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 1o2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VWEFYXPTDV FFGEKILEKR GNIIDLLGKR ALVVTGKSSS KKNGSLDDLK DATA SEQUENCE KLLDETEISY EIFDEVEENP SFDNVXKAVE RYRNDSFDFV VGLGGGSPXD DATA SEQUENCE FAKAVAVLLK EKDLSVEDLY DREKVKHWLP VVEIPTTAGT GSEVTPYSIL DATA SEQUENCE TDPEGNKRGC TLXFPVYAFL DPRYTYSXSD ELTLSTGVDA LSHAVEGYLS DATA SEQUENCE RKSTPPSDAL AIEAXKIIHR NLPKAIEGNR EARKKXFVAS CLAGXVIAQT DATA SEQUENCE GTTLAHALGY PLTTEKGIKH GKATGXVLPF VXEVXKEEIP EKVDTVNHIF DATA SEQUENCE GGSLLKFLKE LGLYEKVAVS SEELEKWVEK GSRAKHLKNT PGTFTPEKIR DATA SEQUENCE NIYREALGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.176 176.094 0.137 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 2 W N 2.430 123.747 121.300 0.028 0.000 2.882 2 W HA 0.924 5.583 4.660 -0.002 0.000 0.345 2 W C -1.083 175.470 176.519 0.057 0.000 1.125 2 W CA -0.760 56.611 57.345 0.043 0.000 1.167 2 W CB 2.192 31.683 29.460 0.051 0.000 1.431 2 W HN 0.769 nan 8.180 nan 0.000 0.543 3 E N 1.428 121.915 120.200 0.478 0.000 2.293 3 E HA 0.493 4.842 4.350 -0.001 0.000 0.270 3 E C -2.330 174.592 176.600 0.537 0.000 0.879 3 E CA -0.833 55.779 56.400 0.353 0.000 0.756 3 E CB 2.865 32.664 29.700 0.165 0.000 1.208 3 E HN 0.374 nan 8.360 nan 0.000 0.428 4 F N 5.057 125.234 119.950 0.379 0.000 2.467 4 F HA 0.546 5.073 4.527 -0.001 0.000 0.336 4 F C -1.711 174.239 175.800 0.251 0.000 1.123 4 F CA -0.323 57.851 58.000 0.290 0.000 0.964 4 F CB 0.996 40.170 39.000 0.291 0.000 1.136 4 F HN 0.555 nan 8.300 nan 0.000 0.447 8 T N 2.061 116.355 114.554 -0.434 0.000 2.916 8 T HA 0.172 4.521 4.350 -0.001 0.000 0.303 8 T C -0.166 174.396 174.700 -0.230 0.000 1.025 8 T CA 0.538 62.490 62.100 -0.247 0.000 1.142 8 T CB 0.969 69.749 68.868 -0.146 0.000 0.947 8 T HN 0.045 nan 8.240 nan 0.000 0.544 9 D N 3.020 123.305 120.400 -0.192 0.000 2.347 9 D HA 0.297 4.936 4.640 -0.001 0.000 0.235 9 D C -0.737 175.272 176.300 -0.485 0.000 1.149 9 D CA -0.371 53.468 54.000 -0.269 0.000 0.850 9 D CB 0.642 41.428 40.800 -0.024 0.000 1.061 9 D HN 0.138 nan 8.370 nan 0.000 0.487 10 V N 4.927 124.479 119.914 -0.603 0.000 2.398 10 V HA 0.460 4.580 4.120 -0.001 0.000 0.286 10 V C -0.333 175.375 176.094 -0.644 0.000 1.026 10 V CA -0.662 61.356 62.300 -0.470 0.000 0.868 10 V CB 0.955 32.636 31.823 -0.238 0.000 0.982 10 V HN 0.325 nan 8.190 nan 0.000 0.443 11 F N 4.879 124.765 119.950 -0.107 0.000 2.493 11 F HA 0.637 5.163 4.527 -0.001 0.000 0.329 11 F C -0.575 175.284 175.800 0.099 0.000 1.126 11 F CA -0.665 57.340 58.000 0.008 0.000 0.937 11 F CB 1.788 40.802 39.000 0.023 0.000 1.146 11 F HN 0.398 nan 8.300 nan 0.000 0.442 12 F N 1.952 121.989 119.950 0.145 0.000 2.529 12 F HA 0.859 5.385 4.527 -0.001 0.000 0.320 12 F C -0.171 175.684 175.800 0.091 0.000 1.118 12 F CA -0.543 57.502 58.000 0.076 0.000 0.915 12 F CB 1.784 40.783 39.000 -0.002 0.000 1.161 12 F HN 0.642 nan 8.300 nan 0.000 0.445 13 G N 4.216 112.935 108.800 -0.134 0.000 2.339 13 G HA2 0.156 4.115 3.960 -0.001 0.000 0.302 13 G HA3 0.156 4.115 3.960 -0.001 0.000 0.302 13 G C -1.812 173.002 174.900 -0.144 0.000 1.425 13 G CA -1.146 43.952 45.100 -0.003 0.000 0.899 13 G HN 0.594 nan 8.290 nan 0.000 0.619 14 E N 0.763 120.917 120.200 -0.077 0.000 2.414 14 E HA 0.239 4.588 4.350 -0.001 0.000 0.263 14 E C -0.008 176.534 176.600 -0.097 0.000 1.000 14 E CA 0.361 56.690 56.400 -0.120 0.000 0.914 14 E CB 0.447 30.119 29.700 -0.046 0.000 0.948 14 E HN 0.555 nan 8.360 nan 0.000 0.444 15 K N 1.333 121.650 120.400 -0.138 0.000 3.071 15 K HA -0.245 4.074 4.320 -0.001 0.000 0.265 15 K C 0.652 177.205 176.600 -0.079 0.000 1.060 15 K CA 0.024 56.255 56.287 -0.092 0.000 0.767 15 K CB -1.104 31.365 32.500 -0.051 0.000 1.241 15 K HN 0.479 nan 8.250 nan 0.000 0.486 16 I N 0.612 121.128 120.570 -0.090 0.000 2.394 16 I HA -0.180 3.989 4.170 -0.001 0.000 0.251 16 I C 1.801 177.866 176.117 -0.087 0.000 1.136 16 I CA 1.226 62.511 61.300 -0.026 0.000 1.425 16 I CB 0.053 38.087 38.000 0.057 0.000 1.079 16 I HN 0.334 nan 8.210 nan 0.000 0.425 17 L N -0.160 120.980 121.223 -0.139 0.000 2.056 17 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 17 L C 2.458 179.191 176.870 -0.228 0.000 1.078 17 L CA 1.646 56.317 54.840 -0.282 0.000 0.749 17 L CB -0.765 41.170 42.059 -0.207 0.000 0.901 17 L HN 0.347 nan 8.230 nan 0.000 0.433 18 E N 0.897 121.016 120.200 -0.134 0.000 2.058 18 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 18 E C 2.051 178.584 176.600 -0.112 0.000 0.997 18 E CA 1.465 57.801 56.400 -0.106 0.000 0.801 18 E CB 0.140 29.800 29.700 -0.066 0.000 0.746 18 E HN 0.413 nan 8.360 nan 0.000 0.450 19 K N -0.933 119.407 120.400 -0.100 0.000 2.243 19 K HA 0.060 4.379 4.320 -0.001 0.000 0.201 19 K C 1.736 178.261 176.600 -0.125 0.000 1.051 19 K CA 0.469 56.707 56.287 -0.081 0.000 0.970 19 K CB 0.400 32.878 32.500 -0.037 0.000 0.755 19 K HN -0.027 nan 8.250 nan 0.000 0.465 20 R N -1.199 119.184 120.500 -0.196 0.000 2.544 20 R HA 0.120 4.459 4.340 -0.001 0.000 0.303 20 R C 1.701 177.763 176.300 -0.397 0.000 0.939 20 R CA 0.292 56.187 56.100 -0.342 0.000 1.102 20 R CB 0.582 30.561 30.300 -0.536 0.000 1.440 20 R HN 0.193 nan 8.270 nan 0.000 0.532 21 G N 1.376 109.907 108.800 -0.448 0.000 2.509 21 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 21 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 21 G C 1.098 175.755 174.900 -0.405 0.000 1.124 21 G CA 0.274 44.952 45.100 -0.703 0.000 0.776 21 G HN 0.189 nan 8.290 nan 0.000 0.547 22 N N 0.384 118.922 118.700 -0.270 0.000 2.443 22 N HA -0.043 4.696 4.740 -0.001 0.000 0.184 22 N C 1.853 177.262 175.510 -0.168 0.000 1.037 22 N CA 0.193 53.138 53.050 -0.175 0.000 0.896 22 N CB -0.173 38.241 38.487 -0.123 0.000 0.959 22 N HN 0.423 nan 8.380 nan 0.000 0.442 23 I N 1.304 121.729 120.570 -0.241 0.000 2.530 23 I HA -0.209 3.960 4.170 -0.001 0.000 0.257 23 I C 1.701 177.666 176.117 -0.254 0.000 1.179 23 I CA 0.752 61.888 61.300 -0.273 0.000 1.440 23 I CB -0.040 37.689 38.000 -0.452 0.000 1.087 23 I HN 0.130 nan 8.210 nan 0.000 0.440 24 I N -0.586 119.856 120.570 -0.214 0.000 2.700 24 I HA -0.217 3.952 4.170 -0.001 0.000 0.261 24 I C 1.788 177.831 176.117 -0.122 0.000 1.219 24 I CA 1.476 62.689 61.300 -0.144 0.000 1.463 24 I CB -0.851 37.090 38.000 -0.098 0.000 1.092 24 I HN 0.249 nan 8.210 nan 0.000 0.452 25 D N 1.997 122.368 120.400 -0.048 0.000 2.310 25 D HA -0.198 4.441 4.640 -0.001 0.000 0.212 25 D C 1.873 178.186 176.300 0.022 0.000 0.965 25 D CA 1.048 55.056 54.000 0.014 0.000 0.879 25 D CB -0.661 40.150 40.800 0.017 0.000 0.921 25 D HN 0.530 nan 8.370 nan 0.000 0.510 26 L N -0.463 120.770 121.223 0.016 0.000 2.362 26 L HA 0.021 4.360 4.340 -0.001 0.000 0.219 26 L C 2.231 179.124 176.870 0.037 0.000 1.134 26 L CA 0.454 55.324 54.840 0.051 0.000 0.807 26 L CB -0.193 41.928 42.059 0.104 0.000 0.927 26 L HN 0.091 nan 8.230 nan 0.000 0.447 27 L N -1.216 119.982 121.223 -0.041 0.000 2.416 27 L HA 0.288 4.627 4.340 -0.001 0.000 0.216 27 L C 1.053 177.991 176.870 0.114 0.000 1.098 27 L CA 0.409 55.197 54.840 -0.087 0.000 0.840 27 L CB -0.063 41.672 42.059 -0.540 0.000 0.981 27 L HN 0.377 nan 8.230 nan 0.000 0.462 28 G N -0.473 108.439 108.800 0.186 0.000 2.320 28 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.274 28 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.274 28 G C -0.536 174.556 174.900 0.320 0.000 1.324 28 G CA -0.607 44.654 45.100 0.268 0.000 0.957 28 G HN -0.210 nan 8.290 nan 0.000 0.481 29 K N -0.303 120.242 120.400 0.243 0.000 2.402 29 K HA 0.258 4.577 4.320 -0.001 0.000 0.204 29 K C 0.770 177.456 176.600 0.144 0.000 1.056 29 K CA -0.000 56.392 56.287 0.175 0.000 1.069 29 K CB 1.376 33.939 32.500 0.105 0.000 0.888 29 K HN 0.514 nan 8.250 nan 0.000 0.546 30 R N 0.206 120.786 120.500 0.133 0.000 2.548 30 R HA 0.537 4.876 4.340 -0.001 0.000 0.280 30 R C -1.836 174.452 176.300 -0.021 0.000 1.061 30 R CA -0.303 55.840 56.100 0.072 0.000 0.915 30 R CB 1.803 32.117 30.300 0.023 0.000 1.210 30 R HN 0.011 nan 8.270 nan 0.000 0.442 31 A N 3.707 126.476 122.820 -0.084 0.000 2.435 31 A HA 0.622 4.941 4.320 -0.001 0.000 0.304 31 A C -1.853 175.580 177.584 -0.251 0.000 1.064 31 A CA -0.699 51.061 52.037 -0.463 0.000 0.727 31 A CB 1.682 20.098 19.000 -0.973 0.000 1.284 31 A HN 0.562 nan 8.150 nan 0.000 0.415 32 L N 2.498 123.325 121.223 -0.660 0.000 2.272 32 L HA 0.646 4.986 4.340 -0.001 0.000 0.289 32 L C -0.832 175.781 176.870 -0.428 0.000 1.032 32 L CA -0.207 54.099 54.840 -0.890 0.000 0.810 32 L CB 1.454 42.621 42.059 -1.486 0.000 1.205 32 L HN 0.414 nan 8.230 nan 0.000 0.422 33 V N 5.951 125.705 119.914 -0.266 0.000 2.407 33 V HA 0.515 4.634 4.120 -0.001 0.000 0.278 33 V C -0.174 175.880 176.094 -0.067 0.000 1.037 33 V CA -0.559 61.662 62.300 -0.132 0.000 0.900 33 V CB 1.492 33.252 31.823 -0.106 0.000 0.983 33 V HN 0.638 nan 8.190 nan 0.000 0.459 34 V N 2.031 121.941 119.914 -0.006 0.000 2.495 34 V HA 0.960 5.079 4.120 -0.001 0.000 0.298 34 V C -0.411 175.692 176.094 0.015 0.000 1.031 34 V CA -0.057 62.289 62.300 0.078 0.000 0.871 34 V CB 1.601 33.531 31.823 0.177 0.000 0.988 34 V HN 0.881 nan 8.190 nan 0.000 0.432 35 T N 2.678 117.210 114.554 -0.037 0.000 2.792 35 T HA 0.723 5.072 4.350 -0.001 0.000 0.303 35 T C 0.263 174.879 174.700 -0.140 0.000 1.310 35 T CA 0.226 62.279 62.100 -0.078 0.000 1.007 35 T CB 1.613 70.435 68.868 -0.075 0.000 1.335 35 T HN 1.468 nan 8.240 nan 0.000 0.504 36 G N 0.865 109.596 108.800 -0.116 0.000 2.621 36 G HA2 0.343 4.302 3.960 -0.001 0.000 0.271 36 G HA3 0.343 4.302 3.960 -0.001 0.000 0.271 36 G C 0.612 175.430 174.900 -0.137 0.000 1.236 36 G CA -0.328 44.696 45.100 -0.128 0.000 0.958 36 G HN 0.832 nan 8.290 nan 0.000 0.512 37 K N -0.881 119.443 120.400 -0.126 0.000 2.155 37 K HA 0.018 4.337 4.320 -0.001 0.000 0.203 37 K C 1.942 178.487 176.600 -0.092 0.000 1.052 37 K CA 1.505 57.719 56.287 -0.122 0.000 0.948 37 K CB 0.124 32.562 32.500 -0.104 0.000 0.728 37 K HN 0.296 nan 8.250 nan 0.000 0.448 38 S N -0.979 114.676 115.700 -0.076 0.000 3.084 38 S HA -0.036 4.433 4.470 -0.001 0.000 0.262 38 S C 1.719 176.282 174.600 -0.061 0.000 1.081 38 S CA 0.166 58.329 58.200 -0.062 0.000 0.855 38 S CB 0.426 63.597 63.200 -0.048 0.000 0.857 38 S HN 0.312 nan 8.310 nan 0.000 0.449 39 S N 2.852 118.517 115.700 -0.059 0.000 2.382 39 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 39 S C 1.898 176.448 174.600 -0.083 0.000 1.027 39 S CA 1.616 59.782 58.200 -0.057 0.000 0.991 39 S CB -0.674 62.500 63.200 -0.044 0.000 0.823 39 S HN 0.536 nan 8.310 nan 0.000 0.469 40 S N 1.557 117.196 115.700 -0.102 0.000 2.515 40 S HA 0.104 4.573 4.470 -0.001 0.000 0.231 40 S C 1.544 176.059 174.600 -0.142 0.000 0.987 40 S CA 0.353 58.464 58.200 -0.149 0.000 0.936 40 S CB -0.453 62.656 63.200 -0.151 0.000 0.766 40 S HN 0.631 nan 8.310 nan 0.000 0.528 41 K N 0.882 121.222 120.400 -0.100 0.000 2.418 41 K HA 0.162 4.482 4.320 -0.001 0.000 0.195 41 K C 1.467 178.027 176.600 -0.067 0.000 1.035 41 K CA 0.586 56.826 56.287 -0.080 0.000 1.003 41 K CB 0.055 32.519 32.500 -0.060 0.000 0.793 41 K HN 0.385 nan 8.250 nan 0.000 0.494 42 K N 0.429 120.790 120.400 -0.066 0.000 2.373 42 K HA 0.031 4.350 4.320 -0.001 0.000 0.200 42 K C 0.563 177.141 176.600 -0.036 0.000 1.054 42 K CA 0.214 56.476 56.287 -0.042 0.000 1.065 42 K CB 0.518 32.999 32.500 -0.031 0.000 0.886 42 K HN 0.107 nan 8.250 nan 0.000 0.546 43 N N -0.561 118.099 118.700 -0.067 0.000 2.200 43 N HA 0.104 4.843 4.740 -0.001 0.000 0.224 43 N C 0.878 176.358 175.510 -0.050 0.000 1.179 43 N CA 0.397 53.422 53.050 -0.042 0.000 0.877 43 N CB 1.016 39.474 38.487 -0.048 0.000 1.072 43 N HN 0.103 nan 8.380 nan 0.000 0.519 44 G N 0.032 108.778 108.800 -0.090 0.000 2.205 44 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.261 44 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.261 44 G C 1.222 175.993 174.900 -0.215 0.000 0.980 44 G CA 0.918 45.976 45.100 -0.071 0.000 0.632 44 G HN 0.725 nan 8.290 nan 0.000 0.533 45 S N -0.165 115.202 115.700 -0.555 0.000 2.357 45 S HA 0.120 4.589 4.470 -0.001 0.000 0.221 45 S C 2.251 176.618 174.600 -0.389 0.000 1.031 45 S CA 1.689 59.350 58.200 -0.900 0.000 0.982 45 S CB -0.240 62.144 63.200 -1.360 0.000 0.853 45 S HN 1.019 nan 8.310 nan 0.000 0.458 46 L N 2.440 123.498 121.223 -0.275 0.000 2.083 46 L HA -0.024 4.315 4.340 -0.001 0.000 0.209 46 L C 1.682 178.466 176.870 -0.144 0.000 1.083 46 L CA 1.993 56.724 54.840 -0.182 0.000 0.752 46 L CB -0.968 41.009 42.059 -0.138 0.000 0.899 46 L HN 0.146 nan 8.230 nan 0.000 0.433 47 D N -0.286 120.043 120.400 -0.117 0.000 2.117 47 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 47 D C 1.782 178.040 176.300 -0.070 0.000 0.987 47 D CA 1.370 55.326 54.000 -0.074 0.000 0.829 47 D CB -0.174 40.598 40.800 -0.048 0.000 0.961 47 D HN 0.393 nan 8.370 nan 0.000 0.460 48 D N 0.078 120.437 120.400 -0.067 0.000 2.144 48 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 48 D C 2.149 178.400 176.300 -0.082 0.000 0.984 48 D CA 0.272 54.251 54.000 -0.036 0.000 0.834 48 D CB -0.212 40.622 40.800 0.057 0.000 0.955 48 D HN 0.135 nan 8.370 nan 0.000 0.465 49 L N 1.339 122.489 121.223 -0.121 0.000 2.056 49 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 49 L C 1.898 178.639 176.870 -0.216 0.000 1.078 49 L CA 1.741 56.483 54.840 -0.163 0.000 0.749 49 L CB -0.307 41.648 42.059 -0.174 0.000 0.901 49 L HN -0.162 nan 8.230 nan 0.000 0.433 50 K N -0.412 119.857 120.400 -0.218 0.000 2.097 50 K HA -0.242 4.077 4.320 -0.001 0.000 0.206 50 K C 2.180 178.724 176.600 -0.093 0.000 1.049 50 K CA 1.690 57.845 56.287 -0.219 0.000 0.933 50 K CB -0.196 32.248 32.500 -0.094 0.000 0.717 50 K HN 0.319 nan 8.250 nan 0.000 0.442 51 K N 1.119 121.478 120.400 -0.068 0.000 2.057 51 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 51 K C 2.147 178.718 176.600 -0.049 0.000 1.049 51 K CA 0.967 57.231 56.287 -0.039 0.000 0.931 51 K CB -0.063 32.416 32.500 -0.035 0.000 0.714 51 K HN 0.009 nan 8.250 nan 0.000 0.440 52 L N 1.421 122.593 121.223 -0.084 0.000 2.056 52 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 52 L C 1.879 178.714 176.870 -0.058 0.000 1.078 52 L CA 1.497 56.280 54.840 -0.095 0.000 0.749 52 L CB -0.335 41.632 42.059 -0.153 0.000 0.901 52 L HN 0.212 nan 8.230 nan 0.000 0.433 53 L N -0.620 120.561 121.223 -0.070 0.000 2.093 53 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 53 L C 2.234 179.153 176.870 0.081 0.000 1.085 53 L CA 1.108 55.948 54.840 -0.001 0.000 0.755 53 L CB -0.824 41.156 42.059 -0.131 0.000 0.904 53 L HN 0.263 nan 8.230 nan 0.000 0.435 54 D N -0.108 120.337 120.400 0.075 0.000 2.117 54 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 54 D C 2.014 178.343 176.300 0.048 0.000 0.987 54 D CA 1.224 55.276 54.000 0.087 0.000 0.829 54 D CB -0.011 40.834 40.800 0.076 0.000 0.961 54 D HN 0.375 nan 8.370 nan 0.000 0.460 55 E N 0.135 120.346 120.200 0.019 0.000 2.085 55 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 55 E C 1.567 178.173 176.600 0.011 0.000 0.994 55 E CA 1.903 58.305 56.400 0.004 0.000 0.801 55 E CB 0.058 29.746 29.700 -0.021 0.000 0.743 55 E HN 0.320 nan 8.360 nan 0.000 0.453 56 T N -2.068 112.498 114.554 0.019 0.000 3.148 56 T HA 0.069 4.418 4.350 -0.001 0.000 0.253 56 T C 0.141 174.877 174.700 0.061 0.000 1.134 56 T CA 0.519 62.638 62.100 0.033 0.000 1.051 56 T CB -0.180 68.712 68.868 0.039 0.000 0.959 56 T HN 0.313 nan 8.240 nan 0.000 0.525 57 E N 0.518 120.758 120.200 0.067 0.000 2.320 57 E HA -0.139 4.211 4.350 -0.001 0.000 0.234 57 E C -0.763 175.897 176.600 0.100 0.000 1.183 57 E CA 0.098 56.543 56.400 0.075 0.000 0.713 57 E CB -1.866 27.865 29.700 0.052 0.000 1.226 57 E HN 0.678 nan 8.360 nan 0.000 0.382 58 I N 1.584 122.237 120.570 0.138 0.000 2.339 58 I HA 0.128 4.297 4.170 -0.001 0.000 0.290 58 I C 0.996 177.237 176.117 0.207 0.000 0.994 58 I CA -0.562 60.842 61.300 0.173 0.000 1.191 58 I CB 1.343 39.480 38.000 0.227 0.000 1.343 58 I HN 0.103 nan 8.210 nan 0.000 0.458 59 S N 6.567 122.352 115.700 0.143 0.000 2.600 59 S HA 0.536 5.005 4.470 -0.001 0.000 0.265 59 S C -0.681 174.035 174.600 0.194 0.000 1.325 59 S CA -0.193 58.064 58.200 0.096 0.000 1.002 59 S CB 0.980 64.181 63.200 0.002 0.000 0.921 59 S HN 0.580 nan 8.310 nan 0.000 0.554 60 Y N -2.468 117.858 120.300 0.043 0.000 2.656 60 Y HA 0.781 5.330 4.550 -0.001 0.000 0.334 60 Y C -1.169 174.784 175.900 0.089 0.000 1.179 60 Y CA -1.224 56.907 58.100 0.050 0.000 1.050 60 Y CB 0.809 39.254 38.460 -0.025 0.000 1.308 60 Y HN 0.531 nan 8.280 nan 0.000 0.456 61 E N 1.995 122.347 120.200 0.254 0.000 2.277 61 E HA 0.561 4.910 4.350 -0.001 0.000 0.266 61 E C -1.242 175.441 176.600 0.137 0.000 0.901 61 E CA -0.810 55.696 56.400 0.176 0.000 0.782 61 E CB 3.188 33.017 29.700 0.216 0.000 1.228 61 E HN 0.736 nan 8.360 nan 0.000 0.424 62 I N 1.942 122.615 120.570 0.172 0.000 2.362 62 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 62 I C -0.575 175.643 176.117 0.168 0.000 0.994 62 I CA -0.834 60.539 61.300 0.120 0.000 1.158 62 I CB 0.904 38.975 38.000 0.118 0.000 1.315 62 I HN 0.317 nan 8.210 nan 0.000 0.451 63 F N 7.266 127.205 119.950 -0.018 0.000 2.313 63 F HA 0.287 4.814 4.527 -0.002 0.000 0.369 63 F C 0.400 176.176 175.800 -0.041 0.000 1.109 63 F CA -0.863 57.167 58.000 0.050 0.000 1.132 63 F CB 0.432 39.497 39.000 0.108 0.000 1.291 63 F HN 0.490 nan 8.300 nan 0.000 0.496 64 D N 3.122 123.288 120.400 -0.390 0.000 2.895 64 D HA 0.076 4.715 4.640 -0.001 0.000 0.258 64 D C -0.094 175.912 176.300 -0.490 0.000 1.311 64 D CA -0.046 53.752 54.000 -0.337 0.000 0.843 64 D CB -0.140 40.554 40.800 -0.177 0.000 1.055 64 D HN 0.668 nan 8.370 nan 0.000 0.486 65 E N -0.263 119.393 120.200 -0.906 0.000 2.812 65 E HA 0.146 4.495 4.350 -0.001 0.000 0.211 65 E C -0.436 175.869 176.600 -0.492 0.000 0.986 65 E CA -0.318 55.637 56.400 -0.743 0.000 1.119 65 E CB 1.588 30.761 29.700 -0.879 0.000 1.046 65 E HN 0.065 nan 8.360 nan 0.000 0.474 66 V N 2.159 121.823 119.914 -0.417 0.000 2.508 66 V HA 0.046 4.165 4.120 -0.001 0.000 0.281 66 V C 0.489 176.489 176.094 -0.157 0.000 1.041 66 V CA 0.252 62.348 62.300 -0.339 0.000 1.016 66 V CB 0.772 32.329 31.823 -0.443 0.000 0.984 66 V HN 0.201 nan 8.190 nan 0.000 0.478 67 E N 3.090 123.258 120.200 -0.055 0.000 2.283 67 E HA 0.314 4.663 4.350 -0.001 0.000 0.267 67 E C -0.205 176.408 176.600 0.022 0.000 1.045 67 E CA -0.653 55.743 56.400 -0.006 0.000 0.884 67 E CB 1.176 30.897 29.700 0.035 0.000 1.106 67 E HN 0.660 nan 8.360 nan 0.000 0.408 68 E N 2.203 122.415 120.200 0.019 0.000 2.452 68 E HA -0.078 4.271 4.350 -0.001 0.000 0.261 68 E C -0.566 176.063 176.600 0.048 0.000 0.987 68 E CA 0.146 56.566 56.400 0.033 0.000 0.926 68 E CB 0.141 29.857 29.700 0.027 0.000 0.934 68 E HN 0.398 nan 8.360 nan 0.000 0.452 69 N N 1.585 120.317 118.700 0.053 0.000 2.708 69 N HA -0.112 4.627 4.740 -0.001 0.000 0.255 69 N C -2.501 173.058 175.510 0.082 0.000 1.046 69 N CA 0.246 53.323 53.050 0.045 0.000 0.715 69 N CB -1.172 37.326 38.487 0.019 0.000 0.895 69 N HN 0.359 nan 8.380 nan 0.000 0.545 70 P HA 0.011 nan 4.420 nan 0.000 0.265 70 P C 0.401 177.830 177.300 0.215 0.000 1.193 70 P CA 0.252 63.485 63.100 0.222 0.000 0.765 70 P CB 0.649 32.583 31.700 0.391 0.000 0.823 71 S N 2.176 118.006 115.700 0.217 0.000 2.652 71 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 71 S C 1.121 175.918 174.600 0.328 0.000 1.243 71 S CA -0.472 57.859 58.200 0.218 0.000 0.999 71 S CB 0.164 63.450 63.200 0.142 0.000 0.973 71 S HN 0.162 nan 8.310 nan 0.000 0.544 72 F N 1.011 120.985 119.950 0.040 0.000 2.120 72 F HA -0.112 4.415 4.527 -0.001 0.000 0.300 72 F C 2.356 178.175 175.800 0.032 0.000 1.095 72 F CA 1.358 59.373 58.000 0.025 0.000 1.249 72 F CB -0.955 38.053 39.000 0.013 0.000 0.995 72 F HN 0.637 nan 8.300 nan 0.000 0.480 73 D N -0.426 120.123 120.400 0.249 0.000 2.144 73 D HA -0.191 4.448 4.640 -0.001 0.000 0.200 73 D C 2.162 178.569 176.300 0.178 0.000 0.978 73 D CA 0.928 55.028 54.000 0.167 0.000 0.833 73 D CB -0.480 40.397 40.800 0.129 0.000 0.961 73 D HN 0.392 nan 8.370 nan 0.000 0.470 74 N N 0.185 119.026 118.700 0.235 0.000 2.120 74 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 74 N C 0.855 176.619 175.510 0.423 0.000 1.024 74 N CA 0.361 53.623 53.050 0.354 0.000 0.852 74 N CB 0.413 39.131 38.487 0.385 0.000 1.003 74 N HN -0.091 nan 8.380 nan 0.000 0.424 78 A N 1.130 123.900 122.820 -0.084 0.000 1.898 78 A HA 0.078 4.397 4.320 -0.001 0.000 0.214 78 A C 1.895 179.420 177.584 -0.098 0.000 1.183 78 A CA 1.462 53.304 52.037 -0.324 0.000 0.622 78 A CB -0.345 18.298 19.000 -0.595 0.000 0.824 78 A HN 0.082 nan 8.150 nan 0.000 0.444 79 V N 0.368 120.233 119.914 -0.082 0.000 2.358 79 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 79 V C 2.378 178.465 176.094 -0.012 0.000 1.047 79 V CA 2.236 64.518 62.300 -0.029 0.000 1.035 79 V CB -0.857 30.922 31.823 -0.073 0.000 0.658 79 V HN 0.627 nan 8.190 nan 0.000 0.452 80 E N -0.061 120.116 120.200 -0.039 0.000 2.085 80 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 80 E C 2.417 178.965 176.600 -0.087 0.000 0.994 80 E CA 1.427 57.803 56.400 -0.040 0.000 0.801 80 E CB -0.231 29.453 29.700 -0.027 0.000 0.743 80 E HN 0.447 nan 8.360 nan 0.000 0.453 81 R N -0.204 120.180 120.500 -0.193 0.000 2.120 81 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 81 R C 0.984 176.991 176.300 -0.488 0.000 1.123 81 R CA 1.328 57.182 56.100 -0.410 0.000 0.975 81 R CB 0.106 30.032 30.300 -0.623 0.000 0.866 81 R HN 0.221 nan 8.270 nan 0.000 0.446 82 Y N -1.500 118.846 120.300 0.076 0.000 2.500 82 Y HA 0.321 4.870 4.550 -0.001 0.000 0.246 82 Y C 1.594 177.599 175.900 0.174 0.000 1.146 82 Y CA -0.444 57.765 58.100 0.182 0.000 1.230 82 Y CB 0.337 38.913 38.460 0.193 0.000 1.214 82 Y HN -0.117 nan 8.280 nan 0.000 0.526 83 R N 0.464 121.076 120.500 0.187 0.000 2.237 83 R HA -0.038 4.301 4.340 -0.001 0.000 0.219 83 R C 0.649 177.001 176.300 0.086 0.000 1.080 83 R CA 0.763 56.940 56.100 0.128 0.000 0.995 83 R CB 0.021 30.361 30.300 0.066 0.000 0.875 83 R HN 0.273 nan 8.270 nan 0.000 0.462 84 N N 0.611 119.354 118.700 0.072 0.000 2.314 84 N HA -0.029 4.711 4.740 -0.001 0.000 0.200 84 N C -0.183 175.328 175.510 0.002 0.000 1.135 84 N CA 0.417 53.483 53.050 0.028 0.000 0.835 84 N CB 0.279 38.774 38.487 0.014 0.000 0.989 84 N HN 0.227 nan 8.380 nan 0.000 0.478 85 D N -0.411 119.989 120.400 0.001 0.000 2.595 85 D HA 0.232 4.871 4.640 -0.001 0.000 0.268 85 D C -0.611 175.544 176.300 -0.240 0.000 1.181 85 D CA -0.387 53.503 54.000 -0.184 0.000 1.085 85 D CB 1.438 42.033 40.800 -0.341 0.000 1.186 85 D HN -0.191 nan 8.370 nan 0.000 0.621 86 S N 0.432 115.851 115.700 -0.467 0.000 2.386 86 S HA 0.351 4.820 4.470 -0.001 0.000 0.152 86 S C -1.394 172.992 174.600 -0.357 0.000 1.511 86 S CA -0.599 57.434 58.200 -0.278 0.000 1.246 86 S CB -0.801 62.300 63.200 -0.165 0.000 1.338 86 S HN 0.215 nan 8.310 nan 0.000 0.409 87 F N 1.760 121.712 119.950 0.004 0.000 2.384 87 F HA 0.422 4.948 4.527 -0.001 0.000 0.338 87 F C 1.472 177.285 175.800 0.021 0.000 1.103 87 F CA -0.744 57.241 58.000 -0.025 0.000 1.157 87 F CB 0.867 39.828 39.000 -0.064 0.000 1.167 87 F HN 0.367 nan 8.300 nan 0.000 0.529 88 D N 1.589 122.127 120.400 0.229 0.000 2.271 88 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 88 D C -0.098 176.447 176.300 0.407 0.000 0.967 88 D CA 1.196 55.363 54.000 0.278 0.000 0.867 88 D CB 0.297 41.294 40.800 0.327 0.000 0.960 88 D HN 0.334 nan 8.370 nan 0.000 0.509 89 F N -1.478 118.577 119.950 0.175 0.000 2.741 89 F HA 0.569 5.096 4.527 -0.001 0.000 0.313 89 F C -1.552 174.297 175.800 0.081 0.000 1.153 89 F CA -1.399 56.681 58.000 0.134 0.000 0.931 89 F CB 1.044 40.127 39.000 0.138 0.000 1.335 89 F HN -0.389 nan 8.300 nan 0.000 0.460 90 V N 1.884 121.924 119.914 0.211 0.000 2.604 90 V HA 0.703 4.822 4.120 -0.001 0.000 0.305 90 V C -0.893 175.298 176.094 0.162 0.000 1.043 90 V CA -0.918 61.396 62.300 0.023 0.000 0.888 90 V CB 1.727 33.551 31.823 0.002 0.000 0.995 90 V HN 0.771 nan 8.190 nan 0.000 0.429 91 V N 2.934 122.889 119.914 0.069 0.000 2.409 91 V HA 0.680 4.799 4.120 -0.001 0.000 0.291 91 V C 0.675 176.816 176.094 0.078 0.000 1.020 91 V CA -0.389 61.992 62.300 0.133 0.000 0.848 91 V CB 1.651 33.543 31.823 0.115 0.000 0.990 91 V HN 0.992 nan 8.190 nan 0.000 0.430 92 G N 4.208 113.074 108.800 0.110 0.000 2.325 92 G HA2 0.583 4.542 3.960 -0.001 0.000 0.298 92 G HA3 0.583 4.542 3.960 -0.001 0.000 0.298 92 G C -1.160 173.794 174.900 0.091 0.000 1.134 92 G CA -0.311 44.846 45.100 0.096 0.000 0.876 92 G HN 0.592 nan 8.290 nan 0.000 0.452 93 L N 3.275 124.529 121.223 0.052 0.000 2.372 93 L HA 0.837 5.176 4.340 -0.001 0.000 0.274 93 L C 0.369 177.245 176.870 0.011 0.000 0.988 93 L CA 0.760 55.617 54.840 0.028 0.000 0.833 93 L CB 1.189 43.232 42.059 -0.027 0.000 1.236 93 L HN 1.196 nan 8.230 nan 0.000 0.410 94 G N 2.611 111.434 108.800 0.039 0.000 2.247 94 G HA2 0.296 4.256 3.960 -0.001 0.000 0.229 94 G HA3 0.296 4.256 3.960 -0.001 0.000 0.229 94 G C -0.248 174.701 174.900 0.083 0.000 1.345 94 G CA -0.245 44.874 45.100 0.032 0.000 1.100 94 G HN 0.975 nan 8.290 nan 0.000 0.473 95 G N -0.891 107.953 108.800 0.073 0.000 2.508 95 G HA2 0.556 4.515 3.960 -0.001 0.000 0.278 95 G HA3 0.556 4.515 3.960 -0.001 0.000 0.278 95 G C 1.493 176.459 174.900 0.110 0.000 1.389 95 G CA 0.687 45.849 45.100 0.104 0.000 1.050 95 G HN 1.802 nan 8.290 nan 0.000 0.522 96 G N -0.640 108.234 108.800 0.123 0.000 2.450 96 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.220 96 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.220 96 G C 1.994 176.957 174.900 0.105 0.000 1.130 96 G CA 1.594 46.767 45.100 0.121 0.000 0.760 96 G HN 0.501 nan 8.290 nan 0.000 0.557 97 S N 1.048 116.803 115.700 0.092 0.000 2.343 97 S HA 0.005 4.474 4.470 -0.001 0.000 0.219 97 S C -0.959 173.715 174.600 0.124 0.000 1.033 97 S CA 0.814 59.073 58.200 0.099 0.000 1.014 97 S CB -0.665 62.577 63.200 0.069 0.000 0.915 97 S HN 0.373 nan 8.310 nan 0.000 0.435 101 F N 2.574 122.531 119.950 0.011 0.000 2.126 101 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 101 F C 2.182 177.969 175.800 -0.022 0.000 1.096 101 F CA 2.244 60.249 58.000 0.007 0.000 1.255 101 F CB -0.057 38.974 39.000 0.053 0.000 0.997 101 F HN 0.046 nan 8.300 nan 0.000 0.479 102 A N 0.020 122.981 122.820 0.235 0.000 1.908 102 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 102 A C 2.223 179.810 177.584 0.006 0.000 1.181 102 A CA 1.961 54.068 52.037 0.116 0.000 0.627 102 A CB -0.644 18.421 19.000 0.107 0.000 0.818 102 A HN 0.464 nan 8.150 nan 0.000 0.445 103 K N -0.350 120.032 120.400 -0.030 0.000 2.057 103 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 103 K C 2.349 178.861 176.600 -0.146 0.000 1.050 103 K CA 1.080 57.303 56.287 -0.106 0.000 0.935 103 K CB -0.328 32.083 32.500 -0.149 0.000 0.715 103 K HN 0.433 nan 8.250 nan 0.000 0.439 104 A N 1.129 123.843 122.820 -0.177 0.000 1.877 104 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 104 A C 2.396 179.848 177.584 -0.220 0.000 1.186 104 A CA 1.413 53.308 52.037 -0.236 0.000 0.620 104 A CB -0.709 18.103 19.000 -0.313 0.000 0.822 104 A HN 0.070 nan 8.150 nan 0.000 0.443 105 V N -0.112 119.655 119.914 -0.245 0.000 2.407 105 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 105 V C 3.013 179.066 176.094 -0.069 0.000 1.055 105 V CA 1.794 63.982 62.300 -0.187 0.000 1.049 105 V CB -1.118 30.591 31.823 -0.191 0.000 0.662 105 V HN 0.615 nan 8.190 nan 0.000 0.455 106 A N -0.341 122.460 122.820 -0.032 0.000 1.972 106 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 106 A C 2.351 180.004 177.584 0.116 0.000 1.169 106 A CA 1.978 54.050 52.037 0.058 0.000 0.635 106 A CB -0.476 18.576 19.000 0.087 0.000 0.810 106 A HN 0.367 nan 8.150 nan 0.000 0.446 107 V N -0.154 119.797 119.914 0.061 0.000 2.323 107 V HA -0.182 3.937 4.120 -0.001 0.000 0.244 107 V C 2.476 178.611 176.094 0.068 0.000 1.041 107 V CA 1.754 64.120 62.300 0.109 0.000 1.025 107 V CB -0.705 31.132 31.823 0.023 0.000 0.656 107 V HN 0.562 nan 8.190 nan 0.000 0.451 108 L N -0.582 120.639 121.223 -0.004 0.000 2.217 108 L HA -0.091 4.248 4.340 -0.001 0.000 0.211 108 L C 2.301 179.185 176.870 0.023 0.000 1.107 108 L CA 1.114 55.946 54.840 -0.014 0.000 0.783 108 L CB -0.443 41.572 42.059 -0.074 0.000 0.919 108 L HN 0.304 nan 8.230 nan 0.000 0.442 109 L N -0.260 120.990 121.223 0.044 0.000 2.217 109 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 109 L C 2.536 179.460 176.870 0.089 0.000 1.107 109 L CA 0.817 55.708 54.840 0.086 0.000 0.783 109 L CB -0.282 41.853 42.059 0.126 0.000 0.919 109 L HN 0.191 nan 8.230 nan 0.000 0.442 110 K N 0.467 120.922 120.400 0.093 0.000 2.128 110 K HA -0.000 4.319 4.320 -0.001 0.000 0.202 110 K C 0.751 177.390 176.600 0.066 0.000 1.050 110 K CA 0.828 57.165 56.287 0.083 0.000 0.966 110 K CB 0.338 32.906 32.500 0.114 0.000 0.759 110 K HN 0.007 nan 8.250 nan 0.000 0.454 111 E N 1.516 121.763 120.200 0.079 0.000 2.026 111 E HA 0.042 4.391 4.350 -0.001 0.000 0.253 111 E C -0.163 176.462 176.600 0.042 0.000 1.056 111 E CA -0.049 56.392 56.400 0.069 0.000 0.927 111 E CB 0.963 30.714 29.700 0.085 0.000 1.172 111 E HN 0.202 nan 8.360 nan 0.000 0.445 112 K N 0.612 121.032 120.400 0.034 0.000 2.362 112 K HA -0.068 4.251 4.320 -0.001 0.000 0.200 112 K C 0.684 177.295 176.600 0.018 0.000 1.046 112 K CA 0.756 57.058 56.287 0.025 0.000 0.952 112 K CB 0.356 32.870 32.500 0.023 0.000 0.753 112 K HN 0.189 nan 8.250 nan 0.000 0.466 113 D N 0.256 120.668 120.400 0.020 0.000 2.349 113 D HA 0.042 4.681 4.640 -0.001 0.000 0.214 113 D C 0.214 176.523 176.300 0.015 0.000 1.063 113 D CA 0.253 54.264 54.000 0.017 0.000 0.847 113 D CB 0.378 41.190 40.800 0.019 0.000 0.933 113 D HN 0.131 nan 8.370 nan 0.000 0.513 114 L N 1.299 122.530 121.223 0.013 0.000 2.395 114 L HA 0.171 4.510 4.340 -0.001 0.000 0.269 114 L C 1.138 178.002 176.870 -0.011 0.000 1.133 114 L CA -0.375 54.468 54.840 0.005 0.000 0.812 114 L CB 1.277 43.339 42.059 0.005 0.000 1.125 114 L HN -0.072 nan 8.230 nan 0.000 0.452 115 S N 1.053 116.746 115.700 -0.012 0.000 2.730 115 S HA 0.305 4.774 4.470 -0.001 0.000 0.284 115 S C 0.997 175.550 174.600 -0.079 0.000 1.153 115 S CA -0.916 57.267 58.200 -0.028 0.000 0.995 115 S CB 1.662 64.864 63.200 0.004 0.000 1.058 115 S HN 0.304 nan 8.310 nan 0.000 0.552 116 V N 0.895 120.719 119.914 -0.150 0.000 2.343 116 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 116 V C 2.817 178.748 176.094 -0.272 0.000 1.051 116 V CA 2.418 64.512 62.300 -0.344 0.000 1.036 116 V CB -1.334 30.093 31.823 -0.660 0.000 0.654 116 V HN 1.001 nan 8.190 nan 0.000 0.451 117 E N 0.681 120.833 120.200 -0.079 0.000 2.153 117 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 117 E C 1.736 178.443 176.600 0.179 0.000 0.988 117 E CA 1.367 57.854 56.400 0.146 0.000 0.811 117 E CB -0.374 29.434 29.700 0.180 0.000 0.746 117 E HN 0.583 nan 8.360 nan 0.000 0.466 118 D N -0.093 120.350 120.400 0.072 0.000 2.263 118 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 118 D C 1.776 178.094 176.300 0.030 0.000 0.971 118 D CA 0.539 54.573 54.000 0.056 0.000 0.867 118 D CB -0.085 40.728 40.800 0.022 0.000 0.929 118 D HN 0.315 nan 8.370 nan 0.000 0.492 119 L N -0.316 120.891 121.223 -0.026 0.000 2.261 119 L HA -0.187 4.152 4.340 -0.001 0.000 0.216 119 L C 1.693 178.399 176.870 -0.273 0.000 1.114 119 L CA 0.883 55.615 54.840 -0.181 0.000 0.777 119 L CB -0.394 41.464 42.059 -0.334 0.000 0.910 119 L HN 0.101 nan 8.230 nan 0.000 0.440 120 Y N -1.455 118.825 120.300 -0.034 0.000 2.511 120 Y HA 0.017 4.566 4.550 -0.001 0.000 0.279 120 Y C 0.903 176.805 175.900 0.004 0.000 1.157 120 Y CA -0.153 57.947 58.100 -0.000 0.000 1.300 120 Y CB 0.001 38.486 38.460 0.041 0.000 1.052 120 Y HN 0.026 nan 8.280 nan 0.000 0.529 121 D N 0.493 120.951 120.400 0.096 0.000 2.443 121 D HA 0.217 4.856 4.640 -0.001 0.000 0.221 121 D C 1.459 177.770 176.300 0.018 0.000 1.097 121 D CA 0.070 54.105 54.000 0.059 0.000 0.865 121 D CB 0.819 41.654 40.800 0.059 0.000 1.034 121 D HN 0.258 nan 8.370 nan 0.000 0.511 122 R N 2.986 123.491 120.500 0.009 0.000 2.117 122 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 122 R C 2.073 178.378 176.300 0.009 0.000 1.143 122 R CA 2.476 58.573 56.100 -0.005 0.000 0.968 122 R CB -1.739 28.558 30.300 -0.004 0.000 0.863 122 R HN 0.642 nan 8.270 nan 0.000 0.444 123 E N 1.509 121.718 120.200 0.014 0.000 2.209 123 E HA -0.159 4.190 4.350 -0.001 0.000 0.196 123 E C 2.090 178.700 176.600 0.016 0.000 0.993 123 E CA 1.503 57.911 56.400 0.014 0.000 0.819 123 E CB -0.395 29.314 29.700 0.015 0.000 0.745 123 E HN 0.764 nan 8.360 nan 0.000 0.477 124 K N -0.511 119.901 120.400 0.021 0.000 2.305 124 K HA 0.107 4.427 4.320 -0.001 0.000 0.199 124 K C 0.555 177.176 176.600 0.036 0.000 1.047 124 K CA 0.409 56.712 56.287 0.026 0.000 0.976 124 K CB 0.673 33.188 32.500 0.026 0.000 0.765 124 K HN 0.284 nan 8.250 nan 0.000 0.474 125 V N 2.609 122.547 119.914 0.040 0.000 2.276 125 V HA 0.062 4.181 4.120 -0.001 0.000 0.249 125 V C 1.191 177.380 176.094 0.157 0.000 1.160 125 V CA 0.378 62.732 62.300 0.091 0.000 1.042 125 V CB 0.378 32.217 31.823 0.027 0.000 1.224 125 V HN 0.262 nan 8.190 nan 0.000 0.496 126 K N 2.595 123.039 120.400 0.074 0.000 2.214 126 K HA 0.215 4.534 4.320 -0.001 0.000 0.201 126 K C 0.690 177.034 176.600 -0.427 0.000 1.049 126 K CA 0.793 56.980 56.287 -0.167 0.000 0.978 126 K CB 0.025 32.321 32.500 -0.341 0.000 0.842 126 K HN 0.755 nan 8.250 nan 0.000 0.474 127 H N -2.397 116.681 119.070 0.013 0.000 2.865 127 H HA 0.655 5.210 4.556 -0.001 0.000 0.372 127 H C -1.247 174.129 175.328 0.081 0.000 1.173 127 H CA -0.565 55.330 56.048 -0.255 0.000 1.147 127 H CB 1.671 31.329 29.762 -0.173 0.000 1.805 127 H HN 0.598 nan 8.280 nan 0.000 0.553 128 W N 0.322 121.709 121.300 0.145 0.000 3.153 128 W HA 0.479 5.138 4.660 -0.001 0.000 0.316 128 W C -2.370 174.196 176.519 0.078 0.000 1.255 128 W CA -1.137 56.253 57.345 0.076 0.000 1.192 128 W CB 0.390 29.869 29.460 0.032 0.000 1.400 128 W HN 0.335 nan 8.180 nan 0.000 0.568 129 L N 2.989 124.403 121.223 0.318 0.000 2.439 129 L HA 0.355 4.695 4.340 -0.001 0.000 0.269 129 L C -1.671 175.419 176.870 0.367 0.000 1.179 129 L CA -1.675 53.324 54.840 0.264 0.000 0.828 129 L CB 0.227 42.421 42.059 0.225 0.000 1.106 129 L HN 0.088 nan 8.230 nan 0.000 0.467 130 P HA 0.078 nan 4.420 nan 0.000 0.269 130 P C -0.837 176.616 177.300 0.255 0.000 1.209 130 P CA -0.116 63.146 63.100 0.270 0.000 0.776 130 P CB 0.757 32.548 31.700 0.152 0.000 0.876 131 V N 3.372 123.391 119.914 0.175 0.000 2.555 131 V HA 0.350 4.469 4.120 -0.001 0.000 0.302 131 V C 0.025 176.212 176.094 0.155 0.000 1.038 131 V CA -0.666 61.730 62.300 0.161 0.000 0.887 131 V CB 2.332 34.199 31.823 0.074 0.000 0.991 131 V HN 0.211 nan 8.190 nan 0.000 0.434 132 V N 3.929 123.989 119.914 0.243 0.000 2.459 132 V HA 0.574 4.693 4.120 -0.001 0.000 0.295 132 V C -0.429 175.813 176.094 0.247 0.000 1.029 132 V CA -0.641 61.834 62.300 0.292 0.000 0.874 132 V CB 1.942 34.029 31.823 0.439 0.000 0.985 132 V HN 0.831 nan 8.190 nan 0.000 0.438 133 E N 4.605 124.939 120.200 0.223 0.000 2.199 133 E HA 0.569 4.918 4.350 -0.001 0.000 0.269 133 E C -1.048 175.702 176.600 0.249 0.000 0.899 133 E CA -0.444 56.069 56.400 0.188 0.000 0.772 133 E CB 2.932 32.702 29.700 0.118 0.000 1.155 133 E HN 0.534 nan 8.360 nan 0.000 0.408 134 I N 4.157 124.868 120.570 0.235 0.000 2.595 134 I HA 0.197 4.366 4.170 -0.001 0.000 0.275 134 I C -2.315 173.953 176.117 0.252 0.000 1.092 134 I CA -1.966 59.500 61.300 0.277 0.000 1.145 134 I CB 1.544 39.692 38.000 0.247 0.000 1.276 134 I HN 0.022 nan 8.210 nan 0.000 0.497 135 P HA 0.128 nan 4.420 nan 0.000 0.274 135 P C 0.442 177.986 177.300 0.407 0.000 1.231 135 P CA 0.038 63.334 63.100 0.327 0.000 0.790 135 P CB 1.252 33.163 31.700 0.352 0.000 0.951 136 T N -3.210 111.498 114.554 0.255 0.000 3.144 136 T HA 0.200 4.550 4.350 -0.001 0.000 0.290 136 T C 0.401 175.123 174.700 0.036 0.000 0.966 136 T CA -0.114 62.060 62.100 0.123 0.000 0.907 136 T CB -0.590 68.305 68.868 0.044 0.000 1.152 136 T HN 0.558 nan 8.240 nan 0.000 0.532 137 T N -1.006 113.633 114.554 0.141 0.000 2.916 137 T HA 0.798 5.147 4.350 -0.001 0.000 0.292 137 T C -0.628 174.225 174.700 0.256 0.000 1.064 137 T CA -0.638 61.531 62.100 0.115 0.000 1.011 137 T CB 1.972 70.912 68.868 0.119 0.000 1.152 137 T HN 0.396 nan 8.240 nan 0.000 0.510 138 A N 0.572 123.517 122.820 0.209 0.000 3.258 138 A HA 0.857 5.176 4.320 -0.001 0.000 0.318 138 A C 0.424 178.139 177.584 0.218 0.000 0.990 138 A CA -0.094 52.135 52.037 0.319 0.000 0.885 138 A CB -0.369 18.801 19.000 0.283 0.000 1.090 138 A HN 1.858 nan 8.150 nan 0.000 0.479 139 G N -0.792 108.127 108.800 0.197 0.000 2.339 139 G HA2 0.405 4.364 3.960 -0.001 0.000 0.302 139 G HA3 0.405 4.364 3.960 -0.001 0.000 0.302 139 G C 0.362 175.401 174.900 0.232 0.000 1.425 139 G CA 0.430 45.672 45.100 0.236 0.000 0.899 139 G HN 0.889 nan 8.290 nan 0.000 0.619 140 T N -2.438 112.276 114.554 0.268 0.000 3.043 140 T HA 0.373 4.722 4.350 -0.001 0.000 0.263 140 T C 2.165 177.097 174.700 0.385 0.000 1.094 140 T CA 1.600 63.921 62.100 0.369 0.000 1.127 140 T CB 0.006 69.054 68.868 0.300 0.000 0.905 140 T HN 2.723 nan 8.240 nan 0.000 0.490 141 G N 0.889 109.845 108.800 0.260 0.000 2.166 141 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 141 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 141 G C 1.015 175.977 174.900 0.103 0.000 0.986 141 G CA 0.896 46.100 45.100 0.173 0.000 0.683 141 G HN 0.696 nan 8.290 nan 0.000 0.527 142 S N 0.495 116.266 115.700 0.117 0.000 2.442 142 S HA -0.125 4.344 4.470 -0.001 0.000 0.236 142 S C 2.308 176.917 174.600 0.015 0.000 1.007 142 S CA 1.731 59.966 58.200 0.059 0.000 0.965 142 S CB -0.226 63.026 63.200 0.086 0.000 0.773 142 S HN 0.813 nan 8.310 nan 0.000 0.504 143 E N 1.112 121.337 120.200 0.043 0.000 2.333 143 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 143 E C 1.270 177.871 176.600 0.002 0.000 1.007 143 E CA 1.375 57.793 56.400 0.030 0.000 0.845 143 E CB -0.394 29.333 29.700 0.044 0.000 0.766 143 E HN 0.600 nan 8.360 nan 0.000 0.507 144 V N -1.191 118.721 119.914 -0.004 0.000 3.078 144 V HA 0.346 4.465 4.120 -0.001 0.000 0.344 144 V C 0.255 176.358 176.094 0.013 0.000 1.409 144 V CA 0.008 62.322 62.300 0.024 0.000 1.146 144 V CB -0.247 31.580 31.823 0.007 0.000 1.126 144 V HN 0.241 nan 8.190 nan 0.000 0.513 145 T N -2.659 111.781 114.554 -0.192 0.000 2.916 145 T HA 0.678 5.027 4.350 -0.001 0.000 0.292 145 T C -2.633 171.509 174.700 -0.929 0.000 1.064 145 T CA -1.604 60.139 62.100 -0.595 0.000 1.011 145 T CB 2.596 71.157 68.868 -0.511 0.000 1.152 145 T HN 0.059 nan 8.240 nan 0.000 0.510 146 P HA 0.213 nan 4.420 nan 0.000 0.262 146 P C -0.714 176.158 177.300 -0.713 0.000 1.304 146 P CA -0.194 62.221 63.100 -1.142 0.000 0.859 146 P CB -0.262 30.650 31.700 -1.313 0.000 1.310 147 Y N 0.060 120.148 120.300 -0.354 0.000 2.307 147 Y HA 0.529 5.079 4.550 -0.001 0.000 0.324 147 Y C 1.143 176.935 175.900 -0.180 0.000 1.238 147 Y CA -1.096 56.859 58.100 -0.242 0.000 1.280 147 Y CB 0.824 39.176 38.460 -0.180 0.000 1.248 147 Y HN -0.210 nan 8.280 nan 0.000 0.508 148 S N 3.112 118.820 115.700 0.013 0.000 2.614 148 S HA 0.661 5.130 4.470 -0.001 0.000 0.288 148 S C -1.590 173.024 174.600 0.024 0.000 1.137 148 S CA -0.701 57.489 58.200 -0.016 0.000 0.992 148 S CB 0.155 63.291 63.200 -0.105 0.000 1.026 148 S HN 0.431 nan 8.310 nan 0.000 0.486 149 I N 6.047 126.652 120.570 0.060 0.000 2.330 149 I HA 0.472 4.641 4.170 -0.001 0.000 0.289 149 I C -0.424 175.738 176.117 0.074 0.000 1.001 149 I CA -0.471 60.867 61.300 0.064 0.000 1.193 149 I CB 0.732 38.747 38.000 0.024 0.000 1.345 149 I HN 0.595 nan 8.210 nan 0.000 0.461 150 L N 4.883 126.201 121.223 0.158 0.000 2.323 150 L HA 0.584 4.924 4.340 -0.001 0.000 0.265 150 L C 0.197 177.173 176.870 0.177 0.000 1.012 150 L CA -0.684 54.293 54.840 0.228 0.000 0.820 150 L CB 2.308 44.589 42.059 0.370 0.000 1.334 150 L HN 0.419 nan 8.230 nan 0.000 0.427 151 T N 0.352 114.982 114.554 0.126 0.000 2.744 151 T HA 0.265 4.614 4.350 -0.001 0.000 0.291 151 T C -0.425 174.146 174.700 -0.215 0.000 0.957 151 T CA -0.696 61.374 62.100 -0.049 0.000 1.002 151 T CB 0.799 69.643 68.868 -0.039 0.000 0.919 151 T HN 0.618 nan 8.240 nan 0.000 0.468 152 D N 3.353 123.425 120.400 -0.545 0.000 2.377 152 D HA 0.195 4.834 4.640 -0.001 0.000 0.245 152 D C -1.814 174.120 176.300 -0.610 0.000 1.196 152 D CA -2.282 50.999 54.000 -1.198 0.000 0.962 152 D CB 0.254 40.369 40.800 -1.141 0.000 1.127 152 D HN 0.101 nan 8.370 nan 0.000 0.471 153 P HA -0.082 nan 4.420 nan 0.000 0.221 153 P C 0.796 177.995 177.300 -0.169 0.000 1.145 153 P CA 0.829 63.787 63.100 -0.237 0.000 0.795 153 P CB 0.112 31.717 31.700 -0.158 0.000 0.775 154 E N -1.818 118.264 120.200 -0.197 0.000 2.481 154 E HA 0.235 4.584 4.350 -0.001 0.000 0.195 154 E C 1.612 178.150 176.600 -0.105 0.000 1.047 154 E CA 0.665 56.990 56.400 -0.125 0.000 0.867 154 E CB -0.971 28.659 29.700 -0.116 0.000 0.858 154 E HN 0.461 nan 8.360 nan 0.000 0.513 155 G N 1.303 110.021 108.800 -0.137 0.000 2.134 155 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.209 155 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.209 155 G C -0.189 174.649 174.900 -0.104 0.000 0.993 155 G CA -0.112 44.930 45.100 -0.097 0.000 0.669 155 G HN 0.336 nan 8.290 nan 0.000 0.519 156 N N 0.934 119.544 118.700 -0.151 0.000 2.425 156 N HA 0.334 5.073 4.740 -0.001 0.000 0.268 156 N C 0.009 175.396 175.510 -0.205 0.000 0.991 156 N CA -0.320 52.645 53.050 -0.141 0.000 0.931 156 N CB 1.360 39.780 38.487 -0.112 0.000 1.130 156 N HN 0.302 nan 8.380 nan 0.000 0.493 157 K N 2.209 122.446 120.400 -0.271 0.000 2.412 157 K HA 0.219 4.539 4.320 -0.001 0.000 0.281 157 K C -0.030 176.299 176.600 -0.452 0.000 1.027 157 K CA 0.252 56.268 56.287 -0.452 0.000 0.989 157 K CB 0.812 32.808 32.500 -0.841 0.000 0.935 157 K HN 0.319 nan 8.250 nan 0.000 0.475 158 R N 1.008 121.380 120.500 -0.212 0.000 2.533 158 R HA 0.278 4.618 4.340 -0.001 0.000 0.288 158 R C -0.541 175.921 176.300 0.270 0.000 1.039 158 R CA -0.800 55.320 56.100 0.034 0.000 0.909 158 R CB 2.087 32.361 30.300 -0.042 0.000 1.195 158 R HN 0.731 nan 8.270 nan 0.000 0.438 159 G N 1.346 110.325 108.800 0.300 0.000 2.367 159 G HA2 0.509 4.468 3.960 -0.001 0.000 0.314 159 G HA3 0.509 4.468 3.960 -0.001 0.000 0.314 159 G C -0.042 174.960 174.900 0.170 0.000 1.130 159 G CA -0.424 44.811 45.100 0.224 0.000 0.864 159 G HN 0.756 nan 8.290 nan 0.000 0.486 160 C N -0.403 118.823 119.300 -0.123 0.000 2.667 160 C HA 0.887 5.346 4.460 -0.001 0.000 0.323 160 C C 0.273 175.172 174.990 -0.152 0.000 1.214 160 C CA -0.893 57.922 59.018 -0.338 0.000 1.721 160 C CB 1.286 28.454 27.740 -0.954 0.000 2.275 160 C HN 0.623 nan 8.230 nan 0.000 0.491 161 T N 3.054 117.527 114.554 -0.134 0.000 2.756 161 T HA 0.581 4.930 4.350 -0.001 0.000 0.290 161 T C -0.102 174.451 174.700 -0.246 0.000 0.985 161 T CA -0.028 62.008 62.100 -0.107 0.000 0.955 161 T CB 0.254 69.103 68.868 -0.033 0.000 0.930 161 T HN 0.567 nan 8.240 nan 0.000 0.451 165 P HA 0.081 nan 4.420 nan 0.000 0.266 165 P C 0.525 177.793 177.300 -0.053 0.000 1.195 165 P CA 0.045 63.138 63.100 -0.010 0.000 0.768 165 P CB 1.034 32.734 31.700 0.001 0.000 0.838 166 V N 2.921 122.756 119.914 -0.130 0.000 2.379 166 V HA -0.092 4.028 4.120 -0.001 0.000 0.245 166 V C -0.211 175.578 176.094 -0.508 0.000 1.044 166 V CA 1.690 63.760 62.300 -0.383 0.000 1.036 166 V CB -0.436 31.055 31.823 -0.553 0.000 0.664 166 V HN 0.375 nan 8.190 nan 0.000 0.453 167 Y N -0.578 119.703 120.300 -0.031 0.000 2.477 167 Y HA 0.782 5.331 4.550 -0.001 0.000 0.347 167 Y C -0.007 175.766 175.900 -0.212 0.000 0.981 167 Y CA -0.843 57.167 58.100 -0.149 0.000 1.033 167 Y CB 1.604 39.998 38.460 -0.110 0.000 1.245 167 Y HN 0.084 nan 8.280 nan 0.000 0.455 168 A N 2.973 125.677 122.820 -0.194 0.000 2.343 168 A HA 0.858 5.177 4.320 -0.001 0.000 0.316 168 A C -1.857 175.544 177.584 -0.305 0.000 1.104 168 A CA -0.579 51.368 52.037 -0.151 0.000 0.768 168 A CB 0.390 19.346 19.000 -0.074 0.000 1.213 168 A HN 0.541 nan 8.150 nan 0.000 0.456 169 F N 2.020 122.083 119.950 0.189 0.000 2.445 169 F HA 0.514 5.041 4.527 -0.001 0.000 0.348 169 F C -0.500 175.350 175.800 0.083 0.000 1.125 169 F CA -0.451 57.645 58.000 0.160 0.000 0.983 169 F CB 1.852 40.928 39.000 0.126 0.000 1.198 169 F HN 0.296 nan 8.300 nan 0.000 0.436 170 L N 3.896 125.182 121.223 0.106 0.000 2.295 170 L HA 0.379 4.718 4.340 -0.001 0.000 0.281 170 L C -0.506 176.201 176.870 -0.272 0.000 1.018 170 L CA -0.178 54.586 54.840 -0.126 0.000 0.841 170 L CB 0.884 42.653 42.059 -0.483 0.000 1.218 170 L HN 0.417 nan 8.230 nan 0.000 0.424 171 D N 5.408 125.726 120.400 -0.136 0.000 2.427 171 D HA 0.275 4.915 4.640 -0.001 0.000 0.226 171 D C -1.715 174.281 176.300 -0.506 0.000 1.076 171 D CA -1.948 51.748 54.000 -0.507 0.000 0.849 171 D CB 2.232 42.446 40.800 -0.977 0.000 1.052 171 D HN 0.182 nan 8.370 nan 0.000 0.515 172 P HA -0.112 nan 4.420 nan 0.000 0.222 172 P C 1.093 177.828 177.300 -0.941 0.000 1.147 172 P CA 0.563 63.378 63.100 -0.474 0.000 0.790 172 P CB 0.472 32.129 31.700 -0.072 0.000 0.780 173 R N -1.150 118.790 120.500 -0.933 0.000 2.120 173 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 173 R C 2.281 178.173 176.300 -0.680 0.000 1.123 173 R CA 1.203 56.647 56.100 -1.094 0.000 0.975 173 R CB -0.798 29.198 30.300 -0.508 0.000 0.866 173 R HN 0.246 nan 8.270 nan 0.000 0.446 174 Y N 0.528 120.536 120.300 -0.488 0.000 2.421 174 Y HA -0.132 4.417 4.550 -0.001 0.000 0.292 174 Y C 2.628 178.329 175.900 -0.331 0.000 1.136 174 Y CA 1.252 59.161 58.100 -0.319 0.000 1.255 174 Y CB -1.046 37.286 38.460 -0.213 0.000 0.991 174 Y HN 0.166 nan 8.280 nan 0.000 0.552 175 T N -3.913 110.421 114.554 -0.367 0.000 3.100 175 T HA -0.083 4.266 4.350 -0.001 0.000 0.253 175 T C 1.380 176.077 174.700 -0.005 0.000 1.118 175 T CA 0.374 62.321 62.100 -0.255 0.000 1.058 175 T CB -0.612 67.992 68.868 -0.440 0.000 0.953 175 T HN 0.128 nan 8.240 nan 0.000 0.515 176 Y N 3.461 123.719 120.300 -0.071 0.000 2.421 176 Y HA 0.148 4.697 4.550 -0.001 0.000 0.292 176 Y C 2.007 177.893 175.900 -0.023 0.000 1.136 176 Y CA -0.523 57.553 58.100 -0.039 0.000 1.255 176 Y CB -1.103 37.342 38.460 -0.025 0.000 0.991 176 Y HN 0.450 nan 8.280 nan 0.000 0.552 180 D N 1.219 121.621 120.400 0.003 0.000 2.123 180 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 180 D C 1.612 177.909 176.300 -0.004 0.000 0.992 180 D CA 1.876 55.875 54.000 -0.001 0.000 0.833 180 D CB -0.219 40.577 40.800 -0.008 0.000 0.954 180 D HN 0.777 nan 8.370 nan 0.000 0.455 181 E N -0.072 120.125 120.200 -0.005 0.000 2.077 181 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 181 E C 2.056 178.654 176.600 -0.004 0.000 0.989 181 E CA 0.500 56.894 56.400 -0.009 0.000 0.800 181 E CB -0.075 29.620 29.700 -0.007 0.000 0.746 181 E HN 0.111 nan 8.360 nan 0.000 0.452 182 L N 0.785 122.012 121.223 0.005 0.000 2.093 182 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 182 L C 2.239 179.122 176.870 0.021 0.000 1.085 182 L CA 1.836 56.684 54.840 0.014 0.000 0.755 182 L CB -0.588 41.482 42.059 0.018 0.000 0.904 182 L HN 0.090 nan 8.230 nan 0.000 0.435 183 T N -0.139 114.427 114.554 0.020 0.000 2.746 183 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 183 T C 1.775 176.490 174.700 0.025 0.000 1.039 183 T CA 1.725 63.843 62.100 0.030 0.000 1.142 183 T CB -0.397 68.488 68.868 0.029 0.000 0.866 183 T HN 0.322 nan 8.240 nan 0.000 0.444 184 L N 1.020 122.246 121.223 0.004 0.000 1.994 184 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 184 L C 2.596 179.455 176.870 -0.017 0.000 1.071 184 L CA 2.045 56.877 54.840 -0.014 0.000 0.745 184 L CB -1.134 40.904 42.059 -0.036 0.000 0.892 184 L HN 0.170 nan 8.230 nan 0.000 0.431 185 S N -1.445 114.244 115.700 -0.018 0.000 2.356 185 S HA -0.197 4.272 4.470 -0.001 0.000 0.223 185 S C 2.057 176.651 174.600 -0.009 0.000 1.032 185 S CA 1.885 60.069 58.200 -0.028 0.000 1.005 185 S CB -0.674 62.516 63.200 -0.017 0.000 0.867 185 S HN 0.809 nan 8.310 nan 0.000 0.449 186 T N -1.270 113.300 114.554 0.027 0.000 2.821 186 T HA 0.067 4.416 4.350 -0.001 0.000 0.267 186 T C 1.955 176.687 174.700 0.054 0.000 1.046 186 T CA 1.418 63.553 62.100 0.057 0.000 1.139 186 T CB -1.122 67.798 68.868 0.088 0.000 0.871 186 T HN 0.380 nan 8.240 nan 0.000 0.454 187 G N 0.792 109.624 108.800 0.054 0.000 2.422 187 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.218 187 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.218 187 G C 1.587 176.516 174.900 0.050 0.000 1.140 187 G CA 0.780 45.925 45.100 0.075 0.000 0.775 187 G HN 0.496 nan 8.290 nan 0.000 0.545 188 V N 0.821 120.736 119.914 0.001 0.000 2.871 188 V HA -0.075 4.044 4.120 -0.001 0.000 0.256 188 V C 2.401 178.429 176.094 -0.110 0.000 1.082 188 V CA 1.769 64.045 62.300 -0.041 0.000 1.105 188 V CB 0.054 31.831 31.823 -0.077 0.000 0.713 188 V HN 0.309 nan 8.190 nan 0.000 0.473 189 D N 0.880 121.200 120.400 -0.133 0.000 2.097 189 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 189 D C 2.205 178.271 176.300 -0.390 0.000 0.989 189 D CA 1.637 55.478 54.000 -0.265 0.000 0.827 189 D CB -0.066 40.658 40.800 -0.127 0.000 0.966 189 D HN 0.343 nan 8.370 nan 0.000 0.456 190 A N 0.661 123.394 122.820 -0.144 0.000 1.883 190 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 190 A C 2.452 180.054 177.584 0.030 0.000 1.186 190 A CA 1.485 53.513 52.037 -0.015 0.000 0.624 190 A CB -1.077 17.986 19.000 0.105 0.000 0.822 190 A HN 0.424 nan 8.150 nan 0.000 0.444 191 L N -0.299 120.946 121.223 0.036 0.000 2.013 191 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 191 L C 2.578 179.464 176.870 0.027 0.000 1.073 191 L CA 2.208 57.090 54.840 0.070 0.000 0.753 191 L CB -0.260 41.822 42.059 0.039 0.000 0.890 191 L HN 0.356 nan 8.230 nan 0.000 0.432 192 S N -1.316 114.355 115.700 -0.048 0.000 2.382 192 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 192 S C 1.612 176.282 174.600 0.117 0.000 1.027 192 S CA 1.322 59.512 58.200 -0.017 0.000 0.991 192 S CB -0.628 62.525 63.200 -0.079 0.000 0.823 192 S HN 0.639 nan 8.310 nan 0.000 0.469 193 H N 0.935 120.062 119.070 0.095 0.000 2.353 193 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 193 H C 2.498 177.885 175.328 0.099 0.000 1.090 193 H CA 0.906 57.016 56.048 0.103 0.000 1.327 193 H CB -0.124 29.711 29.762 0.122 0.000 1.383 193 H HN 0.445 nan 8.280 nan 0.000 0.508 194 A N 0.611 123.572 122.820 0.234 0.000 1.877 194 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 194 A C 2.613 180.303 177.584 0.176 0.000 1.186 194 A CA 1.470 53.614 52.037 0.178 0.000 0.620 194 A CB -0.749 18.340 19.000 0.149 0.000 0.822 194 A HN 0.193 nan 8.150 nan 0.000 0.443 195 V N 0.133 120.144 119.914 0.162 0.000 2.270 195 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 195 V C 2.426 178.623 176.094 0.172 0.000 1.043 195 V CA 2.256 64.655 62.300 0.164 0.000 1.014 195 V CB -0.896 30.979 31.823 0.087 0.000 0.645 195 V HN 0.631 nan 8.190 nan 0.000 0.447 196 E N 0.297 120.579 120.200 0.135 0.000 2.085 196 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 196 E C 2.295 178.960 176.600 0.110 0.000 0.994 196 E CA 1.306 57.772 56.400 0.111 0.000 0.801 196 E CB -0.487 29.274 29.700 0.103 0.000 0.743 196 E HN 0.655 nan 8.360 nan 0.000 0.453 197 G N 0.411 109.290 108.800 0.132 0.000 2.402 197 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 197 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 197 G C 1.383 176.362 174.900 0.132 0.000 1.162 197 G CA 0.662 45.830 45.100 0.113 0.000 0.777 197 G HN 0.259 nan 8.290 nan 0.000 0.539 198 Y N 0.986 121.311 120.300 0.040 0.000 2.224 198 Y HA 0.041 4.590 4.550 -0.001 0.000 0.289 198 Y C 2.379 178.293 175.900 0.024 0.000 1.146 198 Y CA 1.222 59.337 58.100 0.026 0.000 1.182 198 Y CB -0.028 38.453 38.460 0.036 0.000 0.983 198 Y HN 0.103 nan 8.280 nan 0.000 0.524 199 L N -0.811 120.449 121.223 0.062 0.000 2.509 199 L HA 0.039 4.379 4.340 -0.001 0.000 0.222 199 L C 1.359 178.215 176.870 -0.023 0.000 1.123 199 L CA 0.257 55.089 54.840 -0.012 0.000 0.856 199 L CB -0.395 41.711 42.059 0.078 0.000 0.985 199 L HN 0.024 nan 8.230 nan 0.000 0.456 200 S N 0.156 115.853 115.700 -0.005 0.000 2.573 200 S HA 0.033 4.503 4.470 -0.001 0.000 0.277 200 S C 1.426 176.017 174.600 -0.015 0.000 1.346 200 S CA -0.286 57.915 58.200 0.002 0.000 1.034 200 S CB 0.825 64.031 63.200 0.009 0.000 0.879 200 S HN 0.222 nan 8.310 nan 0.000 0.528 201 R N 2.024 122.526 120.500 0.003 0.000 2.193 201 R HA -0.007 4.332 4.340 -0.001 0.000 0.229 201 R C 1.348 177.652 176.300 0.006 0.000 1.110 201 R CA 1.145 57.247 56.100 0.004 0.000 0.988 201 R CB -0.108 30.205 30.300 0.021 0.000 0.871 201 R HN 0.604 nan 8.270 nan 0.000 0.458 202 K N 0.681 121.086 120.400 0.009 0.000 2.437 202 K HA 0.067 4.386 4.320 -0.001 0.000 0.198 202 K C 0.412 177.022 176.600 0.016 0.000 1.024 202 K CA -0.142 56.160 56.287 0.025 0.000 1.148 202 K CB 0.592 33.110 32.500 0.030 0.000 0.860 202 K HN -0.044 nan 8.250 nan 0.000 0.515 203 S N 1.738 117.426 115.700 -0.020 0.000 2.558 203 S HA -0.021 4.448 4.470 -0.001 0.000 0.291 203 S C 0.224 174.775 174.600 -0.082 0.000 1.306 203 S CA -0.012 58.154 58.200 -0.056 0.000 1.056 203 S CB 0.350 63.475 63.200 -0.126 0.000 0.836 203 S HN 0.378 nan 8.310 nan 0.000 0.504 204 T N 2.214 116.685 114.554 -0.138 0.000 2.887 204 T HA 0.608 4.957 4.350 -0.001 0.000 0.292 204 T C -2.451 171.986 174.700 -0.438 0.000 1.087 204 T CA -1.773 60.119 62.100 -0.348 0.000 1.009 204 T CB 1.367 70.039 68.868 -0.328 0.000 1.203 204 T HN 0.310 nan 8.240 nan 0.000 0.518 205 P HA 0.042 nan 4.420 nan 0.000 0.215 205 P C -1.497 175.588 177.300 -0.359 0.000 1.157 205 P CA 1.328 64.131 63.100 -0.495 0.000 0.868 205 P CB -1.102 30.272 31.700 -0.543 0.000 0.788 206 P HA -0.122 nan 4.420 nan 0.000 0.217 206 P C 1.731 178.991 177.300 -0.067 0.000 1.150 206 P CA 1.832 64.791 63.100 -0.235 0.000 0.832 206 P CB -0.635 30.896 31.700 -0.283 0.000 0.787 207 S N -0.926 114.764 115.700 -0.017 0.000 2.383 207 S HA -0.143 4.326 4.470 -0.001 0.000 0.227 207 S C 1.705 176.340 174.600 0.058 0.000 1.026 207 S CA 1.237 59.474 58.200 0.060 0.000 0.981 207 S CB -1.304 61.941 63.200 0.074 0.000 0.818 207 S HN -0.004 nan 8.310 nan 0.000 0.472 208 D N 2.541 122.960 120.400 0.031 0.000 2.117 208 D HA 0.057 4.696 4.640 -0.001 0.000 0.197 208 D C 2.312 178.664 176.300 0.087 0.000 0.987 208 D CA 1.479 55.568 54.000 0.149 0.000 0.829 208 D CB -0.752 40.118 40.800 0.118 0.000 0.961 208 D HN 0.536 nan 8.370 nan 0.000 0.460 209 A N 0.592 123.414 122.820 0.003 0.000 1.883 209 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 209 A C 2.391 179.961 177.584 -0.023 0.000 1.186 209 A CA 1.114 53.135 52.037 -0.026 0.000 0.624 209 A CB -0.851 18.112 19.000 -0.062 0.000 0.822 209 A HN 0.229 nan 8.150 nan 0.000 0.444 210 L N -0.899 120.321 121.223 -0.004 0.000 2.093 210 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 210 L C 3.067 179.945 176.870 0.014 0.000 1.085 210 L CA 1.015 55.859 54.840 0.007 0.000 0.755 210 L CB -0.515 41.569 42.059 0.041 0.000 0.904 210 L HN 0.431 nan 8.230 nan 0.000 0.435 211 A N 0.255 123.097 122.820 0.037 0.000 1.898 211 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 211 A C 2.233 179.776 177.584 -0.068 0.000 1.181 211 A CA 1.377 53.434 52.037 0.034 0.000 0.620 211 A CB -0.611 18.460 19.000 0.117 0.000 0.819 211 A HN 0.329 nan 8.150 nan 0.000 0.442 212 I N -0.659 119.833 120.570 -0.130 0.000 2.226 212 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 212 I C 2.560 178.588 176.117 -0.150 0.000 1.100 212 I CA 1.831 63.000 61.300 -0.219 0.000 1.374 212 I CB -0.248 37.635 38.000 -0.195 0.000 1.057 212 I HN 0.414 nan 8.210 nan 0.000 0.413 213 E N 1.644 121.787 120.200 -0.094 0.000 2.077 213 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 213 E C 1.249 177.810 176.600 -0.064 0.000 0.989 213 E CA 1.033 57.386 56.400 -0.078 0.000 0.800 213 E CB -0.140 29.524 29.700 -0.060 0.000 0.746 213 E HN 0.436 nan 8.360 nan 0.000 0.452 217 I N 1.969 122.500 120.570 -0.066 0.000 2.226 217 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 217 I C 2.197 178.329 176.117 0.024 0.000 1.100 217 I CA 1.594 62.885 61.300 -0.014 0.000 1.374 217 I CB -0.157 37.845 38.000 0.003 0.000 1.057 217 I HN 0.147 nan 8.210 nan 0.000 0.413 218 I N -0.242 120.359 120.570 0.052 0.000 2.252 218 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 218 I C 2.702 178.925 176.117 0.177 0.000 1.102 218 I CA 1.327 62.718 61.300 0.152 0.000 1.385 218 I CB -0.723 37.421 38.000 0.240 0.000 1.064 218 I HN 0.358 nan 8.210 nan 0.000 0.414 219 H N 1.819 120.823 119.070 -0.110 0.000 2.352 219 H HA -0.229 4.326 4.556 -0.001 0.000 0.299 219 H C 2.396 177.729 175.328 0.008 0.000 1.097 219 H CA 1.961 57.867 56.048 -0.235 0.000 1.311 219 H CB 0.061 29.417 29.762 -0.677 0.000 1.377 219 H HN 0.212 nan 8.280 nan 0.000 0.504 220 R N -0.189 120.237 120.500 -0.123 0.000 2.115 220 R HA -0.041 4.299 4.340 -0.001 0.000 0.226 220 R C 1.418 177.691 176.300 -0.045 0.000 1.100 220 R CA 1.403 57.434 56.100 -0.116 0.000 0.980 220 R CB 0.198 30.476 30.300 -0.037 0.000 0.875 220 R HN 0.396 nan 8.270 nan 0.000 0.445 221 N N -0.400 118.313 118.700 0.021 0.000 2.257 221 N HA -0.056 4.684 4.740 -0.001 0.000 0.200 221 N C 1.329 176.887 175.510 0.079 0.000 1.163 221 N CA 0.043 53.121 53.050 0.048 0.000 0.891 221 N CB 0.374 38.898 38.487 0.061 0.000 1.067 221 N HN 0.092 nan 8.380 nan 0.000 0.497 222 L N 3.056 124.361 121.223 0.138 0.000 2.017 222 L HA 0.033 4.372 4.340 -0.001 0.000 0.208 222 L C -0.979 175.931 176.870 0.065 0.000 1.073 222 L CA 2.133 57.058 54.840 0.141 0.000 0.745 222 L CB -1.370 40.835 42.059 0.244 0.000 0.894 222 L HN -0.045 nan 8.230 nan 0.000 0.432 223 P HA -0.200 nan 4.420 nan 0.000 0.215 223 P C 1.387 178.681 177.300 -0.011 0.000 1.157 223 P CA 1.824 64.911 63.100 -0.023 0.000 0.874 223 P CB -0.067 31.610 31.700 -0.039 0.000 0.790 224 K N -0.664 119.737 120.400 0.002 0.000 2.097 224 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 224 K C 2.162 178.763 176.600 0.003 0.000 1.050 224 K CA 1.307 57.593 56.287 -0.003 0.000 0.938 224 K CB -0.580 31.919 32.500 -0.002 0.000 0.718 224 K HN 0.034 nan 8.250 nan 0.000 0.442 225 A N 1.591 124.424 122.820 0.022 0.000 1.902 225 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 225 A C 2.099 179.694 177.584 0.019 0.000 1.181 225 A CA 1.256 53.312 52.037 0.033 0.000 0.623 225 A CB -0.579 18.460 19.000 0.065 0.000 0.818 225 A HN 0.168 nan 8.150 nan 0.000 0.443 226 I N -0.205 120.372 120.570 0.012 0.000 2.264 226 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 226 I C 2.145 178.258 176.117 -0.008 0.000 1.111 226 I CA 1.611 62.911 61.300 -0.001 0.000 1.382 226 I CB -0.382 37.608 38.000 -0.016 0.000 1.060 226 I HN 0.416 nan 8.210 nan 0.000 0.418 227 E N 0.342 120.534 120.200 -0.013 0.000 2.482 227 E HA 0.004 4.353 4.350 -0.001 0.000 0.196 227 E C 1.419 178.005 176.600 -0.023 0.000 1.047 227 E CA 0.593 56.982 56.400 -0.019 0.000 0.869 227 E CB 0.121 29.809 29.700 -0.021 0.000 0.836 227 E HN 0.646 nan 8.360 nan 0.000 0.520 228 G N 1.956 110.742 108.800 -0.024 0.000 2.163 228 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.213 228 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.213 228 G C 0.018 174.870 174.900 -0.079 0.000 0.991 228 G CA -0.199 44.876 45.100 -0.043 0.000 0.653 228 G HN 0.285 nan 8.290 nan 0.000 0.518 229 N N 0.591 119.255 118.700 -0.059 0.000 2.452 229 N HA 0.167 4.906 4.740 -0.001 0.000 0.266 229 N C 1.697 177.143 175.510 -0.107 0.000 1.209 229 N CA 0.009 53.014 53.050 -0.075 0.000 0.929 229 N CB 0.315 38.779 38.487 -0.038 0.000 1.063 229 N HN 0.444 nan 8.380 nan 0.000 0.472 230 R N 2.318 122.695 120.500 -0.204 0.000 2.075 230 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 230 R C 1.357 177.611 176.300 -0.076 0.000 1.126 230 R CA 0.945 56.836 56.100 -0.349 0.000 0.963 230 R CB 0.093 30.031 30.300 -0.604 0.000 0.858 230 R HN 0.625 nan 8.270 nan 0.000 0.435 231 E N 0.760 120.944 120.200 -0.027 0.000 2.077 231 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 231 E C 1.976 178.621 176.600 0.075 0.000 0.989 231 E CA 1.420 57.849 56.400 0.047 0.000 0.800 231 E CB -0.244 29.472 29.700 0.026 0.000 0.746 231 E HN 0.326 nan 8.360 nan 0.000 0.452 232 A N 1.452 124.300 122.820 0.046 0.000 1.933 232 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 232 A C 2.180 179.829 177.584 0.108 0.000 1.175 232 A CA 1.300 53.376 52.037 0.064 0.000 0.628 232 A CB -0.405 18.617 19.000 0.037 0.000 0.814 232 A HN 0.107 nan 8.150 nan 0.000 0.444 233 R N -0.501 120.070 120.500 0.119 0.000 2.096 233 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 233 R C 2.337 178.796 176.300 0.264 0.000 1.127 233 R CA 1.612 57.822 56.100 0.183 0.000 0.968 233 R CB -0.291 30.141 30.300 0.219 0.000 0.861 233 R HN 0.619 nan 8.270 nan 0.000 0.440 234 K N 1.398 121.982 120.400 0.307 0.000 2.057 234 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 234 K C 0.515 177.327 176.600 0.354 0.000 1.049 234 K CA 1.239 57.758 56.287 0.387 0.000 0.931 234 K CB 0.129 32.840 32.500 0.351 0.000 0.714 234 K HN 0.006 nan 8.250 nan 0.000 0.440 238 V N 1.501 121.580 119.914 0.276 0.000 2.287 238 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 238 V C 2.670 178.769 176.094 0.007 0.000 1.053 238 V CA 2.509 64.774 62.300 -0.057 0.000 1.027 238 V CB -1.385 30.305 31.823 -0.222 0.000 0.646 238 V HN 0.414 nan 8.190 nan 0.000 0.447 239 A N -0.681 122.184 122.820 0.074 0.000 1.933 239 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 239 A C 2.555 180.207 177.584 0.112 0.000 1.175 239 A CA 2.144 54.228 52.037 0.079 0.000 0.628 239 A CB -0.735 18.323 19.000 0.096 0.000 0.814 239 A HN 0.520 nan 8.150 nan 0.000 0.444 240 S N -1.381 114.414 115.700 0.157 0.000 2.399 240 S HA -0.189 4.280 4.470 -0.001 0.000 0.231 240 S C 2.018 176.701 174.600 0.137 0.000 1.022 240 S CA 1.513 59.822 58.200 0.181 0.000 0.983 240 S CB -0.889 62.461 63.200 0.250 0.000 0.803 240 S HN 0.703 nan 8.310 nan 0.000 0.480 241 C N 1.052 120.389 119.300 0.062 0.000 2.476 241 C HA 0.165 4.624 4.460 -0.001 0.000 0.278 241 C C 2.526 177.534 174.990 0.031 0.000 1.274 241 C CA 0.684 59.711 59.018 0.015 0.000 1.713 241 C CB -1.674 26.035 27.740 -0.052 0.000 2.039 241 C HN 0.693 nan 8.230 nan 0.000 0.484 242 L N 1.298 122.535 121.223 0.024 0.000 2.042 242 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 242 L C 2.968 179.882 176.870 0.073 0.000 1.076 242 L CA 1.906 56.766 54.840 0.033 0.000 0.749 242 L CB -0.851 41.217 42.059 0.016 0.000 0.893 242 L HN 0.457 nan 8.230 nan 0.000 0.432 243 A N 0.051 122.937 122.820 0.110 0.000 2.015 243 A HA 0.072 4.391 4.320 -0.001 0.000 0.219 243 A C 1.608 179.284 177.584 0.154 0.000 1.163 243 A CA 0.961 53.094 52.037 0.161 0.000 0.646 243 A CB -1.025 18.109 19.000 0.223 0.000 0.806 243 A HN 0.392 nan 8.150 nan 0.000 0.448 247 I N 0.831 121.433 120.570 0.053 0.000 2.830 247 I HA 0.183 4.352 4.170 -0.001 0.000 0.263 247 I C 2.124 178.331 176.117 0.150 0.000 1.230 247 I CA 1.746 63.076 61.300 0.050 0.000 1.480 247 I CB -0.387 37.566 38.000 -0.080 0.000 1.095 247 I HN 0.223 nan 8.210 nan 0.000 0.455 248 A N 1.071 123.935 122.820 0.074 0.000 2.070 248 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 248 A C 2.266 179.890 177.584 0.066 0.000 1.159 248 A CA 1.449 53.489 52.037 0.005 0.000 0.656 248 A CB -0.335 18.691 19.000 0.044 0.000 0.800 248 A HN 0.573 nan 8.150 nan 0.000 0.453 249 Q N -1.051 118.782 119.800 0.055 0.000 2.259 249 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 249 Q C 2.044 178.093 176.000 0.083 0.000 0.938 249 Q CA 1.913 57.750 55.803 0.057 0.000 0.872 249 Q CB -0.657 28.116 28.738 0.058 0.000 0.971 249 Q HN 0.815 nan 8.270 nan 0.000 0.494 250 T N -3.183 111.416 114.554 0.074 0.000 3.000 250 T HA 0.425 4.774 4.350 -0.001 0.000 0.248 250 T C 1.045 175.754 174.700 0.015 0.000 1.034 250 T CA 0.520 62.648 62.100 0.047 0.000 1.060 250 T CB 0.380 69.270 68.868 0.038 0.000 0.983 250 T HN 0.397 nan 8.240 nan 0.000 0.482 251 G N 1.522 110.330 108.800 0.014 0.000 2.750 251 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.228 251 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.228 251 G C -0.062 174.750 174.900 -0.146 0.000 1.367 251 G CA -0.104 44.911 45.100 -0.143 0.000 0.871 251 G HN 1.198 nan 8.290 nan 0.000 0.560 252 T N -3.083 111.336 114.554 -0.226 0.000 2.870 252 T HA 0.901 5.251 4.350 -0.001 0.000 0.277 252 T C 0.757 175.458 174.700 0.003 0.000 1.000 252 T CA 0.685 62.714 62.100 -0.119 0.000 0.982 252 T CB 1.663 70.361 68.868 -0.284 0.000 1.249 252 T HN 2.184 nan 8.240 nan 0.000 0.589 253 T N -1.795 112.799 114.554 0.066 0.000 2.762 253 T HA 0.477 4.826 4.350 -0.001 0.000 0.272 253 T C 1.081 175.785 174.700 0.007 0.000 0.982 253 T CA -0.752 61.378 62.100 0.050 0.000 1.013 253 T CB 0.630 69.501 68.868 0.005 0.000 1.309 253 T HN 0.416 nan 8.240 nan 0.000 0.572 254 L N 1.188 122.332 121.223 -0.132 0.000 2.129 254 L HA 0.088 4.428 4.340 -0.001 0.000 0.212 254 L C 2.772 179.466 176.870 -0.293 0.000 1.087 254 L CA 2.434 57.097 54.840 -0.296 0.000 0.757 254 L CB -1.444 40.287 42.059 -0.547 0.000 0.896 254 L HN 0.894 nan 8.230 nan 0.000 0.434 255 A N -1.228 121.480 122.820 -0.187 0.000 1.892 255 A HA -0.349 3.970 4.320 -0.001 0.000 0.218 255 A C 2.251 179.713 177.584 -0.203 0.000 1.188 255 A CA 2.005 53.945 52.037 -0.161 0.000 0.631 255 A CB -1.087 17.866 19.000 -0.078 0.000 0.822 255 A HN 0.711 nan 8.150 nan 0.000 0.447 256 H N -0.252 118.651 119.070 -0.279 0.000 2.290 256 H HA -0.058 4.497 4.556 -0.001 0.000 0.298 256 H C 2.253 177.081 175.328 -0.833 0.000 1.087 256 H CA 2.390 58.215 56.048 -0.371 0.000 1.291 256 H CB -0.244 29.415 29.762 -0.171 0.000 1.369 256 H HN 0.421 nan 8.280 nan 0.000 0.492 257 A N 0.488 122.808 122.820 -0.834 0.000 1.902 257 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 257 A C 2.499 179.748 177.584 -0.558 0.000 1.181 257 A CA 1.632 53.087 52.037 -0.971 0.000 0.623 257 A CB -0.839 17.599 19.000 -0.937 0.000 0.818 257 A HN 0.492 nan 8.150 nan 0.000 0.443 258 L N -0.805 120.179 121.223 -0.397 0.000 2.201 258 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 258 L C 2.648 179.427 176.870 -0.151 0.000 1.105 258 L CA 0.804 55.514 54.840 -0.216 0.000 0.775 258 L CB -0.642 41.197 42.059 -0.365 0.000 0.913 258 L HN 0.504 nan 8.230 nan 0.000 0.440 259 G N -1.283 107.352 108.800 -0.276 0.000 2.484 259 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 259 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 259 G C 1.226 176.054 174.900 -0.120 0.000 1.130 259 G CA 0.088 45.066 45.100 -0.204 0.000 0.784 259 G HN 0.185 nan 8.290 nan 0.000 0.543 260 Y N 1.912 122.106 120.300 -0.178 0.000 2.097 260 Y HA -0.079 4.470 4.550 -0.002 0.000 0.282 260 Y C 0.525 176.292 175.900 -0.221 0.000 1.152 260 Y CA 1.050 59.053 58.100 -0.161 0.000 1.136 260 Y CB -1.602 36.779 38.460 -0.133 0.000 0.975 260 Y HN 0.245 nan 8.280 nan 0.000 0.498 261 P HA -0.120 nan 4.420 nan 0.000 0.220 261 P C 1.705 178.690 177.300 -0.525 0.000 1.148 261 P CA 1.421 64.251 63.100 -0.451 0.000 0.803 261 P CB -0.185 30.903 31.700 -1.019 0.000 0.782 262 L N -0.837 120.077 121.223 -0.516 0.000 2.083 262 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 262 L C 2.483 179.265 176.870 -0.146 0.000 1.083 262 L CA 1.828 56.462 54.840 -0.344 0.000 0.752 262 L CB -1.787 40.134 42.059 -0.230 0.000 0.899 262 L HN 0.028 nan 8.230 nan 0.000 0.433 263 T N -0.977 113.525 114.554 -0.086 0.000 2.737 263 T HA -0.146 4.203 4.350 -0.001 0.000 0.265 263 T C 1.966 176.651 174.700 -0.024 0.000 1.038 263 T CA 1.976 64.065 62.100 -0.018 0.000 1.144 263 T CB -0.300 68.598 68.868 0.050 0.000 0.866 263 T HN 0.554 nan 8.240 nan 0.000 0.434 264 T N 0.503 115.031 114.554 -0.043 0.000 2.942 264 T HA 0.084 4.433 4.350 -0.001 0.000 0.265 264 T C 1.666 176.362 174.700 -0.007 0.000 1.062 264 T CA 0.819 62.902 62.100 -0.029 0.000 1.139 264 T CB -0.127 68.715 68.868 -0.044 0.000 0.883 264 T HN 0.443 nan 8.240 nan 0.000 0.468 265 E N 0.197 120.393 120.200 -0.007 0.000 2.413 265 E HA 0.166 4.516 4.350 -0.001 0.000 0.203 265 E C 1.404 178.049 176.600 0.075 0.000 0.957 265 E CA 0.092 56.530 56.400 0.064 0.000 0.950 265 E CB 0.432 30.239 29.700 0.177 0.000 0.957 265 E HN 0.203 nan 8.360 nan 0.000 0.497 266 K N -0.337 120.083 120.400 0.034 0.000 2.438 266 K HA 0.188 4.507 4.320 -0.001 0.000 0.206 266 K C 0.757 177.370 176.600 0.022 0.000 1.081 266 K CA 0.500 56.816 56.287 0.048 0.000 1.053 266 K CB 1.617 34.154 32.500 0.061 0.000 0.908 266 K HN 0.215 nan 8.250 nan 0.000 0.556 267 G N 2.193 110.999 108.800 0.009 0.000 2.153 267 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 267 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 267 G C 0.148 175.049 174.900 0.002 0.000 0.994 267 G CA 0.086 45.192 45.100 0.008 0.000 0.698 267 G HN 0.294 nan 8.290 nan 0.000 0.521 268 I N 0.968 121.533 120.570 -0.009 0.000 2.371 268 I HA 0.217 4.386 4.170 -0.001 0.000 0.290 268 I C 1.028 177.140 176.117 -0.008 0.000 1.028 268 I CA -0.571 60.718 61.300 -0.018 0.000 1.345 268 I CB 0.900 38.878 38.000 -0.037 0.000 1.407 268 I HN -0.008 nan 8.210 nan 0.000 0.501 269 K N 3.942 124.340 120.400 -0.003 0.000 2.469 269 K HA -0.084 4.235 4.320 -0.001 0.000 0.274 269 K C 1.078 177.694 176.600 0.026 0.000 0.983 269 K CA 0.004 56.306 56.287 0.025 0.000 0.974 269 K CB 0.528 33.039 32.500 0.018 0.000 0.913 269 K HN 0.511 nan 8.250 nan 0.000 0.493 270 H N 2.223 121.288 119.070 -0.010 0.000 2.289 270 H HA -0.173 4.382 4.556 -0.002 0.000 0.294 270 H C 1.782 177.085 175.328 -0.042 0.000 1.095 270 H CA 2.517 58.558 56.048 -0.012 0.000 1.256 270 H CB -0.342 29.439 29.762 0.033 0.000 1.359 270 H HN 0.831 nan 8.280 nan 0.000 0.487 271 G N 0.017 108.670 108.800 -0.245 0.000 2.402 271 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 271 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 271 G C 1.744 176.493 174.900 -0.251 0.000 1.162 271 G CA 0.732 45.643 45.100 -0.315 0.000 0.777 271 G HN 0.505 nan 8.290 nan 0.000 0.539 272 K N 0.587 120.884 120.400 -0.171 0.000 2.057 272 K HA 0.028 4.347 4.320 -0.001 0.000 0.207 272 K C 2.746 179.229 176.600 -0.195 0.000 1.049 272 K CA 1.320 57.503 56.287 -0.173 0.000 0.931 272 K CB -0.314 32.109 32.500 -0.128 0.000 0.714 272 K HN 0.199 nan 8.250 nan 0.000 0.440 273 A N 0.508 123.221 122.820 -0.180 0.000 1.877 273 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 273 A C 2.194 179.665 177.584 -0.188 0.000 1.186 273 A CA 2.198 54.140 52.037 -0.158 0.000 0.620 273 A CB -1.064 17.859 19.000 -0.128 0.000 0.822 273 A HN 0.450 nan 8.150 nan 0.000 0.443 274 T N 0.209 114.594 114.554 -0.281 0.000 2.708 274 T HA 0.105 4.454 4.350 -0.001 0.000 0.266 274 T C 1.362 175.958 174.700 -0.175 0.000 1.037 274 T CA 0.879 62.824 62.100 -0.258 0.000 1.146 274 T CB -0.778 67.886 68.868 -0.341 0.000 0.865 274 T HN 0.630 nan 8.240 nan 0.000 0.435 278 L N 2.383 123.626 121.223 0.034 0.000 2.013 278 L HA 0.102 4.441 4.340 -0.001 0.000 0.212 278 L C -0.023 176.813 176.870 -0.057 0.000 1.073 278 L CA 3.485 58.313 54.840 -0.020 0.000 0.753 278 L CB -1.552 40.475 42.059 -0.054 0.000 0.890 278 L HN 0.339 nan 8.230 nan 0.000 0.432 279 P HA -0.123 nan 4.420 nan 0.000 0.220 279 P C 1.336 178.366 177.300 -0.450 0.000 1.148 279 P CA 1.514 64.398 63.100 -0.361 0.000 0.803 279 P CB -0.124 31.239 31.700 -0.562 0.000 0.782 280 F N -1.351 118.625 119.950 0.044 0.000 2.335 280 F HA -0.018 4.509 4.527 -0.001 0.000 0.296 280 F C 1.656 177.495 175.800 0.066 0.000 1.091 280 F CA 0.250 58.275 58.000 0.041 0.000 1.399 280 F CB -1.413 37.606 39.000 0.031 0.000 1.067 280 F HN -0.318 nan 8.300 nan 0.000 0.520 287 E N 1.517 121.696 120.200 -0.036 0.000 2.209 287 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 287 E C 1.606 178.190 176.600 -0.027 0.000 0.993 287 E CA 1.447 57.823 56.400 -0.041 0.000 0.819 287 E CB 0.196 29.852 29.700 -0.073 0.000 0.745 287 E HN 0.303 nan 8.360 nan 0.000 0.477 288 E N 0.369 120.558 120.200 -0.018 0.000 2.332 288 E HA 0.033 4.382 4.350 -0.001 0.000 0.202 288 E C 0.787 177.383 176.600 -0.007 0.000 0.877 288 E CA 0.112 56.507 56.400 -0.009 0.000 0.979 288 E CB 0.629 30.329 29.700 0.001 0.000 0.969 288 E HN 0.256 nan 8.360 nan 0.000 0.495 289 I N -1.906 118.662 120.570 -0.004 0.000 2.953 289 I HA 0.415 4.584 4.170 -0.001 0.000 0.325 289 I C -2.220 173.898 176.117 0.001 0.000 1.421 289 I CA -1.721 59.574 61.300 -0.009 0.000 0.845 289 I CB 1.423 39.410 38.000 -0.021 0.000 2.186 289 I HN -0.174 nan 8.210 nan 0.000 0.604 290 P HA -0.116 nan 4.420 nan 0.000 0.218 290 P C 0.993 178.303 177.300 0.015 0.000 1.149 290 P CA 1.475 64.579 63.100 0.008 0.000 0.817 290 P CB 0.474 32.175 31.700 0.002 0.000 0.785 291 E N 0.487 120.693 120.200 0.010 0.000 2.072 291 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 291 E C 2.132 178.759 176.600 0.045 0.000 0.985 291 E CA 1.162 57.571 56.400 0.015 0.000 0.801 291 E CB -0.529 29.172 29.700 0.003 0.000 0.750 291 E HN 0.288 nan 8.360 nan 0.000 0.452 292 K N 0.222 120.647 120.400 0.042 0.000 2.097 292 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 292 K C 2.084 178.785 176.600 0.169 0.000 1.050 292 K CA 0.984 57.335 56.287 0.107 0.000 0.938 292 K CB -0.090 32.377 32.500 -0.054 0.000 0.718 292 K HN 0.005 nan 8.250 nan 0.000 0.442 293 V N 2.115 122.087 119.914 0.096 0.000 2.343 293 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 293 V C 1.597 177.743 176.094 0.086 0.000 1.051 293 V CA 1.882 64.237 62.300 0.091 0.000 1.036 293 V CB -0.429 31.426 31.823 0.053 0.000 0.654 293 V HN 0.277 nan 8.190 nan 0.000 0.451 294 D N -0.136 120.304 120.400 0.067 0.000 2.123 294 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 294 D C 2.287 178.634 176.300 0.078 0.000 0.992 294 D CA 1.847 55.882 54.000 0.057 0.000 0.833 294 D CB -0.425 40.392 40.800 0.028 0.000 0.954 294 D HN 0.388 nan 8.370 nan 0.000 0.455 295 T N 0.479 115.088 114.554 0.090 0.000 2.746 295 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 295 T C 2.245 176.990 174.700 0.075 0.000 1.039 295 T CA 0.779 62.928 62.100 0.082 0.000 1.142 295 T CB -0.308 68.638 68.868 0.130 0.000 0.866 295 T HN -0.028 nan 8.240 nan 0.000 0.444 296 V N 2.554 122.535 119.914 0.112 0.000 2.295 296 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 296 V C 2.482 178.675 176.094 0.164 0.000 1.049 296 V CA 1.551 63.927 62.300 0.127 0.000 1.024 296 V CB -0.589 31.336 31.823 0.169 0.000 0.648 296 V HN 0.471 nan 8.190 nan 0.000 0.447 297 N N -0.725 118.047 118.700 0.120 0.000 2.149 297 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 297 N C 1.879 177.426 175.510 0.062 0.000 1.019 297 N CA 1.573 54.681 53.050 0.097 0.000 0.857 297 N CB -0.532 37.993 38.487 0.064 0.000 0.997 297 N HN 0.644 nan 8.380 nan 0.000 0.426 298 H N 0.998 120.042 119.070 -0.042 0.000 2.353 298 H HA 0.022 4.577 4.556 -0.001 0.000 0.300 298 H C 2.121 177.319 175.328 -0.216 0.000 1.090 298 H CA 1.011 57.000 56.048 -0.099 0.000 1.327 298 H CB 0.011 29.725 29.762 -0.081 0.000 1.383 298 H HN 0.149 nan 8.280 nan 0.000 0.508 299 I N 0.170 120.596 120.570 -0.241 0.000 2.286 299 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 299 I C 1.163 176.690 176.117 -0.982 0.000 1.115 299 I CA 1.014 61.980 61.300 -0.556 0.000 1.392 299 I CB -0.283 37.394 38.000 -0.538 0.000 1.065 299 I HN 0.090 nan 8.210 nan 0.000 0.418 300 F N 0.924 120.540 119.950 -0.557 0.000 2.696 300 F HA 0.271 4.797 4.527 -0.001 0.000 0.296 300 F C 1.558 177.045 175.800 -0.521 0.000 1.181 300 F CA 0.431 58.011 58.000 -0.699 0.000 1.411 300 F CB -0.259 38.463 39.000 -0.463 0.000 1.014 300 F HN 0.162 nan 8.300 nan 0.000 0.512 301 G N -0.305 108.189 108.800 -0.511 0.000 2.157 301 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.248 301 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.248 301 G C 1.143 175.988 174.900 -0.092 0.000 0.979 301 G CA -0.049 44.925 45.100 -0.210 0.000 0.650 301 G HN 1.129 nan 8.290 nan 0.000 0.529 302 G N -2.060 106.687 108.800 -0.089 0.000 2.428 302 G HA2 0.288 4.247 3.960 -0.001 0.000 0.199 302 G HA3 0.288 4.247 3.960 -0.001 0.000 0.199 302 G C 0.270 175.190 174.900 0.032 0.000 1.005 302 G CA 1.312 46.406 45.100 -0.010 0.000 0.671 302 G HN 2.262 nan 8.290 nan 0.000 0.485 303 S N -0.382 115.353 115.700 0.057 0.000 2.652 303 S HA 0.497 4.966 4.470 -0.001 0.000 0.273 303 S C 0.593 175.250 174.600 0.096 0.000 1.172 303 S CA 0.300 58.536 58.200 0.061 0.000 1.009 303 S CB 1.088 64.319 63.200 0.052 0.000 1.094 303 S HN 1.274 nan 8.310 nan 0.000 0.471 304 L N 5.957 127.205 121.223 0.042 0.000 2.046 304 L HA 0.149 4.489 4.340 -0.001 0.000 0.208 304 L C 1.939 178.830 176.870 0.034 0.000 1.077 304 L CA 1.999 56.821 54.840 -0.030 0.000 0.747 304 L CB -0.721 41.215 42.059 -0.205 0.000 0.896 304 L HN 0.810 nan 8.230 nan 0.000 0.432 305 L N 0.173 121.385 121.223 -0.018 0.000 1.990 305 L HA -0.275 4.064 4.340 -0.001 0.000 0.213 305 L C 2.612 179.528 176.870 0.077 0.000 1.072 305 L CA 2.372 57.204 54.840 -0.013 0.000 0.755 305 L CB -0.894 41.082 42.059 -0.138 0.000 0.889 305 L HN 0.435 nan 8.230 nan 0.000 0.432 306 K N -1.606 118.844 120.400 0.083 0.000 2.097 306 K HA -0.251 4.068 4.320 -0.001 0.000 0.206 306 K C 2.226 178.924 176.600 0.163 0.000 1.049 306 K CA 1.720 58.069 56.287 0.104 0.000 0.933 306 K CB -0.442 32.116 32.500 0.097 0.000 0.717 306 K HN 0.334 nan 8.250 nan 0.000 0.442 307 F N 1.704 121.694 119.950 0.067 0.000 2.095 307 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 307 F C 1.640 177.479 175.800 0.066 0.000 1.104 307 F CA 1.510 59.568 58.000 0.095 0.000 1.232 307 F CB -0.172 38.921 39.000 0.156 0.000 0.987 307 F HN -0.033 nan 8.300 nan 0.000 0.475 308 L N -0.005 121.288 121.223 0.117 0.000 2.093 308 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 308 L C 2.460 179.378 176.870 0.080 0.000 1.085 308 L CA 1.446 56.303 54.840 0.028 0.000 0.755 308 L CB -0.725 41.409 42.059 0.125 0.000 0.904 308 L HN 0.079 nan 8.230 nan 0.000 0.435 309 K N 0.206 120.716 120.400 0.183 0.000 2.057 309 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 309 K C 1.947 178.584 176.600 0.062 0.000 1.049 309 K CA 1.365 57.767 56.287 0.191 0.000 0.931 309 K CB -0.097 32.465 32.500 0.104 0.000 0.714 309 K HN 0.358 nan 8.250 nan 0.000 0.440 310 E N 0.696 120.893 120.200 -0.005 0.000 2.204 310 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 310 E C 1.595 178.132 176.600 -0.106 0.000 0.990 310 E CA 0.654 57.023 56.400 -0.051 0.000 0.821 310 E CB 0.038 29.701 29.700 -0.061 0.000 0.750 310 E HN 0.256 nan 8.360 nan 0.000 0.477 311 L N -0.434 120.687 121.223 -0.170 0.000 2.599 311 L HA 0.114 4.453 4.340 -0.001 0.000 0.230 311 L C 1.174 177.988 176.870 -0.093 0.000 1.141 311 L CA 0.287 55.019 54.840 -0.179 0.000 0.877 311 L CB -0.032 41.857 42.059 -0.282 0.000 1.009 311 L HN 0.251 nan 8.230 nan 0.000 0.447 312 G N 0.515 109.292 108.800 -0.039 0.000 2.160 312 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.244 312 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.244 312 G C 0.657 175.546 174.900 -0.018 0.000 1.022 312 G CA 0.404 45.501 45.100 -0.004 0.000 0.741 312 G HN 0.278 nan 8.290 nan 0.000 0.508 313 L N -0.746 120.447 121.223 -0.050 0.000 2.141 313 L HA 0.304 4.643 4.340 -0.001 0.000 0.209 313 L C 1.429 178.154 176.870 -0.241 0.000 1.094 313 L CA 1.159 55.885 54.840 -0.190 0.000 0.763 313 L CB -0.251 41.604 42.059 -0.340 0.000 0.908 313 L HN 0.385 nan 8.230 nan 0.000 0.437 314 Y N -0.105 120.199 120.300 0.006 0.000 2.309 314 Y HA 0.405 4.955 4.550 -0.002 0.000 0.327 314 Y C 0.493 176.403 175.900 0.017 0.000 1.172 314 Y CA -0.042 58.074 58.100 0.025 0.000 1.280 314 Y CB 0.736 39.223 38.460 0.046 0.000 1.234 314 Y HN 0.073 nan 8.280 nan 0.000 0.512 315 E N -1.122 119.165 120.200 0.145 0.000 2.412 315 E HA 0.720 5.069 4.350 -0.001 0.000 0.279 315 E C -1.141 175.518 176.600 0.098 0.000 0.984 315 E CA -1.229 55.225 56.400 0.089 0.000 0.788 315 E CB 0.754 30.477 29.700 0.040 0.000 1.277 315 E HN 0.743 nan 8.360 nan 0.000 0.455 316 K N 0.172 120.615 120.400 0.073 0.000 2.412 316 K HA 0.547 4.866 4.320 -0.001 0.000 0.281 316 K C 0.018 176.657 176.600 0.064 0.000 1.027 316 K CA -0.033 56.294 56.287 0.065 0.000 0.989 316 K CB 0.607 33.135 32.500 0.046 0.000 0.935 316 K HN 0.866 nan 8.250 nan 0.000 0.475 317 V N 1.774 121.734 119.914 0.077 0.000 2.483 317 V HA 0.600 4.720 4.120 -0.001 0.000 0.297 317 V C 0.367 176.508 176.094 0.078 0.000 1.027 317 V CA -1.341 61.010 62.300 0.086 0.000 0.855 317 V CB 1.285 33.177 31.823 0.116 0.000 0.995 317 V HN 1.085 nan 8.190 nan 0.000 0.424 318 A N 5.012 127.869 122.820 0.062 0.000 2.454 318 A HA 0.669 4.988 4.320 -0.001 0.000 0.260 318 A C -0.361 177.245 177.584 0.036 0.000 1.106 318 A CA -0.080 51.980 52.037 0.037 0.000 0.780 318 A CB 0.329 19.343 19.000 0.023 0.000 1.044 318 A HN 0.839 nan 8.150 nan 0.000 0.498 319 V N 3.084 122.990 119.914 -0.014 0.000 2.569 319 V HA 0.442 4.561 4.120 -0.001 0.000 0.301 319 V C 0.321 176.323 176.094 -0.153 0.000 1.044 319 V CA -0.328 61.909 62.300 -0.106 0.000 0.874 319 V CB 1.697 33.457 31.823 -0.106 0.000 1.002 319 V HN 1.127 nan 8.190 nan 0.000 0.424 320 S N 2.528 118.102 115.700 -0.211 0.000 2.652 320 S HA 0.307 4.776 4.470 -0.001 0.000 0.270 320 S C 1.420 175.879 174.600 -0.236 0.000 1.243 320 S CA 0.345 58.435 58.200 -0.183 0.000 0.999 320 S CB 1.635 64.739 63.200 -0.160 0.000 0.973 320 S HN 0.772 nan 8.310 nan 0.000 0.544 321 S N 1.111 116.709 115.700 -0.170 0.000 2.383 321 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 321 S C 2.269 176.745 174.600 -0.207 0.000 1.030 321 S CA 1.878 59.980 58.200 -0.165 0.000 1.002 321 S CB -1.264 61.872 63.200 -0.106 0.000 0.829 321 S HN 0.955 nan 8.310 nan 0.000 0.467 322 E N 0.890 120.971 120.200 -0.197 0.000 2.077 322 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 322 E C 1.699 178.107 176.600 -0.320 0.000 0.989 322 E CA 1.620 57.900 56.400 -0.200 0.000 0.800 322 E CB -1.019 28.592 29.700 -0.148 0.000 0.746 322 E HN 0.881 nan 8.360 nan 0.000 0.452 323 E N -0.554 119.369 120.200 -0.461 0.000 2.051 323 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 323 E C 2.238 178.083 176.600 -1.259 0.000 0.991 323 E CA 1.119 57.002 56.400 -0.862 0.000 0.799 323 E CB -0.163 28.960 29.700 -0.962 0.000 0.748 323 E HN 0.394 nan 8.360 nan 0.000 0.449 324 L N 1.630 122.308 121.223 -0.908 0.000 2.012 324 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 324 L C 1.984 178.646 176.870 -0.347 0.000 1.073 324 L CA 1.838 56.285 54.840 -0.656 0.000 0.748 324 L CB -0.276 41.578 42.059 -0.341 0.000 0.891 324 L HN -0.012 nan 8.230 nan 0.000 0.431 325 E N -0.065 119.983 120.200 -0.254 0.000 2.110 325 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 325 E C 2.158 178.708 176.600 -0.084 0.000 0.988 325 E CA 1.176 57.506 56.400 -0.117 0.000 0.804 325 E CB -0.262 29.382 29.700 -0.092 0.000 0.745 325 E HN 0.576 nan 8.360 nan 0.000 0.458 326 K N -0.102 120.201 120.400 -0.163 0.000 2.026 326 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 326 K C 1.898 178.569 176.600 0.119 0.000 1.048 326 K CA 1.294 57.551 56.287 -0.049 0.000 0.929 326 K CB -0.069 32.378 32.500 -0.088 0.000 0.713 326 K HN 0.076 nan 8.250 nan 0.000 0.439 327 W N 0.671 121.926 121.300 -0.075 0.000 2.388 327 W HA -0.073 4.587 4.660 -0.000 0.000 0.294 327 W C 2.045 178.620 176.519 0.093 0.000 1.212 327 W CA 0.122 57.430 57.345 -0.061 0.000 1.271 327 W CB -1.104 28.139 29.460 -0.362 0.000 1.126 327 W HN -0.082 nan 8.180 nan 0.000 0.535 328 V N 0.597 120.690 119.914 0.299 0.000 2.343 328 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 328 V C 2.506 178.710 176.094 0.183 0.000 1.051 328 V CA 2.255 64.717 62.300 0.269 0.000 1.036 328 V CB -0.717 31.218 31.823 0.186 0.000 0.654 328 V HN 0.088 nan 8.190 nan 0.000 0.451 329 E N 0.625 120.904 120.200 0.133 0.000 2.077 329 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 329 E C 2.264 178.930 176.600 0.110 0.000 0.989 329 E CA 1.511 57.971 56.400 0.100 0.000 0.800 329 E CB -0.065 29.676 29.700 0.068 0.000 0.746 329 E HN 0.585 nan 8.360 nan 0.000 0.452 330 K N -0.681 119.802 120.400 0.138 0.000 2.097 330 K HA -0.070 4.250 4.320 -0.001 0.000 0.205 330 K C 2.149 178.820 176.600 0.120 0.000 1.050 330 K CA 1.043 57.407 56.287 0.128 0.000 0.938 330 K CB -0.276 32.312 32.500 0.146 0.000 0.718 330 K HN 0.160 nan 8.250 nan 0.000 0.442 331 G N 0.372 109.260 108.800 0.148 0.000 2.422 331 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 331 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 331 G C 1.398 176.336 174.900 0.064 0.000 1.140 331 G CA 0.534 45.691 45.100 0.095 0.000 0.775 331 G HN 0.160 nan 8.290 nan 0.000 0.545 332 S N -0.084 115.672 115.700 0.093 0.000 2.474 332 S HA 0.018 4.488 4.470 -0.001 0.000 0.235 332 S C 2.053 176.698 174.600 0.075 0.000 0.997 332 S CA 0.468 58.720 58.200 0.087 0.000 0.949 332 S CB -0.013 63.244 63.200 0.094 0.000 0.766 332 S HN 0.387 nan 8.310 nan 0.000 0.517 333 R N 0.681 121.225 120.500 0.074 0.000 2.397 333 R HA 0.346 4.685 4.340 -0.001 0.000 0.241 333 R C 0.383 176.734 176.300 0.085 0.000 0.914 333 R CA -0.132 56.012 56.100 0.073 0.000 1.071 333 R CB 0.316 30.657 30.300 0.069 0.000 1.116 333 R HN 0.217 nan 8.270 nan 0.000 0.524 334 A N 1.284 124.157 122.820 0.088 0.000 2.520 334 A HA -0.012 4.307 4.320 -0.001 0.000 0.245 334 A C 1.274 178.961 177.584 0.170 0.000 1.072 334 A CA 0.005 52.130 52.037 0.147 0.000 0.761 334 A CB 0.503 19.546 19.000 0.073 0.000 1.004 334 A HN 0.058 nan 8.150 nan 0.000 0.499 335 K N 1.340 121.861 120.400 0.201 0.000 2.211 335 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 335 K C 1.577 178.191 176.600 0.024 0.000 1.047 335 K CA 2.169 58.497 56.287 0.069 0.000 0.935 335 K CB -0.808 31.686 32.500 -0.010 0.000 0.728 335 K HN 0.926 nan 8.250 nan 0.000 0.452 336 H N 0.392 119.447 119.070 -0.024 0.000 2.489 336 H HA 0.066 4.621 4.556 -0.001 0.000 0.295 336 H C 1.885 177.168 175.328 -0.075 0.000 1.082 336 H CA 1.301 57.313 56.048 -0.060 0.000 1.295 336 H CB -0.470 29.241 29.762 -0.085 0.000 1.380 336 H HN 0.125 nan 8.280 nan 0.000 0.548 337 L N 0.265 121.524 121.223 0.059 0.000 2.042 337 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 337 L C 2.791 179.688 176.870 0.044 0.000 1.076 337 L CA 1.899 56.742 54.840 0.004 0.000 0.749 337 L CB -0.620 41.455 42.059 0.028 0.000 0.893 337 L HN 0.460 nan 8.230 nan 0.000 0.432 338 K N -0.376 120.047 120.400 0.039 0.000 2.209 338 K HA -0.197 4.123 4.320 -0.001 0.000 0.204 338 K C 1.661 178.280 176.600 0.033 0.000 1.048 338 K CA 1.920 58.230 56.287 0.038 0.000 0.940 338 K CB -0.899 31.614 32.500 0.023 0.000 0.729 338 K HN 0.357 nan 8.250 nan 0.000 0.451 339 N N -0.025 118.686 118.700 0.018 0.000 2.336 339 N HA 0.006 4.745 4.740 -0.001 0.000 0.189 339 N C -0.612 174.917 175.510 0.031 0.000 1.113 339 N CA 0.452 53.510 53.050 0.013 0.000 0.858 339 N CB 0.381 38.857 38.487 -0.019 0.000 0.970 339 N HN 0.359 nan 8.380 nan 0.000 0.471 340 T N 2.153 116.738 114.554 0.051 0.000 2.772 340 T HA 0.410 4.759 4.350 -0.001 0.000 0.288 340 T C -2.685 172.124 174.700 0.182 0.000 0.994 340 T CA -1.371 60.778 62.100 0.082 0.000 0.951 340 T CB 1.946 70.802 68.868 -0.021 0.000 0.933 340 T HN -0.007 nan 8.240 nan 0.000 0.447 341 P HA 0.413 nan 4.420 nan 0.000 0.268 341 P C 0.573 177.995 177.300 0.202 0.000 1.208 341 P CA 0.812 63.994 63.100 0.136 0.000 0.777 341 P CB 0.370 32.115 31.700 0.075 0.000 0.875 342 G N 0.823 109.671 108.800 0.080 0.000 2.661 342 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.685 342 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.685 342 G C -1.125 173.709 174.900 -0.109 0.000 1.298 342 G CA -0.836 44.211 45.100 -0.088 0.000 0.855 342 G HN 0.532 nan 8.290 nan 0.000 0.560 343 T N 1.019 115.386 114.554 -0.311 0.000 2.809 343 T HA 0.572 4.921 4.350 -0.001 0.000 0.296 343 T C -0.646 173.845 174.700 -0.348 0.000 1.015 343 T CA -0.061 61.934 62.100 -0.174 0.000 0.954 343 T CB 0.572 69.383 68.868 -0.095 0.000 0.950 343 T HN 0.488 nan 8.240 nan 0.000 0.450 344 F N 3.451 123.414 119.950 0.022 0.000 2.291 344 F HA 0.294 4.820 4.527 -0.002 0.000 0.368 344 F C 1.508 177.326 175.800 0.029 0.000 1.085 344 F CA -1.010 57.004 58.000 0.024 0.000 1.165 344 F CB 0.415 39.428 39.000 0.022 0.000 1.429 344 F HN 0.462 nan 8.300 nan 0.000 0.503 345 T N -0.273 114.354 114.554 0.122 0.000 2.828 345 T HA 0.205 4.554 4.350 -0.001 0.000 0.290 345 T C -1.756 173.017 174.700 0.122 0.000 1.019 345 T CA -1.703 60.457 62.100 0.100 0.000 1.031 345 T CB 1.270 70.168 68.868 0.051 0.000 1.001 345 T HN 0.143 nan 8.240 nan 0.000 0.531 346 P HA -0.131 nan 4.420 nan 0.000 0.216 346 P C 1.494 178.854 177.300 0.100 0.000 1.150 346 P CA 1.146 64.309 63.100 0.104 0.000 0.843 346 P CB 0.071 31.819 31.700 0.079 0.000 0.787 347 E N 0.372 120.616 120.200 0.074 0.000 2.077 347 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 347 E C 1.779 178.423 176.600 0.072 0.000 0.989 347 E CA 1.597 58.035 56.400 0.063 0.000 0.800 347 E CB -0.587 29.136 29.700 0.039 0.000 0.746 347 E HN 0.101 nan 8.360 nan 0.000 0.452 348 K N -0.145 120.300 120.400 0.076 0.000 2.097 348 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 348 K C 2.222 178.904 176.600 0.137 0.000 1.049 348 K CA 1.468 57.805 56.287 0.083 0.000 0.933 348 K CB -0.192 32.330 32.500 0.036 0.000 0.717 348 K HN 0.241 nan 8.250 nan 0.000 0.442 349 I N 0.505 121.176 120.570 0.168 0.000 2.252 349 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 349 I C 2.654 178.868 176.117 0.161 0.000 1.102 349 I CA 0.955 62.339 61.300 0.140 0.000 1.385 349 I CB -0.222 37.870 38.000 0.153 0.000 1.064 349 I HN 0.141 nan 8.210 nan 0.000 0.414 350 R N 1.322 121.931 120.500 0.182 0.000 2.083 350 R HA -0.193 4.147 4.340 -0.001 0.000 0.237 350 R C 2.035 178.424 176.300 0.148 0.000 1.137 350 R CA 1.979 58.195 56.100 0.194 0.000 0.951 350 R CB -0.275 30.094 30.300 0.115 0.000 0.851 350 R HN 0.463 nan 8.270 nan 0.000 0.434 351 N N -0.037 118.716 118.700 0.088 0.000 2.244 351 N HA -0.133 4.606 4.740 -0.001 0.000 0.183 351 N C 1.904 177.413 175.510 -0.001 0.000 1.016 351 N CA 1.183 54.256 53.050 0.039 0.000 0.866 351 N CB -0.058 38.448 38.487 0.031 0.000 0.980 351 N HN 0.239 nan 8.380 nan 0.000 0.430 352 I N 0.414 120.995 120.570 0.018 0.000 2.163 352 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 352 I C 1.785 177.846 176.117 -0.093 0.000 1.085 352 I CA 1.326 62.603 61.300 -0.037 0.000 1.347 352 I CB -0.261 37.717 38.000 -0.037 0.000 1.044 352 I HN 0.122 nan 8.210 nan 0.000 0.408 353 Y N 0.787 121.109 120.300 0.037 0.000 2.181 353 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 353 Y C 2.709 178.606 175.900 -0.005 0.000 1.146 353 Y CA 1.258 59.395 58.100 0.063 0.000 1.164 353 Y CB -0.528 38.035 38.460 0.172 0.000 0.982 353 Y HN 0.020 nan 8.280 nan 0.000 0.515 354 R N -0.086 120.488 120.500 0.123 0.000 2.081 354 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 354 R C 2.095 178.338 176.300 -0.095 0.000 1.131 354 R CA 1.515 57.628 56.100 0.022 0.000 0.960 354 R CB -0.254 30.050 30.300 0.006 0.000 0.856 354 R HN 0.396 nan 8.270 nan 0.000 0.436 355 E N 0.433 120.480 120.200 -0.254 0.000 2.072 355 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 355 E C 2.029 178.253 176.600 -0.627 0.000 0.985 355 E CA 1.169 57.253 56.400 -0.528 0.000 0.801 355 E CB -0.077 29.087 29.700 -0.894 0.000 0.750 355 E HN 0.316 nan 8.360 nan 0.000 0.452 356 A N 0.914 123.403 122.820 -0.552 0.000 1.969 356 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 356 A C 2.117 179.788 177.584 0.145 0.000 1.169 356 A CA 1.007 52.986 52.037 -0.097 0.000 0.635 356 A CB -0.292 18.791 19.000 0.138 0.000 0.810 356 A HN 0.148 nan 8.150 nan 0.000 0.445 357 L N -2.033 119.244 121.223 0.090 0.000 2.664 357 L HA 0.291 4.630 4.340 -0.001 0.000 0.233 357 L C 1.396 178.317 176.870 0.084 0.000 1.113 357 L CA 0.450 55.374 54.840 0.140 0.000 0.896 357 L CB 0.106 42.273 42.059 0.180 0.000 1.163 357 L HN 0.536 nan 8.230 nan 0.000 0.497 358 G N 1.584 110.397 108.800 0.021 0.000 2.171 358 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.238 358 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.238 358 G C -0.005 174.897 174.900 0.003 0.000 1.039 358 G CA 0.257 45.357 45.100 0.001 0.000 0.759 358 G HN 0.261 nan 8.290 nan 0.000 0.501 359 V N 0.000 119.916 119.914 0.003 0.000 2.409 359 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 359 V CA 0.000 62.300 62.300 0.001 0.000 1.235 359 V CB 0.000 31.828 31.823 0.009 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556