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 1a7a_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEXPGL XRXRERYSAS KPLKGARIAG DATA SEQUENCE CLHXTVETAV LIETLVTLGA EVQWSSCNIF STQNHAAAAI AKAGIPVYAW DATA SEQUENCE KGETDEEYLW CIEQTLYFKD GPLNXILDDG GDLTNLIHTK YPQLLPGIRG DATA SEQUENCE ISEETTTGVH NLYKXXANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVXIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AXEGYEVTTX DEACQEGNIF VTTTGCIDII LGRHFEQXKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYRLKN GRRIILLAEG RLVNLGCAXG DATA SEQUENCE HPSFVXSNSF TNQVXAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGXSCD GPFKPDHYRY 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.318 176.300 0.029 0.000 2.045 3 D CA 0.000 54.012 54.000 0.019 0.000 0.868 3 D CB 0.000 40.813 40.800 0.022 0.000 0.688 4 K N 0.792 121.220 120.400 0.046 0.000 2.545 4 K HA 0.269 4.589 4.320 -0.000 0.000 0.287 4 K C -1.684 174.968 176.600 0.087 0.000 1.074 4 K CA -0.371 55.956 56.287 0.067 0.000 1.048 4 K CB 0.431 32.944 32.500 0.021 0.000 1.384 4 K HN 0.382 nan 8.250 nan 0.000 0.440 5 L N 5.764 127.081 121.223 0.155 0.000 2.490 5 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 5 L C -0.978 175.946 176.870 0.090 0.000 1.201 5 L CA -1.199 53.700 54.840 0.098 0.000 0.869 5 L CB 0.223 42.395 42.059 0.189 0.000 1.123 5 L HN 0.584 nan 8.230 nan 0.000 0.484 6 P HA -0.105 nan 4.420 nan 0.000 0.239 6 P C -0.743 176.577 177.300 0.033 0.000 1.184 6 P CA 1.071 64.161 63.100 -0.017 0.000 0.760 6 P CB 0.039 31.706 31.700 -0.054 0.000 0.884 7 Y N -3.960 116.288 120.300 -0.088 0.000 3.068 7 Y HA 0.497 5.046 4.550 -0.000 0.000 0.419 7 Y C -1.820 173.943 175.900 -0.228 0.000 1.145 7 Y CA -2.020 55.742 58.100 -0.564 0.000 1.237 7 Y CB -0.100 38.146 38.460 -0.355 0.000 1.733 7 Y HN -0.221 nan 8.280 nan 0.000 0.472 8 K N 2.115 122.618 120.400 0.171 0.000 2.635 8 K HA 0.622 4.942 4.320 -0.000 0.000 0.266 8 K C -1.982 174.905 176.600 0.478 0.000 1.033 8 K CA -0.349 56.175 56.287 0.394 0.000 0.919 8 K CB 1.857 34.720 32.500 0.606 0.000 1.289 8 K HN 1.299 nan 8.250 nan 0.000 0.463 9 V N 0.227 120.365 119.914 0.373 0.000 3.141 9 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 9 V C 0.969 177.166 176.094 0.171 0.000 1.157 9 V CA -0.001 62.491 62.300 0.320 0.000 1.041 9 V CB 1.470 33.394 31.823 0.169 0.000 1.071 9 V HN 0.717 nan 8.190 nan 0.000 0.441 10 A N 0.616 123.554 122.820 0.196 0.000 1.877 10 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 10 A C 0.941 178.556 177.584 0.052 0.000 1.186 10 A CA 2.348 54.428 52.037 0.072 0.000 0.620 10 A CB -0.703 18.399 19.000 0.169 0.000 0.822 10 A HN 1.275 nan 8.150 nan 0.000 0.443 11 D N -2.940 117.516 120.400 0.094 0.000 2.354 11 D HA 0.292 4.932 4.640 -0.000 0.000 0.230 11 D C 0.149 176.499 176.300 0.083 0.000 1.361 11 D CA -0.530 53.519 54.000 0.082 0.000 0.992 11 D CB 0.401 41.252 40.800 0.086 0.000 1.409 11 D HN -0.017 nan 8.370 nan 0.000 0.573 12 I N 3.282 123.895 120.570 0.072 0.000 2.502 12 I HA 0.025 4.194 4.170 -0.000 0.000 0.258 12 I C 1.999 178.144 176.117 0.047 0.000 1.172 12 I CA 1.935 63.255 61.300 0.033 0.000 1.430 12 I CB -0.132 37.898 38.000 0.051 0.000 1.086 12 I HN 0.621 nan 8.210 nan 0.000 0.440 13 G N 0.154 108.995 108.800 0.069 0.000 2.462 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 13 G C 1.369 176.336 174.900 0.111 0.000 1.121 13 G CA 0.606 45.752 45.100 0.076 0.000 0.758 13 G HN 0.383 nan 8.290 nan 0.000 0.559 14 L N 1.315 122.628 121.223 0.149 0.000 2.633 14 L HA 0.217 4.557 4.340 -0.000 0.000 0.235 14 L C 2.976 179.968 176.870 0.204 0.000 1.163 14 L CA 0.549 55.538 54.840 0.249 0.000 0.859 14 L CB -0.903 41.339 42.059 0.304 0.000 0.973 14 L HN 0.268 nan 8.230 nan 0.000 0.451 15 A N 0.223 123.105 122.820 0.103 0.000 1.903 15 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 15 A C 2.590 180.225 177.584 0.084 0.000 1.191 15 A CA 2.240 54.306 52.037 0.049 0.000 0.638 15 A CB -0.882 18.124 19.000 0.010 0.000 0.823 15 A HN 0.418 nan 8.150 nan 0.000 0.451 16 A N -1.503 121.389 122.820 0.120 0.000 1.849 16 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 16 A C 2.005 179.721 177.584 0.220 0.000 1.202 16 A CA 1.986 54.104 52.037 0.135 0.000 0.629 16 A CB -1.240 17.833 19.000 0.123 0.000 0.834 16 A HN 1.021 nan 8.150 nan 0.000 0.447 17 W N 1.198 122.534 121.300 0.060 0.000 2.364 17 W HA -0.060 4.600 4.660 0.000 0.000 0.281 17 W C 2.079 178.703 176.519 0.176 0.000 1.219 17 W CA 1.354 58.754 57.345 0.092 0.000 1.220 17 W CB -0.862 28.634 29.460 0.061 0.000 1.127 17 W HN 0.272 nan 8.180 nan 0.000 0.556 18 G N 0.996 109.877 108.800 0.136 0.000 2.480 18 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 18 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 18 G C 1.765 176.619 174.900 -0.077 0.000 1.200 18 G CA 1.277 46.318 45.100 -0.098 0.000 0.782 18 G HN 0.093 nan 8.290 nan 0.000 0.554 19 R N 0.702 121.198 120.500 -0.007 0.000 2.096 19 R HA -0.075 4.264 4.340 -0.000 0.000 0.240 19 R C 2.667 178.985 176.300 0.029 0.000 1.139 19 R CA 1.174 57.272 56.100 -0.002 0.000 0.952 19 R CB -0.581 29.730 30.300 0.018 0.000 0.854 19 R HN 0.303 nan 8.270 nan 0.000 0.436 20 K N 0.452 120.911 120.400 0.098 0.000 2.032 20 K HA -0.189 4.130 4.320 -0.000 0.000 0.218 20 K C 2.070 178.729 176.600 0.098 0.000 1.054 20 K CA 1.910 58.282 56.287 0.142 0.000 0.941 20 K CB -0.782 31.896 32.500 0.296 0.000 0.720 20 K HN 0.225 nan 8.250 nan 0.000 0.449 21 A N 1.810 124.666 122.820 0.060 0.000 1.865 21 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 21 A C 2.487 180.058 177.584 -0.021 0.000 1.191 21 A CA 1.593 53.637 52.037 0.012 0.000 0.623 21 A CB -0.781 18.170 19.000 -0.081 0.000 0.826 21 A HN 0.225 nan 8.150 nan 0.000 0.444 22 L N -0.427 120.754 121.223 -0.070 0.000 1.990 22 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 22 L C 2.280 179.141 176.870 -0.015 0.000 1.072 22 L CA 1.883 56.686 54.840 -0.062 0.000 0.755 22 L CB -1.295 40.712 42.059 -0.088 0.000 0.889 22 L HN 0.336 nan 8.230 nan 0.000 0.432 23 D N 0.436 120.835 120.400 -0.001 0.000 2.170 23 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 23 D C 2.182 178.500 176.300 0.031 0.000 1.004 23 D CA 1.619 55.629 54.000 0.017 0.000 0.860 23 D CB -0.177 40.641 40.800 0.030 0.000 0.931 23 D HN 0.402 nan 8.370 nan 0.000 0.448 24 I N 0.604 121.199 120.570 0.042 0.000 2.406 24 I HA -0.135 4.035 4.170 -0.000 0.000 0.249 24 I C 2.457 178.608 176.117 0.058 0.000 1.122 24 I CA 0.654 61.986 61.300 0.054 0.000 1.431 24 I CB -0.148 37.893 38.000 0.069 0.000 1.087 24 I HN -0.092 nan 8.210 nan 0.000 0.424 25 A N 0.770 123.620 122.820 0.050 0.000 1.972 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 25 A C 2.131 179.754 177.584 0.065 0.000 1.169 25 A CA 1.520 53.593 52.037 0.061 0.000 0.635 25 A CB -0.534 18.492 19.000 0.042 0.000 0.810 25 A HN 0.464 nan 8.150 nan 0.000 0.446 26 E N -0.386 119.839 120.200 0.042 0.000 2.153 26 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 26 E C 1.620 178.251 176.600 0.052 0.000 0.988 26 E CA 1.064 57.487 56.400 0.038 0.000 0.811 26 E CB -0.300 29.410 29.700 0.017 0.000 0.746 26 E HN 0.776 nan 8.360 nan 0.000 0.466 27 N N 0.181 118.916 118.700 0.058 0.000 2.521 27 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 27 N C 0.336 175.907 175.510 0.102 0.000 1.146 27 N CA 0.021 53.110 53.050 0.065 0.000 0.893 27 N CB 0.435 38.955 38.487 0.054 0.000 0.975 27 N HN 0.057 nan 8.380 nan 0.000 0.451 31 G N 1.952 110.515 108.800 -0.395 0.000 2.556 31 G HA2 0.053 4.013 3.960 -0.000 0.000 0.215 31 G HA3 0.053 4.013 3.960 -0.000 0.000 0.215 31 G C 0.914 175.793 174.900 -0.035 0.000 1.258 31 G CA 0.692 45.647 45.100 -0.241 0.000 0.811 31 G HN 0.183 nan 8.290 nan 0.000 0.557 37 E N 2.460 122.678 120.200 0.029 0.000 2.511 37 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 37 E C 1.630 178.206 176.600 -0.040 0.000 1.066 37 E CA 0.687 57.086 56.400 -0.002 0.000 0.871 37 E CB 0.230 29.924 29.700 -0.010 0.000 0.863 37 E HN 0.177 nan 8.360 nan 0.000 0.520 38 R N -0.396 120.069 120.500 -0.059 0.000 2.279 38 R HA 0.079 4.419 4.340 -0.000 0.000 0.195 38 R C 0.419 176.440 176.300 -0.464 0.000 0.905 38 R CA 0.242 56.187 56.100 -0.258 0.000 1.044 38 R CB 0.442 30.557 30.300 -0.308 0.000 1.056 38 R HN 0.193 nan 8.270 nan 0.000 0.535 39 Y N -0.969 119.336 120.300 0.008 0.000 2.527 39 Y HA 0.259 4.809 4.550 -0.000 0.000 0.247 39 Y C 1.943 177.847 175.900 0.007 0.000 1.138 39 Y CA -0.004 58.104 58.100 0.013 0.000 1.228 39 Y CB 0.732 39.203 38.460 0.018 0.000 1.252 39 Y HN -0.024 nan 8.280 nan 0.000 0.531 40 S N 0.677 116.443 115.700 0.111 0.000 2.387 40 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 40 S C 2.201 176.831 174.600 0.050 0.000 1.035 40 S CA 1.598 59.837 58.200 0.066 0.000 1.014 40 S CB -0.208 63.013 63.200 0.034 0.000 0.836 40 S HN 0.500 nan 8.310 nan 0.000 0.466 41 A N 1.287 124.127 122.820 0.034 0.000 1.835 41 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 41 A C 2.427 180.038 177.584 0.044 0.000 1.210 41 A CA 1.900 53.952 52.037 0.025 0.000 0.605 41 A CB -1.435 17.567 19.000 0.003 0.000 0.860 41 A HN 0.840 nan 8.150 nan 0.000 0.447 42 S N -0.619 115.115 115.700 0.057 0.000 2.440 42 S HA -0.182 4.288 4.470 -0.000 0.000 0.240 42 S C 0.691 175.357 174.600 0.109 0.000 1.014 42 S CA 1.345 59.596 58.200 0.086 0.000 0.980 42 S CB -0.445 62.825 63.200 0.116 0.000 0.775 42 S HN 0.432 nan 8.310 nan 0.000 0.499 43 K N 0.814 121.283 120.400 0.115 0.000 3.278 43 K HA -0.115 4.205 4.320 -0.000 0.000 0.270 43 K C -1.636 175.027 176.600 0.105 0.000 0.955 43 K CA 0.911 57.252 56.287 0.090 0.000 0.723 43 K CB -2.115 30.419 32.500 0.057 0.000 1.382 43 K HN 0.481 nan 8.250 nan 0.000 0.461 44 P HA -0.178 nan 4.420 nan 0.000 0.218 44 P C 1.064 178.462 177.300 0.162 0.000 1.146 44 P CA 1.081 64.273 63.100 0.154 0.000 0.813 44 P CB 0.137 31.919 31.700 0.137 0.000 0.778 45 L N -0.965 120.271 121.223 0.021 0.000 2.629 45 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 45 L C 1.330 178.046 176.870 -0.256 0.000 1.151 45 L CA -0.400 54.330 54.840 -0.182 0.000 0.924 45 L CB -0.563 41.347 42.059 -0.248 0.000 1.137 45 L HN -0.065 nan 8.230 nan 0.000 0.457 46 K N 0.996 121.391 120.400 -0.008 0.000 2.484 46 K HA 0.133 4.452 4.320 -0.000 0.000 0.280 46 K C 1.223 177.855 176.600 0.054 0.000 1.013 46 K CA 1.076 57.370 56.287 0.012 0.000 1.029 46 K CB 0.324 32.875 32.500 0.084 0.000 0.902 46 K HN 0.240 nan 8.250 nan 0.000 0.481 47 G N 1.986 110.746 108.800 -0.065 0.000 2.241 47 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 47 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 47 G C 0.105 174.742 174.900 -0.438 0.000 0.998 47 G CA 0.043 45.137 45.100 -0.010 0.000 0.621 47 G HN 0.951 nan 8.290 nan 0.000 0.519 48 A N 0.398 122.585 122.820 -1.054 0.000 2.401 48 A HA 0.717 5.037 4.320 -0.000 0.000 0.259 48 A C 0.655 177.786 177.584 -0.756 0.000 1.103 48 A CA 0.163 51.317 52.037 -1.471 0.000 0.789 48 A CB 0.264 18.276 19.000 -1.645 0.000 1.035 48 A HN 0.452 nan 8.150 nan 0.000 0.491 49 R N 2.607 122.675 120.500 -0.721 0.000 2.396 49 R HA 0.327 4.667 4.340 -0.000 0.000 0.292 49 R C -1.165 174.708 176.300 -0.713 0.000 1.240 49 R CA -0.126 55.427 56.100 -0.911 0.000 1.270 49 R CB 0.797 30.318 30.300 -1.298 0.000 1.108 49 R HN 0.715 nan 8.270 nan 0.000 0.573 50 I N 2.114 122.480 120.570 -0.341 0.000 2.396 50 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 50 I C 0.533 176.718 176.117 0.113 0.000 1.056 50 I CA -0.176 61.054 61.300 -0.115 0.000 1.365 50 I CB 1.383 39.353 38.000 -0.050 0.000 1.407 50 I HN 0.468 nan 8.210 nan 0.000 0.509 51 A N 5.825 128.644 122.820 -0.001 0.000 2.280 51 A HA 0.671 4.991 4.320 -0.000 0.000 0.320 51 A C 0.292 177.697 177.584 -0.300 0.000 1.366 51 A CA -0.416 51.597 52.037 -0.040 0.000 0.938 51 A CB 0.326 19.276 19.000 -0.084 0.000 1.157 51 A HN 0.834 nan 8.150 nan 0.000 0.536 52 G N -0.049 108.424 108.800 -0.546 0.000 2.367 52 G HA2 0.462 4.421 3.960 -0.000 0.000 0.314 52 G HA3 0.462 4.421 3.960 -0.000 0.000 0.314 52 G C -0.469 173.562 174.900 -1.450 0.000 1.130 52 G CA -0.300 43.945 45.100 -1.425 0.000 0.864 52 G HN 1.084 nan 8.290 nan 0.000 0.486 53 C N 4.600 123.261 119.300 -1.065 0.000 3.445 53 C HA 0.685 5.145 4.460 -0.000 0.000 0.213 53 C C -0.618 174.124 174.990 -0.414 0.000 1.319 53 C CA -0.764 57.867 59.018 -0.646 0.000 1.402 53 C CB -1.940 25.569 27.740 -0.386 0.000 1.819 53 C HN 0.690 nan 8.230 nan 0.000 0.491 54 L N 5.115 126.144 121.223 -0.322 0.000 2.464 54 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 54 L C 0.168 177.219 176.870 0.303 0.000 0.965 54 L CA -0.325 54.539 54.840 0.040 0.000 0.833 54 L CB 1.264 43.489 42.059 0.277 0.000 1.296 54 L HN 0.574 nan 8.230 nan 0.000 0.405 58 V N 1.346 121.188 119.914 -0.120 0.000 2.250 58 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 58 V C 2.690 178.748 176.094 -0.060 0.000 1.060 58 V CA 2.794 64.998 62.300 -0.160 0.000 1.030 58 V CB -1.220 30.517 31.823 -0.142 0.000 0.643 58 V HN 0.965 nan 8.190 nan 0.000 0.445 59 E N 0.291 120.522 120.200 0.052 0.000 2.033 59 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 59 E C 2.288 178.991 176.600 0.171 0.000 1.011 59 E CA 2.076 58.584 56.400 0.180 0.000 0.815 59 E CB -1.104 28.767 29.700 0.284 0.000 0.755 59 E HN 0.624 nan 8.360 nan 0.000 0.451 60 T N 0.781 115.426 114.554 0.151 0.000 2.685 60 T HA -0.264 4.085 4.350 -0.000 0.000 0.268 60 T C 1.897 176.316 174.700 -0.468 0.000 1.034 60 T CA 1.648 63.605 62.100 -0.239 0.000 1.149 60 T CB -0.522 68.275 68.868 -0.118 0.000 0.860 60 T HN 0.336 nan 8.240 nan 0.000 0.449 61 A N 0.904 123.530 122.820 -0.323 0.000 1.908 61 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 61 A C 2.602 180.014 177.584 -0.287 0.000 1.181 61 A CA 1.505 53.337 52.037 -0.343 0.000 0.627 61 A CB -0.972 17.871 19.000 -0.262 0.000 0.818 61 A HN 0.392 nan 8.150 nan 0.000 0.445 62 V N -0.254 119.545 119.914 -0.192 0.000 2.490 62 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 62 V C 2.457 178.439 176.094 -0.186 0.000 1.061 62 V CA 1.836 64.056 62.300 -0.133 0.000 1.064 62 V CB -0.821 30.981 31.823 -0.036 0.000 0.670 62 V HN 0.605 nan 8.190 nan 0.000 0.461 63 L N 0.254 121.291 121.223 -0.311 0.000 1.988 63 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 63 L C 2.232 178.861 176.870 -0.402 0.000 1.071 63 L CA 1.854 56.442 54.840 -0.420 0.000 0.744 63 L CB -0.578 40.939 42.059 -0.903 0.000 0.893 63 L HN 0.203 nan 8.230 nan 0.000 0.433 64 I N -0.203 120.029 120.570 -0.563 0.000 2.113 64 I HA -0.375 3.795 4.170 -0.000 0.000 0.242 64 I C 2.432 178.378 176.117 -0.284 0.000 1.064 64 I CA 2.008 62.993 61.300 -0.525 0.000 1.320 64 I CB -0.556 37.032 38.000 -0.686 0.000 1.028 64 I HN 0.415 nan 8.210 nan 0.000 0.406 65 E N 0.025 120.082 120.200 -0.238 0.000 2.204 65 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 65 E C 2.119 178.651 176.600 -0.114 0.000 0.989 65 E CA 1.552 57.862 56.400 -0.150 0.000 0.824 65 E CB -0.063 29.561 29.700 -0.126 0.000 0.756 65 E HN 0.504 nan 8.360 nan 0.000 0.477 66 T N 1.463 115.942 114.554 -0.125 0.000 2.737 66 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 66 T C 1.941 176.593 174.700 -0.079 0.000 1.038 66 T CA 0.727 62.779 62.100 -0.081 0.000 1.144 66 T CB -0.161 68.662 68.868 -0.075 0.000 0.866 66 T HN 0.100 nan 8.240 nan 0.000 0.434 67 L N 0.765 121.922 121.223 -0.110 0.000 2.042 67 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 67 L C 2.669 179.490 176.870 -0.082 0.000 1.076 67 L CA 1.014 55.795 54.840 -0.097 0.000 0.749 67 L CB -0.821 41.184 42.059 -0.090 0.000 0.893 67 L HN 0.153 nan 8.230 nan 0.000 0.432 68 V N -0.590 119.278 119.914 -0.077 0.000 2.295 68 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 68 V C 2.537 178.607 176.094 -0.041 0.000 1.049 68 V CA 2.395 64.661 62.300 -0.057 0.000 1.024 68 V CB -0.768 31.022 31.823 -0.056 0.000 0.648 68 V HN 0.473 nan 8.190 nan 0.000 0.447 69 T N 0.404 114.936 114.554 -0.036 0.000 2.849 69 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 69 T C 1.564 176.266 174.700 0.004 0.000 1.066 69 T CA 1.233 63.325 62.100 -0.013 0.000 1.130 69 T CB -0.279 68.585 68.868 -0.006 0.000 0.864 69 T HN 0.176 nan 8.240 nan 0.000 0.481 70 L N 0.152 121.370 121.223 -0.008 0.000 2.599 70 L HA 0.332 4.672 4.340 -0.000 0.000 0.230 70 L C 1.709 178.569 176.870 -0.017 0.000 1.141 70 L CA 0.604 55.448 54.840 0.006 0.000 0.877 70 L CB -0.720 41.322 42.059 -0.029 0.000 1.009 70 L HN 0.425 nan 8.230 nan 0.000 0.447 71 G N -0.670 108.109 108.800 -0.035 0.000 2.203 71 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.231 71 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.231 71 G C 0.171 175.009 174.900 -0.103 0.000 1.058 71 G CA -0.014 45.059 45.100 -0.046 0.000 0.781 71 G HN 0.607 nan 8.290 nan 0.000 0.496 72 A N -0.033 122.710 122.820 -0.128 0.000 2.331 72 A HA 0.770 5.090 4.320 -0.000 0.000 0.320 72 A C 0.287 177.805 177.584 -0.110 0.000 1.138 72 A CA -0.532 51.383 52.037 -0.202 0.000 0.790 72 A CB 0.905 19.746 19.000 -0.265 0.000 1.206 72 A HN 0.426 nan 8.150 nan 0.000 0.470 73 E N 0.648 120.785 120.200 -0.105 0.000 2.392 73 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 73 E C -0.788 175.916 176.600 0.173 0.000 1.024 73 E CA 0.048 56.484 56.400 0.060 0.000 0.903 73 E CB 1.049 30.819 29.700 0.117 0.000 0.963 73 E HN 0.351 nan 8.360 nan 0.000 0.432 74 V N 2.565 122.648 119.914 0.282 0.000 2.808 74 V HA 0.245 4.365 4.120 -0.000 0.000 0.308 74 V C -0.639 175.608 176.094 0.255 0.000 1.099 74 V CA -0.890 61.600 62.300 0.318 0.000 0.920 74 V CB 2.003 33.938 31.823 0.186 0.000 1.014 74 V HN 0.622 nan 8.190 nan 0.000 0.425 75 Q N 3.160 123.103 119.800 0.238 0.000 2.347 75 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 75 Q C -1.716 174.414 176.000 0.217 0.000 1.064 75 Q CA -0.538 55.295 55.803 0.050 0.000 0.800 75 Q CB 3.281 31.752 28.738 -0.446 0.000 1.304 75 Q HN 0.770 nan 8.270 nan 0.000 0.438 76 W N 1.426 122.737 121.300 0.018 0.000 3.031 76 W HA 0.592 5.252 4.660 -0.000 0.000 0.337 76 W C -0.988 175.565 176.519 0.057 0.000 1.187 76 W CA -0.372 56.977 57.345 0.007 0.000 1.166 76 W CB 2.394 31.841 29.460 -0.023 0.000 1.437 76 W HN 0.761 nan 8.180 nan 0.000 0.551 77 S N 1.259 116.927 115.700 -0.053 0.000 2.570 77 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 77 S C -0.989 173.596 174.600 -0.025 0.000 1.149 77 S CA -0.672 57.537 58.200 0.016 0.000 0.837 77 S CB 1.775 64.880 63.200 -0.158 0.000 1.124 77 S HN 0.386 nan 8.310 nan 0.000 0.465 78 S N -0.407 115.347 115.700 0.090 0.000 2.617 78 S HA 0.352 4.822 4.470 -0.000 0.000 0.269 78 S C 1.152 175.839 174.600 0.146 0.000 1.292 78 S CA -0.239 58.051 58.200 0.150 0.000 1.010 78 S CB 0.202 63.521 63.200 0.199 0.000 0.944 78 S HN 1.442 nan 8.310 nan 0.000 0.536 79 C N 2.883 122.224 119.300 0.069 0.000 2.693 79 C HA 0.544 5.003 4.460 -0.000 0.000 0.286 79 C C 0.300 175.390 174.990 0.166 0.000 1.277 79 C CA -0.891 58.218 59.018 0.152 0.000 1.705 79 C CB -2.043 25.657 27.740 -0.067 0.000 1.879 79 C HN 0.718 nan 8.230 nan 0.000 0.607 80 N N 0.805 119.589 118.700 0.140 0.000 2.516 80 N HA 0.218 4.958 4.740 -0.000 0.000 0.268 80 N C 0.404 175.863 175.510 -0.085 0.000 1.096 80 N CA -0.367 52.636 53.050 -0.077 0.000 0.954 80 N CB 1.390 39.983 38.487 0.176 0.000 1.676 80 N HN 0.364 nan 8.380 nan 0.000 0.490 81 I N -0.795 119.557 120.570 -0.364 0.000 2.756 81 I HA 0.036 4.206 4.170 -0.000 0.000 0.262 81 I C 0.250 176.214 176.117 -0.255 0.000 1.225 81 I CA 1.063 62.142 61.300 -0.369 0.000 1.472 81 I CB -0.235 37.404 38.000 -0.601 0.000 1.094 81 I HN 0.182 nan 8.210 nan 0.000 0.454 82 F N 1.523 121.491 119.950 0.029 0.000 2.717 82 F HA 0.155 4.682 4.527 -0.000 0.000 0.297 82 F C 2.663 178.512 175.800 0.081 0.000 1.113 82 F CA 0.361 58.397 58.000 0.060 0.000 1.319 82 F CB -0.453 38.575 39.000 0.048 0.000 1.097 82 F HN 0.107 nan 8.300 nan 0.000 0.595 83 S N -1.372 114.494 115.700 0.277 0.000 2.515 83 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 83 S C 0.956 175.679 174.600 0.204 0.000 0.987 83 S CA 0.212 58.539 58.200 0.212 0.000 0.936 83 S CB -1.174 62.181 63.200 0.257 0.000 0.766 83 S HN 0.124 nan 8.310 nan 0.000 0.528 84 T N 3.120 117.799 114.554 0.207 0.000 2.930 84 T HA 0.176 4.525 4.350 -0.000 0.000 0.306 84 T C -0.223 174.575 174.700 0.164 0.000 1.045 84 T CA 0.109 62.318 62.100 0.181 0.000 1.134 84 T CB 0.640 69.607 68.868 0.165 0.000 0.961 84 T HN 0.409 nan 8.240 nan 0.000 0.545 85 Q N 2.661 122.532 119.800 0.117 0.000 2.394 85 Q HA 0.255 4.594 4.340 -0.000 0.000 0.259 85 Q C 0.799 176.855 176.000 0.094 0.000 1.021 85 Q CA -0.771 55.098 55.803 0.110 0.000 0.805 85 Q CB 1.001 29.756 28.738 0.028 0.000 1.226 85 Q HN 0.516 nan 8.270 nan 0.000 0.476 86 N N 2.046 120.861 118.700 0.192 0.000 2.036 86 N HA -0.236 4.504 4.740 -0.000 0.000 0.195 86 N C 1.591 177.177 175.510 0.127 0.000 1.037 86 N CA 1.824 54.985 53.050 0.185 0.000 0.855 86 N CB -0.256 38.367 38.487 0.227 0.000 1.033 86 N HN 0.702 nan 8.380 nan 0.000 0.423 87 H N 0.173 119.170 119.070 -0.122 0.000 2.422 87 H HA 0.111 4.667 4.556 -0.000 0.000 0.298 87 H C 1.814 177.020 175.328 -0.203 0.000 1.098 87 H CA 1.450 57.380 56.048 -0.196 0.000 1.315 87 H CB -0.763 28.660 29.762 -0.566 0.000 1.382 87 H HN 0.201 nan 8.280 nan 0.000 0.523 88 A N 1.725 124.134 122.820 -0.684 0.000 1.929 88 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 88 A C 2.806 180.237 177.584 -0.256 0.000 1.176 88 A CA 1.692 53.420 52.037 -0.515 0.000 0.628 88 A CB -0.938 17.754 19.000 -0.513 0.000 0.816 88 A HN 0.608 nan 8.150 nan 0.000 0.444 89 A N 0.222 122.953 122.820 -0.149 0.000 1.865 89 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 89 A C 2.546 180.066 177.584 -0.108 0.000 1.191 89 A CA 2.343 54.338 52.037 -0.071 0.000 0.623 89 A CB -1.209 17.820 19.000 0.049 0.000 0.826 89 A HN 1.063 nan 8.150 nan 0.000 0.444 90 A N -0.125 122.648 122.820 -0.079 0.000 1.865 90 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 90 A C 2.575 180.068 177.584 -0.151 0.000 1.191 90 A CA 2.658 54.631 52.037 -0.107 0.000 0.623 90 A CB -1.323 17.666 19.000 -0.018 0.000 0.826 90 A HN 1.276 nan 8.150 nan 0.000 0.444 91 A N 0.004 122.746 122.820 -0.130 0.000 1.915 91 A HA -0.212 4.107 4.320 -0.000 0.000 0.220 91 A C 2.048 179.537 177.584 -0.158 0.000 1.198 91 A CA 2.027 53.986 52.037 -0.130 0.000 0.647 91 A CB -0.648 18.264 19.000 -0.147 0.000 0.825 91 A HN 0.459 nan 8.150 nan 0.000 0.456 92 I N -0.392 120.065 120.570 -0.188 0.000 2.226 92 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 92 I C 2.980 178.966 176.117 -0.218 0.000 1.100 92 I CA 1.398 62.580 61.300 -0.195 0.000 1.374 92 I CB -1.707 36.162 38.000 -0.217 0.000 1.057 92 I HN 0.394 nan 8.210 nan 0.000 0.413 93 A N 0.936 123.572 122.820 -0.307 0.000 1.865 93 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 93 A C 2.431 179.754 177.584 -0.436 0.000 1.191 93 A CA 2.090 53.801 52.037 -0.544 0.000 0.623 93 A CB -0.743 17.667 19.000 -0.983 0.000 0.826 93 A HN 0.385 nan 8.150 nan 0.000 0.444 94 K N -0.206 120.002 120.400 -0.320 0.000 2.281 94 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 94 K C 1.692 178.227 176.600 -0.108 0.000 1.046 94 K CA 1.121 57.304 56.287 -0.174 0.000 0.938 94 K CB -0.286 32.149 32.500 -0.109 0.000 0.737 94 K HN 0.403 nan 8.250 nan 0.000 0.458 95 A N 0.256 123.005 122.820 -0.119 0.000 2.235 95 A HA 0.149 4.468 4.320 -0.000 0.000 0.208 95 A C 1.211 178.763 177.584 -0.054 0.000 1.172 95 A CA 0.838 52.828 52.037 -0.079 0.000 0.786 95 A CB -0.425 18.519 19.000 -0.092 0.000 0.804 95 A HN 0.532 nan 8.150 nan 0.000 0.479 96 G N -0.942 107.826 108.800 -0.053 0.000 2.149 96 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 96 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 96 G C -0.061 174.842 174.900 0.005 0.000 1.018 96 G CA 0.287 45.388 45.100 0.001 0.000 0.728 96 G HN 0.499 nan 8.290 nan 0.000 0.508 97 I N 0.736 121.287 120.570 -0.032 0.000 2.362 97 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 97 I C -2.233 173.881 176.117 -0.006 0.000 0.994 97 I CA -2.617 58.673 61.300 -0.016 0.000 1.158 97 I CB 2.119 40.088 38.000 -0.052 0.000 1.315 97 I HN -0.185 nan 8.210 nan 0.000 0.451 98 P HA 0.045 nan 4.420 nan 0.000 0.260 98 P C -0.878 176.442 177.300 0.032 0.000 1.207 98 P CA 0.191 63.334 63.100 0.071 0.000 0.780 98 P CB 0.313 32.121 31.700 0.181 0.000 0.789 99 V N 5.496 125.285 119.914 -0.210 0.000 2.604 99 V HA 0.390 4.510 4.120 -0.000 0.000 0.305 99 V C -0.695 175.157 176.094 -0.402 0.000 1.043 99 V CA -0.481 61.759 62.300 -0.100 0.000 0.888 99 V CB 1.684 33.473 31.823 -0.058 0.000 0.995 99 V HN 0.340 nan 8.190 nan 0.000 0.429 100 Y N 2.676 123.089 120.300 0.188 0.000 2.628 100 Y HA 0.799 5.349 4.550 -0.000 0.000 0.354 100 Y C 0.192 176.176 175.900 0.139 0.000 1.061 100 Y CA -0.325 57.917 58.100 0.235 0.000 1.251 100 Y CB 1.668 40.167 38.460 0.065 0.000 1.098 100 Y HN 0.846 nan 8.280 nan 0.000 0.626 101 A N 1.873 124.857 122.820 0.273 0.000 2.599 101 A HA 0.852 5.172 4.320 -0.000 0.000 0.294 101 A C -2.218 175.539 177.584 0.288 0.000 1.055 101 A CA -0.806 51.271 52.037 0.066 0.000 0.683 101 A CB 1.253 20.325 19.000 0.121 0.000 1.278 101 A HN 0.696 nan 8.150 nan 0.000 0.412 102 W N 0.481 121.897 121.300 0.192 0.000 3.464 102 W HA 0.623 5.282 4.660 -0.001 0.000 0.292 102 W C -0.998 175.628 176.519 0.178 0.000 1.262 102 W CA -0.815 56.630 57.345 0.165 0.000 1.202 102 W CB 0.716 30.267 29.460 0.152 0.000 1.334 102 W HN 0.803 nan 8.180 nan 0.000 0.561 103 K N 2.189 122.820 120.400 0.385 0.000 2.436 103 K HA 0.426 4.746 4.320 -0.000 0.000 0.282 103 K C 0.936 177.794 176.600 0.431 0.000 1.044 103 K CA 1.367 57.855 56.287 0.335 0.000 1.028 103 K CB -0.070 32.605 32.500 0.292 0.000 0.919 103 K HN 1.508 nan 8.250 nan 0.000 0.474 104 G N 3.134 112.173 108.800 0.398 0.000 2.215 104 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.198 104 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.198 104 G C -0.362 174.734 174.900 0.327 0.000 1.047 104 G CA -0.282 45.076 45.100 0.430 0.000 0.747 104 G HN 0.688 nan 8.290 nan 0.000 0.495 105 E N 0.207 120.429 120.200 0.036 0.000 2.397 105 E HA 0.546 4.896 4.350 -0.000 0.000 0.254 105 E C 1.046 177.660 176.600 0.023 0.000 1.231 105 E CA 0.403 56.801 56.400 -0.002 0.000 0.954 105 E CB 0.602 30.077 29.700 -0.376 0.000 1.024 105 E HN 0.464 nan 8.360 nan 0.000 0.481 106 T N -2.175 112.440 114.554 0.100 0.000 2.940 106 T HA 0.151 4.500 4.350 -0.000 0.000 0.288 106 T C 0.561 175.293 174.700 0.054 0.000 1.033 106 T CA -0.921 61.217 62.100 0.062 0.000 1.033 106 T CB 1.268 70.202 68.868 0.111 0.000 1.079 106 T HN 0.243 nan 8.240 nan 0.000 0.496 107 D N 1.120 121.532 120.400 0.020 0.000 2.172 107 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 107 D C 1.618 178.001 176.300 0.137 0.000 0.999 107 D CA 1.739 55.770 54.000 0.052 0.000 0.856 107 D CB 0.099 40.909 40.800 0.015 0.000 0.934 107 D HN 0.717 nan 8.370 nan 0.000 0.453 108 E N 1.060 121.332 120.200 0.120 0.000 2.028 108 E HA -0.113 4.236 4.350 -0.000 0.000 0.190 108 E C 2.095 178.819 176.600 0.206 0.000 0.984 108 E CA 0.762 57.248 56.400 0.142 0.000 0.800 108 E CB -0.308 29.458 29.700 0.110 0.000 0.758 108 E HN 0.417 nan 8.360 nan 0.000 0.448 109 E N -0.115 120.213 120.200 0.212 0.000 2.118 109 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 109 E C 1.885 178.621 176.600 0.227 0.000 0.992 109 E CA 1.122 57.695 56.400 0.290 0.000 0.804 109 E CB -0.320 29.589 29.700 0.349 0.000 0.741 109 E HN 0.269 nan 8.360 nan 0.000 0.458 110 Y N 2.027 122.327 120.300 -0.001 0.000 2.053 110 Y HA -0.266 4.284 4.550 -0.000 0.000 0.277 110 Y C 2.219 178.114 175.900 -0.009 0.000 1.159 110 Y CA 1.458 59.514 58.100 -0.073 0.000 1.125 110 Y CB -0.521 37.881 38.460 -0.097 0.000 0.969 110 Y HN 0.045 nan 8.280 nan 0.000 0.492 111 L N -0.433 120.769 121.223 -0.035 0.000 2.127 111 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 111 L C 2.168 178.995 176.870 -0.072 0.000 1.089 111 L CA 2.376 57.149 54.840 -0.112 0.000 0.757 111 L CB -1.402 40.686 42.059 0.049 0.000 0.899 111 L HN 0.671 nan 8.230 nan 0.000 0.434 112 W N 0.524 121.772 121.300 -0.088 0.000 2.355 112 W HA -0.221 4.439 4.660 -0.000 0.000 0.309 112 W C 2.762 179.213 176.519 -0.114 0.000 1.206 112 W CA 2.303 59.619 57.345 -0.049 0.000 1.284 112 W CB -0.666 28.821 29.460 0.045 0.000 1.145 112 W HN 0.228 nan 8.180 nan 0.000 0.502 113 C N 0.489 119.723 119.300 -0.109 0.000 2.413 113 C HA -0.243 4.217 4.460 -0.000 0.000 0.277 113 C C 2.711 177.394 174.990 -0.511 0.000 1.228 113 C CA 1.365 60.194 59.018 -0.315 0.000 1.731 113 C CB -1.557 26.149 27.740 -0.057 0.000 2.042 113 C HN 0.379 nan 8.230 nan 0.000 0.468 114 I N 1.112 121.403 120.570 -0.465 0.000 2.113 114 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 114 I C 2.599 178.427 176.117 -0.481 0.000 1.064 114 I CA 1.964 62.988 61.300 -0.460 0.000 1.320 114 I CB -0.807 36.921 38.000 -0.453 0.000 1.028 114 I HN 0.504 nan 8.210 nan 0.000 0.406 115 E N 0.391 120.311 120.200 -0.466 0.000 2.097 115 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 115 E C 2.071 178.361 176.600 -0.518 0.000 1.000 115 E CA 1.122 57.269 56.400 -0.422 0.000 0.804 115 E CB -0.223 29.305 29.700 -0.285 0.000 0.740 115 E HN 0.525 nan 8.360 nan 0.000 0.454 116 Q N -0.196 119.102 119.800 -0.837 0.000 2.439 116 Q HA -0.098 4.242 4.340 -0.000 0.000 0.211 116 Q C 2.095 177.594 176.000 -0.835 0.000 0.978 116 Q CA 1.603 56.788 55.803 -1.030 0.000 0.897 116 Q CB -0.400 27.183 28.738 -1.926 0.000 0.956 116 Q HN 0.470 nan 8.270 nan 0.000 0.483 117 T N -3.503 110.676 114.554 -0.625 0.000 3.037 117 T HA 0.173 4.523 4.350 -0.000 0.000 0.251 117 T C 1.921 176.409 174.700 -0.354 0.000 1.079 117 T CA -0.174 61.653 62.100 -0.455 0.000 1.067 117 T CB -0.124 68.554 68.868 -0.318 0.000 0.948 117 T HN 0.100 nan 8.240 nan 0.000 0.496 118 L N -0.660 120.353 121.223 -0.350 0.000 2.012 118 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 118 L C 0.435 177.106 176.870 -0.331 0.000 1.073 118 L CA 1.114 55.716 54.840 -0.398 0.000 0.748 118 L CB -0.620 41.047 42.059 -0.653 0.000 0.891 118 L HN 0.289 nan 8.230 nan 0.000 0.431 119 Y N -1.333 118.916 120.300 -0.084 0.000 2.328 119 Y HA 0.439 4.989 4.550 -0.000 0.000 0.337 119 Y C 0.012 175.919 175.900 0.012 0.000 1.008 119 Y CA -1.007 57.123 58.100 0.050 0.000 1.129 119 Y CB 0.806 39.261 38.460 -0.008 0.000 1.185 119 Y HN -0.230 nan 8.280 nan 0.000 0.476 120 F N 0.867 120.856 119.950 0.064 0.000 2.461 120 F HA 0.372 4.899 4.527 -0.000 0.000 0.332 120 F C 1.528 177.361 175.800 0.055 0.000 1.073 120 F CA -1.645 56.377 58.000 0.037 0.000 1.017 120 F CB 1.186 40.183 39.000 -0.005 0.000 1.301 120 F HN 0.397 nan 8.300 nan 0.000 0.492 121 K N 0.168 120.701 120.400 0.221 0.000 2.360 121 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 121 K C 0.032 176.708 176.600 0.127 0.000 1.046 121 K CA 1.687 58.055 56.287 0.135 0.000 0.945 121 K CB -0.195 32.365 32.500 0.101 0.000 0.750 121 K HN 0.700 nan 8.250 nan 0.000 0.464 122 D N -1.195 119.297 120.400 0.152 0.000 2.720 122 D HA 0.215 4.854 4.640 -0.000 0.000 0.285 122 D C 0.317 176.671 176.300 0.090 0.000 1.359 122 D CA 0.043 54.102 54.000 0.098 0.000 0.818 122 D CB 0.571 41.411 40.800 0.067 0.000 1.108 122 D HN 0.252 nan 8.370 nan 0.000 0.474 123 G N 0.861 109.745 108.800 0.140 0.000 2.408 123 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.682 123 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.682 123 G C -3.244 171.735 174.900 0.132 0.000 1.303 123 G CA -1.142 44.034 45.100 0.127 0.000 0.966 123 G HN 0.034 nan 8.290 nan 0.000 0.560 124 P HA 0.457 nan 4.420 nan 0.000 0.274 124 P C 0.742 177.922 177.300 -0.200 0.000 1.246 124 P CA -0.646 62.395 63.100 -0.100 0.000 0.795 124 P CB 0.359 31.965 31.700 -0.156 0.000 1.006 125 L N -0.478 120.597 121.223 -0.247 0.000 2.543 125 L HA 0.160 4.500 4.340 -0.000 0.000 0.285 125 L C 0.232 176.944 176.870 -0.264 0.000 1.236 125 L CA 0.139 54.764 54.840 -0.359 0.000 0.871 125 L CB -0.271 41.666 42.059 -0.203 0.000 1.121 125 L HN 0.261 nan 8.230 nan 0.000 0.501 129 L N 5.928 127.046 121.223 -0.174 0.000 2.301 129 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 129 L C -1.150 175.582 176.870 -0.230 0.000 1.022 129 L CA -0.074 54.677 54.840 -0.148 0.000 0.854 129 L CB 0.809 42.813 42.059 -0.093 0.000 1.226 129 L HN 0.498 nan 8.230 nan 0.000 0.429 130 D N 2.851 123.155 120.400 -0.159 0.000 2.350 130 D HA 0.337 4.977 4.640 -0.000 0.000 0.238 130 D C -1.428 174.795 176.300 -0.128 0.000 0.989 130 D CA -0.138 53.759 54.000 -0.171 0.000 0.921 130 D CB 2.346 43.060 40.800 -0.142 0.000 1.297 130 D HN 0.419 nan 8.370 nan 0.000 0.490 131 D N 0.771 121.078 120.400 -0.155 0.000 2.330 131 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 131 D C 0.543 176.630 176.300 -0.355 0.000 1.306 131 D CA -0.194 53.691 54.000 -0.192 0.000 0.956 131 D CB 0.287 41.012 40.800 -0.125 0.000 1.261 131 D HN 0.618 nan 8.370 nan 0.000 0.544 132 G N 1.778 110.314 108.800 -0.439 0.000 2.316 132 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.203 132 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.203 132 G C 1.042 175.855 174.900 -0.145 0.000 0.999 132 G CA 0.389 45.121 45.100 -0.614 0.000 0.649 132 G HN 1.424 nan 8.290 nan 0.000 0.489 133 G N -0.057 108.703 108.800 -0.067 0.000 2.176 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 133 G C 0.796 175.744 174.900 0.081 0.000 0.979 133 G CA 1.200 46.302 45.100 0.003 0.000 0.641 133 G HN 0.608 nan 8.290 nan 0.000 0.530 134 D N 0.041 120.532 120.400 0.152 0.000 2.097 134 D HA -0.044 4.596 4.640 -0.000 0.000 0.195 134 D C 2.513 178.826 176.300 0.023 0.000 0.989 134 D CA 1.125 55.219 54.000 0.157 0.000 0.827 134 D CB -0.037 40.915 40.800 0.253 0.000 0.966 134 D HN 0.466 nan 8.370 nan 0.000 0.456 135 L N 0.997 122.189 121.223 -0.053 0.000 1.976 135 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 135 L C 2.674 179.503 176.870 -0.069 0.000 1.071 135 L CA 2.062 56.829 54.840 -0.122 0.000 0.746 135 L CB -0.741 41.203 42.059 -0.192 0.000 0.890 135 L HN 0.150 nan 8.230 nan 0.000 0.432 136 T N -2.793 111.731 114.554 -0.050 0.000 2.778 136 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 136 T C 1.794 176.521 174.700 0.046 0.000 1.050 136 T CA 1.659 63.761 62.100 0.002 0.000 1.137 136 T CB -0.655 68.179 68.868 -0.057 0.000 0.860 136 T HN 0.411 nan 8.240 nan 0.000 0.468 137 N N 0.901 119.612 118.700 0.018 0.000 2.171 137 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 137 N C 1.960 177.523 175.510 0.090 0.000 1.021 137 N CA 1.201 54.277 53.050 0.043 0.000 0.854 137 N CB -0.362 38.160 38.487 0.059 0.000 0.994 137 N HN 0.369 nan 8.380 nan 0.000 0.426 138 L N 1.811 123.073 121.223 0.064 0.000 1.989 138 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 138 L C 2.261 179.224 176.870 0.155 0.000 1.071 138 L CA 1.411 56.302 54.840 0.085 0.000 0.749 138 L CB -0.850 41.213 42.059 0.007 0.000 0.890 138 L HN 0.169 nan 8.230 nan 0.000 0.431 139 I N -1.069 119.554 120.570 0.089 0.000 2.127 139 I HA -0.370 3.799 4.170 -0.000 0.000 0.241 139 I C 2.441 178.644 176.117 0.143 0.000 1.075 139 I CA 1.624 62.988 61.300 0.107 0.000 1.334 139 I CB -0.551 37.442 38.000 -0.011 0.000 1.040 139 I HN 0.378 nan 8.210 nan 0.000 0.405 140 H N 0.103 119.195 119.070 0.037 0.000 2.422 140 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 140 H C 2.336 177.689 175.328 0.041 0.000 1.098 140 H CA 2.121 58.188 56.048 0.032 0.000 1.315 140 H CB -0.246 29.525 29.762 0.015 0.000 1.382 140 H HN 0.471 nan 8.280 nan 0.000 0.523 141 T N -3.180 111.475 114.554 0.168 0.000 3.039 141 T HA 0.077 4.426 4.350 -0.000 0.000 0.250 141 T C 1.505 176.245 174.700 0.066 0.000 1.052 141 T CA 0.219 62.380 62.100 0.102 0.000 1.125 141 T CB 0.432 69.352 68.868 0.086 0.000 0.908 141 T HN 0.041 nan 8.240 nan 0.000 0.473 142 K N -0.096 120.370 120.400 0.110 0.000 2.412 142 K HA 0.267 4.587 4.320 -0.000 0.000 0.202 142 K C -0.573 175.902 176.600 -0.207 0.000 1.102 142 K CA 0.137 56.412 56.287 -0.020 0.000 1.027 142 K CB 0.709 33.220 32.500 0.018 0.000 0.931 142 K HN 0.470 nan 8.250 nan 0.000 0.557 143 Y N 0.984 121.273 120.300 -0.019 0.000 2.658 143 Y HA 0.209 4.759 4.550 -0.000 0.000 0.273 143 Y C -1.790 174.073 175.900 -0.063 0.000 0.992 143 Y CA -2.170 55.911 58.100 -0.031 0.000 1.105 143 Y CB 0.743 39.172 38.460 -0.051 0.000 1.188 143 Y HN -0.074 nan 8.280 nan 0.000 0.616 144 P HA -0.220 nan 4.420 nan 0.000 0.222 144 P C 0.557 177.837 177.300 -0.033 0.000 1.142 144 P CA 1.481 64.558 63.100 -0.037 0.000 0.788 144 P CB 0.519 32.199 31.700 -0.034 0.000 0.767 145 Q N -0.293 119.511 119.800 0.007 0.000 2.172 145 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 145 Q C 2.311 178.321 176.000 0.017 0.000 0.964 145 Q CA 1.058 56.870 55.803 0.014 0.000 0.855 145 Q CB -0.837 27.921 28.738 0.034 0.000 0.918 145 Q HN 0.319 nan 8.270 nan 0.000 0.444 146 L N -0.683 120.556 121.223 0.027 0.000 2.418 146 L HA -0.018 4.322 4.340 -0.000 0.000 0.218 146 L C 1.648 178.481 176.870 -0.061 0.000 1.125 146 L CA -0.131 54.698 54.840 -0.018 0.000 0.835 146 L CB -0.255 41.770 42.059 -0.056 0.000 0.953 146 L HN 0.213 nan 8.230 nan 0.000 0.454 147 L N 1.628 122.803 121.223 -0.080 0.000 1.963 147 L HA -0.165 4.174 4.340 -0.000 0.000 0.220 147 L C -0.358 176.460 176.870 -0.087 0.000 1.076 147 L CA 2.421 57.182 54.840 -0.130 0.000 0.772 147 L CB -1.566 40.368 42.059 -0.208 0.000 0.892 147 L HN 0.155 nan 8.230 nan 0.000 0.435 148 P HA -0.077 nan 4.420 nan 0.000 0.234 148 P C 1.018 178.299 177.300 -0.033 0.000 1.162 148 P CA 1.530 64.604 63.100 -0.042 0.000 0.759 148 P CB -0.307 31.374 31.700 -0.032 0.000 0.813 149 G N -0.656 108.121 108.800 -0.038 0.000 2.921 149 G HA2 0.162 4.122 3.960 -0.000 0.000 0.213 149 G HA3 0.162 4.122 3.960 -0.000 0.000 0.213 149 G C 0.598 175.479 174.900 -0.031 0.000 1.143 149 G CA -0.133 44.948 45.100 -0.031 0.000 0.764 149 G HN 0.205 nan 8.290 nan 0.000 0.542 150 I N 0.634 121.179 120.570 -0.042 0.000 2.365 150 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 150 I C 1.426 177.542 176.117 -0.003 0.000 1.004 150 I CA -0.498 60.783 61.300 -0.032 0.000 1.311 150 I CB 2.006 39.974 38.000 -0.055 0.000 1.401 150 I HN 0.003 nan 8.210 nan 0.000 0.491 151 R N 4.129 124.650 120.500 0.036 0.000 2.173 151 R HA 0.233 4.572 4.340 -0.000 0.000 0.208 151 R C 0.466 176.777 176.300 0.020 0.000 1.035 151 R CA 0.409 56.530 56.100 0.036 0.000 1.004 151 R CB 0.452 30.803 30.300 0.085 0.000 0.917 151 R HN 0.881 nan 8.270 nan 0.000 0.462 152 G N -0.007 108.802 108.800 0.014 0.000 2.616 152 G HA2 0.376 4.336 3.960 -0.000 0.000 0.294 152 G HA3 0.376 4.336 3.960 -0.000 0.000 0.294 152 G C -1.564 173.316 174.900 -0.033 0.000 1.489 152 G CA -0.773 44.316 45.100 -0.018 0.000 0.836 152 G HN 0.028 nan 8.290 nan 0.000 0.527 153 I N 0.690 121.235 120.570 -0.041 0.000 2.493 153 I HA 0.610 4.780 4.170 -0.000 0.000 0.298 153 I C -0.009 176.064 176.117 -0.074 0.000 0.998 153 I CA -0.865 60.401 61.300 -0.056 0.000 1.137 153 I CB 2.255 40.225 38.000 -0.050 0.000 1.310 153 I HN 0.412 nan 8.210 nan 0.000 0.445 154 S N 4.901 120.555 115.700 -0.076 0.000 2.745 154 S HA 0.293 4.763 4.470 -0.000 0.000 0.283 154 S C -0.744 173.821 174.600 -0.059 0.000 1.170 154 S CA -0.579 57.583 58.200 -0.064 0.000 1.119 154 S CB 0.480 63.650 63.200 -0.051 0.000 1.035 154 S HN 0.480 nan 8.310 nan 0.000 0.483 155 E N 2.339 122.500 120.200 -0.064 0.000 2.231 155 E HA 0.317 4.667 4.350 -0.000 0.000 0.277 155 E C 0.351 176.933 176.600 -0.031 0.000 0.999 155 E CA -0.256 56.103 56.400 -0.068 0.000 0.827 155 E CB 1.676 31.316 29.700 -0.100 0.000 1.101 155 E HN 0.829 nan 8.360 nan 0.000 0.393 156 E N 1.459 121.642 120.200 -0.029 0.000 2.399 156 E HA 0.046 4.396 4.350 -0.000 0.000 0.205 156 E C 0.008 176.600 176.600 -0.013 0.000 0.906 156 E CA 0.162 56.569 56.400 0.011 0.000 0.998 156 E CB 0.729 30.473 29.700 0.073 0.000 1.002 156 E HN 0.368 nan 8.360 nan 0.000 0.501 157 T N -0.974 113.533 114.554 -0.078 0.000 2.952 157 T HA 0.169 4.519 4.350 -0.000 0.000 0.286 157 T C 1.042 175.700 174.700 -0.069 0.000 1.024 157 T CA -0.233 61.814 62.100 -0.089 0.000 1.029 157 T CB 1.668 70.421 68.868 -0.191 0.000 1.094 157 T HN -0.074 nan 8.240 nan 0.000 0.515 158 T N 2.156 116.694 114.554 -0.027 0.000 2.665 158 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 158 T C 1.992 176.707 174.700 0.025 0.000 1.035 158 T CA 2.196 64.311 62.100 0.025 0.000 1.151 158 T CB -0.606 68.283 68.868 0.034 0.000 0.862 158 T HN 0.727 nan 8.240 nan 0.000 0.438 159 T N 1.008 115.521 114.554 -0.068 0.000 2.788 159 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 159 T C 2.237 176.889 174.700 -0.080 0.000 1.044 159 T CA 1.202 63.244 62.100 -0.098 0.000 1.139 159 T CB -0.760 67.967 68.868 -0.234 0.000 0.867 159 T HN 0.542 nan 8.240 nan 0.000 0.454 160 G N 1.088 109.791 108.800 -0.162 0.000 2.414 160 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 160 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 160 G C 1.683 176.557 174.900 -0.042 0.000 1.188 160 G CA 0.729 45.755 45.100 -0.123 0.000 0.783 160 G HN 0.414 nan 8.290 nan 0.000 0.537 161 V N 0.898 120.797 119.914 -0.024 0.000 2.469 161 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 161 V C 2.509 178.670 176.094 0.113 0.000 1.064 161 V CA 2.089 64.378 62.300 -0.017 0.000 1.066 161 V CB -0.656 31.206 31.823 0.065 0.000 0.667 161 V HN 0.549 nan 8.190 nan 0.000 0.461 162 H N 0.841 119.968 119.070 0.095 0.000 2.321 162 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 162 H C 2.233 177.628 175.328 0.112 0.000 1.087 162 H CA 2.349 58.489 56.048 0.154 0.000 1.319 162 H CB -0.093 29.721 29.762 0.087 0.000 1.379 162 H HN 0.445 nan 8.280 nan 0.000 0.501 163 N N 0.209 119.061 118.700 0.255 0.000 2.244 163 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 163 N C 2.330 177.847 175.510 0.012 0.000 1.016 163 N CA 0.722 53.864 53.050 0.153 0.000 0.866 163 N CB -0.162 38.391 38.487 0.109 0.000 0.980 163 N HN 0.270 nan 8.380 nan 0.000 0.430 164 L N -0.664 120.507 121.223 -0.087 0.000 2.012 164 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 164 L C 1.622 178.354 176.870 -0.230 0.000 1.073 164 L CA 1.300 56.005 54.840 -0.225 0.000 0.748 164 L CB -0.517 41.323 42.059 -0.364 0.000 0.891 164 L HN 0.265 nan 8.230 nan 0.000 0.431 165 Y N -0.051 120.190 120.300 -0.097 0.000 2.242 165 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 165 Y C 1.894 177.736 175.900 -0.096 0.000 1.137 165 Y CA 0.739 58.769 58.100 -0.117 0.000 1.181 165 Y CB -0.434 37.934 38.460 -0.154 0.000 0.989 165 Y HN 0.119 nan 8.280 nan 0.000 0.527 170 N N 0.772 119.481 118.700 0.015 0.000 2.401 170 N HA 0.327 5.067 4.740 -0.000 0.000 0.264 170 N C 0.996 176.518 175.510 0.021 0.000 1.238 170 N CA 0.709 53.770 53.050 0.019 0.000 0.889 170 N CB 0.829 39.330 38.487 0.022 0.000 1.196 170 N HN 0.989 nan 8.380 nan 0.000 0.511 171 G N 1.027 109.838 108.800 0.018 0.000 2.309 171 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.286 171 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.286 171 G C 0.891 175.813 174.900 0.037 0.000 1.002 171 G CA 0.625 45.739 45.100 0.024 0.000 0.786 171 G HN 0.496 nan 8.290 nan 0.000 0.511 172 I N -0.921 119.673 120.570 0.040 0.000 3.265 172 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 172 I C 1.302 177.495 176.117 0.127 0.000 1.207 172 I CA -0.372 60.974 61.300 0.076 0.000 1.449 172 I CB 0.028 38.061 38.000 0.055 0.000 1.121 172 I HN 0.158 nan 8.210 nan 0.000 0.442 173 L N 3.444 124.695 121.223 0.047 0.000 2.477 173 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 173 L C 0.631 177.607 176.870 0.176 0.000 1.157 173 L CA 0.894 55.770 54.840 0.060 0.000 0.889 173 L CB 0.437 42.473 42.059 -0.039 0.000 1.158 173 L HN 0.181 nan 8.230 nan 0.000 0.473 174 K N 4.309 124.937 120.400 0.379 0.000 2.374 174 K HA 0.227 4.547 4.320 -0.000 0.000 0.202 174 K C -0.279 176.373 176.600 0.087 0.000 1.040 174 K CA 0.095 56.467 56.287 0.143 0.000 1.085 174 K CB 0.980 33.474 32.500 -0.010 0.000 0.873 174 K HN 0.433 nan 8.250 nan 0.000 0.539 175 V N 1.663 121.656 119.914 0.133 0.000 2.888 175 V HA 0.442 4.562 4.120 -0.000 0.000 0.309 175 V C -2.937 173.199 176.094 0.070 0.000 1.114 175 V CA -2.662 59.684 62.300 0.076 0.000 0.940 175 V CB 2.589 34.450 31.823 0.063 0.000 1.021 175 V HN -0.105 nan 8.190 nan 0.000 0.426 176 P HA 0.403 nan 4.420 nan 0.000 0.264 176 P C -1.075 176.258 177.300 0.056 0.000 1.193 176 P CA 0.358 63.528 63.100 0.115 0.000 0.763 176 P CB 0.726 32.506 31.700 0.134 0.000 0.810 177 A N 4.018 126.876 122.820 0.064 0.000 2.435 177 A HA 0.718 5.037 4.320 -0.000 0.000 0.304 177 A C -0.862 176.729 177.584 0.013 0.000 1.064 177 A CA -0.734 51.292 52.037 -0.019 0.000 0.727 177 A CB 1.066 20.009 19.000 -0.094 0.000 1.284 177 A HN 0.432 nan 8.150 nan 0.000 0.415 178 I N 1.857 122.401 120.570 -0.043 0.000 2.404 178 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 178 I C -0.238 175.846 176.117 -0.056 0.000 0.992 178 I CA -0.746 60.544 61.300 -0.018 0.000 1.149 178 I CB 1.865 39.844 38.000 -0.034 0.000 1.315 178 I HN 0.699 nan 8.210 nan 0.000 0.446 179 N N 6.145 124.797 118.700 -0.081 0.000 2.739 179 N HA 0.087 4.827 4.740 -0.000 0.000 0.266 179 N C 0.646 176.216 175.510 0.101 0.000 1.168 179 N CA 0.045 53.072 53.050 -0.038 0.000 1.055 179 N CB 0.793 39.232 38.487 -0.080 0.000 1.393 179 N HN 0.415 nan 8.380 nan 0.000 0.514 180 V N 2.567 122.520 119.914 0.065 0.000 2.427 180 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 180 V C 2.433 178.584 176.094 0.096 0.000 1.051 180 V CA 1.415 63.766 62.300 0.086 0.000 1.048 180 V CB -0.691 31.170 31.823 0.062 0.000 0.666 180 V HN 0.732 nan 8.190 nan 0.000 0.456 181 N N 0.685 119.435 118.700 0.084 0.000 2.061 181 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 181 N C 1.132 176.709 175.510 0.110 0.000 1.030 181 N CA 1.868 54.966 53.050 0.080 0.000 0.856 181 N CB -0.199 38.326 38.487 0.063 0.000 1.023 181 N HN 0.407 nan 8.380 nan 0.000 0.424 182 D N 0.509 121.020 120.400 0.185 0.000 2.323 182 D HA 0.004 4.644 4.640 -0.000 0.000 0.239 182 D C -0.116 176.287 176.300 0.171 0.000 1.129 182 D CA 0.147 54.270 54.000 0.206 0.000 0.865 182 D CB -0.153 40.862 40.800 0.358 0.000 0.913 182 D HN 0.108 nan 8.370 nan 0.000 0.517 183 S N -0.070 115.720 115.700 0.150 0.000 2.505 183 S HA 0.103 4.573 4.470 -0.000 0.000 0.276 183 S C 1.794 176.414 174.600 0.033 0.000 1.274 183 S CA -0.723 57.539 58.200 0.103 0.000 1.053 183 S CB 1.049 64.304 63.200 0.091 0.000 0.919 183 S HN -0.091 nan 8.310 nan 0.000 0.490 184 V N 4.856 124.758 119.914 -0.020 0.000 2.233 184 V HA -0.254 3.865 4.120 -0.000 0.000 0.252 184 V C 2.631 178.753 176.094 0.046 0.000 1.063 184 V CA 2.583 64.839 62.300 -0.073 0.000 1.032 184 V CB -1.727 29.894 31.823 -0.336 0.000 0.645 184 V HN 1.060 nan 8.190 nan 0.000 0.446 185 T N -2.635 111.869 114.554 -0.083 0.000 3.320 185 T HA -0.086 4.264 4.350 -0.000 0.000 0.258 185 T C 1.330 175.938 174.700 -0.153 0.000 1.176 185 T CA 1.129 63.027 62.100 -0.336 0.000 1.037 185 T CB 0.004 68.576 68.868 -0.493 0.000 0.958 185 T HN 0.425 nan 8.240 nan 0.000 0.545 186 K N 1.270 121.695 120.400 0.041 0.000 2.448 186 K HA 0.121 4.440 4.320 -0.000 0.000 0.220 186 K C 2.519 179.163 176.600 0.073 0.000 1.259 186 K CA 1.143 57.450 56.287 0.033 0.000 0.810 186 K CB -0.305 32.205 32.500 0.016 0.000 1.540 186 K HN 0.374 nan 8.250 nan 0.000 0.434 187 S N 1.424 117.155 115.700 0.052 0.000 2.383 187 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 187 S C 1.589 176.149 174.600 -0.068 0.000 1.030 187 S CA 0.953 59.156 58.200 0.005 0.000 1.002 187 S CB -0.128 63.078 63.200 0.010 0.000 0.829 187 S HN 0.126 nan 8.310 nan 0.000 0.467 188 K N 0.000 120.370 120.400 -0.050 0.000 2.476 188 K HA 0.340 4.659 4.320 -0.000 0.000 0.196 188 K C -0.133 176.023 176.600 -0.739 0.000 1.025 188 K CA 0.079 56.169 56.287 -0.330 0.000 1.138 188 K CB -0.137 32.171 32.500 -0.320 0.000 0.860 188 K HN 0.535 nan 8.250 nan 0.000 0.515 189 F N -1.070 118.696 119.950 -0.307 0.000 1.901 189 F HA 0.027 4.554 4.527 -0.001 0.000 0.239 189 F C 1.936 177.607 175.800 -0.215 0.000 1.133 189 F CA -0.327 57.507 58.000 -0.275 0.000 1.271 189 F CB -0.459 38.502 39.000 -0.066 0.000 1.652 189 F HN -0.070 nan 8.300 nan 0.000 0.543 190 D N 1.224 121.665 120.400 0.068 0.000 2.137 190 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 190 D C 1.401 177.649 176.300 -0.087 0.000 0.998 190 D CA 2.322 56.306 54.000 -0.027 0.000 0.839 190 D CB -0.541 40.277 40.800 0.029 0.000 0.962 190 D HN 0.399 nan 8.370 nan 0.000 0.446 191 N N -0.239 118.444 118.700 -0.027 0.000 2.061 191 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 191 N C 1.938 177.380 175.510 -0.114 0.000 1.030 191 N CA 0.973 54.010 53.050 -0.021 0.000 0.856 191 N CB -0.074 38.388 38.487 -0.042 0.000 1.023 191 N HN 0.183 nan 8.380 nan 0.000 0.424 192 L N 0.364 121.440 121.223 -0.245 0.000 2.004 192 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 192 L C 1.863 178.608 176.870 -0.208 0.000 1.089 192 L CA 1.480 56.127 54.840 -0.321 0.000 0.756 192 L CB -1.106 40.592 42.059 -0.600 0.000 0.900 192 L HN 0.054 nan 8.230 nan 0.000 0.440 193 Y N 0.688 120.902 120.300 -0.142 0.000 2.165 193 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 193 Y C 2.551 178.335 175.900 -0.192 0.000 1.155 193 Y CA 0.903 58.930 58.100 -0.121 0.000 1.164 193 Y CB -1.764 36.661 38.460 -0.058 0.000 0.978 193 Y HN 0.321 nan 8.280 nan 0.000 0.513 194 G N -0.635 108.020 108.800 -0.242 0.000 2.514 194 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 194 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 194 G C 1.901 176.513 174.900 -0.480 0.000 1.198 194 G CA 1.668 46.268 45.100 -0.833 0.000 0.780 194 G HN 0.487 nan 8.290 nan 0.000 0.565 195 C N -0.182 119.002 119.300 -0.194 0.000 2.413 195 C HA 0.024 4.484 4.460 -0.000 0.000 0.276 195 C C 2.813 177.842 174.990 0.065 0.000 1.248 195 C CA 0.857 59.932 59.018 0.095 0.000 1.742 195 C CB -1.006 26.793 27.740 0.099 0.000 2.017 195 C HN 0.573 nan 8.230 nan 0.000 0.481 196 R N 0.778 121.298 120.500 0.033 0.000 2.154 196 R HA -0.201 4.138 4.340 -0.000 0.000 0.248 196 R C 1.810 178.156 176.300 0.076 0.000 1.155 196 R CA 1.801 57.935 56.100 0.058 0.000 0.979 196 R CB -0.131 30.215 30.300 0.077 0.000 0.869 196 R HN 0.663 nan 8.270 nan 0.000 0.452 197 E N -1.499 118.745 120.200 0.073 0.000 2.290 197 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 197 E C 1.819 178.497 176.600 0.130 0.000 0.948 197 E CA 0.745 57.205 56.400 0.099 0.000 0.895 197 E CB 0.512 30.258 29.700 0.076 0.000 0.865 197 E HN 0.381 nan 8.360 nan 0.000 0.486 198 S N 0.991 116.784 115.700 0.153 0.000 2.425 198 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 198 S C 2.067 176.747 174.600 0.133 0.000 1.024 198 S CA 0.195 58.499 58.200 0.173 0.000 0.951 198 S CB -0.150 63.222 63.200 0.287 0.000 0.796 198 S HN 0.133 nan 8.310 nan 0.000 0.498 199 L N 2.045 123.346 121.223 0.130 0.000 1.989 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.211 199 L C 2.200 179.129 176.870 0.097 0.000 1.071 199 L CA 1.743 56.646 54.840 0.104 0.000 0.749 199 L CB -0.786 41.331 42.059 0.098 0.000 0.890 199 L HN 0.228 nan 8.230 nan 0.000 0.431 200 I N -0.024 120.620 120.570 0.122 0.000 2.264 200 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 200 I C 2.360 178.519 176.117 0.068 0.000 1.111 200 I CA 1.494 62.862 61.300 0.113 0.000 1.382 200 I CB -1.504 36.625 38.000 0.215 0.000 1.060 200 I HN 0.462 nan 8.210 nan 0.000 0.418 201 D N 1.145 121.597 120.400 0.086 0.000 2.103 201 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 201 D C 2.210 178.539 176.300 0.049 0.000 0.997 201 D CA 1.908 55.949 54.000 0.067 0.000 0.833 201 D CB -0.217 40.635 40.800 0.086 0.000 0.961 201 D HN 0.327 nan 8.370 nan 0.000 0.447 202 G N 0.985 109.818 108.800 0.054 0.000 2.446 202 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 202 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 202 G C 2.045 176.964 174.900 0.031 0.000 1.168 202 G CA 0.896 46.020 45.100 0.040 0.000 0.771 202 G HN 0.370 nan 8.290 nan 0.000 0.551 203 I N 0.211 120.802 120.570 0.035 0.000 2.142 203 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 203 I C 2.868 178.991 176.117 0.009 0.000 1.078 203 I CA 1.139 62.455 61.300 0.027 0.000 1.343 203 I CB -0.244 37.775 38.000 0.031 0.000 1.046 203 I HN 0.026 nan 8.210 nan 0.000 0.405 204 K N 1.126 121.523 120.400 -0.005 0.000 2.001 204 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 204 K C 2.155 178.750 176.600 -0.009 0.000 1.050 204 K CA 1.661 57.934 56.287 -0.025 0.000 0.934 204 K CB -0.564 31.908 32.500 -0.047 0.000 0.718 204 K HN 0.360 nan 8.250 nan 0.000 0.443 205 R N 0.187 120.690 120.500 0.005 0.000 2.127 205 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 205 R C 2.257 178.562 176.300 0.008 0.000 1.134 205 R CA 1.331 57.438 56.100 0.011 0.000 0.975 205 R CB -0.303 30.012 30.300 0.024 0.000 0.865 205 R HN 0.211 nan 8.270 nan 0.000 0.447 206 A N 0.204 123.028 122.820 0.008 0.000 1.975 206 A HA -0.069 4.250 4.320 -0.000 0.000 0.215 206 A C 1.974 179.562 177.584 0.007 0.000 1.170 206 A CA 1.540 53.580 52.037 0.005 0.000 0.656 206 A CB 0.009 19.012 19.000 0.006 0.000 0.821 206 A HN 0.456 nan 8.150 nan 0.000 0.449 207 T N -6.628 107.930 114.554 0.007 0.000 2.992 207 T HA 0.158 4.507 4.350 -0.000 0.000 0.255 207 T C 0.235 174.934 174.700 -0.002 0.000 0.938 207 T CA 0.741 62.846 62.100 0.008 0.000 0.895 207 T CB 0.165 69.044 68.868 0.018 0.000 1.221 207 T HN 0.242 nan 8.240 nan 0.000 0.512 208 D N 0.893 121.285 120.400 -0.013 0.000 2.983 208 D HA -0.139 4.501 4.640 -0.000 0.000 0.225 208 D C 0.413 176.695 176.300 -0.031 0.000 1.174 208 D CA 0.694 54.678 54.000 -0.026 0.000 0.831 208 D CB -1.604 39.185 40.800 -0.018 0.000 1.104 208 D HN 0.533 nan 8.370 nan 0.000 0.421 212 A N 1.261 124.116 122.820 0.059 0.000 2.586 212 A HA 0.364 4.684 4.320 -0.000 0.000 0.231 212 A C 1.577 179.182 177.584 0.036 0.000 1.055 212 A CA 1.682 53.759 52.037 0.067 0.000 0.756 212 A CB -0.537 18.506 19.000 0.072 0.000 0.988 212 A HN 1.564 nan 8.150 nan 0.000 0.509 213 G N 1.000 109.820 108.800 0.033 0.000 2.189 213 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 213 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 213 G C 0.318 175.225 174.900 0.012 0.000 0.975 213 G CA 1.133 46.245 45.100 0.020 0.000 0.644 213 G HN 0.906 nan 8.290 nan 0.000 0.537 214 K N -0.619 119.787 120.400 0.011 0.000 2.211 214 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 214 K C -0.311 176.278 176.600 -0.019 0.000 1.002 214 K CA -0.901 55.383 56.287 -0.005 0.000 0.885 214 K CB 2.499 34.994 32.500 -0.008 0.000 1.136 214 K HN -0.012 nan 8.250 nan 0.000 0.448 215 V N 1.823 121.708 119.914 -0.049 0.000 2.350 215 V HA 0.352 4.472 4.120 -0.000 0.000 0.276 215 V C -0.381 175.620 176.094 -0.157 0.000 1.028 215 V CA -0.596 61.656 62.300 -0.080 0.000 0.860 215 V CB 0.940 32.712 31.823 -0.084 0.000 0.990 215 V HN 0.844 nan 8.190 nan 0.000 0.453 216 A N 5.296 128.034 122.820 -0.137 0.000 2.324 216 A HA 0.858 5.178 4.320 -0.000 0.000 0.330 216 A C -0.692 176.749 177.584 -0.239 0.000 1.165 216 A CA -0.527 51.391 52.037 -0.199 0.000 0.813 216 A CB 1.503 20.451 19.000 -0.086 0.000 1.197 216 A HN 0.614 nan 8.150 nan 0.000 0.484 217 V N 2.539 122.230 119.914 -0.372 0.000 2.448 217 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 217 V C -0.542 175.485 176.094 -0.112 0.000 1.025 217 V CA -0.454 61.693 62.300 -0.256 0.000 0.859 217 V CB 1.528 33.157 31.823 -0.323 0.000 0.988 217 V HN 0.618 nan 8.190 nan 0.000 0.431 218 V N 4.309 124.179 119.914 -0.072 0.000 2.376 218 V HA 0.613 4.732 4.120 -0.000 0.000 0.287 218 V C 0.453 176.539 176.094 -0.013 0.000 1.015 218 V CA -0.640 61.641 62.300 -0.031 0.000 0.834 218 V CB 1.682 33.473 31.823 -0.054 0.000 1.001 218 V HN 0.971 nan 8.190 nan 0.000 0.428 219 A N 4.204 127.034 122.820 0.016 0.000 2.347 219 A HA 0.751 5.071 4.320 -0.000 0.000 0.287 219 A C 0.778 178.375 177.584 0.023 0.000 1.199 219 A CA 0.600 52.646 52.037 0.014 0.000 0.851 219 A CB -0.272 18.739 19.000 0.017 0.000 1.118 219 A HN 2.025 nan 8.150 nan 0.000 0.525 220 G N 0.602 109.421 108.800 0.032 0.000 2.784 220 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 220 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 220 G C -0.786 174.178 174.900 0.106 0.000 1.156 220 G CA -0.135 44.996 45.100 0.052 0.000 0.757 220 G HN 1.658 nan 8.290 nan 0.000 0.642 221 Y N 2.427 122.694 120.300 -0.055 0.000 2.577 221 Y HA 0.539 5.089 4.550 -0.000 0.000 0.307 221 Y C 1.099 176.968 175.900 -0.050 0.000 0.940 221 Y CA 0.264 58.321 58.100 -0.072 0.000 1.132 221 Y CB 0.105 38.519 38.460 -0.077 0.000 1.184 221 Y HN 0.976 nan 8.280 nan 0.000 0.611 222 G N 0.003 108.723 108.800 -0.133 0.000 2.509 222 G HA2 0.054 4.013 3.960 -0.000 0.000 0.269 222 G HA3 0.054 4.013 3.960 -0.000 0.000 0.269 222 G C 0.551 175.304 174.900 -0.245 0.000 1.416 222 G CA -0.041 44.970 45.100 -0.149 0.000 1.052 222 G HN 0.263 nan 8.290 nan 0.000 0.542 223 D N -0.944 119.346 120.400 -0.182 0.000 2.116 223 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 223 D C 2.683 178.868 176.300 -0.192 0.000 0.998 223 D CA 1.275 55.150 54.000 -0.208 0.000 0.836 223 D CB -0.319 40.386 40.800 -0.158 0.000 0.951 223 D HN 0.058 nan 8.370 nan 0.000 0.449 224 V N 1.128 120.971 119.914 -0.118 0.000 2.427 224 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 224 V C 2.576 178.617 176.094 -0.089 0.000 1.051 224 V CA 1.922 64.181 62.300 -0.069 0.000 1.048 224 V CB -0.910 30.905 31.823 -0.013 0.000 0.666 224 V HN 0.230 nan 8.190 nan 0.000 0.456 225 G N -0.038 108.687 108.800 -0.125 0.000 2.433 225 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 225 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 225 G C 1.624 176.401 174.900 -0.205 0.000 1.186 225 G CA 0.883 45.916 45.100 -0.112 0.000 0.779 225 G HN 0.456 nan 8.290 nan 0.000 0.543 226 K N 0.215 120.316 120.400 -0.498 0.000 2.059 226 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 226 K C 2.710 179.206 176.600 -0.173 0.000 1.050 226 K CA 1.211 57.171 56.287 -0.545 0.000 0.927 226 K CB -0.501 31.609 32.500 -0.650 0.000 0.714 226 K HN 0.294 nan 8.250 nan 0.000 0.447 227 G N 0.999 109.713 108.800 -0.143 0.000 2.421 227 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 227 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 227 G C 1.676 176.576 174.900 -0.000 0.000 1.171 227 G CA 1.063 46.132 45.100 -0.051 0.000 0.775 227 G HN 0.336 nan 8.290 nan 0.000 0.543 228 C N 1.033 120.329 119.300 -0.007 0.000 2.432 228 C HA 0.142 4.602 4.460 -0.000 0.000 0.277 228 C C 3.547 178.552 174.990 0.025 0.000 1.249 228 C CA 0.859 59.891 59.018 0.023 0.000 1.725 228 C CB -1.081 26.670 27.740 0.018 0.000 2.028 228 C HN 0.572 nan 8.230 nan 0.000 0.477 229 A N -0.004 122.808 122.820 -0.014 0.000 1.865 229 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 229 A C 2.174 179.826 177.584 0.114 0.000 1.191 229 A CA 2.164 54.168 52.037 -0.055 0.000 0.623 229 A CB -0.949 17.866 19.000 -0.307 0.000 0.826 229 A HN 0.725 nan 8.150 nan 0.000 0.444 230 Q N -0.725 119.171 119.800 0.160 0.000 2.096 230 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 230 Q C 2.221 178.272 176.000 0.085 0.000 0.982 230 Q CA 1.731 57.646 55.803 0.186 0.000 0.850 230 Q CB -0.365 28.457 28.738 0.140 0.000 0.901 230 Q HN 0.627 nan 8.270 nan 0.000 0.422 231 A N 0.718 123.574 122.820 0.061 0.000 1.883 231 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 231 A C 2.050 179.684 177.584 0.085 0.000 1.186 231 A CA 1.405 53.465 52.037 0.038 0.000 0.624 231 A CB -0.802 18.251 19.000 0.088 0.000 0.822 231 A HN 0.444 nan 8.150 nan 0.000 0.444 232 L N -0.383 120.918 121.223 0.130 0.000 1.976 232 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 232 L C 2.905 179.867 176.870 0.153 0.000 1.071 232 L CA 2.089 57.029 54.840 0.167 0.000 0.746 232 L CB -0.587 41.539 42.059 0.110 0.000 0.890 232 L HN 0.592 nan 8.230 nan 0.000 0.432 233 R N 0.345 120.928 120.500 0.137 0.000 2.152 233 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 233 R C 2.159 178.479 176.300 0.034 0.000 1.117 233 R CA 1.234 57.398 56.100 0.107 0.000 0.981 233 R CB -1.229 29.148 30.300 0.129 0.000 0.870 233 R HN 0.285 nan 8.270 nan 0.000 0.451 234 G N 0.872 109.648 108.800 -0.040 0.000 2.507 234 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 234 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 234 G C 0.759 175.507 174.900 -0.254 0.000 1.119 234 G CA 0.697 45.675 45.100 -0.203 0.000 0.751 234 G HN 0.360 nan 8.290 nan 0.000 0.574 235 F N 0.416 120.383 119.950 0.029 0.000 2.765 235 F HA 0.384 4.910 4.527 -0.001 0.000 0.302 235 F C 1.890 177.699 175.800 0.016 0.000 1.111 235 F CA 0.037 58.050 58.000 0.020 0.000 1.359 235 F CB 0.489 39.502 39.000 0.021 0.000 1.097 235 F HN 0.278 nan 8.300 nan 0.000 0.577 236 G N 0.084 108.978 108.800 0.156 0.000 2.135 236 G HA2 0.033 3.993 3.960 -0.000 0.000 0.183 236 G HA3 0.033 3.993 3.960 -0.000 0.000 0.183 236 G C 0.084 175.034 174.900 0.083 0.000 1.004 236 G CA -0.263 44.897 45.100 0.100 0.000 0.677 236 G HN 0.580 nan 8.290 nan 0.000 0.512 237 A N -0.215 122.662 122.820 0.095 0.000 2.295 237 A HA 0.858 5.177 4.320 -0.000 0.000 0.318 237 A C 0.486 178.104 177.584 0.057 0.000 1.134 237 A CA -0.261 51.816 52.037 0.066 0.000 0.827 237 A CB 0.725 19.767 19.000 0.070 0.000 1.136 237 A HN 0.692 nan 8.150 nan 0.000 0.493 238 R N 2.166 122.685 120.500 0.032 0.000 2.296 238 R HA 0.431 4.770 4.340 -0.000 0.000 0.327 238 R C -1.276 175.049 176.300 0.041 0.000 1.137 238 R CA -0.232 55.889 56.100 0.034 0.000 1.020 238 R CB 0.037 30.343 30.300 0.010 0.000 1.110 238 R HN 0.471 nan 8.270 nan 0.000 0.499 239 V N 7.095 127.076 119.914 0.112 0.000 2.470 239 V HA 0.171 4.290 4.120 -0.000 0.000 0.276 239 V C 0.585 176.731 176.094 0.087 0.000 1.040 239 V CA -0.024 62.337 62.300 0.103 0.000 1.008 239 V CB 0.840 32.774 31.823 0.185 0.000 0.990 239 V HN 0.677 nan 8.190 nan 0.000 0.477 240 I N 6.205 126.762 120.570 -0.022 0.000 2.412 240 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 240 I C -0.275 175.792 176.117 -0.084 0.000 0.987 240 I CA -0.373 60.905 61.300 -0.037 0.000 1.180 240 I CB 1.781 39.748 38.000 -0.055 0.000 1.340 240 I HN 0.432 nan 8.210 nan 0.000 0.455 241 I N 4.429 124.944 120.570 -0.092 0.000 2.569 241 I HA 0.375 4.545 4.170 -0.000 0.000 0.296 241 I C -0.097 175.974 176.117 -0.077 0.000 1.028 241 I CA -0.453 60.776 61.300 -0.119 0.000 1.082 241 I CB 2.501 40.358 38.000 -0.239 0.000 1.264 241 I HN 0.563 nan 8.210 nan 0.000 0.429 242 T N 1.543 116.067 114.554 -0.051 0.000 2.856 242 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 242 T C -0.590 174.102 174.700 -0.014 0.000 1.008 242 T CA -0.678 61.402 62.100 -0.034 0.000 0.997 242 T CB 2.582 71.431 68.868 -0.031 0.000 0.992 242 T HN 0.445 nan 8.240 nan 0.000 0.454 243 E N 0.773 120.967 120.200 -0.009 0.000 2.407 243 E HA 0.347 4.697 4.350 -0.000 0.000 0.279 243 E C 0.285 176.889 176.600 0.007 0.000 1.012 243 E CA -0.628 55.778 56.400 0.010 0.000 0.800 243 E CB 2.161 31.872 29.700 0.019 0.000 1.276 243 E HN 0.845 nan 8.360 nan 0.000 0.452 244 I N -2.709 117.871 120.570 0.015 0.000 4.187 244 I HA 0.386 4.556 4.170 -0.000 0.000 0.326 244 I C 0.444 176.570 176.117 0.015 0.000 1.302 244 I CA -0.088 61.219 61.300 0.013 0.000 1.196 244 I CB 0.771 38.780 38.000 0.015 0.000 1.095 244 I HN 0.082 nan 8.210 nan 0.000 0.411 245 D N 2.693 123.106 120.400 0.022 0.000 2.274 245 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 245 D C -1.819 174.494 176.300 0.020 0.000 1.104 245 D CA -2.203 51.811 54.000 0.023 0.000 0.840 245 D CB 2.270 43.088 40.800 0.030 0.000 1.100 245 D HN -0.099 nan 8.370 nan 0.000 0.477 246 P HA -0.126 nan 4.420 nan 0.000 0.214 246 P C 1.671 178.979 177.300 0.014 0.000 1.163 246 P CA 1.089 64.195 63.100 0.009 0.000 0.889 246 P CB 0.328 32.031 31.700 0.005 0.000 0.790 247 I N -0.670 119.912 120.570 0.019 0.000 2.076 247 I HA -0.305 3.864 4.170 -0.000 0.000 0.237 247 I C 2.188 178.338 176.117 0.054 0.000 1.059 247 I CA 1.662 62.978 61.300 0.027 0.000 1.317 247 I CB -0.966 37.047 38.000 0.021 0.000 1.037 247 I HN -0.011 nan 8.210 nan 0.000 0.398 248 N N 1.083 119.828 118.700 0.076 0.000 2.094 248 N HA -0.219 4.520 4.740 -0.000 0.000 0.191 248 N C 1.901 177.482 175.510 0.119 0.000 1.023 248 N CA 1.854 54.999 53.050 0.158 0.000 0.857 248 N CB -0.318 38.259 38.487 0.149 0.000 1.013 248 N HN 0.432 nan 8.380 nan 0.000 0.426 249 A N 1.522 124.365 122.820 0.038 0.000 1.858 249 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 249 A C 2.282 179.839 177.584 -0.046 0.000 1.190 249 A CA 1.072 53.093 52.037 -0.026 0.000 0.617 249 A CB -0.831 18.160 19.000 -0.015 0.000 0.827 249 A HN 0.220 nan 8.150 nan 0.000 0.443 250 L N 0.110 121.326 121.223 -0.011 0.000 2.042 250 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 250 L C 2.571 179.435 176.870 -0.009 0.000 1.076 250 L CA 2.348 57.181 54.840 -0.011 0.000 0.749 250 L CB -0.828 41.232 42.059 0.002 0.000 0.893 250 L HN 0.543 nan 8.230 nan 0.000 0.432 251 Q N -0.630 119.187 119.800 0.029 0.000 2.030 251 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 251 Q C 2.261 178.254 176.000 -0.012 0.000 0.986 251 Q CA 1.845 57.696 55.803 0.080 0.000 0.843 251 Q CB -0.571 28.310 28.738 0.238 0.000 0.904 251 Q HN 0.675 nan 8.270 nan 0.000 0.420 252 A N 1.760 124.411 122.820 -0.283 0.000 1.859 252 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 252 A C 1.544 179.067 177.584 -0.103 0.000 1.209 252 A CA 1.392 53.125 52.037 -0.506 0.000 0.639 252 A CB -1.282 17.283 19.000 -0.726 0.000 0.835 252 A HN 0.461 nan 8.150 nan 0.000 0.450 256 G N 1.089 109.747 108.800 -0.236 0.000 2.176 256 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 256 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 256 G C -0.163 174.566 174.900 -0.286 0.000 0.986 256 G CA 0.190 45.127 45.100 -0.271 0.000 0.643 256 G HN 0.121 nan 8.290 nan 0.000 0.522 257 Y N 0.992 121.230 120.300 -0.104 0.000 2.310 257 Y HA 0.549 5.098 4.550 -0.000 0.000 0.326 257 Y C 0.809 176.642 175.900 -0.113 0.000 1.151 257 Y CA -0.751 57.282 58.100 -0.112 0.000 1.195 257 Y CB 0.896 39.258 38.460 -0.162 0.000 1.210 257 Y HN 0.228 nan 8.280 nan 0.000 0.483 258 E N 2.358 122.603 120.200 0.076 0.000 2.290 258 E HA 0.313 4.663 4.350 -0.000 0.000 0.277 258 E C -1.418 175.179 176.600 -0.005 0.000 1.035 258 E CA -0.302 56.106 56.400 0.014 0.000 0.873 258 E CB 0.635 30.337 29.700 0.004 0.000 1.029 258 E HN 0.460 nan 8.360 nan 0.000 0.419 259 V N 5.273 125.171 119.914 -0.028 0.000 2.370 259 V HA 0.367 4.487 4.120 -0.000 0.000 0.283 259 V C 0.109 176.181 176.094 -0.036 0.000 1.023 259 V CA -0.322 61.950 62.300 -0.048 0.000 0.857 259 V CB 1.433 33.218 31.823 -0.064 0.000 0.985 259 V HN 0.868 nan 8.190 nan 0.000 0.443 260 T N 1.653 116.184 114.554 -0.037 0.000 2.590 260 T HA 0.547 4.897 4.350 -0.000 0.000 0.282 260 T C 0.065 174.744 174.700 -0.034 0.000 0.989 260 T CA -0.359 61.723 62.100 -0.031 0.000 1.091 260 T CB 1.744 70.596 68.868 -0.027 0.000 1.460 260 T HN 0.710 nan 8.240 nan 0.000 0.499 264 E N 1.683 121.857 120.200 -0.044 0.000 2.021 264 E HA 0.093 4.443 4.350 -0.000 0.000 0.189 264 E C 2.071 178.666 176.600 -0.008 0.000 0.980 264 E CA 1.138 57.527 56.400 -0.018 0.000 0.803 264 E CB -0.191 29.499 29.700 -0.017 0.000 0.766 264 E HN 0.214 nan 8.360 nan 0.000 0.449 265 A N 1.646 124.457 122.820 -0.015 0.000 2.076 265 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 265 A C 2.571 180.237 177.584 0.137 0.000 1.160 265 A CA 1.588 53.639 52.037 0.024 0.000 0.653 265 A CB -1.153 17.848 19.000 0.003 0.000 0.801 265 A HN 0.519 nan 8.150 nan 0.000 0.455 266 C N -1.099 118.252 119.300 0.085 0.000 2.419 266 C HA -0.073 4.387 4.460 -0.000 0.000 0.283 266 C C 2.142 177.240 174.990 0.180 0.000 1.373 266 C CA 0.940 60.034 59.018 0.128 0.000 1.781 266 C CB -1.669 25.968 27.740 -0.171 0.000 1.886 266 C HN 0.676 nan 8.230 nan 0.000 0.520 267 Q N 0.622 120.487 119.800 0.108 0.000 2.403 267 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 267 Q C 1.535 177.593 176.000 0.096 0.000 0.932 267 Q CA 0.783 56.641 55.803 0.092 0.000 0.945 267 Q CB 0.034 28.803 28.738 0.052 0.000 1.045 267 Q HN 0.787 nan 8.270 nan 0.000 0.511 268 E N 0.425 120.686 120.200 0.101 0.000 2.367 268 E HA 0.097 4.447 4.350 -0.000 0.000 0.204 268 E C 0.696 177.291 176.600 -0.009 0.000 0.840 268 E CA -0.025 56.398 56.400 0.040 0.000 1.051 268 E CB 0.458 30.158 29.700 0.000 0.000 1.051 268 E HN 0.230 nan 8.360 nan 0.000 0.509 269 G N 1.225 109.973 108.800 -0.086 0.000 2.414 269 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.236 269 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.236 269 G C 0.321 175.080 174.900 -0.235 0.000 1.293 269 G CA -0.173 44.622 45.100 -0.508 0.000 0.869 269 G HN 0.090 nan 8.290 nan 0.000 0.556 270 N N 0.112 118.667 118.700 -0.241 0.000 2.273 270 N HA 0.143 4.883 4.740 -0.000 0.000 0.192 270 N C 0.251 175.740 175.510 -0.035 0.000 1.132 270 N CA 0.352 53.380 53.050 -0.036 0.000 0.887 270 N CB 0.997 39.469 38.487 -0.024 0.000 1.048 270 N HN 0.433 nan 8.380 nan 0.000 0.490 271 I N 0.459 120.879 120.570 -0.249 0.000 2.656 271 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 271 I C -1.537 174.359 176.117 -0.368 0.000 1.144 271 I CA -0.670 60.557 61.300 -0.123 0.000 1.038 271 I CB 1.998 39.960 38.000 -0.063 0.000 1.244 271 I HN -0.292 nan 8.210 nan 0.000 0.420 272 F N 4.929 124.896 119.950 0.029 0.000 2.529 272 F HA 0.645 5.172 4.527 -0.000 0.000 0.320 272 F C -0.345 175.466 175.800 0.019 0.000 1.118 272 F CA -0.935 57.071 58.000 0.010 0.000 0.915 272 F CB 2.122 41.120 39.000 -0.002 0.000 1.161 272 F HN -0.070 nan 8.300 nan 0.000 0.445 273 V N 1.669 121.672 119.914 0.148 0.000 2.482 273 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 273 V C -0.486 175.656 176.094 0.081 0.000 1.026 273 V CA -0.954 61.406 62.300 0.100 0.000 0.856 273 V CB 2.001 33.860 31.823 0.060 0.000 1.001 273 V HN 0.812 nan 8.190 nan 0.000 0.424 274 T N -0.067 114.533 114.554 0.077 0.000 2.744 274 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 274 T C 0.711 175.439 174.700 0.046 0.000 0.957 274 T CA 0.161 62.294 62.100 0.055 0.000 1.002 274 T CB 1.190 70.088 68.868 0.050 0.000 0.919 274 T HN 0.838 nan 8.240 nan 0.000 0.468 275 T N -0.330 114.245 114.554 0.034 0.000 3.084 275 T HA 0.232 4.581 4.350 -0.000 0.000 0.270 275 T C 0.798 175.511 174.700 0.022 0.000 1.008 275 T CA -0.346 61.770 62.100 0.027 0.000 0.900 275 T CB -0.145 68.730 68.868 0.012 0.000 1.084 275 T HN 0.570 nan 8.240 nan 0.000 0.538 276 T N 1.382 115.951 114.554 0.024 0.000 2.680 276 T HA 0.456 4.805 4.350 -0.000 0.000 0.314 276 T C 1.369 176.080 174.700 0.018 0.000 1.045 276 T CA 0.394 62.506 62.100 0.020 0.000 1.025 276 T CB 0.487 69.366 68.868 0.019 0.000 1.000 276 T HN 0.434 nan 8.240 nan 0.000 0.535 277 G N -0.840 107.964 108.800 0.007 0.000 3.519 277 G HA2 0.378 4.337 3.960 -0.000 0.000 0.269 277 G HA3 0.378 4.337 3.960 -0.000 0.000 0.269 277 G C 0.310 175.202 174.900 -0.013 0.000 1.028 277 G CA -0.080 45.015 45.100 -0.008 0.000 0.809 277 G HN 0.963 nan 8.290 nan 0.000 0.521 278 C N -0.278 119.025 119.300 0.005 0.000 3.108 278 C HA 0.838 5.298 4.460 -0.000 0.000 0.321 278 C C 0.670 175.673 174.990 0.021 0.000 1.357 278 C CA -1.844 57.179 59.018 0.008 0.000 1.562 278 C CB 0.943 28.681 27.740 -0.004 0.000 2.003 278 C HN 0.455 nan 8.230 nan 0.000 0.460 279 I N -0.018 120.564 120.570 0.020 0.000 2.779 279 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 279 I C -0.440 175.679 176.117 0.004 0.000 1.134 279 I CA 0.530 61.840 61.300 0.017 0.000 1.398 279 I CB 0.142 38.151 38.000 0.015 0.000 1.404 279 I HN 0.812 nan 8.210 nan 0.000 0.587 280 D N 3.568 123.964 120.400 -0.005 0.000 2.760 280 D HA -0.151 4.489 4.640 -0.000 0.000 0.244 280 D C 0.390 176.677 176.300 -0.021 0.000 1.123 280 D CA 0.462 54.446 54.000 -0.027 0.000 0.719 280 D CB -0.685 40.099 40.800 -0.028 0.000 1.045 280 D HN 0.503 nan 8.370 nan 0.000 0.426 281 I N -0.689 119.868 120.570 -0.022 0.000 2.729 281 I HA 0.115 4.285 4.170 -0.000 0.000 0.256 281 I C 1.368 177.484 176.117 -0.002 0.000 1.115 281 I CA 0.753 62.048 61.300 -0.008 0.000 1.446 281 I CB 0.073 38.067 38.000 -0.010 0.000 1.176 281 I HN 0.139 nan 8.210 nan 0.000 0.446 282 I N 3.370 123.886 120.570 -0.090 0.000 2.420 282 I HA 0.267 4.437 4.170 -0.000 0.000 0.282 282 I C -0.621 175.203 176.117 -0.488 0.000 1.019 282 I CA -0.280 60.894 61.300 -0.210 0.000 1.130 282 I CB 1.683 39.416 38.000 -0.445 0.000 1.262 282 I HN -0.115 nan 8.210 nan 0.000 0.454 283 L N 3.777 124.639 121.223 -0.601 0.000 2.341 283 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 283 L C 1.729 178.003 176.870 -0.993 0.000 1.022 283 L CA -0.298 54.101 54.840 -0.735 0.000 0.844 283 L CB 0.378 42.050 42.059 -0.646 0.000 1.436 283 L HN 0.593 nan 8.230 nan 0.000 0.483 284 G N -0.195 107.955 108.800 -1.084 0.000 2.440 284 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 284 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 284 G C 1.649 175.983 174.900 -0.942 0.000 1.154 284 G CA 0.724 44.751 45.100 -1.788 0.000 0.767 284 G HN 0.605 nan 8.290 nan 0.000 0.552 285 R N -0.461 119.638 120.500 -0.669 0.000 2.119 285 R HA -0.128 4.211 4.340 -0.000 0.000 0.246 285 R C 2.320 178.436 176.300 -0.307 0.000 1.146 285 R CA 1.887 57.735 56.100 -0.419 0.000 0.962 285 R CB -0.525 29.506 30.300 -0.448 0.000 0.863 285 R HN 0.643 nan 8.270 nan 0.000 0.442 286 H N -1.387 117.431 119.070 -0.420 0.000 2.307 286 H HA -0.044 4.512 4.556 -0.000 0.000 0.303 286 H C 1.847 176.939 175.328 -0.394 0.000 1.073 286 H CA 0.973 56.766 56.048 -0.425 0.000 1.338 286 H CB -0.101 29.319 29.762 -0.570 0.000 1.389 286 H HN 0.050 nan 8.280 nan 0.000 0.503 287 F N 1.878 121.617 119.950 -0.352 0.000 2.087 287 F HA -0.233 4.293 4.527 -0.000 0.000 0.299 287 F C 2.282 177.971 175.800 -0.185 0.000 1.100 287 F CA 1.482 59.282 58.000 -0.334 0.000 1.226 287 F CB -0.634 38.078 39.000 -0.481 0.000 0.983 287 F HN 0.269 nan 8.300 nan 0.000 0.479 288 E N -0.499 119.696 120.200 -0.007 0.000 2.204 288 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 288 E C 0.902 177.540 176.600 0.063 0.000 0.990 288 E CA 0.627 57.071 56.400 0.075 0.000 0.821 288 E CB -0.139 29.604 29.700 0.072 0.000 0.750 288 E HN 0.551 nan 8.360 nan 0.000 0.477 292 D N 1.442 121.897 120.400 0.091 0.000 2.525 292 D HA -0.046 4.594 4.640 -0.000 0.000 0.235 292 D C -0.080 176.275 176.300 0.091 0.000 1.137 292 D CA 1.500 55.551 54.000 0.084 0.000 0.868 292 D CB 0.300 41.139 40.800 0.064 0.000 1.180 292 D HN 0.548 nan 8.370 nan 0.000 0.465 293 D N 0.814 121.270 120.400 0.093 0.000 2.882 293 D HA -0.219 4.421 4.640 -0.000 0.000 0.229 293 D C -0.467 175.906 176.300 0.121 0.000 1.167 293 D CA 0.996 55.053 54.000 0.095 0.000 0.759 293 D CB -1.229 39.614 40.800 0.072 0.000 1.088 293 D HN 0.546 nan 8.370 nan 0.000 0.425 294 A N 0.283 123.201 122.820 0.164 0.000 2.511 294 A HA 0.354 4.673 4.320 -0.000 0.000 0.242 294 A C 0.771 178.496 177.584 0.235 0.000 1.069 294 A CA 0.227 52.410 52.037 0.245 0.000 0.763 294 A CB 0.400 19.635 19.000 0.391 0.000 1.001 294 A HN 0.327 nan 8.150 nan 0.000 0.498 295 I N 3.069 123.781 120.570 0.236 0.000 2.312 295 I HA 0.262 4.431 4.170 -0.000 0.000 0.290 295 I C -0.566 175.719 176.117 0.280 0.000 1.008 295 I CA -0.425 60.995 61.300 0.199 0.000 1.226 295 I CB 1.425 39.501 38.000 0.126 0.000 1.371 295 I HN 0.281 nan 8.210 nan 0.000 0.468 296 V N 6.385 126.443 119.914 0.239 0.000 2.435 296 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 296 V C -0.049 176.150 176.094 0.175 0.000 1.030 296 V CA -0.416 62.032 62.300 0.246 0.000 0.881 296 V CB 1.459 33.426 31.823 0.241 0.000 0.983 296 V HN 1.004 nan 8.190 nan 0.000 0.445 297 C N 2.914 122.312 119.300 0.163 0.000 3.288 297 C HA 0.866 5.326 4.460 -0.000 0.000 0.318 297 C C -0.901 174.155 174.990 0.110 0.000 1.356 297 C CA -0.970 58.120 59.018 0.120 0.000 1.359 297 C CB 1.287 29.086 27.740 0.099 0.000 1.688 297 C HN 0.868 nan 8.230 nan 0.000 0.467 298 N N -0.342 118.414 118.700 0.093 0.000 2.265 298 N HA 0.715 5.455 4.740 -0.000 0.000 0.300 298 N C -0.699 174.855 175.510 0.073 0.000 1.148 298 N CA -0.789 52.311 53.050 0.083 0.000 0.772 298 N CB 1.919 40.456 38.487 0.084 0.000 1.434 298 N HN 0.981 nan 8.380 nan 0.000 0.481 299 I N 0.277 120.887 120.570 0.066 0.000 4.390 299 I HA 0.450 4.620 4.170 -0.000 0.000 0.334 299 I C 0.474 176.628 176.117 0.061 0.000 1.379 299 I CA -0.339 60.997 61.300 0.060 0.000 1.197 299 I CB -0.003 38.033 38.000 0.059 0.000 1.396 299 I HN 0.640 nan 8.210 nan 0.000 0.511 300 G N -0.414 108.424 108.800 0.063 0.000 2.606 300 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.252 300 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.252 300 G C 0.454 175.402 174.900 0.081 0.000 1.206 300 G CA 0.107 45.245 45.100 0.065 0.000 0.861 300 G HN 0.404 nan 8.290 nan 0.000 0.561 301 H N 0.517 119.558 119.070 -0.048 0.000 2.267 301 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 301 H C 0.369 175.698 175.328 0.002 0.000 1.080 301 H CA 1.084 57.071 56.048 -0.102 0.000 1.278 301 H CB -0.180 29.378 29.762 -0.340 0.000 1.365 301 H HN 0.237 nan 8.280 nan 0.000 0.489 302 F N 1.114 120.993 119.950 -0.118 0.000 2.379 302 F HA 0.158 4.685 4.527 -0.000 0.000 0.332 302 F C 0.245 175.998 175.800 -0.079 0.000 1.096 302 F CA -1.401 56.495 58.000 -0.173 0.000 1.105 302 F CB 0.732 39.690 39.000 -0.070 0.000 1.189 302 F HN 0.291 nan 8.300 nan 0.000 0.515 303 D N -0.037 120.442 120.400 0.132 0.000 2.551 303 D HA 0.298 4.938 4.640 -0.000 0.000 0.223 303 D C 0.414 176.755 176.300 0.068 0.000 1.144 303 D CA -0.125 53.925 54.000 0.084 0.000 1.025 303 D CB 0.132 40.970 40.800 0.063 0.000 1.085 303 D HN 0.308 nan 8.370 nan 0.000 0.506 304 V N -2.066 117.899 119.914 0.085 0.000 3.382 304 V HA 0.226 4.346 4.120 -0.000 0.000 0.296 304 V C 1.100 177.225 176.094 0.052 0.000 1.529 304 V CA -0.140 62.195 62.300 0.060 0.000 1.048 304 V CB -0.170 31.691 31.823 0.062 0.000 0.878 304 V HN 0.216 nan 8.190 nan 0.000 0.442 305 E N 1.432 121.665 120.200 0.056 0.000 2.318 305 E HA 0.339 4.689 4.350 -0.000 0.000 0.193 305 E C 0.232 176.842 176.600 0.016 0.000 0.998 305 E CA 0.606 57.027 56.400 0.035 0.000 0.859 305 E CB 0.462 30.186 29.700 0.041 0.000 0.812 305 E HN 0.625 nan 8.360 nan 0.000 0.492 306 I N 1.894 122.489 120.570 0.041 0.000 2.362 306 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 306 I C -0.377 175.799 176.117 0.100 0.000 0.994 306 I CA -0.780 60.549 61.300 0.048 0.000 1.158 306 I CB 1.451 39.520 38.000 0.115 0.000 1.315 306 I HN -0.191 nan 8.210 nan 0.000 0.451 307 D N 6.346 126.800 120.400 0.090 0.000 2.597 307 D HA 0.057 4.696 4.640 -0.000 0.000 0.228 307 D C 1.106 177.589 176.300 0.304 0.000 1.120 307 D CA 0.117 54.216 54.000 0.166 0.000 1.083 307 D CB 0.525 41.394 40.800 0.115 0.000 1.116 307 D HN 0.302 nan 8.370 nan 0.000 0.487 308 V N 3.160 123.198 119.914 0.207 0.000 2.282 308 V HA -0.311 3.808 4.120 -0.000 0.000 0.249 308 V C 2.429 178.598 176.094 0.126 0.000 1.057 308 V CA 1.706 64.088 62.300 0.136 0.000 1.032 308 V CB -0.404 31.484 31.823 0.109 0.000 0.645 308 V HN 0.513 nan 8.190 nan 0.000 0.447 309 K N -1.276 119.209 120.400 0.141 0.000 2.127 309 K HA -0.305 4.015 4.320 -0.000 0.000 0.208 309 K C 1.916 178.599 176.600 0.139 0.000 1.047 309 K CA 2.306 58.664 56.287 0.119 0.000 0.927 309 K CB -0.405 32.156 32.500 0.101 0.000 0.716 309 K HN 0.679 nan 8.250 nan 0.000 0.450 310 W N 1.647 122.963 121.300 0.027 0.000 2.374 310 W HA -0.150 4.510 4.660 -0.001 0.000 0.288 310 W C 1.416 177.902 176.519 -0.054 0.000 1.218 310 W CA 1.107 58.466 57.345 0.024 0.000 1.245 310 W CB 0.007 29.527 29.460 0.099 0.000 1.126 310 W HN -0.041 nan 8.180 nan 0.000 0.545 311 L N 0.425 121.735 121.223 0.145 0.000 2.044 311 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 311 L C 2.342 179.182 176.870 -0.050 0.000 1.075 311 L CA 1.218 55.942 54.840 -0.193 0.000 0.747 311 L CB -1.083 40.468 42.059 -0.846 0.000 0.903 311 L HN -0.013 nan 8.230 nan 0.000 0.435 312 N N 0.359 119.102 118.700 0.073 0.000 2.166 312 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 312 N C 1.517 177.014 175.510 -0.022 0.000 1.019 312 N CA 1.313 54.442 53.050 0.131 0.000 0.856 312 N CB -0.134 38.418 38.487 0.108 0.000 0.993 312 N HN 0.475 nan 8.380 nan 0.000 0.426 313 E N -0.041 120.086 120.200 -0.122 0.000 2.478 313 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 313 E C 0.353 176.733 176.600 -0.367 0.000 1.045 313 E CA 0.197 56.473 56.400 -0.206 0.000 0.868 313 E CB 0.201 29.791 29.700 -0.183 0.000 0.885 313 E HN 0.350 nan 8.360 nan 0.000 0.505 314 N N -0.217 118.161 118.700 -0.536 0.000 2.118 314 N HA 0.116 4.856 4.740 -0.000 0.000 0.226 314 N C -0.458 174.814 175.510 -0.397 0.000 1.305 314 N CA 0.027 52.680 53.050 -0.661 0.000 0.890 314 N CB 1.370 38.960 38.487 -1.495 0.000 1.118 314 N HN -0.072 nan 8.380 nan 0.000 0.511 315 A N 0.693 123.389 122.820 -0.208 0.000 2.331 315 A HA 0.402 4.721 4.320 -0.000 0.000 0.283 315 A C 1.399 178.961 177.584 -0.036 0.000 1.142 315 A CA -0.320 51.697 52.037 -0.032 0.000 0.812 315 A CB 0.837 19.964 19.000 0.211 0.000 1.074 315 A HN -0.051 nan 8.150 nan 0.000 0.497 316 V N 1.694 121.597 119.914 -0.019 0.000 2.970 316 V HA -0.016 4.103 4.120 -0.000 0.000 0.260 316 V C 0.798 176.874 176.094 -0.030 0.000 1.100 316 V CA 1.684 63.969 62.300 -0.025 0.000 1.122 316 V CB -1.200 30.617 31.823 -0.011 0.000 0.721 316 V HN 0.886 nan 8.190 nan 0.000 0.483 317 E N -0.932 119.250 120.200 -0.030 0.000 2.430 317 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 317 E C -0.732 175.773 176.600 -0.158 0.000 1.003 317 E CA -0.776 55.580 56.400 -0.072 0.000 0.801 317 E CB 2.487 32.153 29.700 -0.058 0.000 1.313 317 E HN 0.020 nan 8.360 nan 0.000 0.459 318 K N 1.784 122.040 120.400 -0.240 0.000 2.896 318 K HA 0.202 4.522 4.320 -0.000 0.000 0.228 318 K C -1.222 175.192 176.600 -0.309 0.000 1.151 318 K CA -0.263 55.739 56.287 -0.475 0.000 1.035 318 K CB 0.868 33.053 32.500 -0.525 0.000 1.263 318 K HN 0.380 nan 8.250 nan 0.000 0.574 319 V N 0.693 120.468 119.914 -0.232 0.000 2.498 319 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 319 V C 0.054 176.066 176.094 -0.138 0.000 1.048 319 V CA -0.764 61.451 62.300 -0.142 0.000 0.967 319 V CB 1.270 33.041 31.823 -0.086 0.000 0.988 319 V HN 0.630 nan 8.190 nan 0.000 0.473 320 N N 3.537 122.176 118.700 -0.101 0.000 2.462 320 N HA 0.240 4.980 4.740 -0.000 0.000 0.242 320 N C 0.506 175.989 175.510 -0.044 0.000 1.010 320 N CA -0.425 52.580 53.050 -0.074 0.000 0.939 320 N CB 1.458 39.908 38.487 -0.060 0.000 1.127 320 N HN 0.679 nan 8.380 nan 0.000 0.509 321 I N 3.597 124.147 120.570 -0.034 0.000 2.252 321 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 321 I C 0.844 176.953 176.117 -0.015 0.000 1.102 321 I CA 1.514 62.802 61.300 -0.019 0.000 1.385 321 I CB -0.277 37.718 38.000 -0.009 0.000 1.064 321 I HN 0.690 nan 8.210 nan 0.000 0.414 322 K N -2.115 118.276 120.400 -0.016 0.000 2.672 322 K HA 0.416 4.736 4.320 -0.000 0.000 0.295 322 K C -3.004 173.584 176.600 -0.020 0.000 1.042 322 K CA -1.717 54.563 56.287 -0.012 0.000 0.869 322 K CB 0.455 32.951 32.500 -0.007 0.000 1.541 322 K HN -0.424 nan 8.250 nan 0.000 0.396 323 P HA 0.006 nan 4.420 nan 0.000 0.262 323 P C -0.918 176.329 177.300 -0.088 0.000 1.182 323 P CA 0.712 63.792 63.100 -0.034 0.000 0.761 323 P CB 0.376 32.074 31.700 -0.004 0.000 0.795 324 Q N -0.430 119.277 119.800 -0.156 0.000 2.489 324 Q HA -0.130 4.209 4.340 -0.000 0.000 0.259 324 Q C -0.848 175.087 176.000 -0.109 0.000 0.934 324 Q CA 0.964 56.625 55.803 -0.236 0.000 1.131 324 Q CB -2.158 26.386 28.738 -0.323 0.000 1.472 324 Q HN 0.264 nan 8.270 nan 0.000 0.560 325 V N 0.740 120.621 119.914 -0.054 0.000 2.509 325 V HA 0.447 4.567 4.120 -0.000 0.000 0.289 325 V C -0.616 175.478 176.094 0.001 0.000 1.026 325 V CA -0.765 61.529 62.300 -0.010 0.000 0.872 325 V CB 2.124 33.943 31.823 -0.007 0.000 1.017 325 V HN 0.182 nan 8.190 nan 0.000 0.436 326 D N 2.981 123.406 120.400 0.041 0.000 2.505 326 D HA 0.564 5.203 4.640 -0.000 0.000 0.249 326 D C -0.325 176.010 176.300 0.060 0.000 1.082 326 D CA -0.620 53.378 54.000 -0.003 0.000 0.839 326 D CB 2.043 42.818 40.800 -0.042 0.000 1.317 326 D HN 0.380 nan 8.370 nan 0.000 0.497 327 R N 2.615 123.094 120.500 -0.034 0.000 2.246 327 R HA 0.314 4.654 4.340 -0.000 0.000 0.332 327 R C -1.107 175.179 176.300 -0.023 0.000 0.974 327 R CA -0.562 55.566 56.100 0.047 0.000 0.837 327 R CB 0.309 30.622 30.300 0.022 0.000 1.145 327 R HN 0.419 nan 8.270 nan 0.000 0.467 328 Y N 2.102 122.384 120.300 -0.030 0.000 2.354 328 Y HA 0.360 4.910 4.550 -0.000 0.000 0.322 328 Y C 0.502 176.389 175.900 -0.023 0.000 1.253 328 Y CA -0.670 57.405 58.100 -0.041 0.000 1.272 328 Y CB 0.964 39.378 38.460 -0.077 0.000 1.255 328 Y HN 0.329 nan 8.280 nan 0.000 0.500 329 R N 2.902 123.478 120.500 0.128 0.000 2.467 329 R HA 0.444 4.783 4.340 -0.000 0.000 0.299 329 R C -1.366 174.981 176.300 0.079 0.000 1.120 329 R CA -0.339 55.809 56.100 0.081 0.000 0.940 329 R CB 0.384 30.706 30.300 0.036 0.000 1.161 329 R HN 0.758 nan 8.270 nan 0.000 0.506 330 L N 3.276 124.556 121.223 0.094 0.000 2.475 330 L HA 0.162 4.502 4.340 -0.000 0.000 0.250 330 L C 1.608 178.516 176.870 0.062 0.000 1.224 330 L CA -0.124 54.770 54.840 0.090 0.000 0.821 330 L CB 0.493 42.644 42.059 0.154 0.000 1.141 330 L HN 0.572 nan 8.230 nan 0.000 0.494 331 K N 0.675 121.108 120.400 0.055 0.000 2.147 331 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 331 K C 1.444 178.074 176.600 0.051 0.000 1.049 331 K CA 1.611 57.921 56.287 0.039 0.000 0.936 331 K CB -0.337 32.181 32.500 0.030 0.000 0.722 331 K HN 0.639 nan 8.250 nan 0.000 0.446 332 N N -0.083 118.661 118.700 0.073 0.000 2.609 332 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 332 N C 1.119 176.662 175.510 0.055 0.000 1.157 332 N CA 1.188 54.278 53.050 0.066 0.000 0.918 332 N CB 0.203 38.737 38.487 0.080 0.000 0.978 332 N HN 0.265 nan 8.380 nan 0.000 0.448 333 G N -0.701 108.131 108.800 0.053 0.000 2.284 333 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.230 333 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.230 333 G C 0.234 175.165 174.900 0.052 0.000 1.021 333 G CA 0.038 45.165 45.100 0.045 0.000 0.619 333 G HN 0.450 nan 8.290 nan 0.000 0.510 334 R N 0.579 121.118 120.500 0.064 0.000 2.679 334 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 334 R C 0.574 176.922 176.300 0.079 0.000 1.076 334 R CA -0.034 56.108 56.100 0.070 0.000 1.160 334 R CB 0.449 30.796 30.300 0.079 0.000 1.054 334 R HN 0.340 nan 8.270 nan 0.000 0.507 335 R N 0.683 121.231 120.500 0.080 0.000 2.828 335 R HA 0.586 4.926 4.340 -0.000 0.000 0.264 335 R C -0.446 175.914 176.300 0.101 0.000 1.022 335 R CA -0.642 55.512 56.100 0.090 0.000 1.021 335 R CB 1.366 31.711 30.300 0.075 0.000 1.163 335 R HN 0.442 nan 8.270 nan 0.000 0.494 336 I N 2.073 122.712 120.570 0.116 0.000 2.571 336 I HA 0.328 4.497 4.170 -0.000 0.000 0.289 336 I C -0.842 175.360 176.117 0.142 0.000 1.115 336 I CA -0.569 60.790 61.300 0.099 0.000 1.045 336 I CB 2.239 40.234 38.000 -0.007 0.000 1.238 336 I HN 0.394 nan 8.210 nan 0.000 0.424 337 I N 6.537 127.185 120.570 0.130 0.000 2.312 337 I HA 0.295 4.464 4.170 -0.000 0.000 0.290 337 I C -0.622 175.573 176.117 0.131 0.000 1.008 337 I CA -0.512 60.871 61.300 0.137 0.000 1.226 337 I CB 1.298 39.361 38.000 0.105 0.000 1.371 337 I HN 0.264 nan 8.210 nan 0.000 0.468 338 L N 8.167 129.484 121.223 0.157 0.000 2.307 338 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 338 L C -0.843 176.093 176.870 0.110 0.000 1.023 338 L CA -0.515 54.397 54.840 0.121 0.000 0.810 338 L CB 1.571 43.685 42.059 0.092 0.000 1.231 338 L HN 0.527 nan 8.230 nan 0.000 0.423 339 L N 5.160 126.432 121.223 0.083 0.000 2.325 339 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 339 L C 1.275 178.153 176.870 0.014 0.000 1.023 339 L CA -0.645 54.219 54.840 0.040 0.000 0.811 339 L CB 1.474 43.558 42.059 0.041 0.000 1.249 339 L HN 0.839 nan 8.230 nan 0.000 0.431 340 A N 1.946 124.718 122.820 -0.079 0.000 2.774 340 A HA -0.267 4.053 4.320 -0.000 0.000 0.290 340 A C 0.866 178.452 177.584 0.004 0.000 1.484 340 A CA 1.408 53.329 52.037 -0.195 0.000 0.863 340 A CB -1.889 17.046 19.000 -0.108 0.000 0.989 340 A HN 1.001 nan 8.150 nan 0.000 0.554 341 E N -3.881 116.357 120.200 0.063 0.000 2.440 341 E HA -0.240 4.110 4.350 -0.000 0.000 0.246 341 E C 1.267 177.965 176.600 0.164 0.000 1.165 341 E CA 1.116 57.610 56.400 0.158 0.000 0.726 341 E CB -2.087 27.761 29.700 0.246 0.000 1.271 341 E HN 2.478 nan 8.360 nan 0.000 0.397 342 G N -0.039 108.841 108.800 0.133 0.000 2.199 342 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 342 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 342 G C 0.292 175.267 174.900 0.126 0.000 0.982 342 G CA 0.401 45.576 45.100 0.125 0.000 0.632 342 G HN 0.283 nan 8.290 nan 0.000 0.529 343 R N 0.866 121.466 120.500 0.166 0.000 2.441 343 R HA 0.518 4.857 4.340 -0.000 0.000 0.284 343 R C 1.524 177.905 176.300 0.134 0.000 1.070 343 R CA -0.371 55.833 56.100 0.173 0.000 1.047 343 R CB 0.669 31.159 30.300 0.317 0.000 1.016 343 R HN 0.633 nan 8.270 nan 0.000 0.477 344 L N 1.081 122.364 121.223 0.099 0.000 2.908 344 L HA -0.143 4.197 4.340 -0.000 0.000 0.288 344 L C 1.196 178.099 176.870 0.055 0.000 1.067 344 L CA -0.088 54.793 54.840 0.068 0.000 1.021 344 L CB -0.149 41.940 42.059 0.050 0.000 1.453 344 L HN 0.553 nan 8.230 nan 0.000 0.448 345 V N 5.274 125.219 119.914 0.051 0.000 2.332 345 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 345 V C 2.448 178.557 176.094 0.026 0.000 1.055 345 V CA 2.520 64.843 62.300 0.039 0.000 1.038 345 V CB -0.682 31.170 31.823 0.048 0.000 0.651 345 V HN 1.161 nan 8.190 nan 0.000 0.450 346 N N -0.215 118.497 118.700 0.021 0.000 2.104 346 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 346 N C 1.892 177.395 175.510 -0.013 0.000 1.024 346 N CA 1.962 55.022 53.050 0.016 0.000 0.853 346 N CB -0.447 38.052 38.487 0.021 0.000 1.008 346 N HN 0.502 nan 8.380 nan 0.000 0.424 347 L N 0.018 121.205 121.223 -0.059 0.000 2.127 347 L HA 0.158 4.498 4.340 -0.000 0.000 0.203 347 L C 2.843 179.723 176.870 0.018 0.000 1.080 347 L CA 0.945 55.742 54.840 -0.071 0.000 0.768 347 L CB -0.572 41.350 42.059 -0.228 0.000 0.924 347 L HN 0.368 nan 8.230 nan 0.000 0.444 348 G N -0.938 107.887 108.800 0.042 0.000 2.402 348 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 348 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 348 G C 1.292 176.187 174.900 -0.009 0.000 1.162 348 G CA 1.018 46.153 45.100 0.059 0.000 0.777 348 G HN 0.449 nan 8.290 nan 0.000 0.539 349 C N 0.118 119.415 119.300 -0.004 0.000 3.038 349 C HA 0.784 5.244 4.460 -0.000 0.000 0.279 349 C C 1.195 176.199 174.990 0.023 0.000 1.276 349 C CA -0.275 58.739 59.018 -0.005 0.000 1.697 349 C CB -1.124 26.611 27.740 -0.008 0.000 2.032 349 C HN 0.617 nan 8.230 nan 0.000 0.636 353 H N 0.920 119.998 119.070 0.013 0.000 2.690 353 H HA 0.336 4.892 4.556 -0.000 0.000 0.365 353 H C -1.891 173.463 175.328 0.043 0.000 1.142 353 H CA -1.088 54.976 56.048 0.027 0.000 1.417 353 H CB 0.823 30.585 29.762 0.000 0.000 1.446 353 H HN 0.129 nan 8.280 nan 0.000 0.599 354 P HA -0.015 nan 4.420 nan 0.000 0.272 354 P C 0.339 177.728 177.300 0.149 0.000 1.223 354 P CA -0.031 63.158 63.100 0.149 0.000 0.784 354 P CB 0.834 32.617 31.700 0.137 0.000 0.923 355 S N 0.775 116.562 115.700 0.145 0.000 2.365 355 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 355 S C 1.531 176.224 174.600 0.156 0.000 1.039 355 S CA 1.325 59.609 58.200 0.139 0.000 1.033 355 S CB -1.051 62.233 63.200 0.140 0.000 0.887 355 S HN 0.513 nan 8.310 nan 0.000 0.447 356 F N 2.321 122.307 119.950 0.059 0.000 2.025 356 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 356 F C 1.554 177.368 175.800 0.024 0.000 1.132 356 F CA 1.205 59.244 58.000 0.066 0.000 1.191 356 F CB -0.779 38.256 39.000 0.058 0.000 0.963 356 F HN 0.046 nan 8.300 nan 0.000 0.481 360 N N 2.122 120.598 118.700 -0.374 0.000 2.028 360 N HA 0.044 4.783 4.740 -0.000 0.000 0.194 360 N C 1.737 177.130 175.510 -0.194 0.000 1.050 360 N CA 2.171 54.974 53.050 -0.411 0.000 0.848 360 N CB -0.472 37.676 38.487 -0.565 0.000 1.038 360 N HN 0.360 nan 8.380 nan 0.000 0.423 361 S N 0.318 115.888 115.700 -0.216 0.000 2.389 361 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 361 S C 1.729 176.335 174.600 0.009 0.000 1.048 361 S CA 1.293 59.400 58.200 -0.155 0.000 1.117 361 S CB -0.630 62.388 63.200 -0.304 0.000 1.020 361 S HN 0.249 nan 8.310 nan 0.000 0.430 362 F N 1.932 121.884 119.950 0.003 0.000 2.202 362 F HA -0.089 4.438 4.527 -0.001 0.000 0.301 362 F C 2.775 178.577 175.800 0.003 0.000 1.082 362 F CA 0.774 58.781 58.000 0.011 0.000 1.313 362 F CB -1.878 37.127 39.000 0.010 0.000 1.024 362 F HN 0.177 nan 8.300 nan 0.000 0.495 363 T N -0.090 114.571 114.554 0.178 0.000 2.746 363 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 363 T C 1.929 176.676 174.700 0.077 0.000 1.039 363 T CA 1.364 63.531 62.100 0.112 0.000 1.142 363 T CB -0.302 68.633 68.868 0.112 0.000 0.866 363 T HN 0.255 nan 8.240 nan 0.000 0.444 364 N N 0.856 119.594 118.700 0.064 0.000 2.120 364 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 364 N C 2.075 177.623 175.510 0.063 0.000 1.024 364 N CA 1.097 54.178 53.050 0.051 0.000 0.852 364 N CB -0.271 38.238 38.487 0.038 0.000 1.003 364 N HN 0.310 nan 8.380 nan 0.000 0.424 365 Q N 1.305 121.171 119.800 0.109 0.000 2.061 365 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 365 Q C 0.707 176.733 176.000 0.043 0.000 0.984 365 Q CA 0.754 56.622 55.803 0.108 0.000 0.846 365 Q CB -0.280 28.591 28.738 0.223 0.000 0.902 365 Q HN 0.056 nan 8.270 nan 0.000 0.421 369 Q N 0.706 120.470 119.800 -0.061 0.000 2.077 369 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 369 Q C 2.060 178.052 176.000 -0.013 0.000 0.989 369 Q CA 2.094 57.866 55.803 -0.051 0.000 0.853 369 Q CB -0.380 28.320 28.738 -0.063 0.000 0.907 369 Q HN 0.814 nan 8.270 nan 0.000 0.418 370 I N 0.951 121.498 120.570 -0.038 0.000 2.208 370 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 370 I C 2.326 178.498 176.117 0.092 0.000 1.097 370 I CA 1.009 62.315 61.300 0.009 0.000 1.363 370 I CB -0.313 37.615 38.000 -0.119 0.000 1.051 370 I HN 0.164 nan 8.210 nan 0.000 0.413 371 E N 0.767 120.972 120.200 0.008 0.000 2.012 371 E HA -0.187 4.162 4.350 -0.000 0.000 0.197 371 E C 2.322 178.866 176.600 -0.094 0.000 1.007 371 E CA 1.230 57.623 56.400 -0.012 0.000 0.816 371 E CB -0.409 29.195 29.700 -0.159 0.000 0.762 371 E HN 0.307 nan 8.360 nan 0.000 0.451 372 L N 0.073 121.127 121.223 -0.280 0.000 2.042 372 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 372 L C 2.334 179.198 176.870 -0.010 0.000 1.076 372 L CA 1.494 56.186 54.840 -0.246 0.000 0.749 372 L CB -1.399 40.538 42.059 -0.204 0.000 0.893 372 L HN 0.429 nan 8.230 nan 0.000 0.432 373 W N 0.654 121.887 121.300 -0.110 0.000 2.453 373 W HA -0.137 4.523 4.660 -0.000 0.000 0.289 373 W C 1.782 178.257 176.519 -0.072 0.000 1.215 373 W CA 1.516 58.809 57.345 -0.086 0.000 1.297 373 W CB 0.120 29.525 29.460 -0.092 0.000 1.113 373 W HN 0.130 nan 8.180 nan 0.000 0.551 374 T N -0.729 113.801 114.554 -0.041 0.000 3.051 374 T HA -0.032 4.318 4.350 -0.000 0.000 0.255 374 T C -0.592 173.809 174.700 -0.498 0.000 1.085 374 T CA 0.827 62.773 62.100 -0.258 0.000 1.109 374 T CB -0.094 68.725 68.868 -0.081 0.000 0.921 374 T HN 0.052 nan 8.240 nan 0.000 0.488 375 H N -0.150 118.890 119.070 -0.050 0.000 2.439 375 H HA 0.310 4.866 4.556 -0.000 0.000 0.230 375 H C -2.188 173.172 175.328 0.054 0.000 1.420 375 H CA -1.817 54.238 56.048 0.012 0.000 1.305 375 H CB 0.660 30.482 29.762 0.100 0.000 1.667 375 H HN 0.091 nan 8.280 nan 0.000 0.515 376 P HA -0.152 nan 4.420 nan 0.000 0.215 376 P C 0.742 178.088 177.300 0.077 0.000 1.157 376 P CA 1.279 64.390 63.100 0.018 0.000 0.868 376 P CB 0.356 31.996 31.700 -0.101 0.000 0.788 377 D N -1.209 119.208 120.400 0.028 0.000 2.411 377 D HA -0.141 4.498 4.640 -0.000 0.000 0.226 377 D C 1.515 177.825 176.300 0.017 0.000 0.988 377 D CA 0.970 54.979 54.000 0.015 0.000 0.938 377 D CB -0.420 40.375 40.800 -0.009 0.000 0.883 377 D HN 0.242 nan 8.370 nan 0.000 0.525 378 K N -0.463 119.973 120.400 0.061 0.000 2.358 378 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 378 K C -0.655 175.695 176.600 -0.417 0.000 1.025 378 K CA 0.005 56.219 56.287 -0.121 0.000 1.104 378 K CB 0.424 32.872 32.500 -0.087 0.000 0.855 378 K HN 0.042 nan 8.250 nan 0.000 0.531 379 Y N 0.827 121.031 120.300 -0.159 0.000 2.488 379 Y HA 0.347 4.897 4.550 -0.000 0.000 0.330 379 Y C -2.524 173.335 175.900 -0.070 0.000 1.013 379 Y CA -2.942 54.974 58.100 -0.307 0.000 1.304 379 Y CB 1.194 39.428 38.460 -0.376 0.000 1.098 379 Y HN 0.020 nan 8.280 nan 0.000 0.498 380 P HA 0.051 nan 4.420 nan 0.000 0.273 380 P C -0.347 177.089 177.300 0.226 0.000 1.250 380 P CA -0.398 62.799 63.100 0.161 0.000 0.793 380 P CB 0.771 32.555 31.700 0.140 0.000 1.011 381 V N 1.076 121.066 119.914 0.128 0.000 2.540 381 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 381 V C 1.044 177.181 176.094 0.071 0.000 1.024 381 V CA 1.681 64.042 62.300 0.101 0.000 1.105 381 V CB -0.678 31.180 31.823 0.059 0.000 0.938 381 V HN 1.002 nan 8.190 nan 0.000 0.482 382 G N 3.406 112.227 108.800 0.035 0.000 2.369 382 G HA2 0.275 4.234 3.960 -0.000 0.000 0.293 382 G HA3 0.275 4.234 3.960 -0.000 0.000 0.293 382 G C -1.460 173.285 174.900 -0.258 0.000 1.301 382 G CA -0.099 44.918 45.100 -0.138 0.000 0.913 382 G HN 1.020 nan 8.290 nan 0.000 0.540 383 V N 0.899 120.544 119.914 -0.448 0.000 2.417 383 V HA 0.841 4.961 4.120 -0.000 0.000 0.291 383 V C -0.317 175.410 176.094 -0.613 0.000 1.024 383 V CA -0.430 61.595 62.300 -0.459 0.000 0.861 383 V CB 0.748 32.193 31.823 -0.631 0.000 0.985 383 V HN 0.962 nan 8.190 nan 0.000 0.436 384 H N 5.484 124.424 119.070 -0.216 0.000 2.812 384 H HA 0.739 5.295 4.556 -0.000 0.000 0.355 384 H C -1.206 173.935 175.328 -0.312 0.000 1.207 384 H CA -0.675 55.242 56.048 -0.219 0.000 1.217 384 H CB 1.271 31.083 29.762 0.083 0.000 1.874 384 H HN 0.579 nan 8.280 nan 0.000 0.581 385 F N 0.037 120.149 119.950 0.271 0.000 2.507 385 F HA 0.342 4.869 4.527 -0.000 0.000 0.327 385 F C -0.189 175.718 175.800 0.180 0.000 1.068 385 F CA -1.068 57.043 58.000 0.185 0.000 0.965 385 F CB 0.721 39.808 39.000 0.146 0.000 1.192 385 F HN 0.146 nan 8.300 nan 0.000 0.476 386 L N 2.619 124.042 121.223 0.334 0.000 2.476 386 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 386 L C -2.085 174.903 176.870 0.196 0.000 1.224 386 L CA -1.811 53.162 54.840 0.222 0.000 0.821 386 L CB -0.511 41.636 42.059 0.147 0.000 1.101 386 L HN 0.365 nan 8.230 nan 0.000 0.488 387 P HA 0.098 nan 4.420 nan 0.000 0.271 387 P C 0.132 177.475 177.300 0.073 0.000 1.216 387 P CA -0.327 62.826 63.100 0.089 0.000 0.776 387 P CB 0.497 32.226 31.700 0.049 0.000 0.881 388 K N 3.454 123.891 120.400 0.063 0.000 2.113 388 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 388 K C 1.728 178.354 176.600 0.044 0.000 1.047 388 K CA 1.703 58.027 56.287 0.062 0.000 0.928 388 K CB -0.073 32.467 32.500 0.067 0.000 0.716 388 K HN 0.217 nan 8.250 nan 0.000 0.446 389 K N 0.537 120.945 120.400 0.014 0.000 2.147 389 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 389 K C 1.985 178.599 176.600 0.023 0.000 1.049 389 K CA 1.097 57.381 56.287 -0.005 0.000 0.936 389 K CB 0.018 32.497 32.500 -0.035 0.000 0.722 389 K HN 0.180 nan 8.250 nan 0.000 0.446 390 L N 0.469 121.712 121.223 0.033 0.000 2.109 390 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 390 L C 2.238 179.132 176.870 0.039 0.000 1.086 390 L CA 0.973 55.838 54.840 0.042 0.000 0.760 390 L CB -0.478 41.610 42.059 0.048 0.000 0.910 390 L HN 0.300 nan 8.230 nan 0.000 0.437 391 D N 0.527 120.949 120.400 0.037 0.000 2.117 391 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 391 D C 2.007 178.307 176.300 0.000 0.000 0.987 391 D CA 1.330 55.337 54.000 0.012 0.000 0.829 391 D CB 0.163 40.972 40.800 0.015 0.000 0.961 391 D HN 0.354 nan 8.370 nan 0.000 0.460 392 E N 0.284 120.511 120.200 0.046 0.000 2.110 392 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 392 E C 2.173 178.816 176.600 0.072 0.000 0.988 392 E CA 0.913 57.365 56.400 0.087 0.000 0.804 392 E CB -0.130 29.674 29.700 0.174 0.000 0.745 392 E HN 0.272 nan 8.360 nan 0.000 0.458 393 A N 1.453 124.311 122.820 0.063 0.000 1.873 393 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 393 A C 2.596 180.213 177.584 0.055 0.000 1.193 393 A CA 1.639 53.713 52.037 0.062 0.000 0.629 393 A CB -1.010 18.024 19.000 0.057 0.000 0.826 393 A HN 0.124 nan 8.150 nan 0.000 0.447 394 V N -0.116 119.819 119.914 0.035 0.000 2.250 394 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 394 V C 3.072 179.203 176.094 0.062 0.000 1.060 394 V CA 2.473 64.796 62.300 0.038 0.000 1.030 394 V CB -1.421 30.375 31.823 -0.044 0.000 0.643 394 V HN 0.677 nan 8.190 nan 0.000 0.445 395 A N -0.752 122.037 122.820 -0.052 0.000 1.902 395 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 395 A C 2.268 179.895 177.584 0.071 0.000 1.181 395 A CA 2.129 54.119 52.037 -0.080 0.000 0.623 395 A CB -0.610 18.311 19.000 -0.133 0.000 0.818 395 A HN 0.664 nan 8.150 nan 0.000 0.443 396 E N -0.143 120.103 120.200 0.077 0.000 2.085 396 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 396 E C 2.030 178.676 176.600 0.078 0.000 0.994 396 E CA 1.129 57.579 56.400 0.084 0.000 0.801 396 E CB -0.299 29.451 29.700 0.084 0.000 0.743 396 E HN 0.550 nan 8.360 nan 0.000 0.453 397 A N 0.020 122.879 122.820 0.064 0.000 2.084 397 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 397 A C 1.149 178.625 177.584 -0.180 0.000 1.161 397 A CA 1.802 53.807 52.037 -0.053 0.000 0.653 397 A CB -0.674 18.260 19.000 -0.110 0.000 0.802 397 A HN 0.385 nan 8.150 nan 0.000 0.457 398 H N -2.028 117.043 119.070 0.001 0.000 2.594 398 H HA 0.324 4.880 4.556 -0.000 0.000 0.279 398 H C 1.186 176.621 175.328 0.178 0.000 1.042 398 H CA -0.178 55.916 56.048 0.077 0.000 1.177 398 H CB 0.259 29.988 29.762 -0.055 0.000 1.524 398 H HN 0.306 nan 8.280 nan 0.000 0.537 399 L N -0.065 121.269 121.223 0.185 0.000 2.072 399 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 399 L C 2.592 179.524 176.870 0.104 0.000 1.079 399 L CA 1.693 56.617 54.840 0.141 0.000 0.752 399 L CB -0.944 41.172 42.059 0.094 0.000 0.906 399 L HN 0.432 nan 8.230 nan 0.000 0.436 400 G N -0.602 108.244 108.800 0.076 0.000 2.476 400 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.218 400 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.218 400 G C 1.725 176.660 174.900 0.059 0.000 1.164 400 G CA 1.148 46.278 45.100 0.051 0.000 0.768 400 G HN 0.288 nan 8.290 nan 0.000 0.560 401 K N 0.422 120.880 120.400 0.097 0.000 2.152 401 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 401 K C 2.091 178.714 176.600 0.039 0.000 1.048 401 K CA 0.983 57.332 56.287 0.102 0.000 0.933 401 K CB -0.419 32.224 32.500 0.238 0.000 0.721 401 K HN 0.384 nan 8.250 nan 0.000 0.447 402 L N 0.154 121.406 121.223 0.048 0.000 2.628 402 L HA 0.148 4.487 4.340 -0.000 0.000 0.229 402 L C 0.337 177.204 176.870 -0.005 0.000 1.137 402 L CA -0.195 54.629 54.840 -0.027 0.000 0.909 402 L CB -0.371 41.674 42.059 -0.023 0.000 1.137 402 L HN 0.309 nan 8.230 nan 0.000 0.470 403 N N 1.211 119.920 118.700 0.016 0.000 2.740 403 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 403 N C -0.438 175.080 175.510 0.014 0.000 1.062 403 N CA 0.253 53.310 53.050 0.012 0.000 0.704 403 N CB -0.703 37.783 38.487 -0.001 0.000 0.968 403 N HN 0.042 nan 8.380 nan 0.000 0.547 404 V N 1.382 121.313 119.914 0.027 0.000 2.461 404 V HA 0.151 4.270 4.120 -0.000 0.000 0.275 404 V C 0.817 176.925 176.094 0.023 0.000 1.047 404 V CA -0.087 62.229 62.300 0.027 0.000 0.955 404 V CB 1.387 33.237 31.823 0.045 0.000 0.988 404 V HN 0.055 nan 8.190 nan 0.000 0.471 405 K N 4.946 125.354 120.400 0.013 0.000 2.268 405 K HA 0.437 4.757 4.320 -0.000 0.000 0.276 405 K C -0.654 175.948 176.600 0.003 0.000 1.080 405 K CA -0.633 55.659 56.287 0.008 0.000 0.910 405 K CB 1.262 33.764 32.500 0.004 0.000 1.163 405 K HN 0.403 nan 8.250 nan 0.000 0.465 406 L N 2.188 123.412 121.223 0.003 0.000 2.417 406 L HA 0.188 4.528 4.340 -0.000 0.000 0.268 406 L C -0.130 176.727 176.870 -0.023 0.000 1.158 406 L CA 0.560 55.391 54.840 -0.014 0.000 0.819 406 L CB 1.312 43.364 42.059 -0.012 0.000 1.112 406 L HN 0.506 nan 8.230 nan 0.000 0.458 407 T N 4.297 118.825 114.554 -0.044 0.000 2.845 407 T HA 0.296 4.646 4.350 -0.000 0.000 0.288 407 T C -0.160 174.511 174.700 -0.047 0.000 0.980 407 T CA -0.590 61.485 62.100 -0.041 0.000 1.071 407 T CB 0.604 69.444 68.868 -0.046 0.000 0.941 407 T HN 0.264 nan 8.240 nan 0.000 0.487 408 K N 3.229 123.618 120.400 -0.017 0.000 2.264 408 K HA 0.280 4.600 4.320 -0.000 0.000 0.277 408 K C -0.315 176.293 176.600 0.013 0.000 1.067 408 K CA -0.864 55.426 56.287 0.006 0.000 0.900 408 K CB 0.897 33.412 32.500 0.025 0.000 1.124 408 K HN 0.411 nan 8.250 nan 0.000 0.469 409 L N 3.895 125.132 121.223 0.024 0.000 2.601 409 L HA -0.069 4.271 4.340 -0.000 0.000 0.277 409 L C 0.823 177.723 176.870 0.048 0.000 1.219 409 L CA 0.861 55.725 54.840 0.041 0.000 0.915 409 L CB -0.007 42.109 42.059 0.095 0.000 1.160 409 L HN 0.700 nan 8.230 nan 0.000 0.494 410 T N 0.792 115.364 114.554 0.031 0.000 2.813 410 T HA 0.083 4.432 4.350 -0.000 0.000 0.297 410 T C 1.034 175.758 174.700 0.039 0.000 1.036 410 T CA -0.385 61.731 62.100 0.028 0.000 1.044 410 T CB 0.768 69.643 68.868 0.012 0.000 0.993 410 T HN 0.671 nan 8.240 nan 0.000 0.535 411 E N 0.675 120.895 120.200 0.034 0.000 2.049 411 E HA -0.181 4.168 4.350 -0.000 0.000 0.198 411 E C 1.970 178.596 176.600 0.042 0.000 1.007 411 E CA 1.305 57.727 56.400 0.037 0.000 0.809 411 E CB -0.289 29.427 29.700 0.027 0.000 0.749 411 E HN 0.674 nan 8.360 nan 0.000 0.450 412 K N 0.774 121.193 120.400 0.032 0.000 2.032 412 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 412 K C 2.175 178.809 176.600 0.056 0.000 1.048 412 K CA 1.586 57.893 56.287 0.033 0.000 0.927 412 K CB -0.230 32.275 32.500 0.008 0.000 0.712 412 K HN 0.233 nan 8.250 nan 0.000 0.441 413 Q N -0.605 119.223 119.800 0.046 0.000 2.049 413 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 413 Q C 2.109 178.186 176.000 0.128 0.000 0.971 413 Q CA 1.400 57.246 55.803 0.073 0.000 0.833 413 Q CB -0.182 28.579 28.738 0.038 0.000 0.896 413 Q HN 0.388 nan 8.270 nan 0.000 0.434 414 A N 1.106 123.986 122.820 0.099 0.000 1.948 414 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 414 A C 1.976 179.616 177.584 0.093 0.000 1.177 414 A CA 1.648 53.746 52.037 0.101 0.000 0.636 414 A CB -0.472 18.579 19.000 0.085 0.000 0.815 414 A HN 0.372 nan 8.150 nan 0.000 0.449 415 Q N -2.244 117.612 119.800 0.094 0.000 2.049 415 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 415 Q C 2.078 178.142 176.000 0.106 0.000 0.971 415 Q CA 1.529 57.381 55.803 0.081 0.000 0.833 415 Q CB -0.393 28.388 28.738 0.072 0.000 0.896 415 Q HN 0.819 nan 8.270 nan 0.000 0.434 416 Y N 1.771 122.078 120.300 0.012 0.000 2.114 416 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 416 Y C 1.897 177.803 175.900 0.010 0.000 1.165 416 Y CA 1.545 59.651 58.100 0.009 0.000 1.148 416 Y CB -0.260 38.205 38.460 0.008 0.000 0.972 416 Y HN 0.006 nan 8.280 nan 0.000 0.504 417 L N -0.080 121.225 121.223 0.137 0.000 2.376 417 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 417 L C 1.432 178.294 176.870 -0.013 0.000 1.133 417 L CA 0.403 55.266 54.840 0.039 0.000 0.816 417 L CB -1.280 40.846 42.059 0.112 0.000 0.933 417 L HN 0.514 nan 8.230 nan 0.000 0.449 421 C N 2.137 121.481 119.300 0.073 0.000 2.460 421 C HA 0.266 4.726 4.460 -0.000 0.000 0.291 421 C C 1.101 176.224 174.990 0.222 0.000 1.493 421 C CA 1.213 60.341 59.018 0.184 0.000 1.748 421 C CB -1.906 25.907 27.740 0.122 0.000 1.656 421 C HN 0.782 nan 8.230 nan 0.000 0.576 422 D N 0.559 120.978 120.400 0.031 0.000 3.099 422 D HA 0.265 4.905 4.640 -0.000 0.000 0.291 422 D C 1.790 177.893 176.300 -0.328 0.000 1.209 422 D CA 1.136 55.120 54.000 -0.026 0.000 1.032 422 D CB -0.699 40.095 40.800 -0.011 0.000 1.324 422 D HN 0.512 nan 8.370 nan 0.000 0.440 423 G N 1.330 109.945 108.800 -0.309 0.000 2.680 423 G HA2 0.153 4.113 3.960 -0.000 0.000 0.274 423 G HA3 0.153 4.113 3.960 -0.000 0.000 0.274 423 G C -2.278 172.223 174.900 -0.664 0.000 1.292 423 G CA -0.638 44.251 45.100 -0.352 0.000 1.007 423 G HN -0.030 nan 8.290 nan 0.000 0.578 424 P HA -0.049 nan 4.420 nan 0.000 0.261 424 P C -0.187 176.843 177.300 -0.451 0.000 1.158 424 P CA 0.682 63.567 63.100 -0.358 0.000 0.758 424 P CB 0.100 31.706 31.700 -0.157 0.000 0.763 425 F N 2.569 122.509 119.950 -0.018 0.000 2.727 425 F HA 0.251 4.778 4.527 -0.000 0.000 0.302 425 F C 1.151 176.862 175.800 -0.149 0.000 1.097 425 F CA 0.694 58.657 58.000 -0.060 0.000 1.330 425 F CB 0.173 39.149 39.000 -0.040 0.000 1.084 425 F HN 0.119 nan 8.300 nan 0.000 0.578 426 K N -0.791 119.590 120.400 -0.032 0.000 2.556 426 K HA 0.385 4.705 4.320 -0.000 0.000 0.274 426 K C -2.836 173.674 176.600 -0.150 0.000 0.966 426 K CA -1.964 54.200 56.287 -0.207 0.000 0.865 426 K CB 1.883 34.069 32.500 -0.525 0.000 1.444 426 K HN -0.346 nan 8.250 nan 0.000 0.433 427 P HA 0.012 nan 4.420 nan 0.000 0.269 427 P C -0.190 176.997 177.300 -0.188 0.000 1.215 427 P CA -0.091 62.875 63.100 -0.224 0.000 0.780 427 P CB 0.473 31.881 31.700 -0.486 0.000 0.898 428 D N 0.521 120.893 120.400 -0.047 0.000 2.190 428 D HA -0.192 4.447 4.640 -0.000 0.000 0.200 428 D C 1.450 177.752 176.300 0.004 0.000 0.992 428 D CA 1.463 55.468 54.000 0.007 0.000 0.854 428 D CB -0.314 40.517 40.800 0.052 0.000 0.936 428 D HN 0.642 nan 8.370 nan 0.000 0.462 429 H N -1.338 117.749 119.070 0.028 0.000 2.547 429 H HA -0.048 4.507 4.556 -0.000 0.000 0.266 429 H C 0.367 175.704 175.328 0.016 0.000 0.988 429 H CA -0.344 55.708 56.048 0.007 0.000 1.147 429 H CB -0.927 28.834 29.762 -0.002 0.000 1.365 429 H HN 0.073 nan 8.280 nan 0.000 0.589 430 Y N 3.228 123.268 120.300 -0.433 0.000 2.811 430 Y HA -0.040 4.510 4.550 -0.000 0.000 0.334 430 Y C 1.113 176.882 175.900 -0.219 0.000 1.247 430 Y CA 0.315 58.176 58.100 -0.397 0.000 1.526 430 Y CB 0.519 38.628 38.460 -0.585 0.000 1.284 430 Y HN 0.068 nan 8.280 nan 0.000 0.586 431 R N 4.144 124.197 120.500 -0.745 0.000 2.397 431 R HA 0.090 4.430 4.340 -0.000 0.000 0.241 431 R C -0.678 175.448 176.300 -0.289 0.000 0.914 431 R CA -0.252 55.632 56.100 -0.360 0.000 1.071 431 R CB -0.064 30.087 30.300 -0.249 0.000 1.116 431 R HN 0.793 nan 8.270 nan 0.000 0.524 432 Y N 0.000 119.871 120.300 -0.715 0.000 2.660 432 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 432 Y CA 0.000 57.971 58.100 -0.215 0.000 1.940 432 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 432 Y HN 0.000 nan 8.280 nan 0.000 0.758