 91 K CB 1.637 34.230 32.500 0.155 0.000 1.143 91 K HN 0.224 nan 8.250 nan 0.000 0.427 92 L N 3.666 124.868 121.223 -0.035 0.000 2.349 92 L HA 0.561 4.899 4.340 -0.003 0.000 0.278 92 L C -1.699 175.243 176.870 0.119 0.000 0.996 92 L CA -0.602 54.175 54.840 -0.105 0.000 0.825 92 L CB 0.973 42.633 42.059 -0.666 0.000 1.243 92 L HN 0.554 nan 8.230 nan 0.000 0.412 93 I N 5.192 125.884 120.570 0.204 0.000 2.362 93 I HA 0.533 4.701 4.170 -0.003 0.000 0.289 93 I C -0.124 176.136 176.117 0.237 0.000 0.994 93 I CA -0.285 61.160 61.300 0.242 0.000 1.158 93 I CB 1.371 39.520 38.000 0.248 0.000 1.315 93 I HN 0.478 nan 8.210 nan 0.000 0.451 94 R N 4.743 125.355 120.500 0.186 0.000 2.360 94 R HA 0.674 5.012 4.340 -0.003 0.000 0.318 94 R C -0.589 175.727 176.300 0.027 0.000 0.950 94 R CA -0.525 55.507 56.100 -0.114 0.000 0.837 94 R CB 1.557 31.747 30.300 -0.183 0.000 1.165 94 R HN 0.843 nan 8.270 nan 0.000 0.458 95 G N 1.823 110.551 108.800 -0.120 0.000 2.368 95 G HA2 0.373 4.331 3.960 -0.003 0.000 0.320 95 G HA3 0.373 4.331 3.960 -0.003 0.000 0.320 95 G C -0.983 173.808 174.900 -0.182 0.000 1.158 95 G CA -0.237 44.836 45.100 -0.044 0.000 0.912 95 G HN 0.489 nan 8.290 nan 0.000 0.456 96 S N 1.470 117.142 115.700 -0.047 0.000 2.552 96 S HA 0.408 4.875 4.470 -0.003 0.000 0.314 96 S C -0.093 174.492 174.600 -0.025 0.000 1.099 96 S CA -0.756 57.400 58.200 -0.073 0.000 1.070 96 S CB 1.595 64.760 63.200 -0.060 0.000 0.998 96 S HN 0.494 nan 8.310 nan 0.000 0.474 97 K N 2.051 122.423 120.400 -0.046 0.000 2.382 97 K HA 0.304 4.622 4.320 -0.003 0.000 0.275 97 K C 0.729 177.346 176.600 0.028 0.000 1.009 97 K CA 0.156 56.446 56.287 0.005 0.000 0.970 97 K CB 0.208 32.732 32.500 0.041 0.000 0.934 97 K HN 0.529 nan 8.250 nan 0.000 0.479 98 I N 1.043 121.629 120.570 0.026 0.000 3.039 98 I HA 0.051 4.218 4.170 -0.003 0.000 0.270 98 I C 0.494 176.580 176.117 -0.052 0.000 1.150 98 I CA 0.307 61.599 61.300 -0.014 0.000 1.448 98 I CB 0.319 38.298 38.000 -0.036 0.000 1.197 98 I HN 0.313 nan 8.210 nan 0.000 0.450 99 R N 1.420 121.885 120.500 -0.058 0.000 2.637 99 R HA 0.305 4.643 4.340 -0.003 0.000 0.291 99 R C -0.407 175.952 176.300 0.097 0.000 0.963 99 R CA -0.649 55.406 56.100 -0.075 0.000 0.901 99 R CB 2.047 32.120 30.300 -0.379 0.000 1.160 99 R HN 0.028 nan 8.270 nan 0.000 0.457 100 E N 3.331 123.589 120.200 0.098 0.000 2.366 100 E HA 0.092 4.439 4.350 -0.003 0.000 0.266 100 E C -1.068 175.661 176.600 0.215 0.000 1.015 100 E CA 0.165 56.652 56.400 0.145 0.000 0.906 100 E CB 0.492 30.249 29.700 0.095 0.000 0.979 100 E HN 0.319 nan 8.360 nan 0.000 0.443 101 L N 3.807 125.182 121.223 0.253 0.000 2.408 101 L HA 0.315 4.653 4.340 -0.003 0.000 0.268 101 L C -0.024 177.028 176.870 0.304 0.000 0.986 101 L CA -0.933 54.071 54.840 0.273 0.000 0.820 101 L CB 2.130 44.371 42.059 0.303 0.000 1.303 101 L HN 0.630 nan 8.230 nan 0.000 0.411 102 S N 0.744 116.573 115.700 0.214 0.000 2.624 102 S HA 0.296 4.764 4.470 -0.003 0.000 0.263 102 S C 1.190 175.957 174.600 0.279 0.000 1.287 102 S CA -0.011 58.281 58.200 0.154 0.000 0.990 102 S CB 1.502 64.750 63.200 0.080 0.000 0.950 102 S HN 0.789 nan 8.310 nan 0.000 0.561 103 G N 1.114 110.017 108.800 0.171 0.000 2.446 103 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.217 103 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.217 103 G C -1.084 174.003 174.900 0.311 0.000 1.168 103 G CA 0.771 46.090 45.100 0.365 0.000 0.771 103 G HN 0.651 nan 8.290 nan 0.000 0.551 104 P HA -0.014 nan 4.420 nan 0.000 0.216 104 P C 1.678 179.019 177.300 0.068 0.000 1.153 104 P CA 1.257 64.419 63.100 0.105 0.000 0.848 104 P CB 0.042 31.784 31.700 0.070 0.000 0.787 105 E N -1.707 118.547 120.200 0.090 0.000 2.031 105 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 105 E C 2.058 178.671 176.600 0.022 0.000 0.994 105 E CA 1.107 57.533 56.400 0.045 0.000 0.800 105 E CB -0.681 29.059 29.700 0.067 0.000 0.752 105 E HN 0.279 nan 8.360 nan 0.000 0.447 106 Y N 1.809 122.109 120.300 0.001 0.000 2.114 106 Y HA -0.257 4.291 4.550 -0.003 0.000 0.284 106 Y C 2.613 178.427 175.900 -0.143 0.000 1.143 106 Y CA 1.944 60.009 58.100 -0.059 0.000 1.135 106 Y CB -0.516 37.939 38.460 -0.008 0.000 0.980 106 Y HN 0.037 nan 8.280 nan 0.000 0.499 107 S N 0.567 116.082 115.700 -0.307 0.000 2.419 107 S HA -0.248 4.220 4.470 -0.003 0.000 0.233 107 S C 2.196 176.636 174.600 -0.266 0.000 1.016 107 S CA 1.137 59.051 58.200 -0.477 0.000 0.974 107 S CB -0.714 62.199 63.200 -0.479 0.000 0.786 107 S HN 0.597 nan 8.310 nan 0.000 0.492 108 R N 1.597 121.989 120.500 -0.180 0.000 2.094 108 R HA -0.123 4.215 4.340 -0.003 0.000 0.239 108 R C 2.061 178.248 176.300 -0.188 0.000 1.137 108 R CA 1.683 57.702 56.100 -0.135 0.000 0.943 108 R CB -0.186 30.056 30.300 -0.098 0.000 0.850 108 R HN 0.300 nan 8.270 nan 0.000 0.433 109 K N 0.052 120.304 120.400 -0.247 0.000 2.057 109 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 109 K C 2.168 178.604 176.600 -0.273 0.000 1.050 109 K CA 1.140 57.281 56.287 -0.244 0.000 0.935 109 K CB -0.472 31.875 32.500 -0.256 0.000 0.715 109 K HN 0.125 nan 8.250 nan 0.000 0.439 110 V N 2.096 121.783 119.914 -0.378 0.000 2.287 110 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 110 V C 2.502 178.412 176.094 -0.307 0.000 1.053 110 V CA 1.776 63.872 62.300 -0.339 0.000 1.027 110 V CB -0.495 31.115 31.823 -0.355 0.000 0.646 110 V HN 0.285 nan 8.190 nan 0.000 0.447 111 M N -0.702 118.719 119.600 -0.298 0.000 2.159 111 M HA -0.211 4.267 4.480 -0.003 0.000 0.263 111 M C 2.196 178.356 176.300 -0.233 0.000 1.063 111 M CA 1.841 56.957 55.300 -0.306 0.000 1.110 111 M CB -0.627 31.862 32.600 -0.185 0.000 1.374 111 M HN 0.401 nan 8.290 nan 0.000 0.411 112 E N 0.613 120.697 120.200 -0.194 0.000 2.038 112 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 112 E C 1.771 178.266 176.600 -0.176 0.000 1.000 112 E CA 1.366 57.664 56.400 -0.170 0.000 0.803 112 E CB -0.221 29.392 29.700 -0.145 0.000 0.750 112 E HN 0.492 nan 8.360 nan 0.000 0.448 113 N N 0.379 118.975 118.700 -0.172 0.000 2.166 113 N HA -0.129 4.609 4.740 -0.003 0.000 0.186 113 N C 1.813 177.243 175.510 -0.134 0.000 1.019 113 N CA 0.914 53.878 53.050 -0.144 0.000 0.856 113 N CB -0.658 37.743 38.487 -0.144 0.000 0.993 113 N HN 0.200 nan 8.380 nan 0.000 0.426 114 C N -0.112 119.078 119.300 -0.183 0.000 2.446 114 C HA 0.019 4.477 4.460 -0.003 0.000 0.277 114 C C 2.807 177.708 174.990 -0.148 0.000 1.275 114 C CA 0.257 59.181 59.018 -0.156 0.000 1.727 114 C CB -0.845 26.737 27.740 -0.263 0.000 2.010 114 C HN 0.225 nan 8.230 nan 0.000 0.486 115 V N 1.414 121.178 119.914 -0.250 0.000 2.343 115 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 115 V C 2.695 178.552 176.094 -0.396 0.000 1.051 115 V CA 2.194 64.226 62.300 -0.447 0.000 1.036 115 V CB -1.288 30.245 31.823 -0.484 0.000 0.654 115 V HN 0.600 nan 8.190 nan 0.000 0.451 116 A N -0.189 122.484 122.820 -0.244 0.000 1.877 116 A HA -0.312 4.006 4.320 -0.003 0.000 0.216 116 A C 2.130 179.628 177.584 -0.143 0.000 1.186 116 A CA 2.409 54.334 52.037 -0.187 0.000 0.620 116 A CB -0.876 18.043 19.000 -0.136 0.000 0.822 116 A HN 0.758 nan 8.150 nan 0.000 0.443 117 H N 0.126 119.103 119.070 -0.155 0.000 2.267 117 H HA -0.086 4.468 4.556 -0.004 0.000 0.297 117 H C 1.741 177.021 175.328 -0.081 0.000 1.080 117 H CA 2.157 58.147 56.048 -0.096 0.000 1.278 117 H CB -0.468 29.250 29.762 -0.074 0.000 1.365 117 H HN 0.338 nan 8.280 nan 0.000 0.489 118 L N 0.168 121.224 121.223 -0.279 0.000 2.013 118 L HA -0.225 4.112 4.340 -0.003 0.000 0.212 118 L C 2.651 179.415 176.870 -0.177 0.000 1.073 118 L CA 1.986 56.688 54.840 -0.230 0.000 0.753 118 L CB -0.441 41.621 42.059 0.006 0.000 0.890 118 L HN 0.317 nan 8.230 nan 0.000 0.432 119 K N -0.653 119.623 120.400 -0.205 0.000 2.057 119 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 119 K C 2.412 178.934 176.600 -0.130 0.000 1.050 119 K CA 1.458 57.670 56.287 -0.125 0.000 0.935 119 K CB -0.255 32.138 32.500 -0.178 0.000 0.715 119 K HN 0.176 nan 8.250 nan 0.000 0.439 120 S N 1.199 116.790 115.700 -0.181 0.000 2.365 120 S HA -0.126 4.341 4.470 -0.003 0.000 0.225 120 S C 1.828 176.344 174.600 -0.140 0.000 1.039 120 S CA 1.714 59.818 58.200 -0.160 0.000 1.033 120 S CB -0.233 62.864 63.200 -0.172 0.000 0.887 120 S HN 0.229 nan 8.310 nan 0.000 0.447 121 V N -1.463 118.323 119.914 -0.213 0.000 3.577 121 V HA 0.578 4.696 4.120 -0.003 0.000 0.294 121 V C 1.308 177.348 176.094 -0.090 0.000 1.317 121 V CA 0.332 62.543 62.300 -0.148 0.000 1.169 121 V CB -1.004 30.689 31.823 -0.217 0.000 1.011 121 V HN 0.737 nan 8.190 nan 0.000 0.426 122 G N 1.466 110.223 108.800 -0.072 0.000 2.198 122 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.260 122 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.260 122 G C 0.393 175.288 174.900 -0.008 0.000 1.025 122 G CA 0.761 45.844 45.100 -0.028 0.000 0.769 122 G HN 1.559 nan 8.290 nan 0.000 0.507 123 T N -3.418 111.132 114.554 -0.006 0.000 3.514 123 T HA 0.510 4.858 4.350 -0.003 0.000 0.259 123 T C -0.585 174.173 174.700 0.096 0.000 1.466 123 T CA -0.690 61.423 62.100 0.021 0.000 1.562 123 T CB 0.504 69.375 68.868 0.005 0.000 0.924 123 T HN 0.829 nan 8.240 nan 0.000 0.678 124 Y N 1.344 121.613 120.300 -0.052 0.000 2.662 124 Y HA 0.643 5.190 4.550 -0.004 0.000 0.358 124 Y C 0.348 176.230 175.900 -0.029 0.000 1.041 124 Y CA -1.133 56.941 58.100 -0.044 0.000 1.184 124 Y CB 0.563 38.990 38.460 -0.056 0.000 1.114 124 Y HN 0.612 nan 8.280 nan 0.000 0.650 125 G N 1.477 110.123 108.800 -0.258 0.000 2.671 125 G HA2 0.126 4.084 3.960 -0.003 0.000 0.275 125 G HA3 0.126 4.084 3.960 -0.003 0.000 0.275 125 G C 0.260 174.959 174.900 -0.334 0.000 1.368 125 G CA -0.373 44.588 45.100 -0.232 0.000 1.044 125 G HN 0.358 nan 8.290 nan 0.000 0.543 126 D N -0.076 120.205 120.400 -0.199 0.000 2.123 126 D HA -0.140 4.498 4.640 -0.003 0.000 0.196 126 D C 2.697 178.903 176.300 -0.155 0.000 0.992 126 D CA 1.599 55.498 54.000 -0.169 0.000 0.833 126 D CB -0.481 40.264 40.800 -0.092 0.000 0.954 126 D HN 0.339 nan 8.370 nan 0.000 0.455 127 A N 1.034 123.785 122.820 -0.116 0.000 1.883 127 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 127 A C 2.113 179.646 177.584 -0.085 0.000 1.186 127 A CA 1.803 53.797 52.037 -0.073 0.000 0.624 127 A CB -0.522 18.452 19.000 -0.043 0.000 0.822 127 A HN 0.090 nan 8.150 nan 0.000 0.444 128 E N -0.052 120.057 120.200 -0.151 0.000 2.106 128 E HA 0.034 4.382 4.350 -0.003 0.000 0.192 128 E C 2.207 178.711 176.600 -0.160 0.000 0.984 128 E CA 1.217 57.543 56.400 -0.123 0.000 0.806 128 E CB -0.488 29.149 29.700 -0.104 0.000 0.750 128 E HN 0.584 nan 8.360 nan 0.000 0.458 129 A N 0.978 123.557 122.820 -0.400 0.000 1.877 129 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 129 A C 1.987 179.553 177.584 -0.030 0.000 1.186 129 A CA 1.626 53.518 52.037 -0.241 0.000 0.620 129 A CB -0.472 18.343 19.000 -0.309 0.000 0.822 129 A HN 0.207 nan 8.150 nan 0.000 0.443 130 E N -0.250 119.925 120.200 -0.042 0.000 2.110 130 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 130 E C 2.269 178.910 176.600 0.068 0.000 0.988 130 E CA 0.926 57.336 56.400 0.018 0.000 0.804 130 E CB -0.278 29.424 29.700 0.004 0.000 0.745 130 E HN 0.624 nan 8.360 nan 0.000 0.458 131 A N 1.019 123.880 122.820 0.068 0.000 1.933 131 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 131 A C 2.093 179.796 177.584 0.197 0.000 1.175 131 A CA 1.181 53.294 52.037 0.127 0.000 0.628 131 A CB -0.234 18.832 19.000 0.110 0.000 0.814 131 A HN 0.115 nan 8.150 nan 0.000 0.444 132 M N -0.923 118.775 119.600 0.165 0.000 2.229 132 M HA -0.101 4.377 4.480 -0.003 0.000 0.264 132 M C 2.156 178.603 176.300 0.245 0.000 1.063 132 M CA 1.604 57.013 55.300 0.182 0.000 1.114 132 M CB -1.123 31.564 32.600 0.145 0.000 1.387 132 M HN 0.590 nan 8.290 nan 0.000 0.420 133 Q N 0.913 120.825 119.800 0.188 0.000 2.123 133 Q HA -0.113 4.225 4.340 -0.003 0.000 0.199 133 Q C 1.958 178.084 176.000 0.209 0.000 0.966 133 Q CA 1.736 57.643 55.803 0.174 0.000 0.845 133 Q CB -0.220 28.587 28.738 0.114 0.000 0.907 133 Q HN 0.473 nan 8.270 nan 0.000 0.439 134 K N -1.038 119.487 120.400 0.208 0.000 2.097 134 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 134 K C 1.910 178.685 176.600 0.291 0.000 1.050 134 K CA 1.116 57.525 56.287 0.202 0.000 0.938 134 K CB -0.352 32.248 32.500 0.168 0.000 0.718 134 K HN 0.278 nan 8.250 nan 0.000 0.442 135 F N 1.208 121.286 119.950 0.212 0.000 2.069 135 F HA -0.235 4.291 4.527 -0.003 0.000 0.298 135 F C 2.108 178.157 175.800 0.415 0.000 1.113 135 F CA 1.861 60.056 58.000 0.325 0.000 1.214 135 F CB -0.489 38.683 39.000 0.287 0.000 0.978 135 F HN 0.106 nan 8.300 nan 0.000 0.474 136 A N -0.193 122.972 122.820 0.575 0.000 1.892 136 A HA -0.279 4.038 4.320 -0.003 0.000 0.218 136 A C 2.003 179.773 177.584 0.309 0.000 1.188 136 A CA 2.063 54.347 52.037 0.412 0.000 0.631 136 A CB -1.055 18.106 19.000 0.268 0.000 0.822 136 A HN 0.488 nan 8.150 nan 0.000 0.447 137 E N -0.231 120.110 120.200 0.234 0.000 2.085 137 E HA -0.098 4.249 4.350 -0.003 0.000 0.194 137 E C 2.122 178.802 176.600 0.133 0.000 0.994 137 E CA 1.413 57.906 56.400 0.155 0.000 0.801 137 E CB -0.425 29.348 29.700 0.123 0.000 0.743 137 E HN 0.557 nan 8.360 nan 0.000 0.453 138 A N -0.824 122.089 122.820 0.155 0.000 2.019 138 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 138 A C 1.805 179.357 177.584 -0.052 0.000 1.164 138 A CA 1.097 53.188 52.037 0.091 0.000 0.644 138 A CB -0.595 18.447 19.000 0.070 0.000 0.805 138 A HN 0.304 nan 8.150 nan 0.000 0.449 139 F N -0.231 119.701 119.950 -0.029 0.000 2.569 139 F HA 0.097 4.622 4.527 -0.002 0.000 0.295 139 F C 2.100 177.791 175.800 -0.182 0.000 1.115 139 F CA 0.828 58.715 58.000 -0.190 0.000 1.450 139 F CB 0.045 39.064 39.000 0.033 0.000 1.107 139 F HN 0.080 nan 8.300 nan 0.000 0.563 140 K N 0.461 120.913 120.400 0.088 0.000 2.074 140 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 140 K C -0.736 175.831 176.600 -0.055 0.000 1.048 140 K CA 1.577 57.883 56.287 0.031 0.000 0.926 140 K CB -1.385 31.142 32.500 0.045 0.000 0.713 140 K HN 0.247 nan 8.250 nan 0.000 0.444 141 P HA 0.068 nan 4.420 nan 0.000 0.257 141 P C -0.404 176.753 177.300 -0.238 0.000 1.281 141 P CA 0.401 63.419 63.100 -0.137 0.000 0.826 141 P CB 0.289 31.926 31.700 -0.105 0.000 1.237 142 V N 0.839 120.536 119.914 -0.362 0.000 2.667 142 V HA 0.448 4.566 4.120 -0.003 0.000 0.308 142 V C -0.069 175.713 176.094 -0.520 0.000 1.048 142 V CA -0.675 61.277 62.300 -0.580 0.000 0.928 142 V CB 1.745 32.894 31.823 -1.124 0.000 1.004 142 V HN 0.020 nan 8.190 nan 0.000 0.444 143 N N 1.335 119.693 118.700 -0.570 0.000 2.225 143 N HA 0.570 5.308 4.740 -0.003 0.000 0.298 143 N C -1.582 173.621 175.510 -0.511 0.000 1.076 143 N CA -0.555 52.267 53.050 -0.380 0.000 0.792 143 N CB 1.596 39.982 38.487 -0.170 0.000 1.498 143 N HN 0.439 nan 8.380 nan 0.000 0.474 144 F N 3.471 123.407 119.950 -0.024 0.000 2.363 144 F HA 0.424 4.949 4.527 -0.003 0.000 0.366 144 F C -1.833 173.966 175.800 -0.002 0.000 1.083 144 F CA -1.527 56.458 58.000 -0.026 0.000 1.176 144 F CB 1.287 40.255 39.000 -0.053 0.000 1.432 144 F HN 0.246 nan 8.300 nan 0.000 0.482 145 P HA 0.171 nan 4.420 nan 0.000 0.274 145 P C -2.680 174.676 177.300 0.093 0.000 1.256 145 P CA -1.796 61.356 63.100 0.087 0.000 0.795 145 P CB 0.248 31.973 31.700 0.041 0.000 1.038 146 P HA -0.036 nan 4.420 nan 0.000 0.263 146 P C 1.126 178.452 177.300 0.043 0.000 1.175 146 P CA 1.898 65.024 63.100 0.044 0.000 0.761 146 P CB -0.415 31.297 31.700 0.020 0.000 0.794 147 G N 1.755 110.577 108.800 0.037 0.000 2.284 147 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.247 147 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.247 147 G C 0.519 175.447 174.900 0.047 0.000 1.012 147 G CA 0.062 45.179 45.100 0.029 0.000 0.618 147 G HN 0.860 nan 8.290 nan 0.000 0.521 148 A N 0.007 122.883 122.820 0.093 0.000 2.425 148 A HA 0.700 5.018 4.320 -0.003 0.000 0.242 148 A C 0.641 178.327 177.584 0.169 0.000 1.077 148 A CA 1.412 53.549 52.037 0.168 0.000 0.781 148 A CB 0.464 19.610 19.000 0.242 0.000 1.020 148 A HN 1.293 nan 8.150 nan 0.000 0.494 149 S N -0.853 114.973 115.700 0.209 0.000 2.595 149 S HA 0.610 5.078 4.470 -0.003 0.000 0.281 149 S C -0.979 173.703 174.600 0.137 0.000 1.117 149 S CA -0.540 57.659 58.200 -0.002 0.000 0.873 149 S CB 1.776 64.845 63.200 -0.218 0.000 1.108 149 S HN 1.277 nan 8.310 nan 0.000 0.477 150 V N 2.345 122.125 119.914 -0.223 0.000 2.540 150 V HA 0.715 4.832 4.120 -0.003 0.000 0.302 150 V C -2.012 173.805 176.094 -0.461 0.000 1.035 150 V CA -0.644 61.570 62.300 -0.144 0.000 0.873 150 V CB 0.977 32.647 31.823 -0.256 0.000 0.992 150 V HN 0.783 nan 8.190 nan 0.000 0.428 151 F N 6.472 126.241 119.950 -0.302 0.000 2.449 151 F HA 0.579 5.105 4.527 -0.003 0.000 0.342 151 F C -0.705 174.909 175.800 -0.311 0.000 1.127 151 F CA -0.454 57.412 58.000 -0.224 0.000 0.975 151 F CB 1.677 40.570 39.000 -0.178 0.000 1.146 151 F HN 0.433 nan 8.300 nan 0.000 0.444 152 Y N 2.638 123.028 120.300 0.150 0.000 2.342 152 Y HA 0.419 4.967 4.550 -0.003 0.000 0.338 152 Y C 0.228 176.189 175.900 0.102 0.000 0.965 152 Y CA -0.789 57.390 58.100 0.131 0.000 1.159 152 Y CB 1.218 39.779 38.460 0.168 0.000 1.157 152 Y HN 0.426 nan 8.280 nan 0.000 0.486 153 R N 3.623 124.244 120.500 0.202 0.000 2.215 153 R HA 0.207 4.545 4.340 -0.003 0.000 0.337 153 R C -0.713 175.684 176.300 0.161 0.000 1.010 153 R CA -0.465 55.722 56.100 0.144 0.000 0.871 153 R CB 0.616 30.972 30.300 0.093 0.000 1.134 153 R HN 0.718 nan 8.270 nan 0.000 0.477 154 Q N 3.453 123.348 119.800 0.157 0.000 2.406 154 Q HA 0.106 4.444 4.340 -0.003 0.000 0.242 154 Q C -0.944 175.126 176.000 0.116 0.000 1.036 154 Q CA -0.163 55.717 55.803 0.129 0.000 0.904 154 Q CB 1.234 30.031 28.738 0.099 0.000 1.244 154 Q HN 0.577 nan 8.270 nan 0.000 0.478 155 S N 4.611 120.372 115.700 0.101 0.000 2.545 155 S HA 0.304 4.772 4.470 -0.003 0.000 0.275 155 S C -1.514 173.115 174.600 0.049 0.000 1.299 155 S CA -1.429 56.822 58.200 0.086 0.000 1.048 155 S CB 0.901 64.147 63.200 0.077 0.000 0.938 155 S HN 0.609 nan 8.310 nan 0.000 0.496 156 P HA 0.010 nan 4.420 nan 0.000 0.230 156 P C -0.025 177.276 177.300 0.001 0.000 1.158 156 P CA 0.646 63.736 63.100 -0.017 0.000 0.769 156 P CB 0.026 31.701 31.700 -0.041 0.000 0.807 157 D N 0.120 120.533 120.400 0.023 0.000 2.323 157 D HA 0.138 4.776 4.640 -0.003 0.000 0.239 157 D C 1.366 177.683 176.300 0.028 0.000 1.129 157 D CA 0.522 54.537 54.000 0.024 0.000 0.865 157 D CB -0.540 40.278 40.800 0.030 0.000 0.913 157 D HN 0.188 nan 8.370 nan 0.000 0.517 158 G N 1.212 110.030 108.800 0.030 0.000 2.182 158 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.248 158 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.248 158 G C 0.120 175.052 174.900 0.054 0.000 1.042 158 G CA -0.258 44.865 45.100 0.038 0.000 0.775 158 G HN 0.377 nan 8.290 nan 0.000 0.501 159 I N -0.608 120.000 120.570 0.063 0.000 2.647 159 I HA 0.584 4.752 4.170 -0.003 0.000 0.295 159 I C -0.554 175.623 176.117 0.100 0.000 1.078 159 I CA -1.265 60.081 61.300 0.077 0.000 1.048 159 I CB 2.079 40.117 38.000 0.063 0.000 1.239 159 I HN 0.052 nan 8.210 nan 0.000 0.421 160 L N 5.040 126.340 121.223 0.129 0.000 2.316 160 L HA 0.704 5.042 4.340 -0.003 0.000 0.280 160 L C -0.035 176.922 176.870 0.146 0.000 1.006 160 L CA 0.058 55.002 54.840 0.173 0.000 0.836 160 L CB 1.334 43.545 42.059 0.254 0.000 1.221 160 L HN 0.620 nan 8.230 nan 0.000 0.418 161 G N 5.977 114.842 108.800 0.109 0.000 2.338 161 G HA2 0.543 4.501 3.960 -0.003 0.000 0.298 161 G HA3 0.543 4.501 3.960 -0.003 0.000 0.298 161 G C -0.967 173.915 174.900 -0.031 0.000 1.140 161 G CA -0.542 44.576 45.100 0.029 0.000 0.860 161 G HN 0.583 nan 8.290 nan 0.000 0.470 162 L N 2.022 123.144 121.223 -0.170 0.000 2.305 162 L HA 0.504 4.842 4.340 -0.003 0.000 0.284 162 L C 0.020 176.466 176.870 -0.706 0.000 1.013 162 L CA -0.495 54.073 54.840 -0.452 0.000 0.819 162 L CB 1.839 43.577 42.059 -0.534 0.000 1.227 162 L HN 0.394 nan 8.230 nan 0.000 0.417 163 S N 2.521 117.763 115.700 -0.764 0.000 2.526 163 S HA 0.748 5.216 4.470 -0.003 0.000 0.293 163 S C -0.916 173.259 174.600 -0.709 0.000 1.092 163 S CA -0.498 57.307 58.200 -0.658 0.000 0.980 163 S CB 1.557 64.584 63.200 -0.290 0.000 1.048 163 S HN 0.289 nan 8.310 nan 0.000 0.483 164 F N 1.082 121.022 119.950 -0.017 0.000 2.540 164 F HA 0.668 5.193 4.527 -0.004 0.000 0.317 164 F C 0.457 176.296 175.800 0.064 0.000 1.104 164 F CA -0.706 57.316 58.000 0.037 0.000 0.913 164 F CB 2.019 40.939 39.000 -0.133 0.000 1.170 164 F HN 0.487 nan 8.300 nan 0.000 0.450 165 S N 2.449 118.352 115.700 0.338 0.000 2.542 165 S HA 0.527 4.994 4.470 -0.003 0.000 0.293 165 S C -2.243 172.452 174.600 0.159 0.000 1.089 165 S CA -1.791 56.540 58.200 0.218 0.000 0.961 165 S CB 1.908 65.291 63.200 0.305 0.000 1.062 165 S HN 0.305 nan 8.310 nan 0.000 0.483 166 P HA 0.106 nan 4.420 nan 0.000 0.225 166 P C -0.456 176.883 177.300 0.066 0.000 1.156 166 P CA 0.900 64.028 63.100 0.047 0.000 0.787 166 P CB 0.038 31.750 31.700 0.018 0.000 0.802 167 D N -3.166 117.284 120.400 0.083 0.000 3.224 167 D HA 0.114 4.752 4.640 -0.003 0.000 0.268 167 D C 0.711 177.069 176.300 0.096 0.000 1.310 167 D CA -0.223 53.819 54.000 0.070 0.000 1.035 167 D CB -0.833 39.993 40.800 0.043 0.000 1.293 167 D HN -0.203 nan 8.370 nan 0.000 0.630 168 T N -2.645 111.948 114.554 0.065 0.000 3.107 168 T HA 0.197 4.545 4.350 -0.003 0.000 0.249 168 T C 0.666 175.479 174.700 0.189 0.000 1.096 168 T CA 0.091 62.233 62.100 0.071 0.000 1.012 168 T CB -0.797 68.048 68.868 -0.039 0.000 0.977 168 T HN 0.482 nan 8.240 nan 0.000 0.527 169 S N 1.581 117.360 115.700 0.132 0.000 2.565 169 S HA 0.497 4.964 4.470 -0.003 0.000 0.276 169 S C 0.164 174.753 174.600 -0.020 0.000 1.326 169 S CA -1.000 57.235 58.200 0.059 0.000 1.045 169 S CB 0.074 63.274 63.200 0.000 0.000 0.918 169 S HN 0.415 nan 8.310 nan 0.000 0.505 170 I N 3.867 124.263 120.570 -0.291 0.000 2.533 170 I HA 0.199 4.367 4.170 -0.003 0.000 0.284 170 I C -1.826 173.995 176.117 -0.494 0.000 1.109 170 I CA -1.793 58.996 61.300 -0.851 0.000 1.412 170 I CB -0.050 37.489 38.000 -0.767 0.000 1.396 170 I HN 0.483 nan 8.210 nan 0.000 0.543 171 P HA 0.086 nan 4.420 nan 0.000 0.272 171 P C 0.292 177.454 177.300 -0.230 0.000 1.223 171 P CA -0.261 62.690 63.100 -0.248 0.000 0.784 171 P CB 0.891 32.486 31.700 -0.176 0.000 0.923 172 E N 0.900 121.011 120.200 -0.148 0.000 2.106 172 E HA -0.081 4.267 4.350 -0.003 0.000 0.192 172 E C 0.235 176.769 176.600 -0.110 0.000 0.984 172 E CA 1.413 57.743 56.400 -0.118 0.000 0.806 172 E CB 0.136 29.787 29.700 -0.082 0.000 0.750 172 E HN 0.523 nan 8.360 nan 0.000 0.458 173 K N 0.712 121.047 120.400 -0.109 0.000 2.328 173 K HA 0.357 4.675 4.320 -0.003 0.000 0.246 173 K C -0.267 176.257 176.600 -0.127 0.000 0.955 173 K CA -0.493 55.735 56.287 -0.097 0.000 0.817 173 K CB 1.946 34.404 32.500 -0.070 0.000 1.208 173 K HN -0.114 nan 8.250 nan 0.000 0.432 174 E N 0.343 120.470 120.200 -0.122 0.000 2.277 174 E HA 0.198 4.546 4.350 -0.003 0.000 0.274 174 E C 0.311 176.820 176.600 -0.151 0.000 1.022 174 E CA -0.363 55.938 56.400 -0.166 0.000 0.853 174 E CB 1.501 31.117 29.700 -0.139 0.000 1.086 174 E HN 0.711 nan 8.360 nan 0.000 0.397 175 A N 2.083 124.767 122.820 -0.228 0.000 2.016 175 A HA 0.296 4.614 4.320 -0.003 0.000 0.217 175 A C 0.709 178.239 177.584 -0.090 0.000 1.162 175 A CA 1.266 53.223 52.037 -0.134 0.000 0.662 175 A CB 0.167 19.107 19.000 -0.100 0.000 0.812 175 A HN 0.572 nan 8.150 nan 0.000 0.450 176 A N -1.652 121.089 122.820 -0.132 0.000 2.601 176 A HA 0.652 4.970 4.320 -0.003 0.000 0.291 176 A C -1.609 175.951 177.584 -0.041 0.000 1.075 176 A CA -0.484 51.519 52.037 -0.057 0.000 0.671 176 A CB 0.523 19.509 19.000 -0.023 0.000 1.277 176 A HN 0.291 nan 8.150 nan 0.000 0.417 177 L N 1.865 123.094 121.223 0.009 0.000 2.372 177 L HA 0.446 4.784 4.340 -0.003 0.000 0.274 177 L C -1.081 175.835 176.870 0.076 0.000 0.988 177 L CA -0.617 54.245 54.840 0.036 0.000 0.833 177 L CB 1.673 43.749 42.059 0.028 0.000 1.236 177 L HN 0.526 nan 8.230 nan 0.000 0.410 178 I N 3.048 123.688 120.570 0.117 0.000 2.291 178 I HA 0.180 4.348 4.170 -0.003 0.000 0.290 178 I C 0.357 176.547 176.117 0.121 0.000 1.050 178 I CA -0.196 61.196 61.300 0.154 0.000 1.245 178 I CB 0.946 39.100 38.000 0.256 0.000 1.405 178 I HN 0.644 nan 8.210 nan 0.000 0.478 179 E N 6.332 126.587 120.200 0.092 0.000 1.924 179 E HA 0.229 4.577 4.350 -0.003 0.000 0.261 179 E C -0.180 176.460 176.600 0.066 0.000 1.088 179 E CA -0.213 56.230 56.400 0.071 0.000 0.909 179 E CB 0.693 30.425 29.700 0.053 0.000 1.112 179 E HN 0.427 nan 8.360 nan 0.000 0.425 180 N N 2.842 121.586 118.700 0.072 0.000 2.600 180 N HA 0.002 4.740 4.740 -0.003 0.000 0.272 180 N C 0.220 175.767 175.510 0.062 0.000 1.095 180 N CA -0.253 52.833 53.050 0.061 0.000 0.993 180 N CB 1.585 40.112 38.487 0.068 0.000 1.603 180 N HN 0.071 nan 8.380 nan 0.000 0.526 181 K N 3.414 123.842 120.400 0.047 0.000 2.009 181 K HA 0.063 4.380 4.320 -0.003 0.000 0.210 181 K C 1.775 178.406 176.600 0.052 0.000 1.049 181 K CA 2.358 58.671 56.287 0.043 0.000 0.929 181 K CB -0.572 31.947 32.500 0.031 0.000 0.714 181 K HN 0.599 nan 8.250 nan 0.000 0.440 182 A N 0.048 122.901 122.820 0.054 0.000 1.865 182 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 182 A C 2.393 180.030 177.584 0.088 0.000 1.191 182 A CA 2.167 54.246 52.037 0.071 0.000 0.623 182 A CB -0.958 18.081 19.000 0.064 0.000 0.826 182 A HN 0.146 nan 8.150 nan 0.000 0.444 183 V N 1.087 121.052 119.914 0.085 0.000 2.427 183 V HA -0.237 3.880 4.120 -0.003 0.000 0.248 183 V C 2.969 179.113 176.094 0.083 0.000 1.051 183 V CA 2.243 64.593 62.300 0.083 0.000 1.048 183 V CB -0.994 30.887 31.823 0.096 0.000 0.666 183 V HN 0.849 nan 8.190 nan 0.000 0.456 184 S N 1.390 117.144 115.700 0.090 0.000 2.387 184 S HA -0.218 4.250 4.470 -0.003 0.000 0.230 184 S C 1.937 176.573 174.600 0.061 0.000 1.035 184 S CA 1.903 60.159 58.200 0.094 0.000 1.014 184 S CB -0.581 62.667 63.200 0.080 0.000 0.836 184 S HN 0.751 nan 8.310 nan 0.000 0.466 185 S N 0.647 116.368 115.700 0.034 0.000 2.535 185 S HA 0.568 5.036 4.470 -0.003 0.000 0.214 185 S C 1.862 176.428 174.600 -0.057 0.000 0.980 185 S CA 0.242 58.437 58.200 -0.008 0.000 0.907 185 S CB -0.164 63.030 63.200 -0.010 0.000 0.790 185 S HN 0.722 nan 8.310 nan 0.000 0.510 186 A N 2.148 124.953 122.820 -0.025 0.000 1.908 186 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 186 A C 2.271 179.747 177.584 -0.180 0.000 1.181 186 A CA 1.925 53.917 52.037 -0.074 0.000 0.627 186 A CB -1.234 17.774 19.000 0.014 0.000 0.818 186 A HN 0.448 nan 8.150 nan 0.000 0.445 187 V N -0.350 119.461 119.914 -0.172 0.000 2.255 187 V HA -0.256 3.862 4.120 -0.003 0.000 0.247 187 V C 2.485 178.431 176.094 -0.247 0.000 1.051 187 V CA 2.063 64.203 62.300 -0.266 0.000 1.018 187 V CB -0.899 30.681 31.823 -0.404 0.000 0.641 187 V HN 0.581 nan 8.190 nan 0.000 0.445 188 L N 0.345 121.455 121.223 -0.189 0.000 2.083 188 L HA -0.145 4.192 4.340 -0.003 0.000 0.209 188 L C 2.384 179.149 176.870 -0.175 0.000 1.083 188 L CA 2.196 56.945 54.840 -0.151 0.000 0.752 188 L CB -0.755 41.250 42.059 -0.091 0.000 0.899 188 L HN 0.425 nan 8.230 nan 0.000 0.433 189 E N -0.560 119.503 120.200 -0.228 0.000 2.085 189 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 189 E C 2.036 178.464 176.600 -0.287 0.000 0.994 189 E CA 1.900 58.109 56.400 -0.318 0.000 0.801 189 E CB -0.372 28.959 29.700 -0.616 0.000 0.743 189 E HN 0.653 nan 8.360 nan 0.000 0.453 190 T N -2.332 112.066 114.554 -0.259 0.000 3.113 190 T HA -0.014 4.334 4.350 -0.003 0.000 0.263 190 T C 1.640 176.248 174.700 -0.154 0.000 1.143 190 T CA 0.964 62.951 62.100 -0.189 0.000 1.090 190 T CB -0.130 68.632 68.868 -0.175 0.000 0.922 190 T HN 0.133 nan 8.240 nan 0.000 0.521 191 M N 0.513 120.017 119.600 -0.160 0.000 2.657 191 M HA 0.424 4.902 4.480 -0.003 0.000 0.262 191 M C 1.832 178.042 176.300 -0.149 0.000 1.213 191 M CA 0.786 56.005 55.300 -0.134 0.000 1.182 191 M CB 0.295 32.823 32.600 -0.120 0.000 1.303 191 M HN 0.357 nan 8.290 nan 0.000 0.501 192 I N -3.077 117.395 120.570 -0.164 0.000 4.310 192 I HA 0.469 4.637 4.170 -0.003 0.000 0.328 192 I C 0.701 176.676 176.117 -0.237 0.000 1.406 192 I CA -0.661 60.513 61.300 -0.209 0.000 1.174 192 I CB -0.232 37.692 38.000 -0.127 0.000 1.279 192 I HN 0.002 nan 8.210 nan 0.000 0.471 193 G N 1.192 109.873 108.800 -0.197 0.000 2.653 193 G HA2 0.063 4.021 3.960 -0.003 0.000 0.265 193 G HA3 0.063 4.021 3.960 -0.003 0.000 0.265 193 G C 0.570 175.340 174.900 -0.218 0.000 1.237 193 G CA 0.173 45.163 45.100 -0.184 0.000 0.946 193 G HN 0.437 nan 8.290 nan 0.000 0.522 194 E N -0.987 119.072 120.200 -0.234 0.000 2.085 194 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 194 E C 1.402 177.761 176.600 -0.402 0.000 0.994 194 E CA 1.192 57.386 56.400 -0.344 0.000 0.801 194 E CB -0.091 29.337 29.700 -0.453 0.000 0.743 194 E HN 0.687 nan 8.360 nan 0.000 0.453 195 H N -0.678 118.356 119.070 -0.060 0.000 2.567 195 H HA 0.352 4.906 4.556 -0.004 0.000 0.294 195 H C -0.484 174.794 175.328 -0.083 0.000 1.050 195 H CA -0.045 55.969 56.048 -0.056 0.000 1.168 195 H CB 0.647 30.395 29.762 -0.023 0.000 1.422 195 H HN 0.095 nan 8.280 nan 0.000 0.562 196 A N 0.778 123.558 122.820 -0.066 0.000 2.260 196 A HA 0.273 4.591 4.320 -0.003 0.000 0.312 196 A C 1.184 178.710 177.584 -0.098 0.000 1.321 196 A CA -0.459 51.524 52.037 -0.090 0.000 0.928 196 A CB 0.183 19.098 19.000 -0.141 0.000 1.158 196 A HN 0.263 nan 8.150 nan 0.000 0.542 197 V N 2.632 122.506 119.914 -0.067 0.000 2.261 197 V HA -0.142 3.976 4.120 -0.003 0.000 0.246 197 V C 1.507 177.541 176.094 -0.099 0.000 1.047 197 V CA 1.879 64.136 62.300 -0.071 0.000 1.015 197 V CB -0.841 30.952 31.823 -0.049 0.000 0.642 197 V HN 0.769 nan 8.190 nan 0.000 0.446 198 S N 2.491 118.131 115.700 -0.100 0.000 2.596 198 S HA 0.044 4.512 4.470 -0.003 0.000 0.298 198 S C -1.050 173.468 174.600 -0.137 0.000 1.255 198 S CA -0.095 58.032 58.200 -0.122 0.000 1.083 198 S CB 0.637 63.775 63.200 -0.104 0.000 0.837 198 S HN 0.505 nan 8.310 nan 0.000 0.499 199 P HA 0.097 nan 4.420 nan 0.000 0.275 199 P C 0.523 177.750 177.300 -0.121 0.000 1.310 199 P CA 0.115 63.129 63.100 -0.143 0.000 0.904 199 P CB 0.238 31.864 31.700 -0.123 0.000 1.381 200 D N 0.910 121.242 120.400 -0.114 0.000 2.116 200 D HA -0.208 4.430 4.640 -0.003 0.000 0.193 200 D C 1.766 178.016 176.300 -0.084 0.000 0.998 200 D CA 1.124 55.068 54.000 -0.094 0.000 0.836 200 D CB -1.104 39.639 40.800 -0.096 0.000 0.951 200 D HN 0.044 nan 8.370 nan 0.000 0.449 201 L N 0.386 121.549 121.223 -0.099 0.000 2.056 201 L HA -0.014 4.324 4.340 -0.003 0.000 0.207 201 L C 2.447 179.289 176.870 -0.046 0.000 1.078 201 L CA 1.478 56.265 54.840 -0.089 0.000 0.749 201 L CB -0.758 41.237 42.059 -0.106 0.000 0.901 201 L HN 0.026 nan 8.230 nan 0.000 0.433 202 K N -0.895 119.444 120.400 -0.101 0.000 2.057 202 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 202 K C 2.172 178.832 176.600 0.100 0.000 1.049 202 K CA 1.295 57.527 56.287 -0.092 0.000 0.931 202 K CB -0.176 32.051 32.500 -0.456 0.000 0.714 202 K HN 0.252 nan 8.250 nan 0.000 0.440 203 R N 0.299 120.808 120.500 0.015 0.000 2.081 203 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 203 R C 2.540 178.873 176.300 0.056 0.000 1.131 203 R CA 1.376 57.500 56.100 0.039 0.000 0.960 203 R CB -0.592 29.703 30.300 -0.009 0.000 0.856 203 R HN 0.246 nan 8.270 nan 0.000 0.436 204 C N 0.827 120.145 119.300 0.030 0.000 2.432 204 C HA -0.082 4.376 4.460 -0.003 0.000 0.277 204 C C 2.626 177.662 174.990 0.076 0.000 1.249 204 C CA 0.641 59.675 59.018 0.027 0.000 1.725 204 C CB -0.887 26.842 27.740 -0.019 0.000 2.028 204 C HN 0.439 nan 8.230 nan 0.000 0.477 205 L N 0.936 122.233 121.223 0.124 0.000 2.042 205 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 205 L C 2.850 179.868 176.870 0.247 0.000 1.076 205 L CA 1.785 56.740 54.840 0.192 0.000 0.749 205 L CB -0.718 41.477 42.059 0.228 0.000 0.893 205 L HN 0.362 nan 8.230 nan 0.000 0.432 206 A N -0.390 122.583 122.820 0.255 0.000 1.930 206 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 206 A C 2.456 180.060 177.584 0.033 0.000 1.175 206 A CA 1.619 53.727 52.037 0.119 0.000 0.627 206 A CB -0.573 18.506 19.000 0.132 0.000 0.815 206 A HN 0.413 nan 8.150 nan 0.000 0.443 207 A N -0.306 122.546 122.820 0.054 0.000 1.930 207 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 207 A C 2.242 179.844 177.584 0.030 0.000 1.176 207 A CA 1.159 53.211 52.037 0.026 0.000 0.632 207 A CB -0.283 18.732 19.000 0.024 0.000 0.819 207 A HN 0.529 nan 8.150 nan 0.000 0.445 208 R N -0.707 119.828 120.500 0.058 0.000 2.100 208 R HA 0.144 4.481 4.340 -0.003 0.000 0.220 208 R C 1.794 178.132 176.300 0.064 0.000 1.091 208 R CA 0.600 56.739 56.100 0.064 0.000 0.986 208 R CB -0.318 30.040 30.300 0.097 0.000 0.888 208 R HN 0.300 nan 8.270 nan 0.000 0.444 209 L N 1.162 122.446 121.223 0.101 0.000 2.046 209 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 209 L C -0.612 176.271 176.870 0.022 0.000 1.077 209 L CA 1.997 56.897 54.840 0.100 0.000 0.747 209 L CB -1.921 40.275 42.059 0.228 0.000 0.896 209 L HN -0.004 nan 8.230 nan 0.000 0.432 210 P HA -0.208 nan 4.420 nan 0.000 0.216 210 P C 1.676 178.962 177.300 -0.024 0.000 1.157 210 P CA 2.166 65.248 63.100 -0.030 0.000 0.880 210 P CB 0.008 31.681 31.700 -0.045 0.000 0.791 211 A N -0.890 121.915 122.820 -0.025 0.000 1.883 211 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 211 A C 2.239 179.792 177.584 -0.052 0.000 1.186 211 A CA 1.658 53.675 52.037 -0.033 0.000 0.624 211 A CB -1.658 17.325 19.000 -0.029 0.000 0.822 211 A HN 0.116 nan 8.150 nan 0.000 0.444 212 L N -0.673 120.502 121.223 -0.080 0.000 2.056 212 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 212 L C 2.485 179.303 176.870 -0.087 0.000 1.078 212 L CA 0.971 55.732 54.840 -0.133 0.000 0.749 212 L CB -0.592 41.308 42.059 -0.265 0.000 0.901 212 L HN 0.358 nan 8.230 nan 0.000 0.433 213 L N -0.249 120.949 121.223 -0.041 0.000 2.191 213 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 213 L C 2.139 179.005 176.870 -0.007 0.000 1.103 213 L CA 0.751 55.590 54.840 -0.001 0.000 0.769 213 L CB -0.613 41.475 42.059 0.048 0.000 0.908 213 L HN 0.381 nan 8.230 nan 0.000 0.438 214 N N 0.181 118.870 118.700 -0.018 0.000 2.409 214 N HA -0.056 4.682 4.740 -0.003 0.000 0.179 214 N C 0.589 176.087 175.510 -0.021 0.000 1.032 214 N CA 0.569 53.609 53.050 -0.017 0.000 0.898 214 N CB 0.231 38.707 38.487 -0.018 0.000 0.971 214 N HN 0.637 nan 8.380 nan 0.000 0.441 215 E N 0.000 120.181 120.200 -0.032 0.000 2.725 215 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 215 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 215 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440