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 2q1w_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMKKVFITGI CGQIGSHIAE LLLERGDKVV GIDNFATGRR EHLKDHPNLT DATA SEQUENCE FVEGSIADHA LVNQLIGDLQ PDAVVHTAAS YKDPDDWYND TLTNCVGGSN DATA SEQUENCE VVQAAKKNNV GRFVYFQTAL CYGVKPIQQP VRLDHPRNPA NSSYAISKSA DATA SEQUENCE NEDYLEYSGL DFVTFRLANV VGPRNVSGPL PIFFQRLSEG KKCFVTKARR DATA SEQUENCE DFVFVKDLAR ATVRAVDGVG HGAYHFSSGT DVAIKELYDA VVEAMALPSY DATA SEQUENCE PEPEIRELXX DDAPSILLDP SRTIQDFGKI EFTPLKETVA AAVAYFREYG DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.340 175.328 0.019 0.000 0.993 0 H CA 0.000 56.058 56.048 0.016 0.000 1.023 0 H CB 0.000 29.772 29.762 0.017 0.000 1.292 1 M N 2.740 121.998 119.600 -0.569 0.000 2.007 1 M HA 0.396 4.879 4.480 0.005 0.000 0.285 1 M C -1.407 174.778 176.300 -0.192 0.000 0.893 1 M CA -0.397 54.637 55.300 -0.443 0.000 0.925 1 M CB 1.483 33.711 32.600 -0.620 0.000 1.568 1 M HN 0.046 nan 8.290 nan 0.000 0.414 2 K N 3.249 123.586 120.400 -0.105 0.000 2.258 2 K HA 0.277 4.601 4.320 0.005 0.000 0.264 2 K C -0.621 175.956 176.600 -0.038 0.000 1.007 2 K CA 0.037 56.293 56.287 -0.051 0.000 0.941 2 K CB 0.875 33.361 32.500 -0.025 0.000 0.966 2 K HN 0.562 nan 8.250 nan 0.000 0.480 3 K N 1.849 122.242 120.400 -0.012 0.000 2.265 3 K HA 0.335 4.658 4.320 0.005 0.000 0.267 3 K C -1.121 175.499 176.600 0.033 0.000 0.994 3 K CA -0.621 55.672 56.287 0.010 0.000 0.860 3 K CB 1.614 34.121 32.500 0.012 0.000 1.099 3 K HN 0.176 nan 8.250 nan 0.000 0.448 4 V N 4.143 124.085 119.914 0.047 0.000 2.531 4 V HA 0.328 4.451 4.120 0.005 0.000 0.301 4 V C -0.988 175.178 176.094 0.120 0.000 1.034 4 V CA -0.970 61.367 62.300 0.063 0.000 0.865 4 V CB 1.227 33.063 31.823 0.022 0.000 0.995 4 V HN 0.604 nan 8.190 nan 0.000 0.424 5 F N 6.227 126.160 119.950 -0.029 0.000 2.405 5 F HA 0.696 5.227 4.527 0.006 0.000 0.355 5 F C -0.231 175.550 175.800 -0.031 0.000 1.121 5 F CA -0.769 57.212 58.000 -0.031 0.000 1.112 5 F CB 0.771 39.747 39.000 -0.039 0.000 1.126 5 F HN 0.348 nan 8.300 nan 0.000 0.481 6 I N 5.435 125.658 120.570 -0.577 0.000 2.378 6 I HA 0.294 4.468 4.170 0.005 0.000 0.291 6 I C -0.094 175.648 176.117 -0.624 0.000 0.992 6 I CA -0.760 60.277 61.300 -0.439 0.000 1.154 6 I CB 1.987 39.862 38.000 -0.208 0.000 1.315 6 I HN 0.619 nan 8.210 nan 0.000 0.448 7 T N 1.263 115.603 114.554 -0.356 0.000 2.875 7 T HA 0.556 4.909 4.350 0.005 0.000 0.284 7 T C 0.834 175.491 174.700 -0.072 0.000 0.995 7 T CA -0.029 61.954 62.100 -0.196 0.000 1.060 7 T CB 1.592 70.507 68.868 0.078 0.000 0.967 7 T HN 1.098 nan 8.240 nan 0.000 0.476 8 G N 2.261 111.029 108.800 -0.054 0.000 2.246 8 G HA2 -0.227 3.736 3.960 0.005 0.000 0.273 8 G HA3 -0.227 3.736 3.960 0.005 0.000 0.273 8 G C 0.473 175.343 174.900 -0.050 0.000 1.055 8 G CA 0.272 45.353 45.100 -0.032 0.000 0.851 8 G HN 0.995 nan 8.290 nan 0.000 0.500 9 I N -0.999 119.544 120.570 -0.045 0.000 2.756 9 I HA -0.072 4.101 4.170 0.005 0.000 0.262 9 I C 2.047 178.159 176.117 -0.009 0.000 1.225 9 I CA 1.332 62.612 61.300 -0.034 0.000 1.472 9 I CB 0.006 38.014 38.000 0.012 0.000 1.094 9 I HN 0.401 nan 8.210 nan 0.000 0.454 10 C N 1.311 120.626 119.300 0.025 0.000 2.754 10 C HA 0.336 4.800 4.460 0.005 0.000 0.276 10 C C 1.392 176.484 174.990 0.169 0.000 1.264 10 C CA -0.317 58.748 59.018 0.079 0.000 1.700 10 C CB -1.641 26.176 27.740 0.128 0.000 1.885 10 C HN 0.541 nan 8.230 nan 0.000 0.607 11 G N -0.435 108.408 108.800 0.071 0.000 2.547 11 G HA2 0.281 4.244 3.960 0.005 0.000 0.291 11 G HA3 0.281 4.244 3.960 0.005 0.000 0.291 11 G C 0.662 175.522 174.900 -0.067 0.000 1.211 11 G CA -0.096 45.042 45.100 0.063 0.000 0.950 11 G HN 0.399 nan 8.290 nan 0.000 0.504 12 Q N -0.777 118.957 119.800 -0.110 0.000 1.985 12 Q HA -0.180 4.163 4.340 0.005 0.000 0.207 12 Q C 2.355 178.276 176.000 -0.131 0.000 0.996 12 Q CA 1.862 57.551 55.803 -0.190 0.000 0.851 12 Q CB -0.209 28.420 28.738 -0.181 0.000 0.921 12 Q HN 0.628 nan 8.270 nan 0.000 0.418 13 I N -0.065 120.373 120.570 -0.220 0.000 2.233 13 I HA -0.132 4.042 4.170 0.005 0.000 0.243 13 I C 2.389 178.330 176.117 -0.293 0.000 1.093 13 I CA 0.930 62.034 61.300 -0.327 0.000 1.380 13 I CB -0.553 37.107 38.000 -0.567 0.000 1.067 13 I HN 0.404 nan 8.210 nan 0.000 0.413 14 G N 0.595 109.237 108.800 -0.263 0.000 2.440 14 G HA2 -0.289 3.674 3.960 0.005 0.000 0.218 14 G HA3 -0.289 3.674 3.960 0.005 0.000 0.218 14 G C 1.816 176.622 174.900 -0.157 0.000 1.154 14 G CA 1.182 46.163 45.100 -0.199 0.000 0.767 14 G HN 0.502 nan 8.290 nan 0.000 0.552 15 S N -0.332 115.266 115.700 -0.170 0.000 2.387 15 S HA -0.095 4.379 4.470 0.005 0.000 0.226 15 S C 2.042 176.481 174.600 -0.269 0.000 1.026 15 S CA 1.237 59.312 58.200 -0.208 0.000 0.972 15 S CB -0.668 62.385 63.200 -0.246 0.000 0.814 15 S HN 0.512 nan 8.310 nan 0.000 0.477 16 H N 1.305 120.238 119.070 -0.228 0.000 2.389 16 H HA 0.144 4.702 4.556 0.004 0.000 0.299 16 H C 2.168 177.378 175.328 -0.196 0.000 1.081 16 H CA 1.543 57.450 56.048 -0.235 0.000 1.345 16 H CB -0.234 29.342 29.762 -0.311 0.000 1.393 16 H HN 0.433 nan 8.280 nan 0.000 0.520 17 I N 0.755 121.275 120.570 -0.082 0.000 2.179 17 I HA -0.236 3.937 4.170 0.005 0.000 0.242 17 I C 2.889 178.955 176.117 -0.084 0.000 1.088 17 I CA 0.959 62.208 61.300 -0.085 0.000 1.357 17 I CB -0.330 37.621 38.000 -0.083 0.000 1.051 17 I HN 0.135 nan 8.210 nan 0.000 0.409 18 A N 0.553 123.313 122.820 -0.100 0.000 1.892 18 A HA -0.277 4.046 4.320 0.005 0.000 0.218 18 A C 2.223 179.735 177.584 -0.120 0.000 1.188 18 A CA 2.046 54.023 52.037 -0.100 0.000 0.631 18 A CB -0.723 18.222 19.000 -0.092 0.000 0.822 18 A HN 0.475 nan 8.150 nan 0.000 0.447 19 E N -0.783 119.341 120.200 -0.126 0.000 2.058 19 E HA -0.200 4.153 4.350 0.005 0.000 0.194 19 E C 1.904 178.441 176.600 -0.105 0.000 0.997 19 E CA 1.202 57.529 56.400 -0.122 0.000 0.801 19 E CB -0.263 29.369 29.700 -0.115 0.000 0.746 19 E HN 0.409 nan 8.360 nan 0.000 0.450 20 L N 0.564 121.737 121.223 -0.082 0.000 2.017 20 L HA -0.182 4.161 4.340 0.005 0.000 0.208 20 L C 2.291 179.121 176.870 -0.068 0.000 1.073 20 L CA 1.527 56.329 54.840 -0.063 0.000 0.745 20 L CB -0.895 41.130 42.059 -0.056 0.000 0.894 20 L HN 0.183 nan 8.230 nan 0.000 0.432 21 L N -1.567 119.610 121.223 -0.076 0.000 2.046 21 L HA -0.227 4.117 4.340 0.005 0.000 0.208 21 L C 2.442 179.246 176.870 -0.111 0.000 1.077 21 L CA 0.973 55.769 54.840 -0.073 0.000 0.747 21 L CB -0.531 41.492 42.059 -0.061 0.000 0.896 21 L HN 0.224 nan 8.230 nan 0.000 0.432 22 L N -0.110 120.998 121.223 -0.191 0.000 2.093 22 L HA -0.182 4.162 4.340 0.005 0.000 0.208 22 L C 2.659 179.362 176.870 -0.279 0.000 1.085 22 L CA 1.349 55.963 54.840 -0.376 0.000 0.755 22 L CB -0.557 41.064 42.059 -0.730 0.000 0.904 22 L HN 0.377 nan 8.230 nan 0.000 0.435 23 E N 1.127 121.236 120.200 -0.151 0.000 2.274 23 E HA -0.236 4.117 4.350 0.005 0.000 0.194 23 E C 1.993 178.598 176.600 0.009 0.000 0.996 23 E CA 0.850 57.234 56.400 -0.027 0.000 0.840 23 E CB -0.254 29.439 29.700 -0.011 0.000 0.772 23 E HN 0.569 nan 8.360 nan 0.000 0.491 24 R N 0.323 120.815 120.500 -0.012 0.000 2.317 24 R HA 0.227 4.570 4.340 0.005 0.000 0.208 24 R C 1.162 177.480 176.300 0.030 0.000 0.914 24 R CA 0.644 56.751 56.100 0.012 0.000 1.060 24 R CB 0.253 30.554 30.300 0.001 0.000 1.015 24 R HN 0.229 nan 8.270 nan 0.000 0.498 25 G N 0.554 109.371 108.800 0.028 0.000 2.184 25 G HA2 -0.193 3.770 3.960 0.005 0.000 0.206 25 G HA3 -0.193 3.770 3.960 0.005 0.000 0.206 25 G C -0.656 174.238 174.900 -0.010 0.000 0.995 25 G CA -0.026 45.107 45.100 0.055 0.000 0.651 25 G HN 0.394 nan 8.290 nan 0.000 0.511 26 D N 0.483 120.860 120.400 -0.039 0.000 2.357 26 D HA 0.405 5.048 4.640 0.005 0.000 0.242 26 D C 0.566 176.844 176.300 -0.037 0.000 1.153 26 D CA 0.225 54.191 54.000 -0.056 0.000 0.918 26 D CB 0.893 41.664 40.800 -0.049 0.000 1.181 26 D HN 0.407 nan 8.370 nan 0.000 0.435 27 K N 0.744 121.127 120.400 -0.029 0.000 2.234 27 K HA 0.415 4.738 4.320 0.005 0.000 0.277 27 K C -1.439 175.170 176.600 0.014 0.000 1.038 27 K CA -0.569 55.721 56.287 0.005 0.000 0.888 27 K CB 0.736 33.240 32.500 0.007 0.000 1.091 27 K HN 0.083 nan 8.250 nan 0.000 0.467 28 V N 4.959 124.888 119.914 0.024 0.000 2.448 28 V HA 0.341 4.464 4.120 0.005 0.000 0.295 28 V C -0.650 175.485 176.094 0.069 0.000 1.025 28 V CA -0.913 61.404 62.300 0.029 0.000 0.859 28 V CB 1.780 33.595 31.823 -0.013 0.000 0.988 28 V HN 0.548 nan 8.190 nan 0.000 0.431 29 V N 3.755 123.733 119.914 0.106 0.000 2.459 29 V HA 0.912 5.035 4.120 0.005 0.000 0.295 29 V C 0.540 176.665 176.094 0.051 0.000 1.029 29 V CA -0.146 62.246 62.300 0.153 0.000 0.874 29 V CB 1.677 33.656 31.823 0.261 0.000 0.985 29 V HN 0.992 nan 8.190 nan 0.000 0.438 30 G N 3.386 112.186 108.800 -0.001 0.000 2.619 30 G HA2 0.798 4.762 3.960 0.005 0.000 0.296 30 G HA3 0.798 4.762 3.960 0.005 0.000 0.296 30 G C -1.688 173.096 174.900 -0.194 0.000 1.334 30 G CA -0.592 44.403 45.100 -0.176 0.000 0.934 30 G HN 0.702 nan 8.290 nan 0.000 0.476 31 I N 0.454 120.857 120.570 -0.277 0.000 2.582 31 I HA 0.586 4.759 4.170 0.005 0.000 0.292 31 I C -1.898 174.128 176.117 -0.152 0.000 1.066 31 I CA -0.814 60.333 61.300 -0.255 0.000 1.053 31 I CB 2.299 40.233 38.000 -0.110 0.000 1.241 31 I HN 0.407 nan 8.210 nan 0.000 0.421 32 D N 5.096 125.381 120.400 -0.192 0.000 2.927 32 D HA 0.193 4.836 4.640 0.005 0.000 0.219 32 D C -0.570 175.468 176.300 -0.438 0.000 1.248 32 D CA -0.295 53.561 54.000 -0.240 0.000 0.861 32 D CB 1.787 42.446 40.800 -0.235 0.000 1.677 32 D HN 0.699 nan 8.370 nan 0.000 0.511 33 N N 2.347 120.856 118.700 -0.319 0.000 2.236 33 N HA 0.003 4.747 4.740 0.005 0.000 0.196 33 N C 0.422 175.876 175.510 -0.095 0.000 1.114 33 N CA -0.127 52.809 53.050 -0.191 0.000 0.859 33 N CB -0.398 38.067 38.487 -0.036 0.000 0.982 33 N HN 0.424 nan 8.380 nan 0.000 0.493 34 F N -0.902 119.106 119.950 0.097 0.000 3.084 34 F HA -0.294 4.236 4.527 0.005 0.000 0.286 34 F C 1.679 177.499 175.800 0.033 0.000 0.855 34 F CA 0.121 58.156 58.000 0.059 0.000 1.091 34 F CB -2.083 36.948 39.000 0.052 0.000 1.177 34 F HN 0.292 nan 8.300 nan 0.000 0.542 35 A N -0.283 122.598 122.820 0.102 0.000 1.940 35 A HA -0.144 4.180 4.320 0.005 0.000 0.219 35 A C 2.119 179.720 177.584 0.028 0.000 1.176 35 A CA 2.820 54.887 52.037 0.051 0.000 0.631 35 A CB -0.516 18.484 19.000 0.000 0.000 0.814 35 A HN 0.722 nan 8.150 nan 0.000 0.446 36 T N -5.294 109.291 114.554 0.051 0.000 3.051 36 T HA 0.413 4.766 4.350 0.005 0.000 0.254 36 T C 1.067 175.854 174.700 0.146 0.000 0.916 36 T CA 0.561 62.698 62.100 0.062 0.000 0.894 36 T CB -0.395 68.480 68.868 0.011 0.000 1.251 36 T HN 0.559 nan 8.240 nan 0.000 0.517 37 G N 1.124 110.031 108.800 0.178 0.000 2.543 37 G HA2 0.687 4.650 3.960 0.005 0.000 0.290 37 G HA3 0.687 4.650 3.960 0.005 0.000 0.290 37 G C -0.825 174.203 174.900 0.212 0.000 1.310 37 G CA -1.002 44.229 45.100 0.218 0.000 1.025 37 G HN 0.413 nan 8.290 nan 0.000 0.502 38 R N -1.458 119.051 120.500 0.014 0.000 2.673 38 R HA 0.314 4.658 4.340 0.005 0.000 0.281 38 R C 0.725 176.972 176.300 -0.088 0.000 0.991 38 R CA -1.002 54.994 56.100 -0.172 0.000 0.896 38 R CB 2.091 32.060 30.300 -0.552 0.000 1.201 38 R HN 0.469 nan 8.270 nan 0.000 0.457 39 R N 1.428 121.797 120.500 -0.220 0.000 2.127 39 R HA -0.140 4.203 4.340 0.005 0.000 0.238 39 R C 0.700 176.932 176.300 -0.113 0.000 1.134 39 R CA 1.854 57.844 56.100 -0.182 0.000 0.975 39 R CB 0.056 30.128 30.300 -0.380 0.000 0.865 39 R HN 0.579 nan 8.270 nan 0.000 0.447 40 E N -1.304 118.849 120.200 -0.078 0.000 2.418 40 E HA -0.081 4.273 4.350 0.005 0.000 0.197 40 E C 1.302 178.030 176.600 0.214 0.000 1.026 40 E CA 0.954 57.402 56.400 0.080 0.000 0.862 40 E CB -0.174 29.636 29.700 0.183 0.000 0.799 40 E HN 0.635 nan 8.360 nan 0.000 0.518 41 H N -1.033 118.063 119.070 0.043 0.000 2.495 41 H HA 0.060 4.619 4.556 0.005 0.000 0.287 41 H C 0.087 175.348 175.328 -0.111 0.000 1.033 41 H CA -0.108 55.901 56.048 -0.066 0.000 1.307 41 H CB 0.414 30.123 29.762 -0.088 0.000 1.401 41 H HN 0.004 nan 8.280 nan 0.000 0.555 42 L N 1.862 123.100 121.223 0.026 0.000 2.337 42 L HA 0.187 4.530 4.340 0.005 0.000 0.269 42 L C -0.585 176.263 176.870 -0.038 0.000 1.018 42 L CA -0.488 54.322 54.840 -0.051 0.000 0.876 42 L CB 0.813 42.799 42.059 -0.121 0.000 1.236 42 L HN -0.314 nan 8.230 nan 0.000 0.436 43 K N 2.517 122.914 120.400 -0.006 0.000 2.295 43 K HA 0.201 4.524 4.320 0.005 0.000 0.270 43 K C -0.155 176.472 176.600 0.045 0.000 1.011 43 K CA -0.484 55.816 56.287 0.023 0.000 0.953 43 K CB 0.636 33.158 32.500 0.037 0.000 0.956 43 K HN 0.614 nan 8.250 nan 0.000 0.477 44 D N 1.148 121.578 120.400 0.050 0.000 2.423 44 D HA 0.046 4.689 4.640 0.005 0.000 0.238 44 D C -0.157 176.223 176.300 0.133 0.000 1.142 44 D CA 0.743 54.789 54.000 0.077 0.000 0.884 44 D CB 0.376 41.205 40.800 0.047 0.000 1.199 44 D HN 0.502 nan 8.370 nan 0.000 0.438 45 H N 1.689 120.775 119.070 0.026 0.000 3.086 45 H HA 0.123 4.682 4.556 0.004 0.000 0.353 45 H C -2.113 173.235 175.328 0.032 0.000 1.134 45 H CA -1.162 54.900 56.048 0.024 0.000 1.248 45 H CB 2.433 32.207 29.762 0.020 0.000 1.878 45 H HN 0.106 nan 8.280 nan 0.000 0.527 46 P HA -0.114 nan 4.420 nan 0.000 0.218 46 P C 0.508 177.874 177.300 0.110 0.000 1.146 46 P CA 1.054 64.121 63.100 -0.056 0.000 0.813 46 P CB 0.514 32.123 31.700 -0.151 0.000 0.778 47 N N -0.769 118.136 118.700 0.341 0.000 2.235 47 N HA 0.110 4.854 4.740 0.005 0.000 0.209 47 N C 0.082 175.698 175.510 0.177 0.000 1.122 47 N CA -0.155 53.039 53.050 0.240 0.000 0.845 47 N CB 0.134 38.755 38.487 0.224 0.000 1.004 47 N HN 0.181 nan 8.380 nan 0.000 0.499 48 L N 0.820 122.163 121.223 0.200 0.000 2.296 48 L HA 0.443 4.787 4.340 0.005 0.000 0.286 48 L C -0.491 176.463 176.870 0.139 0.000 1.023 48 L CA -0.059 54.866 54.840 0.142 0.000 0.812 48 L CB 1.477 43.626 42.059 0.149 0.000 1.223 48 L HN -0.166 nan 8.230 nan 0.000 0.421 49 T N 5.850 120.481 114.554 0.129 0.000 2.772 49 T HA 0.379 4.732 4.350 0.005 0.000 0.288 49 T C -0.867 173.935 174.700 0.169 0.000 0.994 49 T CA -0.024 62.156 62.100 0.132 0.000 0.951 49 T CB 0.312 69.235 68.868 0.092 0.000 0.933 49 T HN 0.373 nan 8.240 nan 0.000 0.447 50 F N 4.444 124.428 119.950 0.057 0.000 2.420 50 F HA 0.668 5.199 4.527 0.007 0.000 0.342 50 F C -0.829 175.007 175.800 0.060 0.000 1.113 50 F CA -0.967 57.064 58.000 0.052 0.000 1.059 50 F CB 0.943 39.983 39.000 0.065 0.000 1.128 50 F HN 0.255 nan 8.300 nan 0.000 0.475 51 V N 5.842 125.075 119.914 -1.135 0.000 2.483 51 V HA 0.237 4.360 4.120 0.005 0.000 0.297 51 V C -0.459 174.956 176.094 -1.131 0.000 1.027 51 V CA -1.010 60.812 62.300 -0.797 0.000 0.855 51 V CB 1.480 33.112 31.823 -0.319 0.000 0.995 51 V HN 0.764 nan 8.190 nan 0.000 0.424 52 E N 3.251 123.064 120.200 -0.646 0.000 2.223 52 E HA 0.598 4.951 4.350 0.005 0.000 0.282 52 E C 0.196 176.707 176.600 -0.147 0.000 1.046 52 E CA 0.275 56.527 56.400 -0.247 0.000 0.857 52 E CB 1.028 30.849 29.700 0.202 0.000 1.055 52 E HN 0.963 nan 8.360 nan 0.000 0.409 53 G N 2.015 110.731 108.800 -0.141 0.000 2.349 53 G HA2 0.203 4.166 3.960 0.005 0.000 0.294 53 G HA3 0.203 4.166 3.960 0.005 0.000 0.294 53 G C -1.497 173.370 174.900 -0.055 0.000 1.380 53 G CA -0.577 44.483 45.100 -0.068 0.000 0.811 53 G HN 0.396 nan 8.290 nan 0.000 0.519 54 S N -0.742 114.950 115.700 -0.014 0.000 2.454 54 S HA 0.451 4.925 4.470 0.005 0.000 0.306 54 S C 1.726 176.338 174.600 0.020 0.000 1.100 54 S CA -0.266 57.937 58.200 0.006 0.000 1.087 54 S CB 0.748 63.962 63.200 0.024 0.000 1.019 54 S HN 1.161 nan 8.310 nan 0.000 0.480 55 I N 2.965 123.557 120.570 0.036 0.000 2.850 55 I HA 0.092 4.265 4.170 0.005 0.000 0.266 55 I C 1.888 178.023 176.117 0.031 0.000 1.257 55 I CA 1.238 62.568 61.300 0.050 0.000 1.465 55 I CB -0.436 37.612 38.000 0.080 0.000 1.091 55 I HN 0.580 nan 8.210 nan 0.000 0.467 56 A N 0.741 123.579 122.820 0.029 0.000 2.121 56 A HA -0.176 4.147 4.320 0.005 0.000 0.218 56 A C 1.205 178.808 177.584 0.032 0.000 1.154 56 A CA 1.118 53.166 52.037 0.019 0.000 0.679 56 A CB -0.590 18.413 19.000 0.006 0.000 0.795 56 A HN 0.556 nan 8.150 nan 0.000 0.458 57 D N -0.723 119.697 120.400 0.033 0.000 2.402 57 D HA 0.013 4.656 4.640 0.005 0.000 0.235 57 D C 1.123 177.453 176.300 0.049 0.000 1.226 57 D CA -0.233 53.792 54.000 0.042 0.000 0.918 57 D CB -0.207 40.608 40.800 0.026 0.000 1.043 57 D HN 0.444 nan 8.370 nan 0.000 0.506 58 H N 3.893 122.948 119.070 -0.026 0.000 2.353 58 H HA -0.211 4.348 4.556 0.006 0.000 0.298 58 H C 1.253 176.558 175.328 -0.039 0.000 1.103 58 H CA 1.966 57.991 56.048 -0.038 0.000 1.293 58 H CB 0.391 30.129 29.762 -0.040 0.000 1.372 58 H HN 0.514 nan 8.280 nan 0.000 0.501 59 A N 1.642 124.511 122.820 0.081 0.000 1.897 59 A HA -0.058 4.265 4.320 0.005 0.000 0.215 59 A C 2.852 180.403 177.584 -0.056 0.000 1.181 59 A CA 0.918 52.967 52.037 0.021 0.000 0.620 59 A CB -0.928 18.105 19.000 0.055 0.000 0.821 59 A HN 0.467 nan 8.150 nan 0.000 0.443 60 L N -0.042 121.158 121.223 -0.039 0.000 2.013 60 L HA -0.199 4.144 4.340 0.005 0.000 0.212 60 L C 2.527 179.338 176.870 -0.098 0.000 1.073 60 L CA 1.885 56.694 54.840 -0.053 0.000 0.753 60 L CB -0.350 41.695 42.059 -0.024 0.000 0.890 60 L HN 0.284 nan 8.230 nan 0.000 0.432 61 V N 0.090 119.936 119.914 -0.113 0.000 2.295 61 V HA -0.313 3.811 4.120 0.005 0.000 0.246 61 V C 2.265 178.197 176.094 -0.270 0.000 1.049 61 V CA 2.048 64.251 62.300 -0.162 0.000 1.024 61 V CB -0.758 30.991 31.823 -0.122 0.000 0.648 61 V HN 0.525 nan 8.190 nan 0.000 0.447 62 N N -0.343 118.191 118.700 -0.275 0.000 2.166 62 N HA -0.194 4.550 4.740 0.005 0.000 0.186 62 N C 1.960 177.348 175.510 -0.203 0.000 1.019 62 N CA 1.314 54.205 53.050 -0.265 0.000 0.856 62 N CB -0.171 38.134 38.487 -0.304 0.000 0.993 62 N HN 0.545 nan 8.380 nan 0.000 0.426 63 Q N 1.399 121.099 119.800 -0.167 0.000 2.016 63 Q HA -0.079 4.264 4.340 0.005 0.000 0.200 63 Q C 2.271 178.169 176.000 -0.170 0.000 0.978 63 Q CA 0.879 56.603 55.803 -0.131 0.000 0.833 63 Q CB -0.218 28.467 28.738 -0.089 0.000 0.895 63 Q HN 0.358 nan 8.270 nan 0.000 0.427 64 L N 0.333 121.422 121.223 -0.224 0.000 1.989 64 L HA -0.219 4.124 4.340 0.005 0.000 0.211 64 L C 2.661 179.258 176.870 -0.455 0.000 1.071 64 L CA 1.227 55.884 54.840 -0.304 0.000 0.749 64 L CB -0.459 41.398 42.059 -0.336 0.000 0.890 64 L HN 0.224 nan 8.230 nan 0.000 0.431 65 I N -0.497 119.712 120.570 -0.600 0.000 2.286 65 I HA -0.149 4.024 4.170 0.005 0.000 0.245 65 I C 2.648 178.615 176.117 -0.251 0.000 1.104 65 I CA 1.168 62.166 61.300 -0.503 0.000 1.397 65 I CB -0.813 36.906 38.000 -0.468 0.000 1.072 65 I HN 0.267 nan 8.210 nan 0.000 0.417 66 G N 0.759 109.434 108.800 -0.208 0.000 2.446 66 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 66 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 66 G C 1.233 176.071 174.900 -0.104 0.000 1.168 66 G CA 1.117 46.138 45.100 -0.131 0.000 0.771 66 G HN 0.274 nan 8.290 nan 0.000 0.551 67 D N -0.210 120.124 120.400 -0.110 0.000 2.144 67 D HA -0.056 4.587 4.640 0.005 0.000 0.200 67 D C 2.319 178.582 176.300 -0.062 0.000 0.978 67 D CA 0.472 54.428 54.000 -0.074 0.000 0.833 67 D CB -0.168 40.592 40.800 -0.067 0.000 0.961 67 D HN 0.271 nan 8.370 nan 0.000 0.470 68 L N 0.502 121.675 121.223 -0.083 0.000 2.162 68 L HA 0.027 4.370 4.340 0.005 0.000 0.205 68 L C -0.046 176.801 176.870 -0.038 0.000 1.086 68 L CA 0.857 55.668 54.840 -0.049 0.000 0.778 68 L CB -0.208 41.824 42.059 -0.044 0.000 0.928 68 L HN -0.087 nan 8.230 nan 0.000 0.446 69 Q N 0.309 120.075 119.800 -0.056 0.000 2.454 69 Q HA -0.142 4.202 4.340 0.005 0.000 0.341 69 Q C -2.087 173.905 176.000 -0.014 0.000 1.437 69 Q CA 0.615 56.397 55.803 -0.035 0.000 0.935 69 Q CB -1.966 26.758 28.738 -0.023 0.000 1.164 69 Q HN 0.387 nan 8.270 nan 0.000 0.373 70 P HA 0.054 nan 4.420 nan 0.000 0.272 70 P C 0.564 177.882 177.300 0.030 0.000 1.223 70 P CA -0.151 62.965 63.100 0.026 0.000 0.784 70 P CB 0.698 32.437 31.700 0.065 0.000 0.923 71 D N 0.274 120.692 120.400 0.031 0.000 2.224 71 D HA 0.044 4.687 4.640 0.005 0.000 0.205 71 D C 0.627 176.956 176.300 0.048 0.000 0.965 71 D CA 1.299 55.318 54.000 0.033 0.000 0.852 71 D CB 0.346 41.158 40.800 0.021 0.000 0.947 71 D HN 0.472 nan 8.370 nan 0.000 0.494 72 A N 0.115 122.967 122.820 0.053 0.000 2.574 72 A HA 0.506 4.830 4.320 0.005 0.000 0.297 72 A C -1.186 176.428 177.584 0.050 0.000 1.062 72 A CA -0.580 51.491 52.037 0.055 0.000 0.686 72 A CB 1.955 20.979 19.000 0.041 0.000 1.285 72 A HN -0.096 nan 8.150 nan 0.000 0.403 73 V N 1.730 121.638 119.914 -0.011 0.000 2.417 73 V HA 0.486 4.609 4.120 0.005 0.000 0.291 73 V C -0.480 175.423 176.094 -0.317 0.000 1.024 73 V CA -0.522 61.707 62.300 -0.120 0.000 0.861 73 V CB 1.583 33.324 31.823 -0.136 0.000 0.985 73 V HN 0.677 nan 8.190 nan 0.000 0.436 74 V N 4.605 124.425 119.914 -0.157 0.000 2.311 74 V HA 0.299 4.422 4.120 0.005 0.000 0.275 74 V C -0.333 175.777 176.094 0.028 0.000 1.022 74 V CA -0.593 61.684 62.300 -0.038 0.000 0.830 74 V CB 0.948 32.806 31.823 0.058 0.000 1.012 74 V HN 0.907 nan 8.190 nan 0.000 0.452 75 H N 3.909 122.955 119.070 -0.039 0.000 2.746 75 H HA 0.354 4.914 4.556 0.005 0.000 0.269 75 H C 1.008 176.539 175.328 0.338 0.000 1.248 75 H CA 0.036 56.150 56.048 0.111 0.000 1.258 75 H CB 1.202 31.071 29.762 0.179 0.000 1.441 75 H HN 0.684 nan 8.280 nan 0.000 0.508 76 T N 0.954 115.576 114.554 0.114 0.000 3.022 76 T HA 0.370 4.723 4.350 0.005 0.000 0.250 76 T C 0.976 175.638 174.700 -0.064 0.000 1.060 76 T CA 0.136 62.195 62.100 -0.069 0.000 1.013 76 T CB -0.073 68.633 68.868 -0.271 0.000 0.982 76 T HN 0.561 nan 8.240 nan 0.000 0.508 77 A N 1.282 124.128 122.820 0.043 0.000 2.524 77 A HA 0.695 5.018 4.320 0.005 0.000 0.250 77 A C 0.457 178.116 177.584 0.125 0.000 1.078 77 A CA -0.011 52.090 52.037 0.106 0.000 0.761 77 A CB -0.540 18.568 19.000 0.181 0.000 1.012 77 A HN 1.123 nan 8.150 nan 0.000 0.500 78 A N 2.160 125.082 122.820 0.170 0.000 2.547 78 A HA 0.687 5.010 4.320 0.005 0.000 0.297 78 A C -0.197 177.559 177.584 0.287 0.000 1.056 78 A CA 0.040 52.228 52.037 0.252 0.000 0.688 78 A CB 1.180 20.365 19.000 0.309 0.000 1.282 78 A HN 1.574 nan 8.150 nan 0.000 0.400 79 S N 0.352 116.203 115.700 0.252 0.000 2.508 79 S HA 0.693 5.166 4.470 0.005 0.000 0.284 79 S C -0.029 174.747 174.600 0.293 0.000 1.192 79 S CA 0.320 58.610 58.200 0.151 0.000 1.070 79 S CB 0.409 63.673 63.200 0.108 0.000 1.004 79 S HN 1.643 nan 8.310 nan 0.000 0.493 80 Y N 2.948 123.306 120.300 0.097 0.000 2.604 80 Y HA 0.294 4.847 4.550 0.005 0.000 0.304 80 Y C 1.297 177.175 175.900 -0.037 0.000 0.937 80 Y CA 0.086 58.186 58.100 0.001 0.000 0.999 80 Y CB -0.574 37.673 38.460 -0.355 0.000 1.428 80 Y HN 0.605 nan 8.280 nan 0.000 0.586 81 K N 0.978 121.091 120.400 -0.478 0.000 2.280 81 K HA -0.097 4.227 4.320 0.005 0.000 0.202 81 K C -0.327 176.247 176.600 -0.043 0.000 1.047 81 K CA 1.683 57.809 56.287 -0.268 0.000 0.942 81 K CB 0.049 32.343 32.500 -0.343 0.000 0.739 81 K HN 0.250 nan 8.250 nan 0.000 0.457 82 D N 1.253 121.651 120.400 -0.003 0.000 2.453 82 D HA 0.184 4.827 4.640 0.005 0.000 0.238 82 D C -1.906 174.466 176.300 0.120 0.000 1.088 82 D CA -2.806 51.224 54.000 0.051 0.000 0.854 82 D CB 1.911 42.736 40.800 0.041 0.000 1.076 82 D HN -0.126 nan 8.370 nan 0.000 0.533 83 P HA -0.050 nan 4.420 nan 0.000 0.225 83 P C 0.288 177.783 177.300 0.325 0.000 1.148 83 P CA 0.705 63.932 63.100 0.213 0.000 0.779 83 P CB 0.582 32.382 31.700 0.167 0.000 0.780 84 D N -0.810 119.710 120.400 0.201 0.000 2.339 84 D HA -0.024 4.619 4.640 0.005 0.000 0.217 84 D C 0.291 176.628 176.300 0.062 0.000 1.050 84 D CA 0.461 54.513 54.000 0.087 0.000 0.856 84 D CB -0.171 40.607 40.800 -0.037 0.000 0.922 84 D HN 0.113 nan 8.370 nan 0.000 0.518 85 D N 0.169 120.697 120.400 0.214 0.000 2.741 85 D HA -0.019 4.625 4.640 0.005 0.000 0.233 85 D C 0.749 177.284 176.300 0.390 0.000 1.160 85 D CA -0.539 53.590 54.000 0.214 0.000 1.003 85 D CB -0.187 40.705 40.800 0.153 0.000 1.064 85 D HN -0.023 nan 8.370 nan 0.000 0.503 86 W N 0.933 122.302 121.300 0.115 0.000 2.374 86 W HA -0.146 4.517 4.660 0.005 0.000 0.288 86 W C 1.793 178.389 176.519 0.128 0.000 1.218 86 W CA 0.192 57.604 57.345 0.112 0.000 1.245 86 W CB -1.413 28.106 29.460 0.099 0.000 1.126 86 W HN 0.432 nan 8.180 nan 0.000 0.545 87 Y N 1.813 122.270 120.300 0.261 0.000 2.089 87 Y HA -0.260 4.294 4.550 0.005 0.000 0.282 87 Y C 2.310 178.289 175.900 0.131 0.000 1.139 87 Y CA 2.267 60.464 58.100 0.161 0.000 1.123 87 Y CB -0.795 37.726 38.460 0.102 0.000 0.980 87 Y HN -0.207 nan 8.280 nan 0.000 0.493 88 N N 0.492 119.308 118.700 0.194 0.000 2.188 88 N HA -0.164 4.579 4.740 0.005 0.000 0.184 88 N C 1.270 176.813 175.510 0.055 0.000 1.018 88 N CA 1.550 54.648 53.050 0.080 0.000 0.858 88 N CB -0.434 38.143 38.487 0.149 0.000 0.989 88 N HN 0.469 nan 8.380 nan 0.000 0.426 89 D N -0.128 120.344 120.400 0.120 0.000 2.104 89 D HA -0.117 4.526 4.640 0.005 0.000 0.194 89 D C 2.084 178.425 176.300 0.068 0.000 0.994 89 D CA 1.709 55.785 54.000 0.126 0.000 0.830 89 D CB -0.553 40.345 40.800 0.163 0.000 0.959 89 D HN 0.440 nan 8.370 nan 0.000 0.452 90 T N -1.079 113.493 114.554 0.030 0.000 2.896 90 T HA -0.064 4.289 4.350 0.005 0.000 0.263 90 T C 2.012 176.671 174.700 -0.069 0.000 1.050 90 T CA 0.352 62.444 62.100 -0.013 0.000 1.140 90 T CB -0.489 68.375 68.868 -0.006 0.000 0.877 90 T HN 0.022 nan 8.240 nan 0.000 0.457 91 L N 1.672 122.795 121.223 -0.168 0.000 2.056 91 L HA 0.030 4.373 4.340 0.005 0.000 0.207 91 L C 2.576 179.406 176.870 -0.067 0.000 1.078 91 L CA 1.864 56.587 54.840 -0.195 0.000 0.749 91 L CB -1.068 40.752 42.059 -0.398 0.000 0.901 91 L HN 0.269 nan 8.230 nan 0.000 0.433 92 T N -0.395 114.152 114.554 -0.012 0.000 2.735 92 T HA -0.057 4.296 4.350 0.005 0.000 0.256 92 T C 1.636 176.396 174.700 0.099 0.000 1.042 92 T CA 1.375 63.508 62.100 0.056 0.000 1.147 92 T CB -0.218 68.701 68.868 0.085 0.000 0.865 92 T HN 0.311 nan 8.240 nan 0.000 0.421 93 N N 0.591 119.356 118.700 0.108 0.000 2.216 93 N HA -0.002 4.741 4.740 0.005 0.000 0.183 93 N C 1.904 177.474 175.510 0.100 0.000 1.017 93 N CA 0.757 53.892 53.050 0.142 0.000 0.861 93 N CB -0.632 37.934 38.487 0.130 0.000 0.986 93 N HN 0.401 nan 8.380 nan 0.000 0.428 94 C N -0.583 118.741 119.300 0.041 0.000 2.664 94 C HA 0.210 4.673 4.460 0.005 0.000 0.285 94 C C 2.797 177.747 174.990 -0.067 0.000 1.386 94 C CA -0.221 58.801 59.018 0.007 0.000 1.753 94 C CB -0.727 27.020 27.740 0.013 0.000 2.115 94 C HN 0.143 nan 8.230 nan 0.000 0.577 95 V N 1.862 121.739 119.914 -0.061 0.000 2.223 95 V HA -0.089 4.034 4.120 0.005 0.000 0.244 95 V C 2.712 178.770 176.094 -0.059 0.000 1.045 95 V CA 2.644 64.898 62.300 -0.077 0.000 1.000 95 V CB -1.740 30.045 31.823 -0.063 0.000 0.635 95 V HN 0.682 nan 8.190 nan 0.000 0.445 96 G N -0.067 108.722 108.800 -0.017 0.000 2.476 96 G HA2 -0.223 3.740 3.960 0.005 0.000 0.218 96 G HA3 -0.223 3.740 3.960 0.005 0.000 0.218 96 G C 1.620 176.517 174.900 -0.005 0.000 1.164 96 G CA 1.206 46.313 45.100 0.012 0.000 0.768 96 G HN 0.631 nan 8.290 nan 0.000 0.560 97 G N 0.831 109.655 108.800 0.041 0.000 2.421 97 G HA2 -0.187 3.776 3.960 0.005 0.000 0.216 97 G HA3 -0.187 3.776 3.960 0.005 0.000 0.216 97 G C 2.267 177.087 174.900 -0.132 0.000 1.171 97 G CA 2.115 47.247 45.100 0.054 0.000 0.775 97 G HN 0.779 nan 8.290 nan 0.000 0.543 98 S N 0.868 116.425 115.700 -0.237 0.000 2.382 98 S HA -0.164 4.309 4.470 0.005 0.000 0.228 98 S C 1.944 176.384 174.600 -0.266 0.000 1.027 98 S CA 1.606 59.539 58.200 -0.444 0.000 0.991 98 S CB -0.746 61.906 63.200 -0.913 0.000 0.823 98 S HN 0.595 nan 8.310 nan 0.000 0.469 99 N N 1.112 119.715 118.700 -0.162 0.000 2.036 99 N HA -0.114 4.629 4.740 0.005 0.000 0.195 99 N C 1.674 177.111 175.510 -0.121 0.000 1.037 99 N CA 1.664 54.652 53.050 -0.103 0.000 0.855 99 N CB -0.446 38.001 38.487 -0.066 0.000 1.033 99 N HN 0.258 nan 8.380 nan 0.000 0.423 100 V N 0.725 120.570 119.914 -0.115 0.000 2.295 100 V HA -0.178 3.945 4.120 0.005 0.000 0.246 100 V C 2.255 178.381 176.094 0.052 0.000 1.049 100 V CA 1.298 63.566 62.300 -0.053 0.000 1.024 100 V CB -0.432 31.262 31.823 -0.216 0.000 0.648 100 V HN 0.160 nan 8.190 nan 0.000 0.447 101 V N -0.480 119.386 119.914 -0.080 0.000 2.261 101 V HA -0.345 3.778 4.120 0.005 0.000 0.246 101 V C 2.396 178.405 176.094 -0.141 0.000 1.047 101 V CA 2.445 64.604 62.300 -0.234 0.000 1.015 101 V CB -0.665 30.923 31.823 -0.391 0.000 0.642 101 V HN 0.564 nan 8.190 nan 0.000 0.446 102 Q N -0.570 119.158 119.800 -0.120 0.000 2.119 102 Q HA -0.155 4.188 4.340 0.005 0.000 0.201 102 Q C 2.280 178.241 176.000 -0.065 0.000 0.972 102 Q CA 1.622 57.378 55.803 -0.079 0.000 0.847 102 Q CB -0.254 28.450 28.738 -0.056 0.000 0.903 102 Q HN 0.659 nan 8.270 nan 0.000 0.433 103 A N 0.562 123.332 122.820 -0.083 0.000 1.933 103 A HA -0.125 4.198 4.320 0.005 0.000 0.218 103 A C 2.221 179.774 177.584 -0.050 0.000 1.175 103 A CA 1.547 53.524 52.037 -0.101 0.000 0.628 103 A CB -0.836 18.064 19.000 -0.167 0.000 0.814 103 A HN 0.512 nan 8.150 nan 0.000 0.444 104 A N -0.235 122.598 122.820 0.022 0.000 1.877 104 A HA -0.165 4.158 4.320 0.005 0.000 0.216 104 A C 2.261 179.871 177.584 0.043 0.000 1.186 104 A CA 2.499 54.592 52.037 0.093 0.000 0.620 104 A CB -0.712 18.477 19.000 0.314 0.000 0.822 104 A HN 0.469 nan 8.150 nan 0.000 0.443 105 K N 0.269 120.669 120.400 -0.000 0.000 2.026 105 K HA -0.147 4.176 4.320 0.005 0.000 0.208 105 K C 2.253 178.840 176.600 -0.022 0.000 1.048 105 K CA 1.954 58.228 56.287 -0.022 0.000 0.929 105 K CB -0.624 31.841 32.500 -0.059 0.000 0.713 105 K HN 0.689 nan 8.250 nan 0.000 0.439 106 K N -0.031 120.352 120.400 -0.030 0.000 2.152 106 K HA -0.122 4.201 4.320 0.005 0.000 0.206 106 K C 1.105 177.688 176.600 -0.028 0.000 1.048 106 K CA 1.930 58.199 56.287 -0.030 0.000 0.933 106 K CB -0.214 32.264 32.500 -0.037 0.000 0.721 106 K HN 0.304 nan 8.250 nan 0.000 0.447 107 N N 1.510 120.194 118.700 -0.028 0.000 2.251 107 N HA 0.019 4.763 4.740 0.005 0.000 0.217 107 N C -0.763 174.742 175.510 -0.008 0.000 1.124 107 N CA 0.055 53.089 53.050 -0.027 0.000 0.843 107 N CB 0.377 38.836 38.487 -0.047 0.000 1.024 107 N HN 0.214 nan 8.380 nan 0.000 0.501 108 N N 0.315 119.015 118.700 0.001 0.000 2.727 108 N HA -0.148 4.595 4.740 0.005 0.000 0.249 108 N C -0.520 175.007 175.510 0.029 0.000 1.048 108 N CA 0.351 53.407 53.050 0.011 0.000 0.714 108 N CB -1.568 36.921 38.487 0.003 0.000 0.959 108 N HN 0.031 nan 8.380 nan 0.000 0.544 109 V N 0.203 120.147 119.914 0.049 0.000 2.521 109 V HA 0.167 4.290 4.120 0.005 0.000 0.286 109 V C 2.038 178.186 176.094 0.090 0.000 1.034 109 V CA 0.897 63.242 62.300 0.074 0.000 1.045 109 V CB 1.310 33.202 31.823 0.115 0.000 0.974 109 V HN 0.506 nan 8.190 nan 0.000 0.480 110 G N 5.643 114.489 108.800 0.076 0.000 2.421 110 G HA2 -0.031 3.932 3.960 0.005 0.000 0.217 110 G HA3 -0.031 3.932 3.960 0.005 0.000 0.217 110 G C 0.722 175.684 174.900 0.105 0.000 1.143 110 G CA 0.229 45.375 45.100 0.076 0.000 0.784 110 G HN 0.487 nan 8.290 nan 0.000 0.541 111 R N -1.174 119.400 120.500 0.123 0.000 2.621 111 R HA 0.499 4.842 4.340 0.005 0.000 0.284 111 R C -2.199 174.230 176.300 0.215 0.000 0.998 111 R CA -0.861 55.326 56.100 0.145 0.000 0.895 111 R CB 1.645 31.995 30.300 0.083 0.000 1.195 111 R HN 0.105 nan 8.270 nan 0.000 0.450 112 F N 2.147 122.165 119.950 0.114 0.000 2.539 112 F HA 0.488 5.019 4.527 0.006 0.000 0.318 112 F C -0.946 174.939 175.800 0.142 0.000 1.135 112 F CA -0.725 57.360 58.000 0.140 0.000 0.915 112 F CB 1.587 40.677 39.000 0.150 0.000 1.176 112 F HN 0.123 nan 8.300 nan 0.000 0.440 113 V N 6.770 126.688 119.914 0.006 0.000 2.448 113 V HA 0.399 4.522 4.120 0.005 0.000 0.295 113 V C -1.240 174.855 176.094 0.002 0.000 1.025 113 V CA -0.882 61.417 62.300 -0.002 0.000 0.859 113 V CB 1.387 33.181 31.823 -0.049 0.000 0.988 113 V HN 0.688 nan 8.190 nan 0.000 0.431 114 Y N 4.774 124.943 120.300 -0.218 0.000 2.570 114 Y HA 0.811 5.365 4.550 0.006 0.000 0.345 114 Y C -1.449 174.082 175.900 -0.615 0.000 1.014 114 Y CA -2.176 55.845 58.100 -0.131 0.000 1.063 114 Y CB 2.172 40.745 38.460 0.188 0.000 1.272 114 Y HN 0.499 nan 8.280 nan 0.000 0.477 115 F N 3.169 122.682 119.950 -0.728 0.000 2.539 115 F HA 0.504 5.035 4.527 0.006 0.000 0.318 115 F C -0.649 174.669 175.800 -0.803 0.000 1.135 115 F CA -0.699 57.006 58.000 -0.492 0.000 0.915 115 F CB 2.020 40.863 39.000 -0.261 0.000 1.176 115 F HN 0.379 nan 8.300 nan 0.000 0.440 116 Q N 1.405 121.030 119.800 -0.293 0.000 2.397 116 Q HA 0.456 4.799 4.340 0.005 0.000 0.275 116 Q C -0.748 175.192 176.000 -0.100 0.000 1.090 116 Q CA -0.656 54.991 55.803 -0.260 0.000 0.809 116 Q CB 2.261 30.926 28.738 -0.122 0.000 1.362 116 Q HN 0.617 nan 8.270 nan 0.000 0.431 117 T N 1.664 116.134 114.554 -0.140 0.000 2.869 117 T HA 0.518 4.871 4.350 0.005 0.000 0.295 117 T C 0.811 175.447 174.700 -0.106 0.000 0.987 117 T CA 0.306 62.359 62.100 -0.078 0.000 1.109 117 T CB 0.541 69.368 68.868 -0.068 0.000 0.932 117 T HN 0.723 nan 8.240 nan 0.000 0.518 118 A N 4.756 127.546 122.820 -0.048 0.000 2.216 118 A HA 0.104 4.427 4.320 0.005 0.000 0.214 118 A C 2.144 179.691 177.584 -0.061 0.000 1.160 118 A CA 0.795 52.805 52.037 -0.044 0.000 0.725 118 A CB -0.677 18.349 19.000 0.042 0.000 0.784 118 A HN 0.909 nan 8.150 nan 0.000 0.472 119 L N -0.043 121.144 121.223 -0.060 0.000 2.450 119 L HA -0.249 4.094 4.340 0.005 0.000 0.224 119 L C 2.719 179.524 176.870 -0.109 0.000 1.149 119 L CA 0.940 55.752 54.840 -0.047 0.000 0.816 119 L CB -0.967 41.095 42.059 0.004 0.000 0.932 119 L HN 0.786 nan 8.230 nan 0.000 0.449 120 C N -1.644 117.519 119.300 -0.227 0.000 2.398 120 C HA -0.231 4.232 4.460 0.005 0.000 0.282 120 C C 2.352 177.199 174.990 -0.238 0.000 1.275 120 C CA 0.227 59.075 59.018 -0.283 0.000 1.797 120 C CB -1.607 25.889 27.740 -0.407 0.000 1.991 120 C HN 0.485 nan 8.230 nan 0.000 0.505 121 Y N 2.594 122.869 120.300 -0.043 0.000 2.544 121 Y HA 0.415 4.968 4.550 0.005 0.000 0.286 121 Y C 1.757 177.629 175.900 -0.046 0.000 1.141 121 Y CA 0.576 58.622 58.100 -0.089 0.000 1.299 121 Y CB -0.952 37.288 38.460 -0.365 0.000 1.030 121 Y HN 0.768 nan 8.280 nan 0.000 0.543 122 G N -0.544 108.308 108.800 0.087 0.000 2.612 122 G HA2 -0.119 3.844 3.960 0.005 0.000 0.686 122 G HA3 -0.119 3.844 3.960 0.005 0.000 0.686 122 G C 0.497 175.425 174.900 0.047 0.000 1.274 122 G CA -0.454 44.689 45.100 0.072 0.000 0.849 122 G HN 0.453 nan 8.290 nan 0.000 0.595 123 V N -2.528 117.411 119.914 0.041 0.000 2.548 123 V HA 0.357 4.480 4.120 0.005 0.000 0.249 123 V C 1.131 177.241 176.094 0.027 0.000 1.055 123 V CA 2.457 64.776 62.300 0.031 0.000 1.065 123 V CB -0.187 31.657 31.823 0.034 0.000 0.681 123 V HN 0.874 nan 8.190 nan 0.000 0.462 124 K N 1.812 122.235 120.400 0.039 0.000 2.626 124 K HA 0.474 4.797 4.320 0.005 0.000 0.223 124 K C -2.838 173.798 176.600 0.061 0.000 0.992 124 K CA -1.845 54.464 56.287 0.037 0.000 1.024 124 K CB 1.530 34.053 32.500 0.038 0.000 1.225 124 K HN 0.285 nan 8.250 nan 0.000 0.498 125 P HA 0.056 nan 4.420 nan 0.000 0.270 125 P C 0.457 177.874 177.300 0.195 0.000 1.223 125 P CA -0.297 62.864 63.100 0.101 0.000 0.785 125 P CB 0.512 32.104 31.700 -0.179 0.000 0.923 126 I N -2.628 118.170 120.570 0.379 0.000 3.928 126 I HA 0.253 4.427 4.170 0.005 0.000 0.335 126 I C 0.032 176.198 176.117 0.083 0.000 1.325 126 I CA 0.022 61.400 61.300 0.130 0.000 1.107 126 I CB -0.241 37.767 38.000 0.014 0.000 1.014 126 I HN 0.178 nan 8.210 nan 0.000 0.400 127 Q N 1.714 121.611 119.800 0.162 0.000 2.377 127 Q HA 0.643 4.986 4.340 0.005 0.000 0.271 127 Q C -1.068 174.949 176.000 0.029 0.000 1.077 127 Q CA -0.683 55.169 55.803 0.082 0.000 0.820 127 Q CB 2.406 31.209 28.738 0.108 0.000 1.347 127 Q HN 0.244 nan 8.270 nan 0.000 0.444 128 Q N 2.034 121.836 119.800 0.005 0.000 2.309 128 Q HA 0.354 4.697 4.340 0.005 0.000 0.254 128 Q C -2.573 173.420 176.000 -0.013 0.000 0.938 128 Q CA -1.436 54.357 55.803 -0.016 0.000 0.789 128 Q CB 1.206 29.937 28.738 -0.012 0.000 1.313 128 Q HN 0.404 nan 8.270 nan 0.000 0.438 129 P HA 0.130 nan 4.420 nan 0.000 0.272 129 P C -0.672 176.598 177.300 -0.050 0.000 1.230 129 P CA -0.394 62.682 63.100 -0.039 0.000 0.788 129 P CB 0.715 32.401 31.700 -0.025 0.000 0.949 130 V N 3.112 122.952 119.914 -0.124 0.000 2.521 130 V HA 0.121 4.244 4.120 0.005 0.000 0.286 130 V C 1.261 177.312 176.094 -0.071 0.000 1.034 130 V CA -0.054 62.120 62.300 -0.210 0.000 1.045 130 V CB -0.196 31.321 31.823 -0.510 0.000 0.974 130 V HN 0.510 nan 8.190 nan 0.000 0.480 131 R N 3.617 124.114 120.500 -0.005 0.000 2.691 131 R HA 0.507 4.850 4.340 0.005 0.000 0.259 131 R C 0.789 177.161 176.300 0.120 0.000 1.048 131 R CA -0.912 55.250 56.100 0.102 0.000 1.086 131 R CB 1.066 31.395 30.300 0.048 0.000 1.166 131 R HN 0.527 nan 8.270 nan 0.000 0.526 132 L N 1.154 122.414 121.223 0.062 0.000 2.465 132 L HA -0.127 4.216 4.340 0.005 0.000 0.224 132 L C 1.249 178.199 176.870 0.134 0.000 1.145 132 L CA 0.923 55.794 54.840 0.053 0.000 0.834 132 L CB -0.304 41.684 42.059 -0.120 0.000 0.944 132 L HN 0.708 nan 8.230 nan 0.000 0.451 133 D N -2.624 117.831 120.400 0.091 0.000 2.349 133 D HA -0.117 4.527 4.640 0.005 0.000 0.214 133 D C 0.892 177.257 176.300 0.108 0.000 1.063 133 D CA -0.268 53.784 54.000 0.087 0.000 0.847 133 D CB -0.340 40.481 40.800 0.035 0.000 0.933 133 D HN 0.172 nan 8.370 nan 0.000 0.513 134 H N 2.136 121.215 119.070 0.015 0.000 3.064 134 H HA 0.084 4.643 4.556 0.006 0.000 0.329 134 H C -1.998 173.417 175.328 0.145 0.000 1.020 134 H CA -0.744 55.294 56.048 -0.017 0.000 1.402 134 H CB 0.630 30.193 29.762 -0.331 0.000 1.379 134 H HN -0.024 nan 8.280 nan 0.000 0.594 135 P HA 0.030 nan 4.420 nan 0.000 0.265 135 P C -0.303 177.203 177.300 0.343 0.000 1.187 135 P CA 0.377 63.536 63.100 0.098 0.000 0.766 135 P CB 0.409 32.069 31.700 -0.067 0.000 0.820 136 R N 2.600 123.226 120.500 0.210 0.000 2.298 136 R HA 0.260 4.604 4.340 0.005 0.000 0.310 136 R C 0.351 176.715 176.300 0.107 0.000 1.068 136 R CA -0.089 56.105 56.100 0.155 0.000 0.957 136 R CB 0.103 30.438 30.300 0.058 0.000 1.003 136 R HN 0.350 nan 8.270 nan 0.000 0.454 137 N N 3.687 122.450 118.700 0.104 0.000 2.703 137 N HA 0.175 4.918 4.740 0.005 0.000 0.283 137 N C -2.208 173.315 175.510 0.021 0.000 1.851 137 N CA -1.923 51.168 53.050 0.069 0.000 0.826 137 N CB 0.992 39.548 38.487 0.115 0.000 1.239 137 N HN 0.312 nan 8.380 nan 0.000 0.495 138 P HA 0.126 nan 4.420 nan 0.000 0.249 138 P C 0.242 177.510 177.300 -0.054 0.000 1.229 138 P CA 0.246 63.315 63.100 -0.052 0.000 0.788 138 P CB 0.169 31.822 31.700 -0.079 0.000 1.072 139 A N 1.541 124.337 122.820 -0.040 0.000 2.916 139 A HA 0.072 4.395 4.320 0.005 0.000 0.254 139 A C 1.204 178.768 177.584 -0.034 0.000 1.544 139 A CA -0.320 51.685 52.037 -0.053 0.000 1.224 139 A CB -1.527 17.444 19.000 -0.047 0.000 1.012 139 A HN 0.318 nan 8.150 nan 0.000 0.636 140 N N -0.588 118.099 118.700 -0.022 0.000 2.184 140 N HA 0.038 4.781 4.740 0.005 0.000 0.206 140 N C -0.147 175.374 175.510 0.018 0.000 1.151 140 N CA 0.695 53.748 53.050 0.006 0.000 0.878 140 N CB 0.437 38.937 38.487 0.022 0.000 1.014 140 N HN 0.451 nan 8.380 nan 0.000 0.512 141 S N -1.683 114.012 115.700 -0.008 0.000 2.597 141 S HA 0.189 4.662 4.470 0.005 0.000 0.274 141 S C 0.294 174.858 174.600 -0.059 0.000 1.132 141 S CA -0.464 57.750 58.200 0.022 0.000 0.835 141 S CB 1.376 64.641 63.200 0.108 0.000 1.092 141 S HN -0.075 nan 8.310 nan 0.000 0.457 142 S N 0.004 115.655 115.700 -0.082 0.000 2.370 142 S HA -0.156 4.317 4.470 0.005 0.000 0.226 142 S C 1.589 176.189 174.600 -0.001 0.000 1.033 142 S CA 1.891 59.972 58.200 -0.199 0.000 1.011 142 S CB -0.929 62.170 63.200 -0.169 0.000 0.852 142 S HN 0.781 nan 8.310 nan 0.000 0.457 143 Y N 2.274 122.573 120.300 -0.002 0.000 2.053 143 Y HA -0.177 4.376 4.550 0.005 0.000 0.277 143 Y C 2.498 178.401 175.900 0.005 0.000 1.159 143 Y CA 1.645 59.769 58.100 0.040 0.000 1.125 143 Y CB -1.252 37.255 38.460 0.079 0.000 0.969 143 Y HN 0.294 nan 8.280 nan 0.000 0.492 144 A N 0.198 122.942 122.820 -0.127 0.000 1.902 144 A HA -0.170 4.153 4.320 0.005 0.000 0.217 144 A C 2.382 179.860 177.584 -0.177 0.000 1.181 144 A CA 2.020 53.922 52.037 -0.226 0.000 0.623 144 A CB -1.192 17.748 19.000 -0.100 0.000 0.818 144 A HN 0.596 nan 8.150 nan 0.000 0.443 145 I N 0.506 120.996 120.570 -0.134 0.000 2.179 145 I HA -0.260 3.914 4.170 0.005 0.000 0.242 145 I C 2.940 178.994 176.117 -0.106 0.000 1.088 145 I CA 1.750 62.974 61.300 -0.127 0.000 1.357 145 I CB -0.253 37.647 38.000 -0.167 0.000 1.051 145 I HN 0.524 nan 8.210 nan 0.000 0.409 146 S N 0.337 115.981 115.700 -0.094 0.000 2.395 146 S HA -0.084 4.390 4.470 0.005 0.000 0.225 146 S C 2.032 176.620 174.600 -0.019 0.000 1.027 146 S CA 0.426 58.603 58.200 -0.039 0.000 0.965 146 S CB -0.214 62.984 63.200 -0.003 0.000 0.812 146 S HN 0.212 nan 8.310 nan 0.000 0.482 147 K N 1.844 122.186 120.400 -0.096 0.000 2.113 147 K HA 0.043 4.366 4.320 0.005 0.000 0.208 147 K C 2.369 178.980 176.600 0.017 0.000 1.047 147 K CA 1.528 57.774 56.287 -0.067 0.000 0.928 147 K CB -0.852 31.438 32.500 -0.350 0.000 0.716 147 K HN 0.496 nan 8.250 nan 0.000 0.446 148 S N 0.657 116.323 115.700 -0.058 0.000 2.425 148 S HA 0.020 4.493 4.470 0.005 0.000 0.225 148 S C 2.073 176.650 174.600 -0.039 0.000 1.024 148 S CA 0.739 58.910 58.200 -0.048 0.000 0.951 148 S CB -0.003 63.143 63.200 -0.091 0.000 0.796 148 S HN 0.397 nan 8.310 nan 0.000 0.498 149 A N 2.543 125.347 122.820 -0.028 0.000 1.883 149 A HA -0.226 4.097 4.320 0.005 0.000 0.217 149 A C 1.908 179.537 177.584 0.075 0.000 1.186 149 A CA 1.911 53.949 52.037 0.001 0.000 0.624 149 A CB -1.044 17.977 19.000 0.035 0.000 0.822 149 A HN 0.631 nan 8.150 nan 0.000 0.444 150 N N -0.975 117.771 118.700 0.076 0.000 2.069 150 N HA -0.230 4.513 4.740 0.005 0.000 0.191 150 N C 1.943 177.347 175.510 -0.176 0.000 1.031 150 N CA 1.395 54.461 53.050 0.028 0.000 0.852 150 N CB -0.173 38.364 38.487 0.082 0.000 1.018 150 N HN 0.678 nan 8.380 nan 0.000 0.423 151 E N 0.350 120.464 120.200 -0.142 0.000 2.058 151 E HA -0.234 4.119 4.350 0.005 0.000 0.194 151 E C 1.126 177.593 176.600 -0.223 0.000 0.997 151 E CA 1.525 57.805 56.400 -0.200 0.000 0.801 151 E CB 0.040 29.765 29.700 0.042 0.000 0.746 151 E HN 0.380 nan 8.360 nan 0.000 0.450 152 D N -0.341 119.967 120.400 -0.154 0.000 2.116 152 D HA -0.203 4.440 4.640 0.005 0.000 0.193 152 D C 1.732 177.903 176.300 -0.216 0.000 0.998 152 D CA 1.196 55.080 54.000 -0.193 0.000 0.836 152 D CB -0.492 40.165 40.800 -0.239 0.000 0.951 152 D HN 0.338 nan 8.370 nan 0.000 0.449 153 Y N 0.745 120.942 120.300 -0.172 0.000 2.224 153 Y HA -0.069 4.484 4.550 0.005 0.000 0.289 153 Y C 2.428 178.188 175.900 -0.234 0.000 1.146 153 Y CA 0.526 58.551 58.100 -0.125 0.000 1.182 153 Y CB -0.293 38.084 38.460 -0.139 0.000 0.983 153 Y HN -0.008 nan 8.280 nan 0.000 0.524 154 L N -0.177 120.867 121.223 -0.299 0.000 2.005 154 L HA -0.210 4.133 4.340 0.005 0.000 0.207 154 L C 2.237 178.717 176.870 -0.650 0.000 1.072 154 L CA 1.627 56.090 54.840 -0.629 0.000 0.744 154 L CB -0.299 41.218 42.059 -0.903 0.000 0.895 154 L HN 0.257 nan 8.230 nan 0.000 0.433 155 E N -0.512 119.340 120.200 -0.581 0.000 2.058 155 E HA -0.309 4.044 4.350 0.005 0.000 0.194 155 E C 1.955 178.505 176.600 -0.085 0.000 0.997 155 E CA 1.757 57.975 56.400 -0.303 0.000 0.801 155 E CB -0.516 29.101 29.700 -0.137 0.000 0.746 155 E HN 0.571 nan 8.360 nan 0.000 0.450 156 Y N 2.234 122.419 120.300 -0.191 0.000 2.293 156 Y HA -0.191 4.362 4.550 0.005 0.000 0.291 156 Y C 2.559 178.405 175.900 -0.090 0.000 1.137 156 Y CA 1.502 59.522 58.100 -0.133 0.000 1.202 156 Y CB -0.322 38.029 38.460 -0.182 0.000 0.990 156 Y HN 0.032 nan 8.280 nan 0.000 0.537 157 S N -0.738 114.818 115.700 -0.241 0.000 2.419 157 S HA -0.056 4.418 4.470 0.005 0.000 0.235 157 S C 2.052 176.503 174.600 -0.249 0.000 1.019 157 S CA 1.327 59.358 58.200 -0.281 0.000 0.982 157 S CB -1.094 61.978 63.200 -0.214 0.000 0.789 157 S HN 1.039 nan 8.310 nan 0.000 0.490 158 G N 0.579 109.283 108.800 -0.160 0.000 2.195 158 G HA2 -0.224 3.739 3.960 0.005 0.000 0.246 158 G HA3 -0.224 3.739 3.960 0.005 0.000 0.246 158 G C 0.034 174.933 174.900 -0.001 0.000 0.984 158 G CA 0.147 45.200 45.100 -0.079 0.000 0.633 158 G HN 0.560 nan 8.290 nan 0.000 0.525 159 L N 1.031 122.260 121.223 0.011 0.000 2.506 159 L HA 0.250 4.593 4.340 0.005 0.000 0.281 159 L C 0.635 177.630 176.870 0.209 0.000 1.228 159 L CA -0.122 54.768 54.840 0.084 0.000 0.850 159 L CB 0.369 42.437 42.059 0.015 0.000 1.110 159 L HN 0.153 nan 8.230 nan 0.000 0.496 160 D N 2.887 123.387 120.400 0.167 0.000 2.402 160 D HA 0.230 4.874 4.640 0.005 0.000 0.235 160 D C -0.751 175.676 176.300 0.212 0.000 1.226 160 D CA -0.057 54.033 54.000 0.150 0.000 0.918 160 D CB -0.039 40.840 40.800 0.132 0.000 1.043 160 D HN 0.196 nan 8.370 nan 0.000 0.506 161 F N 1.570 121.587 119.950 0.112 0.000 2.579 161 F HA 0.755 5.285 4.527 0.005 0.000 0.324 161 F C -1.240 174.611 175.800 0.084 0.000 1.058 161 F CA -1.244 56.833 58.000 0.128 0.000 0.944 161 F CB 1.026 40.080 39.000 0.090 0.000 1.245 161 F HN -0.088 nan 8.300 nan 0.000 0.477 162 V N 1.312 121.306 119.914 0.133 0.000 2.487 162 V HA 0.484 4.607 4.120 0.005 0.000 0.298 162 V C -0.586 175.532 176.094 0.040 0.000 1.028 162 V CA -0.480 61.800 62.300 -0.034 0.000 0.860 162 V CB 1.873 33.547 31.823 -0.250 0.000 0.991 162 V HN 0.970 nan 8.190 nan 0.000 0.427 163 T N 5.633 120.258 114.554 0.119 0.000 2.770 163 T HA 0.566 4.919 4.350 0.005 0.000 0.283 163 T C -0.627 173.987 174.700 -0.142 0.000 0.988 163 T CA -0.101 62.029 62.100 0.050 0.000 0.957 163 T CB 0.398 69.446 68.868 0.300 0.000 0.930 163 T HN 0.268 nan 8.240 nan 0.000 0.443 164 F N 3.098 122.997 119.950 -0.086 0.000 2.404 164 F HA 0.407 4.938 4.527 0.007 0.000 0.358 164 F C 1.206 177.041 175.800 0.058 0.000 1.120 164 F CA -0.992 57.011 58.000 0.004 0.000 1.144 164 F CB 0.538 39.469 39.000 -0.116 0.000 1.133 164 F HN 0.203 nan 8.300 nan 0.000 0.495 165 R N 4.550 125.267 120.500 0.362 0.000 2.265 165 R HA 0.697 5.040 4.340 0.005 0.000 0.319 165 R C -1.089 175.380 176.300 0.282 0.000 1.006 165 R CA -0.604 55.659 56.100 0.272 0.000 0.880 165 R CB 1.017 31.531 30.300 0.358 0.000 1.077 165 R HN 0.580 nan 8.270 nan 0.000 0.454 166 L N 1.181 122.501 121.223 0.162 0.000 2.371 166 L HA 0.540 4.884 4.340 0.005 0.000 0.262 166 L C 0.552 177.439 176.870 0.029 0.000 1.006 166 L CA -0.497 54.419 54.840 0.127 0.000 0.818 166 L CB 1.990 44.129 42.059 0.135 0.000 1.354 166 L HN 0.670 nan 8.230 nan 0.000 0.415 167 A N 1.301 124.103 122.820 -0.030 0.000 1.974 167 A HA 0.299 4.622 4.320 0.005 0.000 0.219 167 A C 0.327 177.815 177.584 -0.160 0.000 1.479 167 A CA 0.542 52.508 52.037 -0.119 0.000 0.615 167 A CB 0.019 18.902 19.000 -0.195 0.000 1.130 167 A HN 0.733 nan 8.150 nan 0.000 0.497 168 N N -0.652 117.907 118.700 -0.235 0.000 2.295 168 N HA 0.482 5.225 4.740 0.005 0.000 0.293 168 N C -1.789 173.690 175.510 -0.051 0.000 1.040 168 N CA -0.246 52.674 53.050 -0.216 0.000 0.840 168 N CB 2.479 40.658 38.487 -0.515 0.000 1.468 168 N HN 0.087 nan 8.380 nan 0.000 0.478 169 V N 1.734 121.647 119.914 -0.002 0.000 2.417 169 V HA 0.597 4.720 4.120 0.005 0.000 0.291 169 V C 0.349 176.474 176.094 0.051 0.000 1.024 169 V CA -0.697 61.618 62.300 0.027 0.000 0.861 169 V CB 1.382 33.174 31.823 -0.051 0.000 0.985 169 V HN 0.532 nan 8.190 nan 0.000 0.436 170 V N 1.524 121.501 119.914 0.105 0.000 3.181 170 V HA 1.156 5.279 4.120 0.005 0.000 0.308 170 V C 0.021 176.177 176.094 0.103 0.000 1.214 170 V CA 0.051 62.426 62.300 0.125 0.000 1.053 170 V CB 1.471 33.434 31.823 0.235 0.000 1.069 170 V HN 1.658 nan 8.190 nan 0.000 0.441 171 G N 0.880 109.708 108.800 0.048 0.000 2.315 171 G HA2 0.247 4.210 3.960 0.005 0.000 0.296 171 G HA3 0.247 4.210 3.960 0.005 0.000 0.296 171 G C -3.513 171.235 174.900 -0.253 0.000 1.289 171 G CA -0.255 44.867 45.100 0.037 0.000 0.996 171 G HN 0.848 nan 8.290 nan 0.000 0.487 172 P HA 0.353 nan 4.420 nan 0.000 0.266 172 P C 0.462 177.215 177.300 -0.910 0.000 1.195 172 P CA 0.615 63.334 63.100 -0.635 0.000 0.768 172 P CB 0.297 31.823 31.700 -0.289 0.000 0.838 173 R N -1.549 117.793 120.500 -1.931 0.000 3.728 173 R HA -0.202 4.141 4.340 0.005 0.000 0.478 173 R C 0.245 176.236 176.300 -0.515 0.000 0.932 173 R CA 0.404 55.673 56.100 -1.385 0.000 1.317 173 R CB -2.516 27.054 30.300 -1.216 0.000 1.987 173 R HN 0.499 nan 8.270 nan 0.000 0.509 174 N N 1.430 119.929 118.700 -0.335 0.000 2.431 174 N HA 0.167 4.910 4.740 0.005 0.000 0.265 174 N C 0.974 176.591 175.510 0.178 0.000 1.184 174 N CA 0.482 53.515 53.050 -0.028 0.000 0.943 174 N CB 1.244 39.756 38.487 0.041 0.000 1.080 174 N HN 0.200 nan 8.380 nan 0.000 0.477 175 V N 0.551 120.564 119.914 0.164 0.000 3.528 175 V HA 0.340 4.463 4.120 0.005 0.000 0.294 175 V C 0.371 176.564 176.094 0.164 0.000 1.404 175 V CA 0.126 62.555 62.300 0.214 0.000 1.065 175 V CB -1.001 30.965 31.823 0.238 0.000 0.904 175 V HN 0.579 nan 8.190 nan 0.000 0.435 176 S N -0.677 115.100 115.700 0.128 0.000 2.599 176 S HA 0.922 5.396 4.470 0.005 0.000 0.287 176 S C 0.142 174.764 174.600 0.038 0.000 1.105 176 S CA -0.026 58.230 58.200 0.093 0.000 0.899 176 S CB 1.785 65.045 63.200 0.100 0.000 1.100 176 S HN 2.006 nan 8.310 nan 0.000 0.482 177 G N 1.591 110.397 108.800 0.009 0.000 2.660 177 G HA2 -0.063 3.900 3.960 0.005 0.000 0.247 177 G HA3 -0.063 3.900 3.960 0.005 0.000 0.247 177 G C -2.219 172.640 174.900 -0.069 0.000 1.328 177 G CA -0.219 44.875 45.100 -0.010 0.000 0.884 177 G HN 0.675 nan 8.290 nan 0.000 0.531 178 P HA 0.004 nan 4.420 nan 0.000 0.221 178 P C 2.219 179.193 177.300 -0.544 0.000 1.150 178 P CA 1.178 63.987 63.100 -0.485 0.000 0.800 178 P CB 0.185 31.534 31.700 -0.584 0.000 0.787 179 L N 0.741 121.864 121.223 -0.167 0.000 2.005 179 L HA -0.031 4.313 4.340 0.005 0.000 0.207 179 L C -0.420 176.485 176.870 0.058 0.000 1.072 179 L CA 2.229 57.102 54.840 0.055 0.000 0.744 179 L CB -1.759 40.430 42.059 0.216 0.000 0.895 179 L HN 0.020 nan 8.230 nan 0.000 0.433 180 P HA -0.170 nan 4.420 nan 0.000 0.220 180 P C 1.760 178.936 177.300 -0.207 0.000 1.148 180 P CA 1.544 64.357 63.100 -0.478 0.000 0.803 180 P CB -0.024 31.516 31.700 -0.267 0.000 0.782 181 I N -1.669 118.838 120.570 -0.105 0.000 2.202 181 I HA -0.209 3.964 4.170 0.005 0.000 0.242 181 I C 2.421 178.626 176.117 0.145 0.000 1.091 181 I CA 1.187 62.473 61.300 -0.023 0.000 1.368 181 I CB -0.790 37.162 38.000 -0.081 0.000 1.058 181 I HN -0.203 nan 8.210 nan 0.000 0.410 182 F N 0.789 120.794 119.950 0.092 0.000 2.091 182 F HA -0.282 4.247 4.527 0.004 0.000 0.299 182 F C 2.443 178.282 175.800 0.065 0.000 1.103 182 F CA 1.297 59.373 58.000 0.127 0.000 1.228 182 F CB -1.494 37.610 39.000 0.173 0.000 0.984 182 F HN 0.040 nan 8.300 nan 0.000 0.477 183 F N 0.812 120.841 119.950 0.133 0.000 2.069 183 F HA -0.263 4.266 4.527 0.004 0.000 0.298 183 F C 2.674 178.472 175.800 -0.003 0.000 1.113 183 F CA 2.275 60.295 58.000 0.034 0.000 1.214 183 F CB -0.777 38.184 39.000 -0.065 0.000 0.978 183 F HN 0.038 nan 8.300 nan 0.000 0.474 184 Q N 0.286 120.108 119.800 0.036 0.000 2.030 184 Q HA -0.239 4.104 4.340 0.005 0.000 0.204 184 Q C 2.430 178.381 176.000 -0.081 0.000 0.986 184 Q CA 2.054 57.837 55.803 -0.033 0.000 0.843 184 Q CB -0.193 28.573 28.738 0.047 0.000 0.904 184 Q HN 0.437 nan 8.270 nan 0.000 0.420 185 R N -0.136 120.367 120.500 0.005 0.000 2.096 185 R HA -0.089 4.254 4.340 0.005 0.000 0.235 185 R C 2.438 178.722 176.300 -0.027 0.000 1.127 185 R CA 1.152 57.268 56.100 0.026 0.000 0.968 185 R CB -0.238 30.132 30.300 0.117 0.000 0.861 185 R HN 0.320 nan 8.270 nan 0.000 0.440 186 L N 0.544 121.729 121.223 -0.064 0.000 2.093 186 L HA -0.147 4.196 4.340 0.005 0.000 0.208 186 L C 2.546 179.294 176.870 -0.203 0.000 1.085 186 L CA 1.475 56.236 54.840 -0.131 0.000 0.755 186 L CB -0.435 41.527 42.059 -0.161 0.000 0.904 186 L HN 0.279 nan 8.230 nan 0.000 0.435 187 S N -1.112 114.391 115.700 -0.329 0.000 2.489 187 S HA -0.111 4.362 4.470 0.005 0.000 0.228 187 S C 1.500 175.999 174.600 -0.170 0.000 0.995 187 S CA 0.588 58.596 58.200 -0.320 0.000 0.934 187 S CB -0.189 62.677 63.200 -0.556 0.000 0.771 187 S HN 0.479 nan 8.310 nan 0.000 0.522 188 E N 0.781 120.906 120.200 -0.125 0.000 2.479 188 E HA 0.296 4.649 4.350 0.005 0.000 0.193 188 E C 1.034 177.604 176.600 -0.051 0.000 1.049 188 E CA 0.130 56.490 56.400 -0.066 0.000 0.870 188 E CB -0.004 29.673 29.700 -0.039 0.000 0.944 188 E HN 0.670 nan 8.360 nan 0.000 0.492 189 G N 2.230 110.993 108.800 -0.063 0.000 2.176 189 G HA2 -0.313 3.650 3.960 0.005 0.000 0.252 189 G HA3 -0.313 3.650 3.960 0.005 0.000 0.252 189 G C -0.069 174.812 174.900 -0.032 0.000 1.024 189 G CA 0.247 45.317 45.100 -0.050 0.000 0.755 189 G HN 0.127 nan 8.290 nan 0.000 0.507 190 K N -0.300 120.089 120.400 -0.017 0.000 2.123 190 K HA 0.490 4.813 4.320 0.005 0.000 0.259 190 K C 0.411 177.021 176.600 0.016 0.000 0.960 190 K CA -1.000 55.293 56.287 0.010 0.000 0.872 190 K CB 1.149 33.669 32.500 0.034 0.000 1.079 190 K HN 0.048 nan 8.250 nan 0.000 0.440 191 K N 1.766 122.174 120.400 0.013 0.000 2.451 191 K HA 0.032 4.355 4.320 0.005 0.000 0.280 191 K C -1.009 175.611 176.600 0.034 0.000 1.020 191 K CA 0.073 56.337 56.287 -0.038 0.000 1.008 191 K CB 0.148 32.595 32.500 -0.089 0.000 0.917 191 K HN 0.521 nan 8.250 nan 0.000 0.478 192 C N 4.295 123.567 119.300 -0.046 0.000 2.358 192 C HA 0.556 5.019 4.460 0.005 0.000 0.354 192 C C -0.583 174.306 174.990 -0.169 0.000 1.183 192 C CA -0.784 58.274 59.018 0.066 0.000 2.150 192 C CB -0.030 27.762 27.740 0.086 0.000 2.361 192 C HN 0.673 nan 8.230 nan 0.000 0.535 193 F N 1.402 121.373 119.950 0.034 0.000 2.458 193 F HA 0.549 5.079 4.527 0.005 0.000 0.336 193 F C 0.244 176.072 175.800 0.046 0.000 1.114 193 F CA -0.600 57.402 58.000 0.003 0.000 0.987 193 F CB 1.489 40.515 39.000 0.043 0.000 1.130 193 F HN 0.415 nan 8.300 nan 0.000 0.458 194 V N 0.241 120.178 119.914 0.038 0.000 2.409 194 V HA 0.611 4.734 4.120 0.005 0.000 0.291 194 V C -0.135 176.025 176.094 0.110 0.000 1.020 194 V CA -0.627 61.718 62.300 0.075 0.000 0.848 194 V CB 0.751 32.506 31.823 -0.113 0.000 0.990 194 V HN 0.701 nan 8.190 nan 0.000 0.430 195 T N 4.017 118.666 114.554 0.158 0.000 2.897 195 T HA 0.317 4.671 4.350 0.005 0.000 0.294 195 T C 0.250 175.011 174.700 0.101 0.000 1.004 195 T CA -0.393 61.782 62.100 0.124 0.000 1.106 195 T CB 0.780 69.721 68.868 0.122 0.000 0.949 195 T HN 0.768 nan 8.240 nan 0.000 0.520 196 K N 2.232 122.678 120.400 0.077 0.000 2.083 196 K HA 0.510 4.833 4.320 0.005 0.000 0.246 196 K C -0.190 176.450 176.600 0.067 0.000 1.160 196 K CA -0.267 56.058 56.287 0.064 0.000 1.060 196 K CB -0.025 32.504 32.500 0.047 0.000 1.417 196 K HN 0.672 nan 8.250 nan 0.000 0.329 197 A N 2.578 125.447 122.820 0.083 0.000 2.612 197 A HA 0.591 4.914 4.320 0.005 0.000 0.293 197 A C -1.182 176.462 177.584 0.100 0.000 1.075 197 A CA -1.044 51.041 52.037 0.080 0.000 0.680 197 A CB 1.298 20.346 19.000 0.080 0.000 1.279 197 A HN 0.567 nan 8.150 nan 0.000 0.411 198 R N 1.074 121.623 120.500 0.082 0.000 2.437 198 R HA 0.720 5.063 4.340 0.005 0.000 0.310 198 R C -0.909 175.435 176.300 0.074 0.000 0.955 198 R CA -0.847 55.309 56.100 0.094 0.000 0.851 198 R CB 1.909 32.245 30.300 0.060 0.000 1.161 198 R HN 0.630 nan 8.270 nan 0.000 0.446 199 R N 1.029 121.601 120.500 0.120 0.000 2.771 199 R HA 0.236 4.579 4.340 0.005 0.000 0.274 199 R C -1.099 175.151 176.300 -0.083 0.000 0.987 199 R CA -1.145 54.937 56.100 -0.029 0.000 0.908 199 R CB 1.717 31.934 30.300 -0.138 0.000 1.213 199 R HN 0.544 nan 8.270 nan 0.000 0.468 200 D N 0.940 121.195 120.400 -0.243 0.000 2.308 200 D HA 0.299 4.943 4.640 0.005 0.000 0.251 200 D C -0.982 175.051 176.300 -0.444 0.000 1.127 200 D CA 0.151 54.028 54.000 -0.206 0.000 0.876 200 D CB 0.321 41.014 40.800 -0.178 0.000 1.176 200 D HN 0.161 nan 8.370 nan 0.000 0.446 201 F N 2.545 122.491 119.950 -0.008 0.000 2.493 201 F HA 0.400 4.931 4.527 0.006 0.000 0.329 201 F C -0.151 175.674 175.800 0.042 0.000 1.126 201 F CA -0.974 57.041 58.000 0.026 0.000 0.937 201 F CB 1.850 40.876 39.000 0.043 0.000 1.146 201 F HN -0.008 nan 8.300 nan 0.000 0.442 202 V N 4.018 124.060 119.914 0.213 0.000 2.495 202 V HA 0.278 4.401 4.120 0.005 0.000 0.298 202 V C -0.415 175.859 176.094 0.299 0.000 1.031 202 V CA -0.990 61.465 62.300 0.257 0.000 0.871 202 V CB 1.727 33.724 31.823 0.290 0.000 0.988 202 V HN 0.509 nan 8.190 nan 0.000 0.432 203 F N 4.306 124.331 119.950 0.125 0.000 2.578 203 F HA 0.133 4.663 4.527 0.005 0.000 0.381 203 F C 1.293 177.060 175.800 -0.054 0.000 1.069 203 F CA 0.279 58.289 58.000 0.017 0.000 1.231 203 F CB 1.088 40.093 39.000 0.009 0.000 1.086 203 F HN 0.301 nan 8.300 nan 0.000 0.564 204 V N 7.260 126.955 119.914 -0.365 0.000 2.317 204 V HA -0.354 3.769 4.120 0.005 0.000 0.251 204 V C 2.182 177.818 176.094 -0.763 0.000 1.065 204 V CA 2.662 64.609 62.300 -0.588 0.000 1.049 204 V CB -0.328 31.073 31.823 -0.704 0.000 0.651 204 V HN 0.877 nan 8.190 nan 0.000 0.450 205 K N -0.611 119.054 120.400 -1.226 0.000 2.148 205 K HA -0.143 4.180 4.320 0.005 0.000 0.204 205 K C 1.785 178.160 176.600 -0.377 0.000 1.050 205 K CA 1.535 57.341 56.287 -0.800 0.000 0.942 205 K CB -0.387 31.607 32.500 -0.844 0.000 0.724 205 K HN 0.516 nan 8.250 nan 0.000 0.446 206 D N 1.619 121.898 120.400 -0.202 0.000 2.116 206 D HA -0.203 4.440 4.640 0.005 0.000 0.193 206 D C 1.831 178.022 176.300 -0.182 0.000 0.998 206 D CA 0.887 54.864 54.000 -0.039 0.000 0.836 206 D CB -0.335 40.565 40.800 0.167 0.000 0.951 206 D HN 0.074 nan 8.370 nan 0.000 0.449 207 L N 0.343 121.370 121.223 -0.327 0.000 2.046 207 L HA -0.169 4.174 4.340 0.005 0.000 0.208 207 L C 2.185 178.683 176.870 -0.620 0.000 1.077 207 L CA 1.405 55.739 54.840 -0.843 0.000 0.747 207 L CB -0.282 41.440 42.059 -0.562 0.000 0.896 207 L HN -0.007 nan 8.230 nan 0.000 0.432 208 A N -0.008 122.576 122.820 -0.395 0.000 1.898 208 A HA -0.208 4.115 4.320 0.005 0.000 0.216 208 A C 2.229 179.698 177.584 -0.192 0.000 1.181 208 A CA 1.316 53.200 52.037 -0.256 0.000 0.620 208 A CB -0.446 18.420 19.000 -0.223 0.000 0.819 208 A HN 0.421 nan 8.150 nan 0.000 0.442 209 R N -0.474 119.909 120.500 -0.195 0.000 2.115 209 R HA -0.043 4.300 4.340 0.005 0.000 0.230 209 R C 2.373 178.610 176.300 -0.104 0.000 1.111 209 R CA 1.097 57.125 56.100 -0.119 0.000 0.976 209 R CB -0.416 29.828 30.300 -0.093 0.000 0.870 209 R HN 0.506 nan 8.270 nan 0.000 0.445 210 A N 0.485 123.164 122.820 -0.236 0.000 1.969 210 A HA -0.099 4.224 4.320 0.005 0.000 0.218 210 A C 2.097 179.670 177.584 -0.018 0.000 1.169 210 A CA 1.535 53.443 52.037 -0.215 0.000 0.635 210 A CB -0.554 18.020 19.000 -0.711 0.000 0.810 210 A HN 0.211 nan 8.150 nan 0.000 0.445 211 T N -0.228 114.287 114.554 -0.065 0.000 2.788 211 T HA -0.113 4.240 4.350 0.005 0.000 0.268 211 T C 1.866 176.649 174.700 0.137 0.000 1.044 211 T CA 1.598 63.813 62.100 0.191 0.000 1.139 211 T CB -0.355 68.643 68.868 0.217 0.000 0.867 211 T HN 0.172 nan 8.240 nan 0.000 0.454 212 V N 1.592 121.540 119.914 0.058 0.000 2.358 212 V HA -0.165 3.958 4.120 0.005 0.000 0.246 212 V C 2.594 178.726 176.094 0.063 0.000 1.047 212 V CA 1.535 63.861 62.300 0.043 0.000 1.035 212 V CB -0.578 31.249 31.823 0.008 0.000 0.658 212 V HN 0.405 nan 8.190 nan 0.000 0.452 213 R N 0.416 120.972 120.500 0.092 0.000 2.091 213 R HA -0.176 4.167 4.340 0.005 0.000 0.238 213 R C 2.424 178.789 176.300 0.109 0.000 1.136 213 R CA 1.617 57.780 56.100 0.106 0.000 0.959 213 R CB -0.653 29.753 30.300 0.176 0.000 0.856 213 R HN 0.546 nan 8.270 nan 0.000 0.437 214 A N 0.751 123.698 122.820 0.212 0.000 1.898 214 A HA -0.083 4.240 4.320 0.005 0.000 0.216 214 A C 2.392 180.010 177.584 0.056 0.000 1.181 214 A CA 1.154 53.282 52.037 0.151 0.000 0.620 214 A CB -0.466 18.670 19.000 0.227 0.000 0.819 214 A HN 0.109 nan 8.150 nan 0.000 0.442 215 V N 0.901 120.858 119.914 0.072 0.000 2.332 215 V HA -0.245 3.878 4.120 0.005 0.000 0.248 215 V C 1.681 177.790 176.094 0.024 0.000 1.055 215 V CA 2.311 64.638 62.300 0.045 0.000 1.038 215 V CB -0.702 31.146 31.823 0.042 0.000 0.651 215 V HN 0.503 nan 8.190 nan 0.000 0.450 216 D N -0.455 119.956 120.400 0.018 0.000 2.363 216 D HA 0.158 4.801 4.640 0.005 0.000 0.226 216 D C 1.656 177.945 176.300 -0.018 0.000 1.020 216 D CA 1.170 55.171 54.000 0.003 0.000 0.892 216 D CB 0.592 41.393 40.800 0.003 0.000 0.900 216 D HN 0.582 nan 8.370 nan 0.000 0.531 217 G N -0.365 108.410 108.800 -0.042 0.000 2.205 217 G HA2 -0.229 3.735 3.960 0.005 0.000 0.180 217 G HA3 -0.229 3.735 3.960 0.005 0.000 0.180 217 G C 0.251 175.035 174.900 -0.193 0.000 1.004 217 G CA -0.129 44.923 45.100 -0.079 0.000 0.670 217 G HN 0.216 nan 8.290 nan 0.000 0.496 218 V N 1.545 121.331 119.914 -0.212 0.000 2.488 218 V HA 0.640 4.763 4.120 0.005 0.000 0.277 218 V C 1.195 176.928 176.094 -0.601 0.000 1.046 218 V CA 0.862 62.916 62.300 -0.409 0.000 0.986 218 V CB 0.445 32.010 31.823 -0.431 0.000 0.989 218 V HN 1.988 nan 8.190 nan 0.000 0.475 219 G N 4.286 112.661 108.800 -0.707 0.000 2.712 219 G HA2 -0.105 3.858 3.960 0.005 0.000 0.686 219 G HA3 -0.105 3.858 3.960 0.005 0.000 0.686 219 G C -0.918 173.633 174.900 -0.582 0.000 1.321 219 G CA -0.728 44.070 45.100 -0.503 0.000 0.813 219 G HN 0.980 nan 8.290 nan 0.000 0.599 220 H N 0.073 119.242 119.070 0.164 0.000 3.042 220 H HA 0.589 5.148 4.556 0.006 0.000 0.345 220 H C 0.700 175.907 175.328 -0.203 0.000 1.052 220 H CA 0.505 56.504 56.048 -0.082 0.000 1.311 220 H CB 1.146 30.828 29.762 -0.133 0.000 1.810 220 H HN 2.397 nan 8.280 nan 0.000 0.505 221 G N 1.539 110.060 108.800 -0.464 0.000 2.508 221 G HA2 0.028 3.991 3.960 0.005 0.000 0.220 221 G HA3 0.028 3.991 3.960 0.005 0.000 0.220 221 G C -0.678 174.083 174.900 -0.230 0.000 1.287 221 G CA -0.274 44.483 45.100 -0.572 0.000 0.916 221 G HN 0.857 nan 8.290 nan 0.000 0.574 222 A N -0.657 122.045 122.820 -0.197 0.000 2.306 222 A HA 0.868 5.191 4.320 0.005 0.000 0.314 222 A C -0.911 176.433 177.584 -0.400 0.000 1.164 222 A CA -0.114 51.867 52.037 -0.093 0.000 0.822 222 A CB 0.833 19.866 19.000 0.055 0.000 1.130 222 A HN 1.427 nan 8.150 nan 0.000 0.496 223 Y N -0.722 119.618 120.300 0.066 0.000 2.544 223 Y HA 0.331 4.884 4.550 0.006 0.000 0.342 223 Y C -0.152 175.882 175.900 0.223 0.000 1.062 223 Y CA -0.528 57.638 58.100 0.111 0.000 1.023 223 Y CB 1.844 40.451 38.460 0.245 0.000 1.308 223 Y HN 0.780 nan 8.280 nan 0.000 0.457 224 H N 2.559 121.859 119.070 0.383 0.000 2.846 224 H HA 0.152 4.711 4.556 0.005 0.000 0.278 224 H C -0.997 174.507 175.328 0.293 0.000 1.117 224 H CA -0.481 55.741 56.048 0.289 0.000 1.406 224 H CB 0.486 30.352 29.762 0.173 0.000 1.445 224 H HN 0.450 nan 8.280 nan 0.000 0.469 225 F N 4.015 124.150 119.950 0.309 0.000 2.509 225 F HA 0.201 4.730 4.527 0.004 0.000 0.350 225 F C -0.028 175.849 175.800 0.129 0.000 1.220 225 F CA 0.107 58.193 58.000 0.144 0.000 1.151 225 F CB 0.032 38.978 39.000 -0.090 0.000 1.379 225 F HN 0.326 nan 8.300 nan 0.000 0.610 226 S N 2.253 117.771 115.700 -0.305 0.000 2.543 226 S HA 0.240 4.713 4.470 0.005 0.000 0.274 226 S C 0.561 174.740 174.600 -0.702 0.000 1.149 226 S CA -0.134 57.827 58.200 -0.398 0.000 0.866 226 S CB 1.071 64.160 63.200 -0.185 0.000 1.111 226 S HN 0.602 nan 8.310 nan 0.000 0.457 227 S N 2.455 117.370 115.700 -1.308 0.000 2.500 227 S HA 0.177 4.650 4.470 0.005 0.000 0.239 227 S C 1.624 175.973 174.600 -0.418 0.000 0.989 227 S CA 1.347 58.873 58.200 -1.123 0.000 0.951 227 S CB -0.720 61.840 63.200 -1.066 0.000 0.759 227 S HN 2.362 nan 8.310 nan 0.000 0.523 228 G N 0.869 109.488 108.800 -0.300 0.000 2.184 228 G HA2 -0.283 3.680 3.960 0.005 0.000 0.264 228 G HA3 -0.283 3.680 3.960 0.005 0.000 0.264 228 G C 0.279 175.100 174.900 -0.132 0.000 0.975 228 G CA 0.763 45.770 45.100 -0.154 0.000 0.642 228 G HN 1.286 nan 8.290 nan 0.000 0.536 229 T N -1.543 112.912 114.554 -0.164 0.000 2.923 229 T HA 0.701 5.054 4.350 0.005 0.000 0.281 229 T C -0.473 174.175 174.700 -0.087 0.000 0.995 229 T CA 0.314 62.350 62.100 -0.106 0.000 0.985 229 T CB 2.600 71.409 68.868 -0.098 0.000 1.114 229 T HN 0.714 nan 8.240 nan 0.000 0.548 230 D N -1.138 119.241 120.400 -0.036 0.000 2.579 230 D HA 0.554 5.197 4.640 0.005 0.000 0.257 230 D C -0.701 175.635 176.300 0.060 0.000 1.176 230 D CA -0.907 53.097 54.000 0.007 0.000 0.914 230 D CB 1.347 42.144 40.800 -0.004 0.000 1.431 230 D HN 0.852 nan 8.370 nan 0.000 0.454 231 V N -2.996 117.004 119.914 0.144 0.000 2.823 231 V HA 0.941 5.064 4.120 0.005 0.000 0.312 231 V C 0.066 176.264 176.094 0.173 0.000 1.072 231 V CA -1.002 61.385 62.300 0.145 0.000 0.937 231 V CB 1.124 33.033 31.823 0.143 0.000 1.013 231 V HN 1.020 nan 8.190 nan 0.000 0.430 232 A N 3.672 126.563 122.820 0.119 0.000 2.462 232 A HA 0.500 4.824 4.320 0.005 0.000 0.243 232 A C 1.149 178.824 177.584 0.153 0.000 1.076 232 A CA -0.473 51.638 52.037 0.123 0.000 0.773 232 A CB -0.039 19.011 19.000 0.084 0.000 1.010 232 A HN 0.913 nan 8.150 nan 0.000 0.493 233 I N 1.641 122.324 120.570 0.188 0.000 2.315 233 I HA -0.227 3.946 4.170 0.005 0.000 0.251 233 I C 2.238 178.480 176.117 0.208 0.000 1.125 233 I CA 1.973 63.411 61.300 0.229 0.000 1.392 233 I CB -1.290 36.866 38.000 0.260 0.000 1.065 233 I HN 0.904 nan 8.210 nan 0.000 0.424 234 K N 1.604 122.090 120.400 0.144 0.000 2.063 234 K HA -0.191 4.132 4.320 0.005 0.000 0.208 234 K C 1.933 178.618 176.600 0.141 0.000 1.048 234 K CA 1.535 57.898 56.287 0.127 0.000 0.928 234 K CB -0.119 32.431 32.500 0.083 0.000 0.713 234 K HN 0.392 nan 8.250 nan 0.000 0.442 235 E N -0.059 120.199 120.200 0.097 0.000 2.072 235 E HA -0.181 4.172 4.350 0.005 0.000 0.191 235 E C 1.940 178.565 176.600 0.041 0.000 0.985 235 E CA 1.131 57.567 56.400 0.060 0.000 0.801 235 E CB -0.198 29.526 29.700 0.041 0.000 0.750 235 E HN 0.203 nan 8.360 nan 0.000 0.452 236 L N 0.486 121.728 121.223 0.032 0.000 2.012 236 L HA -0.230 4.113 4.340 0.005 0.000 0.210 236 L C 2.320 179.253 176.870 0.104 0.000 1.073 236 L CA 1.739 56.574 54.840 -0.008 0.000 0.748 236 L CB -0.629 41.340 42.059 -0.151 0.000 0.891 236 L HN 0.139 nan 8.230 nan 0.000 0.431 237 Y N 0.413 120.698 120.300 -0.024 0.000 2.165 237 Y HA -0.287 4.268 4.550 0.008 0.000 0.286 237 Y C 2.194 177.994 175.900 -0.167 0.000 1.155 237 Y CA 2.226 60.107 58.100 -0.365 0.000 1.164 237 Y CB -0.367 37.719 38.460 -0.624 0.000 0.978 237 Y HN 0.342 nan 8.280 nan 0.000 0.513 238 D N -0.133 120.246 120.400 -0.036 0.000 2.183 238 D HA -0.085 4.558 4.640 0.005 0.000 0.203 238 D C 2.253 178.514 176.300 -0.066 0.000 0.969 238 D CA 1.231 55.221 54.000 -0.018 0.000 0.842 238 D CB -0.511 40.346 40.800 0.096 0.000 0.957 238 D HN 0.479 nan 8.370 nan 0.000 0.484 239 A N 0.526 123.317 122.820 -0.048 0.000 1.930 239 A HA -0.115 4.208 4.320 0.005 0.000 0.217 239 A C 2.452 180.011 177.584 -0.042 0.000 1.175 239 A CA 1.019 53.033 52.037 -0.038 0.000 0.627 239 A CB -0.579 18.403 19.000 -0.030 0.000 0.815 239 A HN 0.139 nan 8.150 nan 0.000 0.443 240 V N -0.412 119.462 119.914 -0.066 0.000 2.270 240 V HA -0.218 3.905 4.120 0.005 0.000 0.245 240 V C 2.569 178.598 176.094 -0.109 0.000 1.043 240 V CA 1.897 64.181 62.300 -0.027 0.000 1.014 240 V CB -0.907 30.937 31.823 0.034 0.000 0.645 240 V HN 0.359 nan 8.190 nan 0.000 0.447 241 V N 0.126 119.864 119.914 -0.293 0.000 2.282 241 V HA -0.349 3.774 4.120 0.005 0.000 0.249 241 V C 2.500 178.540 176.094 -0.090 0.000 1.057 241 V CA 2.554 64.701 62.300 -0.254 0.000 1.032 241 V CB -0.650 30.970 31.823 -0.337 0.000 0.645 241 V HN 0.676 nan 8.190 nan 0.000 0.447 242 E N -0.059 120.109 120.200 -0.054 0.000 2.106 242 E HA -0.200 4.153 4.350 0.005 0.000 0.192 242 E C 2.216 178.813 176.600 -0.005 0.000 0.984 242 E CA 1.246 57.636 56.400 -0.017 0.000 0.806 242 E CB -0.148 29.543 29.700 -0.015 0.000 0.750 242 E HN 0.582 nan 8.360 nan 0.000 0.458 243 A N 0.608 123.430 122.820 0.004 0.000 1.969 243 A HA -0.096 4.227 4.320 0.005 0.000 0.218 243 A C 2.063 179.683 177.584 0.061 0.000 1.169 243 A CA 1.117 53.173 52.037 0.032 0.000 0.635 243 A CB -0.311 18.719 19.000 0.050 0.000 0.810 243 A HN 0.264 nan 8.150 nan 0.000 0.445 244 M N -1.425 118.213 119.600 0.063 0.000 2.558 244 M HA 0.220 4.704 4.480 0.005 0.000 0.255 244 M C 1.119 177.436 176.300 0.028 0.000 1.113 244 M CA 0.688 56.032 55.300 0.074 0.000 1.097 244 M CB -0.056 32.572 32.600 0.048 0.000 1.426 244 M HN 0.593 nan 8.290 nan 0.000 0.488 245 A N 1.487 124.313 122.820 0.010 0.000 2.791 245 A HA -0.171 4.152 4.320 0.005 0.000 0.292 245 A C 0.132 177.713 177.584 -0.005 0.000 1.487 245 A CA 0.223 52.263 52.037 0.005 0.000 0.760 245 A CB -2.627 16.381 19.000 0.013 0.000 1.031 245 A HN 0.509 nan 8.150 nan 0.000 0.503 246 L N -0.687 120.522 121.223 -0.023 0.000 2.506 246 L HA 0.102 4.445 4.340 0.005 0.000 0.281 246 L C 0.032 176.893 176.870 -0.015 0.000 1.228 246 L CA -0.764 54.054 54.840 -0.036 0.000 0.850 246 L CB -0.023 41.992 42.059 -0.073 0.000 1.110 246 L HN 0.343 nan 8.230 nan 0.000 0.496 247 P HA -0.038 nan 4.420 nan 0.000 0.222 247 P C 0.155 177.460 177.300 0.008 0.000 1.153 247 P CA 0.645 63.743 63.100 -0.003 0.000 0.798 247 P CB 0.282 31.977 31.700 -0.007 0.000 0.796 248 S N -1.925 113.780 115.700 0.008 0.000 2.627 248 S HA 0.395 4.868 4.470 0.005 0.000 0.283 248 S C -1.142 173.491 174.600 0.055 0.000 1.127 248 S CA -0.922 57.301 58.200 0.037 0.000 0.863 248 S CB 0.990 64.206 63.200 0.026 0.000 1.121 248 S HN -0.032 nan 8.310 nan 0.000 0.479 249 Y N 3.456 123.739 120.300 -0.029 0.000 2.537 249 Y HA 0.413 4.965 4.550 0.004 0.000 0.339 249 Y C -2.229 173.666 175.900 -0.009 0.000 1.066 249 Y CA -1.624 56.460 58.100 -0.027 0.000 1.357 249 Y CB 0.452 38.901 38.460 -0.019 0.000 1.175 249 Y HN 0.485 nan 8.280 nan 0.000 0.525 250 P HA 0.090 nan 4.420 nan 0.000 0.286 250 P C -0.883 176.113 177.300 -0.507 0.000 1.321 250 P CA -0.218 62.665 63.100 -0.361 0.000 0.790 250 P CB 0.790 32.350 31.700 -0.232 0.000 0.897 251 E N 5.450 125.501 120.200 -0.249 0.000 2.493 251 E HA 0.052 4.405 4.350 0.005 0.000 0.255 251 E C -1.799 174.667 176.600 -0.224 0.000 0.999 251 E CA -1.004 55.330 56.400 -0.111 0.000 0.934 251 E CB -0.028 29.672 29.700 -0.000 0.000 0.940 251 E HN 0.439 nan 8.360 nan 0.000 0.473 252 P HA 0.151 nan 4.420 nan 0.000 0.276 252 P C -0.383 176.672 177.300 -0.408 0.000 1.252 252 P CA -0.454 62.319 63.100 -0.546 0.000 0.802 252 P CB 0.807 31.929 31.700 -0.963 0.000 1.035 253 E N 0.905 120.776 120.200 -0.549 0.000 2.167 253 E HA 0.255 4.608 4.350 0.005 0.000 0.284 253 E C -0.428 175.970 176.600 -0.336 0.000 1.016 253 E CA -0.441 55.641 56.400 -0.531 0.000 0.817 253 E CB -0.128 28.945 29.700 -1.046 0.000 1.080 253 E HN 0.192 nan 8.360 nan 0.000 0.397 254 I N 5.436 125.908 120.570 -0.163 0.000 2.379 254 I HA 0.210 4.383 4.170 0.005 0.000 0.290 254 I C 0.544 176.678 176.117 0.030 0.000 1.063 254 I CA -0.085 61.183 61.300 -0.053 0.000 1.351 254 I CB 0.364 38.344 38.000 -0.034 0.000 1.410 254 I HN 0.462 nan 8.210 nan 0.000 0.505 255 R N 4.883 125.442 120.500 0.097 0.000 2.486 255 R HA 0.400 4.743 4.340 0.005 0.000 0.286 255 R C -0.085 176.264 176.300 0.082 0.000 0.999 255 R CA -0.854 55.323 56.100 0.128 0.000 0.993 255 R CB 1.567 31.971 30.300 0.174 0.000 1.084 255 R HN 0.457 nan 8.270 nan 0.000 0.487 256 E N 1.502 121.743 120.200 0.068 0.000 2.374 256 E HA 0.169 4.522 4.350 0.005 0.000 0.260 256 E C 0.666 177.298 176.600 0.053 0.000 1.101 256 E CA -0.198 56.233 56.400 0.052 0.000 0.907 256 E CB 0.548 30.273 29.700 0.042 0.000 1.014 256 E HN 0.383 nan 8.360 nan 0.000 0.427 261 D N -0.222 120.195 120.400 0.029 0.000 2.272 261 D HA 0.658 5.301 4.640 0.005 0.000 0.247 261 D C 0.028 176.343 176.300 0.025 0.000 0.990 261 D CA 0.338 54.354 54.000 0.027 0.000 0.931 261 D CB 1.944 42.761 40.800 0.029 0.000 1.195 261 D HN 0.703 nan 8.370 nan 0.000 0.477 262 A N 1.528 124.360 122.820 0.019 0.000 2.388 262 A HA 0.370 4.693 4.320 0.005 0.000 0.257 262 A C -1.508 176.086 177.584 0.017 0.000 1.095 262 A CA -0.856 51.190 52.037 0.015 0.000 0.791 262 A CB 0.254 19.257 19.000 0.005 0.000 1.029 262 A HN 0.466 nan 8.150 nan 0.000 0.489 263 P HA -0.035 nan 4.420 nan 0.000 0.218 263 P C 0.357 177.670 177.300 0.022 0.000 1.149 263 P CA 1.589 64.703 63.100 0.024 0.000 0.817 263 P CB 0.300 32.012 31.700 0.021 0.000 0.785 264 S N -0.937 114.769 115.700 0.010 0.000 2.572 264 S HA 0.519 4.993 4.470 0.005 0.000 0.274 264 S C -1.395 173.194 174.600 -0.019 0.000 1.150 264 S CA -0.794 57.407 58.200 0.001 0.000 0.944 264 S CB 0.387 63.589 63.200 0.003 0.000 1.071 264 S HN -0.156 nan 8.310 nan 0.000 0.479 265 I N 5.144 125.692 120.570 -0.036 0.000 2.382 265 I HA 0.412 4.585 4.170 0.005 0.000 0.285 265 I C -0.855 175.210 176.117 -0.087 0.000 1.007 265 I CA -0.618 60.641 61.300 -0.067 0.000 1.142 265 I CB 1.444 39.397 38.000 -0.078 0.000 1.289 265 I HN 0.479 nan 8.210 nan 0.000 0.453 266 L N 6.719 127.887 121.223 -0.092 0.000 2.325 266 L HA 0.589 4.932 4.340 0.005 0.000 0.278 266 L C -0.517 176.264 176.870 -0.147 0.000 1.023 266 L CA -0.714 54.065 54.840 -0.103 0.000 0.811 266 L CB 1.708 43.724 42.059 -0.072 0.000 1.249 266 L HN 0.399 nan 8.230 nan 0.000 0.431 267 L N 1.511 122.632 121.223 -0.171 0.000 2.307 267 L HA 0.347 4.690 4.340 0.005 0.000 0.284 267 L C -0.373 176.467 176.870 -0.050 0.000 1.023 267 L CA -0.709 53.981 54.840 -0.250 0.000 0.810 267 L CB 1.642 43.467 42.059 -0.390 0.000 1.231 267 L HN 0.516 nan 8.230 nan 0.000 0.423 268 D N 5.288 125.739 120.400 0.086 0.000 2.358 268 D HA 0.088 4.731 4.640 0.005 0.000 0.258 268 D C -1.591 174.849 176.300 0.233 0.000 1.223 268 D CA -1.505 52.581 54.000 0.143 0.000 0.886 268 D CB 1.132 42.011 40.800 0.131 0.000 1.120 268 D HN 0.248 nan 8.370 nan 0.000 0.482 269 P HA -0.029 nan 4.420 nan 0.000 0.255 269 P C 0.998 178.382 177.300 0.140 0.000 1.248 269 P CA 0.122 63.299 63.100 0.129 0.000 0.807 269 P CB 0.161 31.885 31.700 0.040 0.000 1.150 270 S N 1.377 117.148 115.700 0.117 0.000 2.365 270 S HA -0.228 4.245 4.470 0.005 0.000 0.225 270 S C 2.241 176.926 174.600 0.143 0.000 1.039 270 S CA 1.073 59.337 58.200 0.106 0.000 1.033 270 S CB -1.193 62.053 63.200 0.076 0.000 0.887 270 S HN 0.110 nan 8.310 nan 0.000 0.447 271 R N 0.870 121.467 120.500 0.161 0.000 2.189 271 R HA -0.003 4.340 4.340 0.005 0.000 0.218 271 R C 1.940 178.500 176.300 0.432 0.000 1.074 271 R CA 1.502 57.738 56.100 0.227 0.000 0.991 271 R CB -0.558 29.814 30.300 0.121 0.000 0.883 271 R HN 0.560 nan 8.270 nan 0.000 0.457 272 T N 0.656 115.460 114.554 0.415 0.000 2.770 272 T HA -0.026 4.327 4.350 0.005 0.000 0.263 272 T C 1.734 176.626 174.700 0.319 0.000 1.039 272 T CA 1.241 63.595 62.100 0.423 0.000 1.142 272 T CB -0.055 68.981 68.868 0.280 0.000 0.868 272 T HN 0.148 nan 8.240 nan 0.000 0.435 273 I N 1.318 122.021 120.570 0.222 0.000 2.179 273 I HA -0.242 3.931 4.170 0.005 0.000 0.242 273 I C 2.883 179.096 176.117 0.159 0.000 1.088 273 I CA 1.386 62.788 61.300 0.169 0.000 1.357 273 I CB -0.519 37.555 38.000 0.124 0.000 1.051 273 I HN 0.279 nan 8.210 nan 0.000 0.409 274 Q N 0.814 120.712 119.800 0.162 0.000 2.062 274 Q HA -0.301 4.042 4.340 0.005 0.000 0.209 274 Q C 1.337 177.407 176.000 0.117 0.000 0.996 274 Q CA 2.492 58.374 55.803 0.132 0.000 0.859 274 Q CB 0.011 28.829 28.738 0.134 0.000 0.920 274 Q HN 0.488 nan 8.270 nan 0.000 0.415 275 D N -1.635 118.862 120.400 0.161 0.000 2.380 275 D HA 0.047 4.690 4.640 0.005 0.000 0.212 275 D C 0.811 176.978 176.300 -0.222 0.000 1.021 275 D CA 0.493 54.490 54.000 -0.005 0.000 0.884 275 D CB 0.176 41.004 40.800 0.047 0.000 1.001 275 D HN 0.243 nan 8.370 nan 0.000 0.506 276 F N 0.277 120.220 119.950 -0.012 0.000 2.678 276 F HA 0.378 4.908 4.527 0.005 0.000 0.305 276 F C 1.522 177.324 175.800 0.003 0.000 1.090 276 F CA 0.247 58.236 58.000 -0.017 0.000 1.272 276 F CB 0.669 39.666 39.000 -0.006 0.000 1.060 276 F HN -0.064 nan 8.300 nan 0.000 0.576 277 G N 0.538 109.430 108.800 0.154 0.000 2.725 277 G HA2 0.068 4.031 3.960 0.005 0.000 0.220 277 G HA3 0.068 4.031 3.960 0.005 0.000 0.220 277 G C -0.233 174.728 174.900 0.101 0.000 1.357 277 G CA -0.482 44.677 45.100 0.099 0.000 0.866 277 G HN 0.423 nan 8.290 nan 0.000 0.548 278 K N -0.376 120.064 120.400 0.068 0.000 2.250 278 K HA 0.706 5.030 4.320 0.005 0.000 0.280 278 K C 0.452 177.067 176.600 0.025 0.000 1.098 278 K CA -0.018 56.307 56.287 0.065 0.000 0.916 278 K CB 0.267 32.802 32.500 0.059 0.000 1.209 278 K HN 0.816 nan 8.250 nan 0.000 0.461 279 I N 2.490 123.047 120.570 -0.022 0.000 2.441 279 I HA 0.244 4.417 4.170 0.005 0.000 0.287 279 I C 1.216 177.221 176.117 -0.187 0.000 1.049 279 I CA -0.198 60.975 61.300 -0.213 0.000 1.381 279 I CB 1.622 39.284 38.000 -0.562 0.000 1.409 279 I HN 0.770 nan 8.210 nan 0.000 0.523 280 E N 7.632 127.745 120.200 -0.145 0.000 2.003 280 E HA 0.239 4.592 4.350 0.005 0.000 0.279 280 E C -0.772 175.765 176.600 -0.104 0.000 1.132 280 E CA -0.386 55.986 56.400 -0.047 0.000 0.888 280 E CB -0.121 29.572 29.700 -0.013 0.000 1.056 280 E HN 0.357 nan 8.360 nan 0.000 0.399 281 F N 1.677 121.623 119.950 -0.007 0.000 2.495 281 F HA 0.201 4.730 4.527 0.004 0.000 0.365 281 F C 1.509 177.319 175.800 0.016 0.000 1.090 281 F CA -0.134 57.870 58.000 0.006 0.000 1.235 281 F CB 1.366 40.346 39.000 -0.032 0.000 1.119 281 F HN 0.319 nan 8.300 nan 0.000 0.562 282 T N 5.487 120.155 114.554 0.190 0.000 2.908 282 T HA 0.088 4.442 4.350 0.005 0.000 0.301 282 T C -2.160 172.554 174.700 0.024 0.000 1.019 282 T CA -0.821 61.317 62.100 0.064 0.000 1.152 282 T CB 0.041 68.914 68.868 0.007 0.000 0.966 282 T HN 0.229 nan 8.240 nan 0.000 0.540 283 P HA 0.159 nan 4.420 nan 0.000 0.272 283 P C 1.253 178.500 177.300 -0.088 0.000 1.223 283 P CA -0.609 62.470 63.100 -0.035 0.000 0.784 283 P CB 0.544 32.221 31.700 -0.039 0.000 0.923 284 L N 1.487 122.678 121.223 -0.053 0.000 2.043 284 L HA -0.330 4.013 4.340 0.005 0.000 0.212 284 L C 2.503 179.313 176.870 -0.101 0.000 1.075 284 L CA 2.885 57.686 54.840 -0.065 0.000 0.752 284 L CB -0.897 41.140 42.059 -0.035 0.000 0.891 284 L HN 0.467 nan 8.230 nan 0.000 0.432 285 K N -0.083 120.267 120.400 -0.085 0.000 2.032 285 K HA -0.281 4.042 4.320 0.005 0.000 0.209 285 K C 1.851 178.377 176.600 -0.123 0.000 1.048 285 K CA 1.939 58.177 56.287 -0.082 0.000 0.927 285 K CB -0.958 31.507 32.500 -0.059 0.000 0.712 285 K HN 0.599 nan 8.250 nan 0.000 0.441 286 E N -0.308 119.789 120.200 -0.171 0.000 2.106 286 E HA -0.138 4.215 4.350 0.005 0.000 0.192 286 E C 2.228 178.574 176.600 -0.423 0.000 0.984 286 E CA 1.535 57.788 56.400 -0.245 0.000 0.806 286 E CB -0.104 29.449 29.700 -0.244 0.000 0.750 286 E HN 0.565 nan 8.360 nan 0.000 0.458 287 T N 0.294 114.522 114.554 -0.544 0.000 2.708 287 T HA -0.129 4.224 4.350 0.005 0.000 0.266 287 T C 1.889 176.438 174.700 -0.251 0.000 1.037 287 T CA 1.435 63.129 62.100 -0.677 0.000 1.146 287 T CB -0.157 68.470 68.868 -0.402 0.000 0.865 287 T HN 0.033 nan 8.240 nan 0.000 0.435 288 V N 1.593 121.419 119.914 -0.147 0.000 2.427 288 V HA -0.101 4.022 4.120 0.005 0.000 0.248 288 V C 2.848 178.917 176.094 -0.042 0.000 1.051 288 V CA 1.509 63.780 62.300 -0.048 0.000 1.048 288 V CB -1.163 30.649 31.823 -0.017 0.000 0.666 288 V HN 0.512 nan 8.190 nan 0.000 0.456 289 A N 0.138 122.916 122.820 -0.070 0.000 1.933 289 A HA -0.093 4.231 4.320 0.005 0.000 0.218 289 A C 2.432 179.987 177.584 -0.049 0.000 1.175 289 A CA 1.997 54.009 52.037 -0.042 0.000 0.628 289 A CB -0.712 18.258 19.000 -0.049 0.000 0.814 289 A HN 0.550 nan 8.150 nan 0.000 0.444 290 A N -0.042 122.732 122.820 -0.077 0.000 1.877 290 A HA 0.153 4.476 4.320 0.005 0.000 0.216 290 A C 2.530 180.068 177.584 -0.077 0.000 1.186 290 A CA 2.158 54.182 52.037 -0.022 0.000 0.620 290 A CB -1.095 17.952 19.000 0.078 0.000 0.822 290 A HN 1.048 nan 8.150 nan 0.000 0.443 291 A N -0.577 122.153 122.820 -0.150 0.000 1.865 291 A HA -0.057 4.267 4.320 0.005 0.000 0.217 291 A C 2.242 179.423 177.584 -0.671 0.000 1.191 291 A CA 1.924 53.693 52.037 -0.446 0.000 0.623 291 A CB -1.114 17.695 19.000 -0.318 0.000 0.826 291 A HN 0.433 nan 8.150 nan 0.000 0.444 292 V N -0.126 119.636 119.914 -0.254 0.000 2.392 292 V HA -0.273 3.850 4.120 0.005 0.000 0.249 292 V C 3.045 179.069 176.094 -0.117 0.000 1.059 292 V CA 1.981 64.240 62.300 -0.068 0.000 1.051 292 V CB -1.186 30.736 31.823 0.166 0.000 0.658 292 V HN 0.643 nan 8.190 nan 0.000 0.455 293 A N -0.845 121.933 122.820 -0.070 0.000 1.902 293 A HA -0.283 4.040 4.320 0.005 0.000 0.217 293 A C 2.155 179.725 177.584 -0.023 0.000 1.181 293 A CA 2.158 54.187 52.037 -0.015 0.000 0.623 293 A CB -0.778 18.232 19.000 0.017 0.000 0.818 293 A HN 0.693 nan 8.150 nan 0.000 0.443 294 Y N -0.383 119.780 120.300 -0.228 0.000 2.145 294 Y HA -0.210 4.341 4.550 0.003 0.000 0.286 294 Y C 1.855 177.689 175.900 -0.110 0.000 1.145 294 Y CA 1.936 59.923 58.100 -0.189 0.000 1.148 294 Y CB -0.411 37.807 38.460 -0.405 0.000 0.981 294 Y HN 0.247 nan 8.280 nan 0.000 0.507 295 F N 0.608 120.399 119.950 -0.266 0.000 2.171 295 F HA -0.093 4.439 4.527 0.008 0.000 0.300 295 F C 2.417 177.909 175.800 -0.513 0.000 1.090 295 F CA 1.404 59.033 58.000 -0.617 0.000 1.293 295 F CB -0.963 37.212 39.000 -1.375 0.000 1.013 295 F HN -0.015 nan 8.300 nan 0.000 0.486 296 R N 0.071 120.466 120.500 -0.175 0.000 2.148 296 R HA -0.122 4.221 4.340 0.005 0.000 0.227 296 R C 1.811 178.123 176.300 0.020 0.000 1.103 296 R CA 1.372 57.516 56.100 0.074 0.000 0.983 296 R CB -0.261 30.118 30.300 0.132 0.000 0.874 296 R HN 0.407 nan 8.270 nan 0.000 0.451 297 E N -1.449 118.723 120.200 -0.046 0.000 2.201 297 E HA -0.030 4.324 4.350 0.005 0.000 0.193 297 E C 0.865 177.312 176.600 -0.255 0.000 0.957 297 E CA 0.601 56.935 56.400 -0.110 0.000 0.858 297 E CB 0.295 29.961 29.700 -0.057 0.000 0.816 297 E HN 0.301 nan 8.360 nan 0.000 0.475 298 Y N 0.121 120.206 120.300 -0.358 0.000 2.481 298 Y HA 0.268 4.819 4.550 0.003 0.000 0.258 298 Y C 1.084 176.860 175.900 -0.207 0.000 1.103 298 Y CA 0.535 58.418 58.100 -0.362 0.000 1.287 298 Y CB 0.963 38.977 38.460 -0.743 0.000 1.108 298 Y HN 0.038 nan 8.280 nan 0.000 0.529 299 G N 0.452 109.244 108.800 -0.013 0.000 2.829 299 G HA2 -0.150 3.813 3.960 0.005 0.000 0.628 299 G HA3 -0.150 3.813 3.960 0.005 0.000 0.628 299 G C -0.653 174.323 174.900 0.126 0.000 1.412 299 G CA -0.535 44.612 45.100 0.079 0.000 0.864 299 G HN 0.088 nan 8.290 nan 0.000 0.544 300 V N 0.000 119.993 119.914 0.132 0.000 2.409 300 V HA 0.000 4.123 4.120 0.005 0.000 0.244 300 V CA 0.000 62.370 62.300 0.117 0.000 1.235 300 V CB 0.000 31.831 31.823 0.013 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556