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 3prb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEKGKMVKI SYDGYVDGKL FDTTNEELAK KEGIYNPAMI YGPVAIFAGE DATA SEQUENCE GQVLPGLDEA ILEMDVGEER EVVLPPEKAF GKRDPSKIKL IPLSEFTKRG DATA SEQUENCE IKPIKGLTIT IDGIPGKIVS INSGRVLVDF NHELAGKEVK YRIKIEEVVD DATA SEQUENCE DKKNIVKEIV KMYVPRLSDV KVTIRNGTVK IELPEFAPFI PNIQTAKMAI DATA SEQUENCE ANEILKRLED AEKVSFVETF ERKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 1.482 121.402 119.914 0.010 0.000 2.531 2 V HA 0.350 4.509 4.120 0.064 0.000 0.301 2 V C -0.356 175.748 176.094 0.016 0.000 1.034 2 V CA -0.710 61.599 62.300 0.014 0.000 0.865 2 V CB 2.122 33.953 31.823 0.014 0.000 0.995 2 V HN 0.782 nan 8.190 nan 0.000 0.424 3 E N 2.838 123.051 120.200 0.021 0.000 2.392 3 E HA 0.143 4.531 4.350 0.064 0.000 0.264 3 E C 0.036 176.654 176.600 0.030 0.000 1.024 3 E CA -0.310 56.103 56.400 0.021 0.000 0.903 3 E CB 0.917 30.630 29.700 0.021 0.000 0.963 3 E HN 0.537 nan 8.360 nan 0.000 0.432 4 K N 1.075 121.490 120.400 0.024 0.000 2.489 4 K HA -0.026 4.333 4.320 0.064 0.000 0.278 4 K C 0.758 177.384 176.600 0.044 0.000 1.000 4 K CA 1.022 57.327 56.287 0.031 0.000 1.012 4 K CB 0.109 32.619 32.500 0.016 0.000 0.903 4 K HN 0.706 nan 8.250 nan 0.000 0.485 5 G N 2.473 111.318 108.800 0.076 0.000 2.195 5 G HA2 -0.200 3.798 3.960 0.064 0.000 0.246 5 G HA3 -0.200 3.798 3.960 0.064 0.000 0.246 5 G C -0.315 174.697 174.900 0.187 0.000 0.984 5 G CA -0.035 45.120 45.100 0.091 0.000 0.633 5 G HN 0.548 nan 8.290 nan 0.000 0.525 6 K N 0.664 121.156 120.400 0.154 0.000 2.298 6 K HA 0.410 4.768 4.320 0.064 0.000 0.280 6 K C 0.618 177.327 176.600 0.182 0.000 1.032 6 K CA -0.485 55.892 56.287 0.150 0.000 0.958 6 K CB 1.060 33.606 32.500 0.077 0.000 0.978 6 K HN 0.437 nan 8.250 nan 0.000 0.472 7 M N 3.909 123.602 119.600 0.155 0.000 2.162 7 M HA 0.134 4.653 4.480 0.064 0.000 0.356 7 M C -0.538 175.721 176.300 -0.069 0.000 1.303 7 M CA -0.529 54.733 55.300 -0.063 0.000 1.116 7 M CB 0.538 33.042 32.600 -0.160 0.000 1.632 7 M HN 0.349 nan 8.290 nan 0.000 0.469 8 V N 2.631 122.479 119.914 -0.110 0.000 2.962 8 V HA 0.665 4.824 4.120 0.064 0.000 0.313 8 V C -1.075 174.970 176.094 -0.082 0.000 1.099 8 V CA -1.135 61.127 62.300 -0.064 0.000 0.971 8 V CB 2.041 33.846 31.823 -0.029 0.000 1.028 8 V HN 0.764 nan 8.190 nan 0.000 0.430 9 K N 3.896 124.266 120.400 -0.049 0.000 2.182 9 K HA 0.728 5.087 4.320 0.064 0.000 0.262 9 K C -0.744 175.852 176.600 -0.007 0.000 0.957 9 K CA -0.359 55.905 56.287 -0.039 0.000 0.842 9 K CB 2.375 34.856 32.500 -0.033 0.000 1.099 9 K HN 0.940 nan 8.250 nan 0.000 0.438 10 I N -1.907 118.672 120.570 0.016 0.000 2.785 10 I HA 0.528 4.737 4.170 0.064 0.000 0.302 10 I C -0.551 175.598 176.117 0.054 0.000 1.069 10 I CA -0.737 60.602 61.300 0.065 0.000 1.045 10 I CB 2.302 40.374 38.000 0.121 0.000 1.236 10 I HN 0.444 nan 8.210 nan 0.000 0.429 11 S N 3.740 119.475 115.700 0.059 0.000 2.542 11 S HA 0.879 5.387 4.470 0.064 0.000 0.293 11 S C -1.304 173.345 174.600 0.083 0.000 1.089 11 S CA -0.356 57.818 58.200 -0.045 0.000 0.961 11 S CB 1.478 64.658 63.200 -0.033 0.000 1.062 11 S HN 0.833 nan 8.310 nan 0.000 0.483 12 Y N -0.080 120.256 120.300 0.059 0.000 2.641 12 Y HA 0.700 5.284 4.550 0.057 0.000 0.333 12 Y C -1.865 174.089 175.900 0.090 0.000 1.174 12 Y CA -1.238 56.928 58.100 0.110 0.000 1.057 12 Y CB 0.721 39.270 38.460 0.148 0.000 1.322 12 Y HN 0.443 nan 8.280 nan 0.000 0.457 13 D N 0.966 121.552 120.400 0.310 0.000 2.757 13 D HA 0.506 5.184 4.640 0.064 0.000 0.249 13 D C -0.669 175.492 176.300 -0.232 0.000 1.168 13 D CA -0.357 53.647 54.000 0.007 0.000 0.870 13 D CB 2.349 43.143 40.800 -0.010 0.000 1.411 13 D HN 1.031 nan 8.370 nan 0.000 0.525 14 G N 1.045 109.397 108.800 -0.747 0.000 2.379 14 G HA2 0.560 4.559 3.960 0.064 0.000 0.327 14 G HA3 0.560 4.559 3.960 0.064 0.000 0.327 14 G C -1.338 172.931 174.900 -1.052 0.000 1.145 14 G CA -0.394 43.837 45.100 -1.448 0.000 0.905 14 G HN 0.286 nan 8.290 nan 0.000 0.466 15 Y N 0.322 120.498 120.300 -0.208 0.000 2.442 15 Y HA 0.512 5.092 4.550 0.049 0.000 0.344 15 Y C 0.018 176.088 175.900 0.283 0.000 0.976 15 Y CA -0.954 57.223 58.100 0.129 0.000 1.040 15 Y CB 2.905 41.379 38.460 0.022 0.000 1.228 15 Y HN 0.557 nan 8.280 nan 0.000 0.451 16 V N -0.888 119.266 119.914 0.400 0.000 2.531 16 V HA 0.463 4.621 4.120 0.064 0.000 0.301 16 V C -0.343 175.826 176.094 0.125 0.000 1.034 16 V CA -1.314 61.078 62.300 0.154 0.000 0.865 16 V CB 1.719 33.491 31.823 -0.085 0.000 0.995 16 V HN 0.912 nan 8.190 nan 0.000 0.424 17 D N 3.338 123.789 120.400 0.084 0.000 2.782 17 D HA -0.229 4.450 4.640 0.064 0.000 0.231 17 D C 1.377 177.721 176.300 0.073 0.000 1.163 17 D CA 2.083 56.119 54.000 0.060 0.000 0.680 17 D CB -1.119 39.701 40.800 0.033 0.000 1.062 17 D HN 1.952 nan 8.370 nan 0.000 0.425 18 G N -0.759 108.105 108.800 0.107 0.000 2.176 18 G HA2 -0.341 3.658 3.960 0.064 0.000 0.253 18 G HA3 -0.341 3.658 3.960 0.064 0.000 0.253 18 G C 0.177 175.193 174.900 0.193 0.000 0.979 18 G CA 0.623 45.773 45.100 0.083 0.000 0.641 18 G HN 0.474 nan 8.290 nan 0.000 0.530 19 K N -0.277 120.278 120.400 0.260 0.000 2.164 19 K HA 0.706 5.065 4.320 0.064 0.000 0.258 19 K C -0.176 176.609 176.600 0.309 0.000 0.951 19 K CA -1.077 55.367 56.287 0.261 0.000 0.844 19 K CB 2.365 34.954 32.500 0.148 0.000 1.099 19 K HN 0.111 nan 8.250 nan 0.000 0.435 20 L N 4.253 125.573 121.223 0.163 0.000 2.418 20 L HA 0.166 4.545 4.340 0.064 0.000 0.274 20 L C -0.104 176.758 176.870 -0.014 0.000 1.135 20 L CA 0.367 55.098 54.840 -0.181 0.000 0.870 20 L CB -0.041 41.877 42.059 -0.235 0.000 1.154 20 L HN 0.805 nan 8.230 nan 0.000 0.462 21 F N 1.129 120.980 119.950 -0.164 0.000 2.728 21 F HA 0.534 5.071 4.527 0.017 0.000 0.314 21 F C -0.320 175.477 175.800 -0.006 0.000 1.094 21 F CA -0.640 57.324 58.000 -0.061 0.000 1.217 21 F CB 0.307 39.283 39.000 -0.041 0.000 1.056 21 F HN 0.435 nan 8.300 nan 0.000 0.577 22 D N 0.133 120.152 120.400 -0.635 0.000 2.769 22 D HA 0.464 5.143 4.640 0.064 0.000 0.219 22 D C -1.312 174.864 176.300 -0.206 0.000 1.245 22 D CA 0.130 53.909 54.000 -0.368 0.000 0.801 22 D CB 2.304 42.811 40.800 -0.490 0.000 1.598 22 D HN 0.135 nan 8.370 nan 0.000 0.485 23 T N 0.036 114.588 114.554 -0.003 0.000 2.827 23 T HA 0.412 4.801 4.350 0.064 0.000 0.328 23 T C 0.336 175.007 174.700 -0.049 0.000 1.598 23 T CA 0.148 62.219 62.100 -0.048 0.000 1.043 23 T CB 0.983 69.805 68.868 -0.077 0.000 1.447 23 T HN 0.380 nan 8.240 nan 0.000 0.491 24 T N -0.036 114.367 114.554 -0.252 0.000 3.060 24 T HA 0.273 4.661 4.350 0.064 0.000 0.249 24 T C 0.589 175.323 174.700 0.056 0.000 1.079 24 T CA -0.140 61.873 62.100 -0.145 0.000 1.013 24 T CB -0.124 68.496 68.868 -0.413 0.000 0.975 24 T HN 0.422 nan 8.240 nan 0.000 0.518 25 N N 2.118 120.813 118.700 -0.009 0.000 2.420 25 N HA 0.124 4.902 4.740 0.064 0.000 0.249 25 N C 0.911 176.313 175.510 -0.180 0.000 1.033 25 N CA -0.104 52.911 53.050 -0.058 0.000 0.944 25 N CB 1.018 39.468 38.487 -0.060 0.000 1.113 25 N HN 0.293 nan 8.380 nan 0.000 0.502 26 E N 2.928 122.986 120.200 -0.237 0.000 2.035 26 E HA -0.261 4.128 4.350 0.064 0.000 0.204 26 E C 0.798 177.205 176.600 -0.322 0.000 1.025 26 E CA 1.819 57.957 56.400 -0.436 0.000 0.835 26 E CB 0.161 29.737 29.700 -0.207 0.000 0.764 26 E HN 0.710 nan 8.360 nan 0.000 0.457 27 E N 0.541 120.624 120.200 -0.195 0.000 2.077 27 E HA -0.186 4.203 4.350 0.064 0.000 0.193 27 E C 2.127 178.651 176.600 -0.126 0.000 0.989 27 E CA 0.714 57.021 56.400 -0.155 0.000 0.800 27 E CB -0.137 29.500 29.700 -0.105 0.000 0.746 27 E HN 0.070 nan 8.360 nan 0.000 0.452 28 L N 0.330 121.489 121.223 -0.105 0.000 2.362 28 L HA -0.013 4.366 4.340 0.064 0.000 0.219 28 L C 1.984 178.814 176.870 -0.066 0.000 1.134 28 L CA 1.235 56.035 54.840 -0.066 0.000 0.807 28 L CB -0.140 41.892 42.059 -0.045 0.000 0.927 28 L HN 0.043 nan 8.230 nan 0.000 0.447 29 A N -0.740 122.017 122.820 -0.105 0.000 1.930 29 A HA -0.116 4.242 4.320 0.064 0.000 0.215 29 A C 2.295 179.890 177.584 0.019 0.000 1.176 29 A CA 1.390 53.400 52.037 -0.045 0.000 0.632 29 A CB -0.263 18.664 19.000 -0.122 0.000 0.819 29 A HN 0.435 nan 8.150 nan 0.000 0.445 30 K N 0.318 120.688 120.400 -0.051 0.000 2.007 30 K HA -0.136 4.223 4.320 0.064 0.000 0.206 30 K C 2.159 178.732 176.600 -0.045 0.000 1.047 30 K CA 1.634 57.877 56.287 -0.074 0.000 0.937 30 K CB -0.207 32.151 32.500 -0.236 0.000 0.718 30 K HN 0.609 nan 8.250 nan 0.000 0.438 31 K N 0.889 121.255 120.400 -0.056 0.000 2.211 31 K HA -0.164 4.194 4.320 0.064 0.000 0.204 31 K C 1.111 177.707 176.600 -0.007 0.000 1.047 31 K CA 1.532 57.799 56.287 -0.033 0.000 0.935 31 K CB 0.074 32.555 32.500 -0.033 0.000 0.728 31 K HN 0.013 nan 8.250 nan 0.000 0.452 32 E N -0.260 119.942 120.200 0.002 0.000 2.472 32 E HA 0.059 4.448 4.350 0.064 0.000 0.196 32 E C 1.114 177.733 176.600 0.032 0.000 1.033 32 E CA 0.727 57.140 56.400 0.021 0.000 0.886 32 E CB 0.897 30.611 29.700 0.022 0.000 0.944 32 E HN 0.651 nan 8.360 nan 0.000 0.492 33 G N 2.139 110.960 108.800 0.035 0.000 2.195 33 G HA2 -0.313 3.686 3.960 0.064 0.000 0.246 33 G HA3 -0.313 3.686 3.960 0.064 0.000 0.246 33 G C 0.982 175.931 174.900 0.081 0.000 0.984 33 G CA 0.401 45.533 45.100 0.052 0.000 0.633 33 G HN 0.418 nan 8.290 nan 0.000 0.525 34 I N -1.660 118.961 120.570 0.086 0.000 3.810 34 I HA 0.538 4.746 4.170 0.064 0.000 0.322 34 I C 1.072 177.272 176.117 0.139 0.000 1.288 34 I CA -0.932 60.426 61.300 0.097 0.000 1.143 34 I CB -0.130 37.916 38.000 0.077 0.000 1.012 34 I HN 0.178 nan 8.210 nan 0.000 0.423 35 Y N 3.036 123.357 120.300 0.036 0.000 2.702 35 Y HA 0.115 4.696 4.550 0.053 0.000 0.336 35 Y C 0.105 176.077 175.900 0.121 0.000 1.235 35 Y CA 0.461 58.597 58.100 0.061 0.000 1.492 35 Y CB 0.375 38.818 38.460 -0.028 0.000 1.308 35 Y HN 0.279 nan 8.280 nan 0.000 0.589 36 N N 7.596 125.899 118.700 -0.661 0.000 2.519 36 N HA 0.215 4.994 4.740 0.064 0.000 0.286 36 N C -2.322 172.766 175.510 -0.703 0.000 1.079 36 N CA -1.783 50.982 53.050 -0.474 0.000 0.878 36 N CB 2.114 40.484 38.487 -0.195 0.000 1.375 36 N HN 0.393 nan 8.380 nan 0.000 0.514 37 P HA -0.106 nan 4.420 nan 0.000 0.220 37 P C 0.757 178.026 177.300 -0.051 0.000 1.144 37 P CA 0.880 63.935 63.100 -0.074 0.000 0.800 37 P CB 0.331 32.095 31.700 0.107 0.000 0.772 38 A N -1.536 121.226 122.820 -0.096 0.000 2.251 38 A HA 0.149 4.507 4.320 0.064 0.000 0.209 38 A C 1.318 178.838 177.584 -0.106 0.000 1.187 38 A CA -0.052 51.944 52.037 -0.068 0.000 0.823 38 A CB -0.703 18.265 19.000 -0.053 0.000 0.846 38 A HN 0.195 nan 8.150 nan 0.000 0.486 39 M N 0.607 120.097 119.600 -0.184 0.000 2.264 39 M HA 0.483 5.001 4.480 0.064 0.000 0.352 39 M C -1.557 174.602 176.300 -0.236 0.000 1.173 39 M CA -0.706 54.409 55.300 -0.308 0.000 1.075 39 M CB 0.908 33.149 32.600 -0.599 0.000 1.621 39 M HN 0.120 nan 8.290 nan 0.000 0.457 40 I N 5.492 125.938 120.570 -0.206 0.000 2.304 40 I HA 0.237 4.445 4.170 0.064 0.000 0.291 40 I C -0.679 175.350 176.117 -0.147 0.000 1.018 40 I CA 0.012 61.268 61.300 -0.072 0.000 1.260 40 I CB 0.331 38.315 38.000 -0.026 0.000 1.390 40 I HN 0.563 nan 8.210 nan 0.000 0.475 41 Y N 3.820 124.112 120.300 -0.014 0.000 2.616 41 Y HA 0.755 5.339 4.550 0.057 0.000 0.389 41 Y C 1.377 177.249 175.900 -0.046 0.000 1.342 41 Y CA 0.029 58.107 58.100 -0.036 0.000 1.625 41 Y CB -0.119 38.335 38.460 -0.009 0.000 1.685 41 Y HN 0.713 nan 8.280 nan 0.000 0.650 42 G N -0.432 108.453 108.800 0.142 0.000 2.795 42 G HA2 -0.157 3.841 3.960 0.064 0.000 0.664 42 G HA3 -0.157 3.841 3.960 0.064 0.000 0.664 42 G C -2.997 171.887 174.900 -0.027 0.000 1.381 42 G CA -1.438 43.684 45.100 0.035 0.000 0.853 42 G HN 0.410 nan 8.290 nan 0.000 0.545 43 P HA 0.321 nan 4.420 nan 0.000 0.261 43 P C 0.418 177.690 177.300 -0.046 0.000 1.173 43 P CA 0.555 63.627 63.100 -0.046 0.000 0.760 43 P CB 0.668 32.353 31.700 -0.025 0.000 0.783 44 V N 0.509 120.394 119.914 -0.049 0.000 2.628 44 V HA 0.863 5.021 4.120 0.064 0.000 0.306 44 V C -0.266 175.798 176.094 -0.050 0.000 1.045 44 V CA -1.432 60.842 62.300 -0.044 0.000 0.905 44 V CB 1.773 33.578 31.823 -0.030 0.000 0.997 44 V HN 0.555 nan 8.190 nan 0.000 0.436 45 A N 5.653 128.419 122.820 -0.089 0.000 2.301 45 A HA 0.888 5.247 4.320 0.064 0.000 0.298 45 A C -0.181 177.276 177.584 -0.211 0.000 1.185 45 A CA -0.477 51.466 52.037 -0.157 0.000 0.830 45 A CB 0.291 19.177 19.000 -0.190 0.000 1.112 45 A HN 1.688 nan 8.150 nan 0.000 0.508 46 I N -2.031 118.393 120.570 -0.244 0.000 3.145 46 I HA 0.792 5.000 4.170 0.064 0.000 0.313 46 I C -1.273 174.611 176.117 -0.389 0.000 1.122 46 I CA -1.194 59.956 61.300 -0.250 0.000 0.987 46 I CB 1.957 39.901 38.000 -0.093 0.000 1.236 46 I HN 0.423 nan 8.210 nan 0.000 0.453 47 F N 2.439 122.385 119.950 -0.006 0.000 2.405 47 F HA 0.650 5.216 4.527 0.065 0.000 0.355 47 F C 0.923 176.715 175.800 -0.013 0.000 1.121 47 F CA -0.589 57.410 58.000 -0.001 0.000 1.112 47 F CB 1.572 40.577 39.000 0.010 0.000 1.126 47 F HN 0.616 nan 8.300 nan 0.000 0.481 48 A N 2.760 125.661 122.820 0.134 0.000 2.524 48 A HA 0.428 4.786 4.320 0.064 0.000 0.250 48 A C 1.176 178.793 177.584 0.055 0.000 1.078 48 A CA 0.431 52.503 52.037 0.058 0.000 0.761 48 A CB -0.718 18.306 19.000 0.041 0.000 1.012 48 A HN 1.533 nan 8.150 nan 0.000 0.500 49 G N 2.048 110.859 108.800 0.019 0.000 2.176 49 G HA2 -0.223 3.776 3.960 0.064 0.000 0.252 49 G HA3 -0.223 3.776 3.960 0.064 0.000 0.252 49 G C 0.189 175.096 174.900 0.012 0.000 1.024 49 G CA 0.684 45.787 45.100 0.005 0.000 0.755 49 G HN 0.851 nan 8.290 nan 0.000 0.507 50 E N -0.898 119.319 120.200 0.028 0.000 2.562 50 E HA 0.416 4.804 4.350 0.064 0.000 0.214 50 E C 1.595 178.201 176.600 0.009 0.000 0.979 50 E CA 0.219 56.636 56.400 0.028 0.000 1.002 50 E CB 0.479 30.218 29.700 0.066 0.000 1.048 50 E HN 1.382 nan 8.360 nan 0.000 0.488 51 G N 2.035 110.826 108.800 -0.014 0.000 2.140 51 G HA2 -0.310 3.688 3.960 0.064 0.000 0.211 51 G HA3 -0.310 3.688 3.960 0.064 0.000 0.211 51 G C 0.595 175.471 174.900 -0.040 0.000 1.013 51 G CA 0.098 45.175 45.100 -0.038 0.000 0.705 51 G HN 0.272 nan 8.290 nan 0.000 0.508 52 Q N -0.942 118.838 119.800 -0.034 0.000 2.424 52 Q HA 0.334 4.712 4.340 0.064 0.000 0.204 52 Q C 1.394 177.341 176.000 -0.089 0.000 0.933 52 Q CA 1.179 56.956 55.803 -0.043 0.000 0.929 52 Q CB 0.626 29.352 28.738 -0.021 0.000 1.037 52 Q HN 1.062 nan 8.270 nan 0.000 0.511 53 V N -3.552 116.283 119.914 -0.131 0.000 3.155 53 V HA 0.422 4.580 4.120 0.064 0.000 0.313 53 V C 0.013 175.967 176.094 -0.232 0.000 1.162 53 V CA -1.384 60.783 62.300 -0.222 0.000 1.048 53 V CB 1.068 32.696 31.823 -0.325 0.000 1.092 53 V HN -0.012 nan 8.190 nan 0.000 0.447 54 L N 1.321 122.354 121.223 -0.317 0.000 2.529 54 L HA 0.105 4.484 4.340 0.064 0.000 0.287 54 L C -1.379 175.350 176.870 -0.235 0.000 1.241 54 L CA -0.635 54.016 54.840 -0.315 0.000 0.857 54 L CB 0.245 42.068 42.059 -0.393 0.000 1.113 54 L HN 0.541 nan 8.230 nan 0.000 0.504 55 P HA -0.129 nan 4.420 nan 0.000 0.215 55 P C 1.419 178.651 177.300 -0.114 0.000 1.153 55 P CA 1.346 64.369 63.100 -0.127 0.000 0.853 55 P CB 0.141 31.779 31.700 -0.102 0.000 0.788 56 G N -0.593 108.137 108.800 -0.117 0.000 2.462 56 G HA2 -0.234 3.764 3.960 0.064 0.000 0.220 56 G HA3 -0.234 3.764 3.960 0.064 0.000 0.220 56 G C 1.415 176.252 174.900 -0.106 0.000 1.121 56 G CA 0.469 45.519 45.100 -0.083 0.000 0.758 56 G HN 0.193 nan 8.290 nan 0.000 0.559 57 L N 0.229 121.342 121.223 -0.184 0.000 2.127 57 L HA 0.173 4.551 4.340 0.064 0.000 0.203 57 L C 2.219 178.987 176.870 -0.171 0.000 1.080 57 L CA 1.294 55.991 54.840 -0.239 0.000 0.768 57 L CB -0.285 41.497 42.059 -0.462 0.000 0.924 57 L HN 0.016 nan 8.230 nan 0.000 0.444 58 D N -0.149 120.160 120.400 -0.151 0.000 2.104 58 D HA -0.245 4.434 4.640 0.064 0.000 0.194 58 D C 2.044 178.305 176.300 -0.065 0.000 0.994 58 D CA 1.620 55.562 54.000 -0.098 0.000 0.830 58 D CB 0.110 40.861 40.800 -0.081 0.000 0.959 58 D HN 0.638 nan 8.370 nan 0.000 0.452 59 E N 0.470 120.634 120.200 -0.061 0.000 2.150 59 E HA -0.075 4.314 4.350 0.064 0.000 0.193 59 E C 2.071 178.653 176.600 -0.030 0.000 0.985 59 E CA 1.131 57.508 56.400 -0.039 0.000 0.814 59 E CB -0.188 29.492 29.700 -0.034 0.000 0.752 59 E HN 0.137 nan 8.360 nan 0.000 0.466 60 A N 1.873 124.671 122.820 -0.036 0.000 1.865 60 A HA -0.161 4.197 4.320 0.064 0.000 0.217 60 A C 2.294 179.866 177.584 -0.019 0.000 1.191 60 A CA 1.629 53.652 52.037 -0.023 0.000 0.623 60 A CB -0.803 18.182 19.000 -0.024 0.000 0.826 60 A HN 0.308 nan 8.150 nan 0.000 0.444 61 I N -0.668 119.883 120.570 -0.032 0.000 2.208 61 I HA -0.246 3.963 4.170 0.064 0.000 0.245 61 I C 2.057 178.169 176.117 -0.009 0.000 1.097 61 I CA 0.810 62.097 61.300 -0.021 0.000 1.363 61 I CB -0.241 37.739 38.000 -0.034 0.000 1.051 61 I HN 0.207 nan 8.210 nan 0.000 0.413 62 L N 0.669 121.885 121.223 -0.011 0.000 2.265 62 L HA -0.190 4.189 4.340 0.064 0.000 0.215 62 L C 2.190 179.060 176.870 0.000 0.000 1.117 62 L CA 1.766 56.604 54.840 -0.003 0.000 0.782 62 L CB -1.033 41.023 42.059 -0.005 0.000 0.914 62 L HN 0.499 nan 8.230 nan 0.000 0.441 63 E N -2.702 117.497 120.200 -0.001 0.000 2.498 63 E HA 0.109 4.497 4.350 0.064 0.000 0.203 63 E C 0.644 177.247 176.600 0.005 0.000 1.013 63 E CA -0.095 56.307 56.400 0.002 0.000 0.927 63 E CB 0.210 29.911 29.700 0.002 0.000 1.012 63 E HN 0.281 nan 8.360 nan 0.000 0.482 64 M N 1.486 121.089 119.600 0.006 0.000 2.444 64 M HA 0.294 4.813 4.480 0.064 0.000 0.319 64 M C -0.484 175.822 176.300 0.010 0.000 1.183 64 M CA -0.757 54.549 55.300 0.009 0.000 1.032 64 M CB 1.240 33.847 32.600 0.011 0.000 1.569 64 M HN -0.062 nan 8.290 nan 0.000 0.468 65 D N 0.619 121.026 120.400 0.012 0.000 2.326 65 D HA 0.281 4.959 4.640 0.064 0.000 0.251 65 D C -0.822 175.485 176.300 0.012 0.000 1.023 65 D CA -0.514 53.493 54.000 0.011 0.000 0.966 65 D CB 1.775 42.582 40.800 0.011 0.000 1.156 65 D HN 0.271 nan 8.370 nan 0.000 0.494 66 V N 0.898 120.819 119.914 0.011 0.000 2.788 66 V HA 0.298 4.457 4.120 0.064 0.000 0.307 66 V C 1.486 177.588 176.094 0.012 0.000 1.069 66 V CA 1.759 64.065 62.300 0.011 0.000 1.173 66 V CB 0.430 32.258 31.823 0.009 0.000 0.925 66 V HN 0.894 nan 8.190 nan 0.000 0.492 67 G N 3.704 112.512 108.800 0.013 0.000 2.284 67 G HA2 -0.306 3.693 3.960 0.064 0.000 0.261 67 G HA3 -0.306 3.693 3.960 0.064 0.000 0.261 67 G C 0.386 175.297 174.900 0.019 0.000 0.997 67 G CA 0.568 45.677 45.100 0.015 0.000 0.621 67 G HN 1.043 nan 8.290 nan 0.000 0.534 68 E N 1.054 121.266 120.200 0.019 0.000 2.373 68 E HA 0.457 4.846 4.350 0.064 0.000 0.267 68 E C -0.026 176.592 176.600 0.030 0.000 1.032 68 E CA -0.078 56.336 56.400 0.022 0.000 0.889 68 E CB 0.361 30.073 29.700 0.020 0.000 0.984 68 E HN 0.464 nan 8.360 nan 0.000 0.425 69 E N 4.016 124.236 120.200 0.033 0.000 2.256 69 E HA 0.387 4.776 4.350 0.064 0.000 0.268 69 E C -1.248 175.380 176.600 0.046 0.000 0.877 69 E CA -0.794 55.633 56.400 0.045 0.000 0.757 69 E CB 1.044 30.771 29.700 0.045 0.000 1.183 69 E HN 0.594 nan 8.360 nan 0.000 0.418 70 R N 1.982 122.517 120.500 0.059 0.000 2.710 70 R HA 0.425 4.803 4.340 0.064 0.000 0.270 70 R C -1.164 175.184 176.300 0.080 0.000 1.021 70 R CA -1.016 55.119 56.100 0.057 0.000 0.889 70 R CB 1.154 31.481 30.300 0.045 0.000 1.243 70 R HN 0.324 nan 8.270 nan 0.000 0.464 71 E N 1.072 121.316 120.200 0.074 0.000 2.249 71 E HA 0.386 4.774 4.350 0.064 0.000 0.280 71 E C -0.867 175.788 176.600 0.091 0.000 1.016 71 E CA -0.957 55.499 56.400 0.093 0.000 0.830 71 E CB 2.150 31.892 29.700 0.069 0.000 1.081 71 E HN 0.248 nan 8.360 nan 0.000 0.395 72 V N 3.434 123.424 119.914 0.127 0.000 2.443 72 V HA 0.186 4.344 4.120 0.064 0.000 0.293 72 V C -0.371 175.809 176.094 0.143 0.000 1.021 72 V CA -0.974 61.393 62.300 0.112 0.000 0.848 72 V CB 1.535 33.416 31.823 0.096 0.000 0.998 72 V HN 0.484 nan 8.190 nan 0.000 0.424 73 V N 4.224 124.200 119.914 0.104 0.000 2.383 73 V HA 0.639 4.798 4.120 0.064 0.000 0.275 73 V C -0.461 175.690 176.094 0.095 0.000 1.036 73 V CA -0.606 61.758 62.300 0.106 0.000 0.889 73 V CB 0.941 32.809 31.823 0.074 0.000 0.985 73 V HN 0.575 nan 8.190 nan 0.000 0.459 74 L N 8.207 129.502 121.223 0.120 0.000 2.296 74 L HA 0.610 4.988 4.340 0.064 0.000 0.286 74 L C -2.055 174.859 176.870 0.074 0.000 1.023 74 L CA -1.507 53.386 54.840 0.089 0.000 0.812 74 L CB 1.895 44.019 42.059 0.108 0.000 1.223 74 L HN 0.483 nan 8.230 nan 0.000 0.421 75 P HA 0.212 nan 4.420 nan 0.000 0.276 75 P C -2.265 175.056 177.300 0.036 0.000 1.244 75 P CA -1.593 61.531 63.100 0.041 0.000 0.801 75 P CB 0.579 32.295 31.700 0.026 0.000 1.006 76 P HA -0.233 nan 4.420 nan 0.000 0.220 76 P C 1.019 178.328 177.300 0.015 0.000 1.155 76 P CA 1.872 64.999 63.100 0.045 0.000 0.880 76 P CB -0.176 31.553 31.700 0.048 0.000 0.790 77 E N -0.215 119.989 120.200 0.007 0.000 2.265 77 E HA -0.127 4.261 4.350 0.064 0.000 0.196 77 E C 1.602 178.184 176.600 -0.031 0.000 0.996 77 E CA 1.065 57.460 56.400 -0.008 0.000 0.832 77 E CB -0.526 29.172 29.700 -0.003 0.000 0.756 77 E HN 0.390 nan 8.360 nan 0.000 0.491 78 K N -0.753 119.625 120.400 -0.036 0.000 2.374 78 K HA 0.378 4.736 4.320 0.064 0.000 0.202 78 K C 0.640 177.173 176.600 -0.113 0.000 1.040 78 K CA 0.255 56.504 56.287 -0.063 0.000 1.085 78 K CB 1.025 33.501 32.500 -0.041 0.000 0.873 78 K HN 0.106 nan 8.250 nan 0.000 0.539 79 A N 0.237 122.985 122.820 -0.119 0.000 2.733 79 A HA 0.351 4.710 4.320 0.064 0.000 0.210 79 A C 0.400 177.723 177.584 -0.435 0.000 2.062 79 A CA -0.241 51.645 52.037 -0.253 0.000 1.765 79 A CB -0.425 18.549 19.000 -0.043 0.000 1.287 79 A HN 0.121 nan 8.150 nan 0.000 0.395 80 F N 0.968 120.864 119.950 -0.089 0.000 2.660 80 F HA 0.466 5.037 4.527 0.072 0.000 0.302 80 F C 1.287 176.989 175.800 -0.165 0.000 1.103 80 F CA 0.807 58.673 58.000 -0.222 0.000 1.340 80 F CB 0.096 38.864 39.000 -0.387 0.000 1.048 80 F HN 0.797 nan 8.300 nan 0.000 0.551 81 G N 0.798 109.611 108.800 0.022 0.000 2.663 81 G HA2 -0.161 3.838 3.960 0.064 0.000 0.686 81 G HA3 -0.161 3.838 3.960 0.064 0.000 0.686 81 G C -0.770 174.159 174.900 0.048 0.000 1.288 81 G CA -1.251 43.862 45.100 0.022 0.000 0.836 81 G HN 0.111 nan 8.290 nan 0.000 0.584 82 K N -0.064 120.358 120.400 0.038 0.000 2.154 82 K HA 0.381 4.740 4.320 0.064 0.000 0.264 82 K C 1.018 177.647 176.600 0.049 0.000 1.008 82 K CA -0.650 55.661 56.287 0.040 0.000 0.937 82 K CB 0.891 33.408 32.500 0.029 0.000 1.002 82 K HN 0.575 nan 8.250 nan 0.000 0.469 83 R N 1.838 122.366 120.500 0.047 0.000 2.480 83 R HA -0.095 4.284 4.340 0.064 0.000 0.303 83 R C -0.535 175.791 176.300 0.045 0.000 0.985 83 R CA 0.340 56.469 56.100 0.048 0.000 1.051 83 R CB 0.104 30.426 30.300 0.037 0.000 0.935 83 R HN 0.463 nan 8.270 nan 0.000 0.410 84 D N 5.904 126.336 120.400 0.053 0.000 2.412 84 D HA 0.201 4.879 4.640 0.064 0.000 0.224 84 D C -1.866 174.465 176.300 0.051 0.000 1.093 84 D CA -2.600 51.429 54.000 0.050 0.000 0.850 84 D CB 1.754 42.586 40.800 0.054 0.000 1.046 84 D HN 0.258 nan 8.370 nan 0.000 0.507 85 P HA -0.155 nan 4.420 nan 0.000 0.218 85 P C 1.225 178.555 177.300 0.049 0.000 1.148 85 P CA 1.054 64.178 63.100 0.040 0.000 0.822 85 P CB 0.082 31.800 31.700 0.030 0.000 0.784 86 S N -1.088 114.641 115.700 0.048 0.000 2.595 86 S HA -0.048 4.460 4.470 0.064 0.000 0.235 86 S C 1.418 176.061 174.600 0.072 0.000 0.974 86 S CA 0.727 58.957 58.200 0.051 0.000 0.942 86 S CB -0.835 62.387 63.200 0.037 0.000 0.766 86 S HN 0.199 nan 8.310 nan 0.000 0.536 87 K N 0.336 120.792 120.400 0.093 0.000 2.358 87 K HA 0.372 4.730 4.320 0.064 0.000 0.197 87 K C -0.426 176.299 176.600 0.209 0.000 1.025 87 K CA 0.026 56.402 56.287 0.148 0.000 1.104 87 K CB 0.305 32.890 32.500 0.143 0.000 0.855 87 K HN 0.452 nan 8.250 nan 0.000 0.531 88 I N 3.348 124.000 120.570 0.136 0.000 2.337 88 I HA 0.100 4.309 4.170 0.064 0.000 0.285 88 I C -0.337 175.851 176.117 0.119 0.000 1.041 88 I CA -0.533 60.832 61.300 0.108 0.000 1.199 88 I CB 0.628 38.658 38.000 0.049 0.000 1.370 88 I HN -0.024 nan 8.210 nan 0.000 0.470 89 K N 6.380 126.886 120.400 0.178 0.000 2.318 89 K HA 0.683 5.042 4.320 0.064 0.000 0.249 89 K C -1.159 175.527 176.600 0.143 0.000 0.942 89 K CA -0.919 55.466 56.287 0.164 0.000 0.808 89 K CB 2.284 34.902 32.500 0.196 0.000 1.189 89 K HN 0.357 nan 8.250 nan 0.000 0.428 90 L N 3.378 124.662 121.223 0.102 0.000 2.313 90 L HA 0.358 4.736 4.340 0.064 0.000 0.282 90 L C -0.274 176.665 176.870 0.115 0.000 1.092 90 L CA -0.400 54.489 54.840 0.082 0.000 0.831 90 L CB 0.355 42.444 42.059 0.049 0.000 1.159 90 L HN 0.485 nan 8.230 nan 0.000 0.442 91 I N 4.973 125.630 120.570 0.145 0.000 2.465 91 I HA 0.367 4.576 4.170 0.064 0.000 0.291 91 I C -2.288 173.930 176.117 0.170 0.000 1.014 91 I CA -2.305 59.118 61.300 0.205 0.000 1.093 91 I CB 2.294 40.518 38.000 0.373 0.000 1.267 91 I HN 0.291 nan 8.210 nan 0.000 0.431 92 P HA -0.003 nan 4.420 nan 0.000 0.268 92 P C 0.607 178.001 177.300 0.156 0.000 1.204 92 P CA -0.293 62.872 63.100 0.108 0.000 0.768 92 P CB 0.706 32.458 31.700 0.087 0.000 0.842 93 L N 4.297 125.559 121.223 0.066 0.000 2.129 93 L HA -0.226 4.153 4.340 0.064 0.000 0.212 93 L C 1.954 178.913 176.870 0.149 0.000 1.087 93 L CA 2.343 57.205 54.840 0.036 0.000 0.757 93 L CB -1.487 40.544 42.059 -0.047 0.000 0.896 93 L HN 0.382 nan 8.230 nan 0.000 0.434 94 S N -1.630 114.139 115.700 0.116 0.000 2.419 94 S HA -0.166 4.342 4.470 0.064 0.000 0.235 94 S C 1.739 176.418 174.600 0.131 0.000 1.019 94 S CA 0.987 59.251 58.200 0.106 0.000 0.982 94 S CB -0.597 62.643 63.200 0.067 0.000 0.789 94 S HN 0.541 nan 8.310 nan 0.000 0.490 95 E N 0.999 121.308 120.200 0.181 0.000 2.110 95 E HA -0.016 4.372 4.350 0.064 0.000 0.193 95 E C 1.563 178.215 176.600 0.087 0.000 0.988 95 E CA 0.858 57.334 56.400 0.127 0.000 0.804 95 E CB -0.436 29.339 29.700 0.125 0.000 0.745 95 E HN 0.647 nan 8.360 nan 0.000 0.458 96 F N 1.070 121.034 119.950 0.023 0.000 2.128 96 F HA -0.141 4.423 4.527 0.062 0.000 0.295 96 F C 2.795 178.603 175.800 0.013 0.000 1.100 96 F CA 1.652 59.663 58.000 0.019 0.000 1.260 96 F CB -1.242 37.767 39.000 0.014 0.000 1.009 96 F HN 0.059 nan 8.300 nan 0.000 0.476 97 T N -1.653 113.028 114.554 0.213 0.000 2.788 97 T HA -0.199 4.190 4.350 0.064 0.000 0.268 97 T C 1.878 176.619 174.700 0.069 0.000 1.044 97 T CA 1.324 63.493 62.100 0.114 0.000 1.139 97 T CB -0.533 68.385 68.868 0.083 0.000 0.867 97 T HN 0.187 nan 8.240 nan 0.000 0.454 98 K N 0.717 121.153 120.400 0.059 0.000 2.281 98 K HA 0.020 4.379 4.320 0.064 0.000 0.203 98 K C 2.279 178.886 176.600 0.012 0.000 1.046 98 K CA 1.009 57.313 56.287 0.029 0.000 0.938 98 K CB -0.078 32.435 32.500 0.022 0.000 0.737 98 K HN 0.363 nan 8.250 nan 0.000 0.458 99 R N -0.682 119.821 120.500 0.005 0.000 2.393 99 R HA 0.088 4.466 4.340 0.064 0.000 0.244 99 R C 0.575 176.875 176.300 -0.001 0.000 0.920 99 R CA 0.367 56.455 56.100 -0.020 0.000 1.076 99 R CB 0.868 31.122 30.300 -0.077 0.000 1.119 99 R HN 0.274 nan 8.270 nan 0.000 0.524 100 G N 1.717 110.531 108.800 0.024 0.000 2.179 100 G HA2 -0.284 3.714 3.960 0.064 0.000 0.257 100 G HA3 -0.284 3.714 3.960 0.064 0.000 0.257 100 G C 0.129 175.056 174.900 0.044 0.000 1.010 100 G CA 0.128 45.246 45.100 0.030 0.000 0.736 100 G HN 0.273 nan 8.290 nan 0.000 0.513 101 I N -0.094 120.519 120.570 0.072 0.000 2.385 101 I HA 0.337 4.545 4.170 0.064 0.000 0.294 101 I C 0.602 176.807 176.117 0.147 0.000 0.988 101 I CA -0.693 60.672 61.300 0.108 0.000 1.265 101 I CB 1.679 39.754 38.000 0.125 0.000 1.388 101 I HN 0.037 nan 8.210 nan 0.000 0.480 102 K N 8.445 128.909 120.400 0.108 0.000 2.264 102 K HA 0.379 4.738 4.320 0.064 0.000 0.277 102 K C -2.344 174.309 176.600 0.089 0.000 1.067 102 K CA -1.558 54.777 56.287 0.081 0.000 0.900 102 K CB 0.884 33.409 32.500 0.041 0.000 1.124 102 K HN 0.286 nan 8.250 nan 0.000 0.469 103 P HA 0.180 nan 4.420 nan 0.000 0.282 103 P C -0.868 176.397 177.300 -0.058 0.000 1.274 103 P CA -0.059 63.024 63.100 -0.028 0.000 0.770 103 P CB 0.586 32.084 31.700 -0.336 0.000 0.867 104 I N 2.558 123.110 120.570 -0.030 0.000 2.465 104 I HA 0.294 4.503 4.170 0.064 0.000 0.291 104 I C 0.735 176.825 176.117 -0.045 0.000 1.014 104 I CA -1.216 60.062 61.300 -0.037 0.000 1.093 104 I CB 2.257 40.247 38.000 -0.017 0.000 1.267 104 I HN 0.218 nan 8.210 nan 0.000 0.431 105 K N 4.829 125.196 120.400 -0.055 0.000 2.453 105 K HA 0.215 4.574 4.320 0.064 0.000 0.280 105 K C 1.017 177.592 176.600 -0.042 0.000 1.045 105 K CA 1.212 57.466 56.287 -0.055 0.000 1.059 105 K CB 0.104 32.573 32.500 -0.052 0.000 0.901 105 K HN 0.926 nan 8.250 nan 0.000 0.475 106 G N 3.028 111.801 108.800 -0.046 0.000 2.195 106 G HA2 -0.204 3.795 3.960 0.064 0.000 0.246 106 G HA3 -0.204 3.795 3.960 0.064 0.000 0.246 106 G C -0.402 174.476 174.900 -0.037 0.000 0.984 106 G CA -0.044 45.031 45.100 -0.041 0.000 0.633 106 G HN 0.517 nan 8.290 nan 0.000 0.525 107 L N 3.285 124.490 121.223 -0.030 0.000 2.277 107 L HA 0.464 4.842 4.340 0.064 0.000 0.284 107 L C 1.097 177.958 176.870 -0.015 0.000 1.028 107 L CA 0.416 55.244 54.840 -0.020 0.000 0.835 107 L CB 0.448 42.502 42.059 -0.009 0.000 1.215 107 L HN 0.388 nan 8.230 nan 0.000 0.425 108 T N 3.004 117.543 114.554 -0.026 0.000 2.891 108 T HA 0.285 4.673 4.350 0.064 0.000 0.296 108 T C 0.123 174.820 174.700 -0.004 0.000 1.025 108 T CA -0.217 61.864 62.100 -0.030 0.000 1.149 108 T CB 0.027 68.870 68.868 -0.043 0.000 1.007 108 T HN 0.453 nan 8.240 nan 0.000 0.528 109 I N -0.972 119.600 120.570 0.004 0.000 3.239 109 I HA 0.853 5.062 4.170 0.064 0.000 0.314 109 I C -0.097 176.025 176.117 0.008 0.000 1.126 109 I CA -1.320 59.993 61.300 0.023 0.000 0.973 109 I CB 2.030 40.080 38.000 0.083 0.000 1.252 109 I HN 0.779 nan 8.210 nan 0.000 0.463 110 T N 0.599 115.153 114.554 -0.001 0.000 2.863 110 T HA 0.778 5.166 4.350 0.064 0.000 0.285 110 T C -0.689 173.993 174.700 -0.031 0.000 1.009 110 T CA -0.516 61.593 62.100 0.015 0.000 0.989 110 T CB 1.356 70.229 68.868 0.008 0.000 1.004 110 T HN 0.561 nan 8.240 nan 0.000 0.455 111 I N 2.832 123.411 120.570 0.014 0.000 2.437 111 I HA 0.333 4.542 4.170 0.064 0.000 0.279 111 I C -0.333 175.758 176.117 -0.045 0.000 1.028 111 I CA -0.091 61.169 61.300 -0.068 0.000 1.142 111 I CB 0.651 38.611 38.000 -0.067 0.000 1.266 111 I HN 0.819 nan 8.210 nan 0.000 0.461 112 D N 5.329 125.694 120.400 -0.059 0.000 2.907 112 D HA -0.162 4.517 4.640 0.064 0.000 0.226 112 D C 1.254 177.534 176.300 -0.034 0.000 1.141 112 D CA 1.652 55.622 54.000 -0.050 0.000 0.779 112 D CB -0.883 39.879 40.800 -0.062 0.000 1.095 112 D HN 1.081 nan 8.370 nan 0.000 0.430 113 G N -1.107 107.682 108.800 -0.019 0.000 2.729 113 G HA2 -0.353 3.645 3.960 0.064 0.000 0.216 113 G HA3 -0.353 3.645 3.960 0.064 0.000 0.216 113 G C 0.336 175.245 174.900 0.015 0.000 1.252 113 G CA -0.071 45.025 45.100 -0.006 0.000 0.751 113 G HN 0.438 nan 8.290 nan 0.000 0.527 114 I N 5.302 125.881 120.570 0.016 0.000 2.662 114 I HA 0.326 4.534 4.170 0.064 0.000 0.285 114 I C -1.234 174.987 176.117 0.175 0.000 1.161 114 I CA -1.269 60.065 61.300 0.056 0.000 1.415 114 I CB 0.574 38.551 38.000 -0.037 0.000 1.385 114 I HN 0.143 nan 8.210 nan 0.000 0.552 115 P HA 0.557 nan 4.420 nan 0.000 0.281 115 P C -0.393 177.002 177.300 0.158 0.000 1.264 115 P CA -0.494 62.682 63.100 0.127 0.000 0.824 115 P CB 1.808 33.528 31.700 0.034 0.000 1.092 116 G N -0.151 108.616 108.800 -0.054 0.000 2.673 116 G HA2 0.448 4.446 3.960 0.064 0.000 0.292 116 G HA3 0.448 4.446 3.960 0.064 0.000 0.292 116 G C -1.891 172.862 174.900 -0.244 0.000 1.450 116 G CA -0.632 44.260 45.100 -0.346 0.000 0.837 116 G HN 0.495 nan 8.290 nan 0.000 0.505 117 K N 0.985 121.239 120.400 -0.244 0.000 2.206 117 K HA 0.535 4.894 4.320 0.064 0.000 0.264 117 K C -0.218 176.290 176.600 -0.154 0.000 0.967 117 K CA -0.754 55.443 56.287 -0.151 0.000 0.844 117 K CB 1.119 33.551 32.500 -0.112 0.000 1.099 117 K HN 0.374 nan 8.250 nan 0.000 0.441 118 I N 5.367 125.878 120.570 -0.098 0.000 2.421 118 I HA -0.055 4.154 4.170 0.064 0.000 0.291 118 I C 1.258 177.324 176.117 -0.085 0.000 1.089 118 I CA -0.311 60.934 61.300 -0.091 0.000 1.354 118 I CB 1.049 39.004 38.000 -0.074 0.000 1.413 118 I HN 0.529 nan 8.210 nan 0.000 0.513 119 V N 4.415 124.278 119.914 -0.086 0.000 2.302 119 V HA -0.066 4.092 4.120 0.064 0.000 0.243 119 V C 0.954 177.010 176.094 -0.063 0.000 1.036 119 V CA 1.449 63.710 62.300 -0.066 0.000 1.020 119 V CB -0.332 31.458 31.823 -0.055 0.000 0.657 119 V HN 0.887 nan 8.190 nan 0.000 0.453 120 S N -1.167 114.489 115.700 -0.073 0.000 2.625 120 S HA 0.735 5.244 4.470 0.064 0.000 0.271 120 S C -1.271 173.267 174.600 -0.103 0.000 1.161 120 S CA -0.801 57.354 58.200 -0.074 0.000 0.820 120 S CB 2.246 65.414 63.200 -0.054 0.000 1.137 120 S HN 0.125 nan 8.310 nan 0.000 0.470 121 I N 1.606 122.116 120.570 -0.100 0.000 2.478 121 I HA 0.540 4.749 4.170 0.064 0.000 0.287 121 I C -0.873 175.195 176.117 -0.082 0.000 1.042 121 I CA -0.545 60.683 61.300 -0.120 0.000 1.067 121 I CB 1.882 39.796 38.000 -0.143 0.000 1.233 121 I HN 0.580 nan 8.210 nan 0.000 0.431 122 N N 4.030 122.687 118.700 -0.072 0.000 2.542 122 N HA 0.148 4.926 4.740 0.064 0.000 0.288 122 N C -0.634 174.853 175.510 -0.039 0.000 1.115 122 N CA -0.080 52.941 53.050 -0.048 0.000 0.924 122 N CB 2.270 40.735 38.487 -0.037 0.000 1.526 122 N HN 0.763 nan 8.380 nan 0.000 0.515 123 S N 0.614 116.294 115.700 -0.032 0.000 3.484 123 S HA -0.199 4.310 4.470 0.064 0.000 0.384 123 S C 0.958 175.545 174.600 -0.022 0.000 0.932 123 S CA 1.031 59.218 58.200 -0.023 0.000 1.293 123 S CB -2.140 61.050 63.200 -0.015 0.000 0.919 123 S HN 1.354 nan 8.310 nan 0.000 0.540 124 G N 0.268 109.051 108.800 -0.030 0.000 2.203 124 G HA2 -0.317 3.681 3.960 0.064 0.000 0.263 124 G HA3 -0.317 3.681 3.960 0.064 0.000 0.263 124 G C 0.065 174.949 174.900 -0.026 0.000 1.012 124 G CA 0.574 45.659 45.100 -0.025 0.000 0.749 124 G HN 0.929 nan 8.290 nan 0.000 0.512 125 R N -0.880 119.593 120.500 -0.044 0.000 2.628 125 R HA 0.581 4.959 4.340 0.064 0.000 0.288 125 R C -0.649 175.596 176.300 -0.091 0.000 0.980 125 R CA -0.715 55.361 56.100 -0.039 0.000 0.891 125 R CB 2.195 32.487 30.300 -0.014 0.000 1.188 125 R HN 0.196 nan 8.270 nan 0.000 0.450 126 V N 3.976 123.824 119.914 -0.110 0.000 2.357 126 V HA 0.294 4.453 4.120 0.064 0.000 0.284 126 V C -0.063 175.995 176.094 -0.060 0.000 1.018 126 V CA -0.938 61.244 62.300 -0.197 0.000 0.841 126 V CB 1.575 33.054 31.823 -0.574 0.000 0.991 126 V HN 0.494 nan 8.190 nan 0.000 0.437 127 L N 7.338 128.523 121.223 -0.064 0.000 2.325 127 L HA 0.447 4.825 4.340 0.064 0.000 0.284 127 L C -0.241 176.596 176.870 -0.056 0.000 1.089 127 L CA 0.651 55.474 54.840 -0.028 0.000 0.836 127 L CB 0.837 42.877 42.059 -0.031 0.000 1.184 127 L HN 0.487 nan 8.230 nan 0.000 0.444 128 V N 4.185 124.068 119.914 -0.052 0.000 2.459 128 V HA 0.328 4.486 4.120 0.064 0.000 0.295 128 V C -0.433 175.478 176.094 -0.305 0.000 1.029 128 V CA -0.839 61.324 62.300 -0.229 0.000 0.874 128 V CB 1.679 33.277 31.823 -0.375 0.000 0.985 128 V HN 0.606 nan 8.190 nan 0.000 0.438 129 D N 3.128 123.348 120.400 -0.300 0.000 2.380 129 D HA 0.310 4.989 4.640 0.064 0.000 0.230 129 D C 0.075 176.209 176.300 -0.276 0.000 1.154 129 D CA -0.158 53.730 54.000 -0.188 0.000 0.859 129 D CB 0.719 41.458 40.800 -0.101 0.000 1.045 129 D HN 0.414 nan 8.370 nan 0.000 0.495 130 F N 1.755 121.717 119.950 0.021 0.000 2.660 130 F HA 0.188 4.754 4.527 0.065 0.000 0.302 130 F C 1.237 177.049 175.800 0.019 0.000 1.103 130 F CA -0.676 57.333 58.000 0.015 0.000 1.340 130 F CB 0.027 39.038 39.000 0.019 0.000 1.048 130 F HN 0.149 nan 8.300 nan 0.000 0.551 131 N N 0.714 119.500 118.700 0.142 0.000 2.441 131 N HA -0.105 4.674 4.740 0.064 0.000 0.251 131 N C 0.007 175.583 175.510 0.109 0.000 1.242 131 N CA 0.136 53.260 53.050 0.123 0.000 0.898 131 N CB 0.172 38.712 38.487 0.088 0.000 1.100 131 N HN 0.299 nan 8.380 nan 0.000 0.443 132 H N 0.578 119.677 119.070 0.047 0.000 3.152 132 H HA -0.124 4.469 4.556 0.061 0.000 0.319 132 H C 1.398 176.699 175.328 -0.045 0.000 0.994 132 H CA 0.897 56.951 56.048 0.010 0.000 1.370 132 H CB 0.619 30.404 29.762 0.038 0.000 1.322 132 H HN 0.631 nan 8.280 nan 0.000 0.590 133 E N 3.448 123.396 120.200 -0.420 0.000 2.130 133 E HA -0.190 4.198 4.350 0.064 0.000 0.196 133 E C 0.987 177.526 176.600 -0.101 0.000 0.998 133 E CA 1.499 57.746 56.400 -0.255 0.000 0.806 133 E CB 0.045 29.527 29.700 -0.363 0.000 0.738 133 E HN 0.748 nan 8.360 nan 0.000 0.459 134 L N 0.593 121.855 121.223 0.067 0.000 2.653 134 L HA 0.297 4.675 4.340 0.064 0.000 0.231 134 L C 0.670 177.599 176.870 0.098 0.000 1.153 134 L CA -0.398 54.412 54.840 -0.050 0.000 0.933 134 L CB 0.165 41.939 42.059 -0.475 0.000 1.175 134 L HN 0.048 nan 8.230 nan 0.000 0.473 135 A N 0.143 123.063 122.820 0.167 0.000 2.531 135 A HA 0.374 4.733 4.320 0.064 0.000 0.236 135 A C 1.512 179.143 177.584 0.078 0.000 1.062 135 A CA 0.812 52.926 52.037 0.129 0.000 0.760 135 A CB -0.086 18.992 19.000 0.130 0.000 0.995 135 A HN 0.609 nan 8.150 nan 0.000 0.501 136 G N 1.193 110.036 108.800 0.072 0.000 2.189 136 G HA2 -0.235 3.764 3.960 0.064 0.000 0.267 136 G HA3 -0.235 3.764 3.960 0.064 0.000 0.267 136 G C 0.265 175.193 174.900 0.047 0.000 0.975 136 G CA 0.810 45.941 45.100 0.051 0.000 0.644 136 G HN 0.800 nan 8.290 nan 0.000 0.537 137 K N 0.853 121.287 120.400 0.057 0.000 2.130 137 K HA 0.426 4.784 4.320 0.064 0.000 0.268 137 K C 0.151 176.797 176.600 0.077 0.000 0.983 137 K CA -0.651 55.666 56.287 0.050 0.000 0.893 137 K CB 1.927 34.438 32.500 0.019 0.000 1.066 137 K HN 0.496 nan 8.250 nan 0.000 0.450 138 E N 2.013 122.254 120.200 0.069 0.000 2.289 138 E HA 0.192 4.580 4.350 0.064 0.000 0.278 138 E C -0.658 176.014 176.600 0.119 0.000 1.032 138 E CA -0.693 55.760 56.400 0.087 0.000 0.854 138 E CB 1.004 30.745 29.700 0.067 0.000 1.046 138 E HN 0.379 nan 8.360 nan 0.000 0.409 139 V N 1.722 121.738 119.914 0.170 0.000 2.715 139 V HA 0.595 4.753 4.120 0.064 0.000 0.310 139 V C -0.849 175.390 176.094 0.242 0.000 1.054 139 V CA -0.931 61.513 62.300 0.241 0.000 0.928 139 V CB 1.790 33.847 31.823 0.390 0.000 1.007 139 V HN 0.684 nan 8.190 nan 0.000 0.437 140 K N 3.297 123.825 120.400 0.215 0.000 2.413 140 K HA 0.514 4.873 4.320 0.064 0.000 0.257 140 K C -2.066 174.614 176.600 0.132 0.000 0.946 140 K CA -0.586 55.816 56.287 0.193 0.000 0.823 140 K CB 1.589 34.178 32.500 0.148 0.000 1.109 140 K HN 0.864 nan 8.250 nan 0.000 0.427 141 Y N 1.885 122.294 120.300 0.181 0.000 2.377 141 Y HA 0.329 4.928 4.550 0.081 0.000 0.339 141 Y C 0.353 176.347 175.900 0.156 0.000 1.011 141 Y CA -0.863 57.333 58.100 0.160 0.000 1.093 141 Y CB 1.441 39.935 38.460 0.057 0.000 1.201 141 Y HN 0.303 nan 8.280 nan 0.000 0.455 142 R N 4.416 125.119 120.500 0.339 0.000 2.196 142 R HA 0.388 4.766 4.340 0.064 0.000 0.340 142 R C -1.665 174.801 176.300 0.276 0.000 1.043 142 R CA -0.453 55.802 56.100 0.258 0.000 0.883 142 R CB 0.131 30.573 30.300 0.237 0.000 1.078 142 R HN 0.821 nan 8.270 nan 0.000 0.462 143 I N 3.249 123.942 120.570 0.206 0.000 2.465 143 I HA 0.360 4.569 4.170 0.064 0.000 0.291 143 I C -1.072 175.116 176.117 0.118 0.000 1.014 143 I CA -0.458 60.951 61.300 0.181 0.000 1.093 143 I CB 1.456 39.523 38.000 0.111 0.000 1.267 143 I HN 0.464 nan 8.210 nan 0.000 0.431 144 K N 7.875 128.341 120.400 0.111 0.000 2.345 144 K HA 0.554 4.912 4.320 0.064 0.000 0.255 144 K C -1.238 175.396 176.600 0.057 0.000 0.934 144 K CA -0.638 55.691 56.287 0.070 0.000 0.801 144 K CB 1.263 33.797 32.500 0.057 0.000 1.137 144 K HN 0.644 nan 8.250 nan 0.000 0.424 145 I N 4.594 125.187 120.570 0.039 0.000 2.406 145 I HA -0.012 4.196 4.170 0.064 0.000 0.293 145 I C 0.969 177.098 176.117 0.020 0.000 1.101 145 I CA -0.104 61.211 61.300 0.026 0.000 1.334 145 I CB 0.944 38.955 38.000 0.017 0.000 1.421 145 I HN 0.798 nan 8.210 nan 0.000 0.513 146 E N 5.472 125.681 120.200 0.016 0.000 2.028 146 E HA -0.093 4.295 4.350 0.064 0.000 0.190 146 E C 0.002 176.604 176.600 0.004 0.000 0.984 146 E CA 1.274 57.680 56.400 0.009 0.000 0.800 146 E CB 0.359 30.061 29.700 0.004 0.000 0.758 146 E HN 0.779 nan 8.360 nan 0.000 0.448 147 E N -2.285 117.915 120.200 -0.001 0.000 2.407 147 E HA 0.457 4.846 4.350 0.064 0.000 0.279 147 E C -1.323 175.273 176.600 -0.006 0.000 1.012 147 E CA -0.838 55.560 56.400 -0.002 0.000 0.800 147 E CB 1.665 31.363 29.700 -0.004 0.000 1.276 147 E HN -0.185 nan 8.360 nan 0.000 0.452 148 V N 1.392 121.305 119.914 -0.002 0.000 2.394 148 V HA 0.269 4.427 4.120 0.064 0.000 0.282 148 V C -0.312 175.782 176.094 -0.001 0.000 1.031 148 V CA -0.863 61.436 62.300 -0.001 0.000 0.881 148 V CB 1.494 33.322 31.823 0.008 0.000 0.982 148 V HN 0.553 nan 8.190 nan 0.000 0.451 149 V N 4.166 124.076 119.914 -0.006 0.000 2.320 149 V HA 0.291 4.449 4.120 0.064 0.000 0.265 149 V C 0.409 176.516 176.094 0.022 0.000 1.048 149 V CA -0.004 62.296 62.300 -0.001 0.000 0.865 149 V CB 0.821 32.631 31.823 -0.021 0.000 1.043 149 V HN 0.888 nan 8.190 nan 0.000 0.474 150 D N 1.588 122.001 120.400 0.022 0.000 2.423 150 D HA 0.050 4.728 4.640 0.064 0.000 0.212 150 D C 0.650 176.966 176.300 0.027 0.000 1.060 150 D CA 0.366 54.383 54.000 0.028 0.000 0.872 150 D CB 0.569 41.381 40.800 0.020 0.000 1.012 150 D HN 0.729 nan 8.370 nan 0.000 0.503 151 D N 0.286 120.699 120.400 0.022 0.000 2.177 151 D HA 0.099 4.777 4.640 0.064 0.000 0.247 151 D C 0.821 177.134 176.300 0.021 0.000 1.063 151 D CA -0.368 53.643 54.000 0.018 0.000 0.867 151 D CB 2.187 42.994 40.800 0.012 0.000 1.168 151 D HN -0.173 nan 8.370 nan 0.000 0.445 152 K N 1.648 122.059 120.400 0.017 0.000 2.059 152 K HA -0.275 4.084 4.320 0.064 0.000 0.212 152 K C 1.995 178.603 176.600 0.013 0.000 1.050 152 K CA 2.005 58.302 56.287 0.016 0.000 0.927 152 K CB -0.090 32.413 32.500 0.005 0.000 0.714 152 K HN 0.455 nan 8.250 nan 0.000 0.447 153 K N 0.871 121.275 120.400 0.006 0.000 2.057 153 K HA -0.138 4.220 4.320 0.064 0.000 0.207 153 K C 1.768 178.375 176.600 0.010 0.000 1.049 153 K CA 1.561 57.850 56.287 0.003 0.000 0.931 153 K CB 0.031 32.531 32.500 -0.001 0.000 0.714 153 K HN 0.101 nan 8.250 nan 0.000 0.440 154 N N 0.631 119.340 118.700 0.015 0.000 2.354 154 N HA -0.047 4.732 4.740 0.064 0.000 0.179 154 N C 1.840 177.365 175.510 0.026 0.000 1.021 154 N CA 0.974 54.034 53.050 0.017 0.000 0.887 154 N CB 0.020 38.514 38.487 0.011 0.000 0.974 154 N HN 0.269 nan 8.380 nan 0.000 0.437 155 I N 0.678 121.272 120.570 0.039 0.000 2.163 155 I HA -0.244 3.965 4.170 0.064 0.000 0.243 155 I C 2.142 178.309 176.117 0.083 0.000 1.085 155 I CA 0.938 62.281 61.300 0.071 0.000 1.347 155 I CB -0.257 37.801 38.000 0.098 0.000 1.044 155 I HN -0.105 nan 8.210 nan 0.000 0.408 156 V N 0.883 120.830 119.914 0.054 0.000 2.295 156 V HA -0.299 3.859 4.120 0.064 0.000 0.246 156 V C 2.424 178.550 176.094 0.053 0.000 1.049 156 V CA 1.885 64.210 62.300 0.042 0.000 1.024 156 V CB -0.690 31.131 31.823 -0.004 0.000 0.648 156 V HN 0.383 nan 8.190 nan 0.000 0.447 157 K N -0.411 120.013 120.400 0.039 0.000 2.063 157 K HA -0.189 4.170 4.320 0.064 0.000 0.208 157 K C 2.217 178.852 176.600 0.059 0.000 1.048 157 K CA 1.505 57.819 56.287 0.044 0.000 0.928 157 K CB -0.189 32.329 32.500 0.029 0.000 0.713 157 K HN 0.421 nan 8.250 nan 0.000 0.442 158 E N 0.772 121.000 120.200 0.048 0.000 2.107 158 E HA -0.103 4.286 4.350 0.064 0.000 0.191 158 E C 2.090 178.734 176.600 0.074 0.000 0.982 158 E CA 0.791 57.210 56.400 0.032 0.000 0.809 158 E CB -0.132 29.558 29.700 -0.018 0.000 0.756 158 E HN 0.338 nan 8.360 nan 0.000 0.459 159 I N 0.706 121.357 120.570 0.135 0.000 2.163 159 I HA -0.278 3.930 4.170 0.064 0.000 0.243 159 I C 2.416 178.714 176.117 0.302 0.000 1.085 159 I CA 0.848 62.307 61.300 0.265 0.000 1.347 159 I CB -0.367 37.805 38.000 0.287 0.000 1.044 159 I HN -0.063 nan 8.210 nan 0.000 0.408 160 V N 0.948 120.985 119.914 0.204 0.000 2.231 160 V HA -0.387 3.772 4.120 0.064 0.000 0.248 160 V C 2.522 178.733 176.094 0.194 0.000 1.054 160 V CA 2.279 64.700 62.300 0.202 0.000 1.015 160 V CB -0.775 31.140 31.823 0.153 0.000 0.638 160 V HN 0.433 nan 8.190 nan 0.000 0.444 161 K N -0.646 119.835 120.400 0.135 0.000 2.152 161 K HA -0.222 4.137 4.320 0.064 0.000 0.206 161 K C 2.238 178.885 176.600 0.079 0.000 1.048 161 K CA 1.971 58.316 56.287 0.096 0.000 0.933 161 K CB -0.193 32.343 32.500 0.060 0.000 0.721 161 K HN 0.468 nan 8.250 nan 0.000 0.447 162 M N -0.340 119.311 119.600 0.086 0.000 2.117 162 M HA -0.218 4.301 4.480 0.064 0.000 0.262 162 M C 1.326 177.572 176.300 -0.091 0.000 1.065 162 M CA 1.733 57.023 55.300 -0.017 0.000 1.114 162 M CB -0.055 32.532 32.600 -0.022 0.000 1.361 162 M HN 0.154 nan 8.290 nan 0.000 0.408 163 Y N -0.765 119.569 120.300 0.057 0.000 2.314 163 Y HA 0.086 4.676 4.550 0.067 0.000 0.294 163 Y C 0.617 176.543 175.900 0.042 0.000 1.119 163 Y CA 0.452 58.584 58.100 0.053 0.000 1.179 163 Y CB 0.438 38.937 38.460 0.066 0.000 1.025 163 Y HN -0.079 nan 8.280 nan 0.000 0.541 164 V N 1.101 121.129 119.914 0.189 0.000 2.380 164 V HA 0.197 4.355 4.120 0.064 0.000 0.268 164 V C -2.050 174.109 176.094 0.109 0.000 1.008 164 V CA -1.456 60.923 62.300 0.130 0.000 0.823 164 V CB 1.246 33.146 31.823 0.129 0.000 1.053 164 V HN -0.040 nan 8.190 nan 0.000 0.446 165 P HA -0.188 nan 4.420 nan 0.000 0.218 165 P C 1.668 179.016 177.300 0.080 0.000 1.152 165 P CA 1.325 64.457 63.100 0.054 0.000 0.857 165 P CB 0.241 31.952 31.700 0.018 0.000 0.787 166 R N -0.912 119.651 120.500 0.105 0.000 2.148 166 R HA 0.017 4.395 4.340 0.064 0.000 0.227 166 R C 1.054 177.506 176.300 0.253 0.000 1.103 166 R CA 0.622 56.812 56.100 0.150 0.000 0.983 166 R CB -1.096 29.301 30.300 0.162 0.000 0.874 166 R HN 0.216 nan 8.270 nan 0.000 0.451 167 L N 1.518 122.867 121.223 0.210 0.000 2.533 167 L HA 0.090 4.468 4.340 0.064 0.000 0.239 167 L C 0.884 177.832 176.870 0.129 0.000 1.376 167 L CA -0.117 54.825 54.840 0.171 0.000 1.240 167 L CB -0.024 42.101 42.059 0.110 0.000 1.487 167 L HN 0.210 nan 8.230 nan 0.000 0.419 168 S N -2.349 113.432 115.700 0.135 0.000 2.527 168 S HA 0.033 4.542 4.470 0.064 0.000 0.222 168 S C 0.529 175.178 174.600 0.081 0.000 0.985 168 S CA -0.027 58.228 58.200 0.093 0.000 0.921 168 S CB 0.166 63.415 63.200 0.081 0.000 0.772 168 S HN 0.413 nan 8.310 nan 0.000 0.529 169 D N 2.251 122.708 120.400 0.095 0.000 2.408 169 D HA 0.430 5.109 4.640 0.064 0.000 0.261 169 D C -0.624 175.700 176.300 0.041 0.000 1.190 169 D CA -0.189 53.852 54.000 0.069 0.000 0.910 169 D CB 1.856 42.706 40.800 0.083 0.000 1.097 169 D HN 0.311 nan 8.370 nan 0.000 0.522 170 V N -0.991 118.940 119.914 0.029 0.000 2.864 170 V HA 0.581 4.740 4.120 0.064 0.000 0.314 170 V C -0.228 175.868 176.094 0.003 0.000 1.073 170 V CA -1.063 61.242 62.300 0.009 0.000 0.956 170 V CB 2.880 34.716 31.823 0.022 0.000 1.023 170 V HN 0.121 nan 8.190 nan 0.000 0.435 171 K N 2.081 122.475 120.400 -0.009 0.000 2.211 171 K HA 0.736 5.095 4.320 0.064 0.000 0.275 171 K C -1.417 175.168 176.600 -0.024 0.000 1.024 171 K CA -0.501 55.778 56.287 -0.013 0.000 0.887 171 K CB 1.657 34.148 32.500 -0.014 0.000 1.084 171 K HN 0.729 nan 8.250 nan 0.000 0.463 172 V N 3.434 123.333 119.914 -0.024 0.000 2.604 172 V HA 0.454 4.612 4.120 0.064 0.000 0.305 172 V C -0.483 175.590 176.094 -0.035 0.000 1.043 172 V CA -0.730 61.546 62.300 -0.039 0.000 0.888 172 V CB 1.800 33.603 31.823 -0.034 0.000 0.995 172 V HN 1.008 nan 8.190 nan 0.000 0.429 173 T N 2.381 116.908 114.554 -0.045 0.000 2.916 173 T HA 0.774 5.163 4.350 0.064 0.000 0.298 173 T C -0.987 173.686 174.700 -0.043 0.000 1.031 173 T CA -0.561 61.517 62.100 -0.036 0.000 0.993 173 T CB 1.619 70.469 68.868 -0.031 0.000 1.045 173 T HN 0.375 nan 8.240 nan 0.000 0.454 174 I N 3.021 123.571 120.570 -0.034 0.000 2.418 174 I HA 0.568 4.777 4.170 0.064 0.000 0.287 174 I C -0.294 175.807 176.117 -0.028 0.000 1.008 174 I CA -0.997 60.282 61.300 -0.035 0.000 1.104 174 I CB 1.496 39.478 38.000 -0.030 0.000 1.264 174 I HN 0.438 nan 8.210 nan 0.000 0.438 175 R N 5.329 125.811 120.500 -0.029 0.000 2.515 175 R HA 0.304 4.682 4.340 0.064 0.000 0.291 175 R C -0.418 175.868 176.300 -0.023 0.000 1.046 175 R CA -0.816 55.270 56.100 -0.023 0.000 0.914 175 R CB 1.649 31.936 30.300 -0.022 0.000 1.191 175 R HN 0.677 nan 8.270 nan 0.000 0.435 176 N N 1.417 120.105 118.700 -0.019 0.000 2.725 176 N HA -0.225 4.554 4.740 0.064 0.000 0.251 176 N C 0.574 176.072 175.510 -0.021 0.000 1.031 176 N CA 1.411 54.451 53.050 -0.018 0.000 0.720 176 N CB -0.452 38.025 38.487 -0.016 0.000 0.930 176 N HN 1.117 nan 8.380 nan 0.000 0.543 177 G N -1.374 107.413 108.800 -0.023 0.000 2.155 177 G HA2 -0.313 3.686 3.960 0.064 0.000 0.257 177 G HA3 -0.313 3.686 3.960 0.064 0.000 0.257 177 G C 0.115 174.994 174.900 -0.034 0.000 0.983 177 G CA 0.904 45.989 45.100 -0.026 0.000 0.676 177 G HN 0.461 nan 8.290 nan 0.000 0.528 178 T N 0.423 114.954 114.554 -0.038 0.000 2.770 178 T HA 0.537 4.925 4.350 0.064 0.000 0.283 178 T C 0.140 174.801 174.700 -0.064 0.000 0.988 178 T CA -0.414 61.656 62.100 -0.051 0.000 0.957 178 T CB 2.355 71.196 68.868 -0.045 0.000 0.930 178 T HN 0.381 nan 8.240 nan 0.000 0.443 179 V N 4.659 124.519 119.914 -0.089 0.000 2.364 179 V HA 0.399 4.558 4.120 0.064 0.000 0.272 179 V C 0.346 176.346 176.094 -0.158 0.000 1.036 179 V CA -0.675 61.558 62.300 -0.113 0.000 0.880 179 V CB 1.082 32.830 31.823 -0.125 0.000 0.991 179 V HN 0.680 nan 8.190 nan 0.000 0.460 180 K N 5.661 125.982 120.400 -0.131 0.000 2.213 180 K HA 0.646 5.004 4.320 0.064 0.000 0.270 180 K C -1.166 175.341 176.600 -0.154 0.000 1.002 180 K CA -0.572 55.631 56.287 -0.140 0.000 0.868 180 K CB 1.056 33.505 32.500 -0.083 0.000 1.093 180 K HN 0.630 nan 8.250 nan 0.000 0.454 181 I N 3.980 124.421 120.570 -0.215 0.000 2.411 181 I HA 0.204 4.412 4.170 0.064 0.000 0.284 181 I C -0.423 175.660 176.117 -0.057 0.000 1.012 181 I CA -0.606 60.593 61.300 -0.167 0.000 1.119 181 I CB 1.784 39.602 38.000 -0.305 0.000 1.261 181 I HN 0.502 nan 8.210 nan 0.000 0.448 182 E N 6.666 126.847 120.200 -0.032 0.000 2.174 182 E HA 0.521 4.910 4.350 0.064 0.000 0.282 182 E C -0.948 175.639 176.600 -0.021 0.000 0.992 182 E CA -0.580 55.808 56.400 -0.019 0.000 0.803 182 E CB 1.894 31.577 29.700 -0.027 0.000 1.090 182 E HN 0.449 nan 8.360 nan 0.000 0.396 183 L N 5.014 126.215 121.223 -0.036 0.000 2.334 183 L HA 0.456 4.835 4.340 0.064 0.000 0.275 183 L C -1.878 174.882 176.870 -0.183 0.000 1.036 183 L CA -2.117 52.666 54.840 -0.094 0.000 0.807 183 L CB 0.908 42.914 42.059 -0.088 0.000 1.231 183 L HN 0.375 nan 8.230 nan 0.000 0.438 184 P HA 0.080 nan 4.420 nan 0.000 0.273 184 P C -0.245 176.813 177.300 -0.403 0.000 1.250 184 P CA -0.344 62.546 63.100 -0.351 0.000 0.793 184 P CB 0.704 32.071 31.700 -0.554 0.000 1.011 185 E N 0.182 120.251 120.200 -0.218 0.000 2.209 185 E HA -0.165 4.224 4.350 0.064 0.000 0.196 185 E C 1.424 178.033 176.600 0.015 0.000 0.993 185 E CA 1.547 57.888 56.400 -0.097 0.000 0.819 185 E CB -1.066 28.651 29.700 0.028 0.000 0.745 185 E HN 0.621 nan 8.360 nan 0.000 0.477 186 F N -1.203 118.789 119.950 0.070 0.000 2.743 186 F HA 0.493 5.059 4.527 0.065 0.000 0.297 186 F C 1.995 177.915 175.800 0.199 0.000 1.131 186 F CA 0.035 58.128 58.000 0.156 0.000 1.426 186 F CB -0.432 38.608 39.000 0.065 0.000 1.116 186 F HN -0.016 nan 8.300 nan 0.000 0.583 187 A N 2.556 125.165 122.820 -0.353 0.000 1.873 187 A HA -0.126 4.232 4.320 0.064 0.000 0.218 187 A C 0.091 177.626 177.584 -0.081 0.000 1.193 187 A CA 1.765 53.658 52.037 -0.240 0.000 0.629 187 A CB -2.247 16.558 19.000 -0.324 0.000 0.826 187 A HN 0.353 nan 8.150 nan 0.000 0.447 188 P HA -0.125 nan 4.420 nan 0.000 0.223 188 P C 0.597 177.701 177.300 -0.326 0.000 1.144 188 P CA 0.950 63.879 63.100 -0.285 0.000 0.783 188 P CB -0.260 31.175 31.700 -0.442 0.000 0.771 189 F N -1.112 118.875 119.950 0.061 0.000 2.749 189 F HA 0.220 4.785 4.527 0.064 0.000 0.300 189 F C 1.501 177.349 175.800 0.079 0.000 1.103 189 F CA -0.474 57.578 58.000 0.087 0.000 1.342 189 F CB -0.534 38.531 39.000 0.108 0.000 1.098 189 F HN -0.261 nan 8.300 nan 0.000 0.586 190 I N 3.964 124.660 120.570 0.211 0.000 2.683 190 I HA 0.015 4.224 4.170 0.064 0.000 0.286 190 I C -1.785 174.386 176.117 0.090 0.000 1.175 190 I CA -1.761 59.631 61.300 0.154 0.000 1.429 190 I CB 0.249 38.330 38.000 0.135 0.000 1.371 190 I HN -0.195 nan 8.210 nan 0.000 0.569 191 P HA -0.012 nan 4.420 nan 0.000 0.267 191 P C -0.441 176.879 177.300 0.033 0.000 1.209 191 P CA 0.171 63.303 63.100 0.054 0.000 0.763 191 P CB 0.404 32.136 31.700 0.052 0.000 0.816 192 N N 0.865 119.575 118.700 0.016 0.000 2.741 192 N HA -0.203 4.576 4.740 0.064 0.000 0.250 192 N C 0.839 176.339 175.510 -0.017 0.000 1.115 192 N CA 0.418 53.469 53.050 0.001 0.000 0.724 192 N CB -1.470 37.025 38.487 0.013 0.000 1.090 192 N HN 0.404 nan 8.380 nan 0.000 0.558 193 I N 1.155 121.707 120.570 -0.030 0.000 2.335 193 I HA -0.239 3.969 4.170 0.064 0.000 0.251 193 I C 2.188 178.220 176.117 -0.141 0.000 1.129 193 I CA 1.756 63.010 61.300 -0.075 0.000 1.402 193 I CB 0.083 38.037 38.000 -0.076 0.000 1.069 193 I HN 0.151 nan 8.210 nan 0.000 0.424 194 Q N -0.225 119.505 119.800 -0.116 0.000 2.084 194 Q HA -0.157 4.221 4.340 0.064 0.000 0.202 194 Q C 2.271 178.201 176.000 -0.118 0.000 0.978 194 Q CA 2.300 58.024 55.803 -0.132 0.000 0.844 194 Q CB -1.063 27.623 28.738 -0.086 0.000 0.898 194 Q HN 0.482 nan 8.270 nan 0.000 0.426 195 T N 1.458 115.969 114.554 -0.071 0.000 2.777 195 T HA -0.066 4.323 4.350 0.064 0.000 0.266 195 T C 1.889 176.555 174.700 -0.057 0.000 1.040 195 T CA 1.361 63.433 62.100 -0.047 0.000 1.141 195 T CB -0.272 68.589 68.868 -0.012 0.000 0.868 195 T HN 0.415 nan 8.240 nan 0.000 0.444 196 A N 1.890 124.676 122.820 -0.056 0.000 1.908 196 A HA -0.162 4.196 4.320 0.064 0.000 0.218 196 A C 2.268 179.758 177.584 -0.157 0.000 1.181 196 A CA 1.620 53.630 52.037 -0.046 0.000 0.627 196 A CB -0.450 18.547 19.000 -0.004 0.000 0.818 196 A HN 0.443 nan 8.150 nan 0.000 0.445 197 K N -0.859 119.370 120.400 -0.285 0.000 2.057 197 K HA -0.103 4.255 4.320 0.064 0.000 0.207 197 K C 2.099 178.595 176.600 -0.173 0.000 1.049 197 K CA 1.761 57.733 56.287 -0.525 0.000 0.931 197 K CB -0.325 31.590 32.500 -0.975 0.000 0.714 197 K HN 0.579 nan 8.250 nan 0.000 0.440 198 M N 0.280 119.804 119.600 -0.126 0.000 2.159 198 M HA -0.112 4.407 4.480 0.064 0.000 0.263 198 M C 2.452 178.702 176.300 -0.083 0.000 1.063 198 M CA 1.512 56.783 55.300 -0.048 0.000 1.110 198 M CB -0.436 32.136 32.600 -0.046 0.000 1.374 198 M HN 0.146 nan 8.290 nan 0.000 0.411 199 A N 1.041 123.769 122.820 -0.154 0.000 1.877 199 A HA -0.116 4.242 4.320 0.064 0.000 0.216 199 A C 2.139 179.373 177.584 -0.583 0.000 1.186 199 A CA 1.502 53.359 52.037 -0.301 0.000 0.620 199 A CB -0.875 17.977 19.000 -0.247 0.000 0.822 199 A HN 0.442 nan 8.150 nan 0.000 0.443 200 I N -0.277 119.991 120.570 -0.503 0.000 2.179 200 I HA -0.278 3.930 4.170 0.064 0.000 0.242 200 I C 2.974 179.041 176.117 -0.083 0.000 1.088 200 I CA 1.083 62.192 61.300 -0.318 0.000 1.357 200 I CB -0.307 37.727 38.000 0.057 0.000 1.051 200 I HN 0.359 nan 8.210 nan 0.000 0.409 201 A N 0.832 123.678 122.820 0.043 0.000 1.902 201 A HA -0.244 4.115 4.320 0.064 0.000 0.217 201 A C 2.034 179.601 177.584 -0.030 0.000 1.181 201 A CA 2.237 54.296 52.037 0.037 0.000 0.623 201 A CB -1.083 17.991 19.000 0.123 0.000 0.818 201 A HN 0.495 nan 8.150 nan 0.000 0.443 202 N N -0.853 117.813 118.700 -0.056 0.000 2.104 202 N HA -0.198 4.580 4.740 0.064 0.000 0.190 202 N C 1.873 177.344 175.510 -0.064 0.000 1.024 202 N CA 1.466 54.482 53.050 -0.058 0.000 0.853 202 N CB -0.135 38.318 38.487 -0.056 0.000 1.008 202 N HN 0.624 nan 8.380 nan 0.000 0.424 203 E N 1.195 121.343 120.200 -0.086 0.000 2.047 203 E HA -0.080 4.308 4.350 0.064 0.000 0.191 203 E C 1.796 178.377 176.600 -0.031 0.000 0.987 203 E CA 0.921 57.297 56.400 -0.040 0.000 0.799 203 E CB -0.128 29.614 29.700 0.070 0.000 0.752 203 E HN 0.285 nan 8.360 nan 0.000 0.449 204 I N 0.294 120.857 120.570 -0.011 0.000 2.151 204 I HA -0.326 3.883 4.170 0.064 0.000 0.243 204 I C 2.279 178.378 176.117 -0.031 0.000 1.080 204 I CA 1.192 62.488 61.300 -0.006 0.000 1.339 204 I CB -0.301 37.681 38.000 -0.029 0.000 1.039 204 I HN 0.182 nan 8.210 nan 0.000 0.409 205 L N 0.319 121.517 121.223 -0.042 0.000 2.141 205 L HA -0.211 4.167 4.340 0.064 0.000 0.209 205 L C 2.576 179.417 176.870 -0.048 0.000 1.094 205 L CA 1.224 56.039 54.840 -0.042 0.000 0.763 205 L CB -0.553 41.484 42.059 -0.038 0.000 0.908 205 L HN 0.235 nan 8.230 nan 0.000 0.437 206 K N -0.046 120.315 120.400 -0.065 0.000 2.057 206 K HA -0.146 4.212 4.320 0.064 0.000 0.206 206 K C 2.281 178.820 176.600 -0.101 0.000 1.050 206 K CA 1.036 57.270 56.287 -0.089 0.000 0.935 206 K CB 0.170 32.598 32.500 -0.120 0.000 0.715 206 K HN 0.120 nan 8.250 nan 0.000 0.439 207 R N 0.196 120.636 120.500 -0.100 0.000 2.127 207 R HA 0.128 4.506 4.340 0.064 0.000 0.217 207 R C 0.567 176.854 176.300 -0.021 0.000 1.074 207 R CA 0.532 56.587 56.100 -0.075 0.000 0.991 207 R CB -0.040 30.242 30.300 -0.031 0.000 0.895 207 R HN 0.205 nan 8.270 nan 0.000 0.450 208 L N 2.909 124.121 121.223 -0.018 0.000 2.371 208 L HA 0.239 4.618 4.340 0.064 0.000 0.262 208 L C 1.184 178.042 176.870 -0.020 0.000 1.054 208 L CA -0.356 54.477 54.840 -0.010 0.000 0.924 208 L CB 1.262 43.317 42.059 -0.007 0.000 1.295 208 L HN 0.197 nan 8.230 nan 0.000 0.441 209 E N -0.660 119.528 120.200 -0.019 0.000 2.418 209 E HA -0.168 4.220 4.350 0.064 0.000 0.197 209 E C 0.170 176.759 176.600 -0.018 0.000 1.026 209 E CA 0.660 57.048 56.400 -0.021 0.000 0.862 209 E CB 0.233 29.921 29.700 -0.020 0.000 0.799 209 E HN 0.518 nan 8.360 nan 0.000 0.518 210 D N 1.368 121.759 120.400 -0.016 0.000 2.355 210 D HA 0.094 4.773 4.640 0.064 0.000 0.218 210 D C 0.307 176.595 176.300 -0.019 0.000 1.004 210 D CA 0.514 54.505 54.000 -0.015 0.000 0.880 210 D CB 0.206 40.998 40.800 -0.012 0.000 0.911 210 D HN 0.278 nan 8.370 nan 0.000 0.528 211 A N 0.762 123.568 122.820 -0.023 0.000 2.409 211 A HA 0.138 4.497 4.320 0.064 0.000 0.262 211 A C 1.175 178.741 177.584 -0.029 0.000 1.113 211 A CA -0.193 51.826 52.037 -0.030 0.000 0.790 211 A CB 0.859 19.837 19.000 -0.037 0.000 1.046 211 A HN 0.025 nan 8.150 nan 0.000 0.496 212 E N 1.280 121.463 120.200 -0.030 0.000 2.290 212 E HA 0.045 4.433 4.350 0.064 0.000 0.197 212 E C 0.054 176.636 176.600 -0.030 0.000 0.948 212 E CA 0.661 57.046 56.400 -0.026 0.000 0.895 212 E CB 0.138 29.825 29.700 -0.022 0.000 0.865 212 E HN 0.768 nan 8.360 nan 0.000 0.486 213 K N -0.497 119.880 120.400 -0.039 0.000 2.508 213 K HA 0.524 4.882 4.320 0.064 0.000 0.260 213 K C -1.197 175.358 176.600 -0.075 0.000 0.949 213 K CA -0.898 55.362 56.287 -0.045 0.000 0.834 213 K CB 2.476 34.955 32.500 -0.035 0.000 1.365 213 K HN -0.201 nan 8.250 nan 0.000 0.437 214 V N 1.542 121.401 119.914 -0.091 0.000 2.409 214 V HA 0.403 4.561 4.120 0.064 0.000 0.291 214 V C -0.857 175.117 176.094 -0.200 0.000 1.020 214 V CA -0.646 61.543 62.300 -0.184 0.000 0.848 214 V CB 1.563 33.262 31.823 -0.207 0.000 0.990 214 V HN 0.859 nan 8.190 nan 0.000 0.430 215 S N 4.770 120.312 115.700 -0.264 0.000 2.478 215 S HA 0.740 5.249 4.470 0.064 0.000 0.312 215 S C -0.827 173.608 174.600 -0.274 0.000 1.094 215 S CA -0.351 57.750 58.200 -0.165 0.000 1.081 215 S CB 0.968 64.117 63.200 -0.085 0.000 1.007 215 S HN 0.456 nan 8.310 nan 0.000 0.475 216 F N 1.710 121.641 119.950 -0.033 0.000 2.421 216 F HA 0.544 5.110 4.527 0.064 0.000 0.337 216 F C 0.025 175.801 175.800 -0.040 0.000 1.105 216 F CA -0.795 57.181 58.000 -0.041 0.000 1.049 216 F CB 1.373 40.345 39.000 -0.046 0.000 1.139 216 F HN 0.178 nan 8.300 nan 0.000 0.479 217 V N 2.798 122.787 119.914 0.124 0.000 2.378 217 V HA 0.340 4.499 4.120 0.064 0.000 0.288 217 V C -0.482 175.618 176.094 0.011 0.000 1.016 217 V CA -0.906 61.425 62.300 0.051 0.000 0.840 217 V CB 1.327 33.156 31.823 0.011 0.000 0.994 217 V HN 0.702 nan 8.190 nan 0.000 0.431 218 E N 2.468 122.660 120.200 -0.013 0.000 2.171 218 E HA 0.617 5.006 4.350 0.064 0.000 0.271 218 E C -0.839 175.674 176.600 -0.145 0.000 0.916 218 E CA -0.543 55.781 56.400 -0.126 0.000 0.774 218 E CB 2.192 31.809 29.700 -0.139 0.000 1.128 218 E HN 0.633 nan 8.360 nan 0.000 0.403 219 T N 2.869 117.254 114.554 -0.281 0.000 2.841 219 T HA 0.414 4.802 4.350 0.064 0.000 0.285 219 T C -0.947 173.557 174.700 -0.327 0.000 0.991 219 T CA -0.600 61.397 62.100 -0.172 0.000 0.966 219 T CB 0.289 69.110 68.868 -0.078 0.000 0.962 219 T HN 0.205 nan 8.240 nan 0.000 0.438 220 F N 2.009 121.974 119.950 0.025 0.000 2.411 220 F HA 0.444 5.010 4.527 0.064 0.000 0.352 220 F C 0.960 176.786 175.800 0.042 0.000 1.123 220 F CA -0.914 57.114 58.000 0.046 0.000 1.044 220 F CB 1.159 40.183 39.000 0.039 0.000 1.135 220 F HN 0.456 nan 8.300 nan 0.000 0.461 221 E N 1.301 121.608 120.200 0.178 0.000 2.250 221 E HA 0.327 4.715 4.350 0.064 0.000 0.265 221 E C -0.251 176.418 176.600 0.114 0.000 1.033 221 E CA -1.231 55.238 56.400 0.115 0.000 0.888 221 E CB 1.220 30.963 29.700 0.071 0.000 1.151 221 E HN 0.418 nan 8.360 nan 0.000 0.412 222 R N 1.501 122.049 120.500 0.080 0.000 2.488 222 R HA 0.019 4.397 4.340 0.064 0.000 0.306 222 R C -0.476 175.860 176.300 0.060 0.000 1.271 222 R CA 0.359 56.499 56.100 0.066 0.000 1.022 222 R CB -0.879 29.450 30.300 0.048 0.000 1.054 222 R HN 0.541 nan 8.270 nan 0.000 0.500 223 K N 1.545 121.988 120.400 0.070 0.000 4.918 223 K HA -0.206 4.153 4.320 0.064 0.000 0.303 223 K C -0.349 176.282 176.600 0.052 0.000 0.665 223 K CA 1.916 58.242 56.287 0.065 0.000 0.792 223 K CB -1.498 31.032 32.500 0.050 0.000 2.088 223 K HN 0.917 nan 8.250 nan 0.000 0.354 224 K N 0.000 120.434 120.400 0.057 0.000 2.780 224 K HA 0.000 4.359 4.320 0.064 0.000 0.191 224 K CA 0.000 56.313 56.287 0.044 0.000 0.838 224 K CB 0.000 32.524 32.500 0.040 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543