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 1pbb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 K N 0.600 121.035 120.400 0.060 0.000 2.508 2 K HA 0.832 5.152 4.320 0.000 0.000 0.260 2 K C -1.896 174.737 176.600 0.055 0.000 0.949 2 K CA -0.022 56.299 56.287 0.057 0.000 0.834 2 K CB 3.192 35.715 32.500 0.037 0.000 1.365 2 K HN 0.959 nan 8.250 nan 0.000 0.437 3 T N 0.314 114.903 114.554 0.059 0.000 2.645 3 T HA 0.246 4.596 4.350 0.000 0.000 0.300 3 T C -0.118 174.617 174.700 0.060 0.000 1.210 3 T CA -0.219 61.911 62.100 0.050 0.000 1.034 3 T CB 1.638 70.536 68.868 0.051 0.000 1.537 3 T HN 0.665 nan 8.240 nan 0.000 0.492 4 Q N -0.478 119.354 119.800 0.053 0.000 2.287 4 Q HA 0.357 4.698 4.340 0.000 0.000 0.201 4 Q C -0.239 175.874 176.000 0.189 0.000 0.946 4 Q CA 0.543 56.406 55.803 0.099 0.000 0.868 4 Q CB 0.669 29.377 28.738 -0.051 0.000 0.967 4 Q HN 0.359 nan 8.270 nan 0.000 0.516 5 V N 1.070 121.069 119.914 0.142 0.000 2.483 5 V HA 0.559 4.679 4.120 0.000 0.000 0.297 5 V C -0.858 175.303 176.094 0.111 0.000 1.027 5 V CA -0.842 61.570 62.300 0.187 0.000 0.855 5 V CB 1.413 33.342 31.823 0.176 0.000 0.995 5 V HN 0.203 nan 8.190 nan 0.000 0.424 6 A N 6.395 129.283 122.820 0.113 0.000 2.301 6 A HA 0.845 5.165 4.320 0.000 0.000 0.298 6 A C -0.494 177.115 177.584 0.042 0.000 1.185 6 A CA -0.355 51.717 52.037 0.059 0.000 0.830 6 A CB 0.280 19.318 19.000 0.063 0.000 1.112 6 A HN 0.793 nan 8.150 nan 0.000 0.508 7 I N 4.104 124.672 120.570 -0.004 0.000 2.382 7 I HA 0.246 4.416 4.170 0.000 0.000 0.286 7 I C -0.765 175.318 176.117 -0.057 0.000 1.002 7 I CA -0.578 60.713 61.300 -0.016 0.000 1.135 7 I CB 1.428 39.415 38.000 -0.022 0.000 1.288 7 I HN 0.405 nan 8.210 nan 0.000 0.448 8 I N 5.496 126.041 120.570 -0.042 0.000 2.304 8 I HA 0.550 4.720 4.170 0.000 0.000 0.291 8 I C 0.697 176.781 176.117 -0.054 0.000 1.018 8 I CA -0.310 60.950 61.300 -0.066 0.000 1.260 8 I CB 0.176 38.147 38.000 -0.049 0.000 1.390 8 I HN 0.816 nan 8.210 nan 0.000 0.475 9 G N 4.679 113.433 108.800 -0.076 0.000 3.233 9 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 9 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 9 G C -0.211 174.659 174.900 -0.050 0.000 1.153 9 G CA -0.378 44.694 45.100 -0.047 0.000 0.853 9 G HN 0.950 nan 8.290 nan 0.000 0.582 10 A N 1.631 124.428 122.820 -0.037 0.000 2.684 10 A HA 0.754 5.074 4.320 0.000 0.000 0.288 10 A C 1.458 179.071 177.584 0.049 0.000 1.337 10 A CA 1.176 53.201 52.037 -0.020 0.000 0.946 10 A CB -0.245 18.720 19.000 -0.059 0.000 1.093 10 A HN 2.100 nan 8.150 nan 0.000 0.543 11 G N 0.141 108.967 108.800 0.043 0.000 2.535 11 G HA2 0.408 4.368 3.960 0.000 0.000 0.282 11 G HA3 0.408 4.368 3.960 0.000 0.000 0.282 11 G C -0.830 174.096 174.900 0.044 0.000 1.350 11 G CA -0.713 44.420 45.100 0.055 0.000 1.039 11 G HN 0.118 nan 8.290 nan 0.000 0.509 12 P HA -0.105 nan 4.420 nan 0.000 0.216 12 P C 1.937 179.261 177.300 0.039 0.000 1.150 12 P CA 1.573 64.699 63.100 0.043 0.000 0.837 12 P CB 0.055 31.783 31.700 0.047 0.000 0.786 13 S N 0.382 116.107 115.700 0.041 0.000 2.351 13 S HA -0.109 4.361 4.470 0.000 0.000 0.220 13 S C 2.388 177.004 174.600 0.027 0.000 1.035 13 S CA 1.762 59.987 58.200 0.041 0.000 1.031 13 S CB -1.561 61.664 63.200 0.042 0.000 0.928 13 S HN 0.314 nan 8.310 nan 0.000 0.433 14 G N 1.588 110.398 108.800 0.017 0.000 2.446 14 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 14 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 14 G C 1.377 176.272 174.900 -0.008 0.000 1.168 14 G CA 0.813 45.913 45.100 -0.000 0.000 0.771 14 G HN 0.420 nan 8.290 nan 0.000 0.551 15 L N -0.469 120.753 121.223 -0.001 0.000 2.056 15 L HA 0.008 4.348 4.340 0.000 0.000 0.207 15 L C 2.667 179.531 176.870 -0.010 0.000 1.078 15 L CA 0.358 55.195 54.840 -0.005 0.000 0.749 15 L CB -0.408 41.660 42.059 0.015 0.000 0.901 15 L HN 0.199 nan 8.230 nan 0.000 0.433 16 L N -0.307 120.915 121.223 -0.002 0.000 2.056 16 L HA -0.181 4.159 4.340 0.000 0.000 0.207 16 L C 2.266 179.107 176.870 -0.047 0.000 1.078 16 L CA 1.578 56.408 54.840 -0.016 0.000 0.749 16 L CB -0.536 41.527 42.059 0.007 0.000 0.901 16 L HN 0.129 nan 8.230 nan 0.000 0.433 17 L N -0.285 120.924 121.223 -0.022 0.000 2.027 17 L HA 0.020 4.360 4.340 0.000 0.000 0.206 17 L C 2.360 179.214 176.870 -0.028 0.000 1.074 17 L CA 2.100 56.928 54.840 -0.020 0.000 0.745 17 L CB -1.450 40.618 42.059 0.016 0.000 0.898 17 L HN 0.284 nan 8.230 nan 0.000 0.433 18 G N -1.438 107.352 108.800 -0.016 0.000 2.442 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 18 G C 1.535 176.435 174.900 -0.001 0.000 1.141 18 G CA 0.942 46.038 45.100 -0.006 0.000 0.763 18 G HN 0.465 nan 8.290 nan 0.000 0.554 19 Q N -0.173 119.606 119.800 -0.034 0.000 2.123 19 Q HA 0.167 4.507 4.340 0.000 0.000 0.199 19 Q C 2.549 178.510 176.000 -0.065 0.000 0.966 19 Q CA 0.758 56.542 55.803 -0.032 0.000 0.845 19 Q CB -0.303 28.408 28.738 -0.044 0.000 0.907 19 Q HN 0.512 nan 8.270 nan 0.000 0.439 20 L N -0.564 120.543 121.223 -0.193 0.000 1.994 20 L HA -0.186 4.154 4.340 0.000 0.000 0.208 20 L C 2.231 178.962 176.870 -0.231 0.000 1.071 20 L CA 1.037 55.599 54.840 -0.463 0.000 0.745 20 L CB -0.499 40.965 42.059 -0.991 0.000 0.892 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -1.102 120.098 121.223 -0.039 0.000 1.994 21 L HA -0.287 4.053 4.340 0.000 0.000 0.208 21 L C 2.682 179.590 176.870 0.064 0.000 1.071 21 L CA 1.534 56.442 54.840 0.113 0.000 0.745 21 L CB -0.766 41.346 42.059 0.089 0.000 0.892 21 L HN 0.311 nan 8.230 nan 0.000 0.431 22 H N 0.407 119.465 119.070 -0.021 0.000 2.353 22 H HA -0.200 4.356 4.556 0.000 0.000 0.298 22 H C 2.250 177.571 175.328 -0.011 0.000 1.103 22 H CA 1.784 57.819 56.048 -0.022 0.000 1.293 22 H CB 0.136 29.882 29.762 -0.026 0.000 1.372 22 H HN 0.059 nan 8.280 nan 0.000 0.501 23 K N -0.522 119.924 120.400 0.075 0.000 2.280 23 K HA -0.039 4.281 4.320 0.000 0.000 0.202 23 K C 1.710 178.318 176.600 0.013 0.000 1.047 23 K CA 0.827 57.136 56.287 0.038 0.000 0.942 23 K CB 0.042 32.562 32.500 0.033 0.000 0.739 23 K HN 0.406 nan 8.250 nan 0.000 0.457 24 A N -0.458 122.385 122.820 0.039 0.000 2.308 24 A HA 0.251 4.572 4.320 0.000 0.000 0.217 24 A C 1.258 178.828 177.584 -0.023 0.000 1.216 24 A CA 0.819 52.892 52.037 0.061 0.000 0.864 24 A CB 0.194 19.307 19.000 0.187 0.000 0.902 24 A HN 0.379 nan 8.150 nan 0.000 0.499 25 G N -0.683 108.054 108.800 -0.106 0.000 2.213 25 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 25 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 25 G C 0.148 174.940 174.900 -0.180 0.000 0.991 25 G CA 0.069 45.078 45.100 -0.152 0.000 0.629 25 G HN 0.440 nan 8.290 nan 0.000 0.517 26 I N 2.840 123.307 120.570 -0.172 0.000 2.379 26 I HA 0.239 4.410 4.170 0.000 0.000 0.290 26 I C -0.222 175.796 176.117 -0.166 0.000 1.063 26 I CA -0.625 60.519 61.300 -0.261 0.000 1.351 26 I CB 0.580 38.397 38.000 -0.306 0.000 1.410 26 I HN 0.015 nan 8.210 nan 0.000 0.505 27 D N 6.341 126.650 120.400 -0.152 0.000 2.345 27 D HA 0.209 4.849 4.640 0.000 0.000 0.247 27 D C -0.420 175.874 176.300 -0.010 0.000 1.108 27 D CA 0.121 54.095 54.000 -0.043 0.000 0.894 27 D CB 1.102 41.886 40.800 -0.026 0.000 1.203 27 D HN 0.635 nan 8.370 nan 0.000 0.430 28 N N -1.353 117.374 118.700 0.044 0.000 2.494 28 N HA 0.589 5.329 4.740 0.000 0.000 0.270 28 N C -1.709 173.815 175.510 0.024 0.000 1.285 28 N CA -0.929 52.143 53.050 0.037 0.000 0.812 28 N CB 1.565 40.075 38.487 0.039 0.000 1.557 28 N HN 0.061 nan 8.380 nan 0.000 0.487 29 V N 1.023 120.938 119.914 0.001 0.000 2.588 29 V HA 0.469 4.589 4.120 0.000 0.000 0.304 29 V C -0.559 175.487 176.094 -0.081 0.000 1.042 29 V CA -0.657 61.621 62.300 -0.036 0.000 0.877 29 V CB 1.457 33.262 31.823 -0.029 0.000 0.996 29 V HN 0.671 nan 8.190 nan 0.000 0.425 30 I N 5.575 126.068 120.570 -0.129 0.000 2.359 30 I HA 0.447 4.617 4.170 0.000 0.000 0.294 30 I C -0.681 175.275 176.117 -0.269 0.000 0.987 30 I CA -0.461 60.734 61.300 -0.176 0.000 1.225 30 I CB 1.507 39.395 38.000 -0.186 0.000 1.366 30 I HN 0.323 nan 8.210 nan 0.000 0.466 31 L N 5.931 126.991 121.223 -0.272 0.000 2.313 31 L HA 0.495 4.835 4.340 0.000 0.000 0.283 31 L C -0.470 176.239 176.870 -0.268 0.000 1.013 31 L CA -0.532 54.102 54.840 -0.344 0.000 0.816 31 L CB 1.663 43.476 42.059 -0.409 0.000 1.236 31 L HN 0.510 nan 8.230 nan 0.000 0.419 32 E N 2.630 122.664 120.200 -0.278 0.000 2.234 32 E HA 0.260 4.611 4.350 0.000 0.000 0.266 32 E C 0.387 176.954 176.600 -0.055 0.000 0.877 32 E CA -0.590 55.715 56.400 -0.160 0.000 0.758 32 E CB 1.696 31.267 29.700 -0.215 0.000 1.170 32 E HN 0.426 nan 8.360 nan 0.000 0.415 33 R N 2.773 123.254 120.500 -0.033 0.000 2.096 33 R HA -0.048 4.292 4.340 0.000 0.000 0.235 33 R C 0.289 176.572 176.300 -0.029 0.000 1.127 33 R CA 1.199 57.281 56.100 -0.029 0.000 0.968 33 R CB 0.251 30.524 30.300 -0.045 0.000 0.861 33 R HN 0.595 nan 8.270 nan 0.000 0.440 34 Q N -0.020 119.768 119.800 -0.019 0.000 2.298 34 Q HA 0.169 4.509 4.340 0.000 0.000 0.181 34 Q C 0.044 176.091 176.000 0.079 0.000 1.004 34 Q CA -0.077 55.682 55.803 -0.074 0.000 1.050 34 Q CB 0.918 29.529 28.738 -0.211 0.000 1.254 34 Q HN 0.189 nan 8.270 nan 0.000 0.531 35 T N -3.068 111.491 114.554 0.010 0.000 2.943 35 T HA 0.325 4.676 4.350 0.000 0.000 0.284 35 T C -2.091 172.518 174.700 -0.152 0.000 1.015 35 T CA -1.898 60.162 62.100 -0.066 0.000 1.042 35 T CB 1.263 70.105 68.868 -0.044 0.000 1.055 35 T HN 0.104 nan 8.240 nan 0.000 0.500 36 P HA -0.095 nan 4.420 nan 0.000 0.216 36 P C 1.099 178.321 177.300 -0.130 0.000 1.150 36 P CA 1.034 63.870 63.100 -0.439 0.000 0.837 36 P CB 0.047 31.402 31.700 -0.576 0.000 0.786 37 D N -1.684 118.666 120.400 -0.085 0.000 2.097 37 D HA -0.202 4.438 4.640 0.000 0.000 0.195 37 D C 1.947 178.266 176.300 0.032 0.000 0.989 37 D CA 1.232 55.218 54.000 -0.023 0.000 0.827 37 D CB -0.829 39.964 40.800 -0.011 0.000 0.966 37 D HN 0.218 nan 8.370 nan 0.000 0.456 38 Y N 2.047 122.316 120.300 -0.051 0.000 2.181 38 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 38 Y C 2.361 178.256 175.900 -0.009 0.000 1.146 38 Y CA 1.010 59.097 58.100 -0.022 0.000 1.164 38 Y CB -0.265 38.189 38.460 -0.010 0.000 0.982 38 Y HN -0.240 nan 8.280 nan 0.000 0.515 39 V N -0.449 119.600 119.914 0.224 0.000 2.343 39 V HA -0.266 3.854 4.120 0.000 0.000 0.247 39 V C 2.021 178.146 176.094 0.052 0.000 1.051 39 V CA 1.362 63.756 62.300 0.157 0.000 1.036 39 V CB -0.664 31.254 31.823 0.158 0.000 0.654 39 V HN 0.293 nan 8.190 nan 0.000 0.451 40 L N 0.998 122.230 121.223 0.015 0.000 2.610 40 L HA 0.150 4.490 4.340 0.000 0.000 0.232 40 L C 2.123 178.963 176.870 -0.050 0.000 1.149 40 L CA 1.488 56.317 54.840 -0.018 0.000 0.872 40 L CB -1.166 40.878 42.059 -0.025 0.000 0.992 40 L HN 0.332 nan 8.230 nan 0.000 0.447 41 G N -1.098 107.653 108.800 -0.082 0.000 3.042 41 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 41 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 41 G C 0.782 175.610 174.900 -0.120 0.000 1.166 41 G CA -0.389 44.637 45.100 -0.124 0.000 0.767 41 G HN 0.235 nan 8.290 nan 0.000 0.546 42 R N 0.569 121.017 120.500 -0.086 0.000 2.265 42 R HA 0.324 4.664 4.340 0.000 0.000 0.314 42 R C 0.596 176.872 176.300 -0.039 0.000 1.053 42 R CA -0.708 55.358 56.100 -0.057 0.000 0.931 42 R CB 1.327 31.615 30.300 -0.020 0.000 1.024 42 R HN -0.015 nan 8.270 nan 0.000 0.457 43 I N 2.220 122.770 120.570 -0.033 0.000 2.368 43 I HA -0.046 4.125 4.170 0.000 0.000 0.238 43 I C 1.508 177.630 176.117 0.008 0.000 1.076 43 I CA 0.843 62.128 61.300 -0.025 0.000 1.397 43 I CB -0.801 37.180 38.000 -0.032 0.000 1.141 43 I HN 0.714 nan 8.210 nan 0.000 0.430 44 R N 0.062 120.587 120.500 0.042 0.000 3.750 44 R HA -0.251 4.089 4.340 0.000 0.000 0.495 44 R C 0.751 177.114 176.300 0.106 0.000 0.241 44 R CA 1.136 57.282 56.100 0.076 0.000 1.551 44 R CB -1.957 28.370 30.300 0.045 0.000 0.956 44 R HN 0.444 nan 8.270 nan 0.000 0.584 45 A N -0.037 122.830 122.820 0.078 0.000 2.409 45 A HA 0.437 4.757 4.320 0.000 0.000 0.246 45 A C 1.163 178.790 177.584 0.072 0.000 1.099 45 A CA 0.699 52.787 52.037 0.085 0.000 0.789 45 A CB 0.170 19.206 19.000 0.059 0.000 1.053 45 A HN 0.867 nan 8.150 nan 0.000 0.503 46 G N -1.473 107.380 108.800 0.088 0.000 3.934 46 G HA2 0.416 4.376 3.960 0.000 0.000 0.212 46 G HA3 0.416 4.376 3.960 0.000 0.000 0.212 46 G C -0.550 174.400 174.900 0.083 0.000 1.126 46 G CA 0.404 45.544 45.100 0.067 0.000 0.877 46 G HN 0.787 nan 8.290 nan 0.000 0.556 47 V N 2.527 122.500 119.914 0.098 0.000 2.409 47 V HA 0.605 4.725 4.120 0.000 0.000 0.291 47 V C -0.365 175.775 176.094 0.075 0.000 1.020 47 V CA -0.609 61.751 62.300 0.099 0.000 0.848 47 V CB 1.460 33.371 31.823 0.147 0.000 0.990 47 V HN 0.210 nan 8.190 nan 0.000 0.430 48 L N 3.829 125.095 121.223 0.073 0.000 2.341 48 L HA 0.628 4.968 4.340 0.000 0.000 0.278 48 L C 0.219 177.119 176.870 0.048 0.000 1.005 48 L CA -0.686 54.194 54.840 0.066 0.000 0.818 48 L CB 1.779 43.889 42.059 0.084 0.000 1.259 48 L HN 0.539 nan 8.230 nan 0.000 0.418 49 E N 1.002 121.226 120.200 0.040 0.000 2.392 49 E HA -0.000 4.350 4.350 0.000 0.000 0.259 49 E C 0.315 176.923 176.600 0.014 0.000 1.108 49 E CA -0.179 56.237 56.400 0.028 0.000 0.916 49 E CB 1.198 30.923 29.700 0.042 0.000 0.989 49 E HN 0.550 nan 8.360 nan 0.000 0.432 50 Q N 1.397 121.192 119.800 -0.008 0.000 2.124 50 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 50 Q C 1.921 177.862 176.000 -0.098 0.000 0.977 50 Q CA 1.757 57.537 55.803 -0.039 0.000 0.850 50 Q CB -0.237 28.478 28.738 -0.039 0.000 0.901 50 Q HN 0.833 nan 8.270 nan 0.000 0.429 51 G N 0.784 109.484 108.800 -0.167 0.000 2.422 51 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 51 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 51 G C 1.341 176.121 174.900 -0.200 0.000 1.146 51 G CA 0.875 45.730 45.100 -0.408 0.000 0.769 51 G HN 0.410 nan 8.290 nan 0.000 0.547 52 M N 0.212 119.810 119.600 -0.005 0.000 2.288 52 M HA 0.069 4.549 4.480 0.000 0.000 0.266 52 M C 2.379 178.694 176.300 0.025 0.000 1.072 52 M CA 0.782 56.124 55.300 0.070 0.000 1.132 52 M CB 0.057 32.719 32.600 0.104 0.000 1.386 52 M HN 0.063 nan 8.290 nan 0.000 0.432 53 V N 1.131 121.043 119.914 -0.003 0.000 2.343 53 V HA -0.286 3.834 4.120 0.000 0.000 0.247 53 V C 1.665 177.742 176.094 -0.029 0.000 1.051 53 V CA 2.065 64.356 62.300 -0.014 0.000 1.036 53 V CB -0.791 31.019 31.823 -0.023 0.000 0.654 53 V HN 0.493 nan 8.190 nan 0.000 0.451 54 D N -0.515 119.854 120.400 -0.051 0.000 2.183 54 D HA -0.085 4.555 4.640 0.000 0.000 0.203 54 D C 1.920 178.204 176.300 -0.027 0.000 0.969 54 D CA 0.724 54.693 54.000 -0.051 0.000 0.842 54 D CB -0.079 40.671 40.800 -0.085 0.000 0.957 54 D HN 0.332 nan 8.370 nan 0.000 0.484 55 L N 0.647 121.863 121.223 -0.011 0.000 2.093 55 L HA -0.051 4.289 4.340 0.000 0.000 0.208 55 L C 2.151 179.023 176.870 0.004 0.000 1.085 55 L CA 1.096 55.950 54.840 0.024 0.000 0.755 55 L CB -0.299 41.809 42.059 0.082 0.000 0.904 55 L HN -0.021 nan 8.230 nan 0.000 0.435 56 L N -1.039 120.188 121.223 0.006 0.000 2.093 56 L HA -0.183 4.157 4.340 0.000 0.000 0.208 56 L C 2.730 179.594 176.870 -0.011 0.000 1.085 56 L CA 1.232 56.073 54.840 0.003 0.000 0.755 56 L CB -0.463 41.605 42.059 0.015 0.000 0.904 56 L HN 0.277 nan 8.230 nan 0.000 0.435 57 R N 0.377 120.868 120.500 -0.016 0.000 2.092 57 R HA -0.212 4.129 4.340 0.000 0.000 0.231 57 R C 2.195 178.488 176.300 -0.012 0.000 1.119 57 R CA 1.614 57.703 56.100 -0.018 0.000 0.970 57 R CB -0.050 30.236 30.300 -0.022 0.000 0.864 57 R HN 0.336 nan 8.270 nan 0.000 0.440 58 E N -0.315 119.880 120.200 -0.009 0.000 2.150 58 E HA -0.128 4.222 4.350 0.000 0.000 0.193 58 E C 1.330 177.913 176.600 -0.028 0.000 0.985 58 E CA 0.991 57.388 56.400 -0.004 0.000 0.814 58 E CB -0.013 29.696 29.700 0.015 0.000 0.752 58 E HN 0.468 nan 8.360 nan 0.000 0.466 59 A N 0.115 122.908 122.820 -0.045 0.000 2.235 59 A HA 0.173 4.494 4.320 0.000 0.000 0.208 59 A C 1.640 179.208 177.584 -0.028 0.000 1.172 59 A CA 0.874 52.874 52.037 -0.063 0.000 0.786 59 A CB -0.623 18.339 19.000 -0.064 0.000 0.804 59 A HN 0.436 nan 8.150 nan 0.000 0.479 60 G N -1.607 107.184 108.800 -0.015 0.000 2.198 60 G HA2 -0.161 3.800 3.960 0.000 0.000 0.260 60 G HA3 -0.161 3.800 3.960 0.000 0.000 0.260 60 G C 0.366 175.264 174.900 -0.004 0.000 1.025 60 G CA 0.491 45.588 45.100 -0.006 0.000 0.769 60 G HN 1.409 nan 8.290 nan 0.000 0.507 61 V N 0.839 120.751 119.914 -0.004 0.000 2.361 61 V HA 0.541 4.662 4.120 0.000 0.000 0.252 61 V C 0.500 176.594 176.094 0.000 0.000 0.986 61 V CA 0.316 62.619 62.300 0.005 0.000 1.033 61 V CB 0.659 32.490 31.823 0.013 0.000 1.282 61 V HN 0.433 nan 8.190 nan 0.000 0.514 62 D N 1.472 121.861 120.400 -0.018 0.000 2.525 62 D HA 0.033 4.673 4.640 0.000 0.000 0.231 62 D C 1.485 177.744 176.300 -0.067 0.000 1.216 62 D CA -0.363 53.607 54.000 -0.049 0.000 0.813 62 D CB 0.089 40.858 40.800 -0.051 0.000 1.108 62 D HN 0.410 nan 8.370 nan 0.000 0.524 63 R N 1.153 121.629 120.500 -0.039 0.000 2.097 63 R HA -0.078 4.262 4.340 0.000 0.000 0.236 63 R C 2.197 178.463 176.300 -0.056 0.000 1.135 63 R CA 1.219 57.297 56.100 -0.038 0.000 0.934 63 R CB -0.043 30.247 30.300 -0.015 0.000 0.846 63 R HN 0.014 nan 8.270 nan 0.000 0.431 64 R N 0.273 120.750 120.500 -0.039 0.000 2.096 64 R HA -0.156 4.184 4.340 0.000 0.000 0.235 64 R C 2.293 178.486 176.300 -0.180 0.000 1.127 64 R CA 1.678 57.758 56.100 -0.032 0.000 0.968 64 R CB -0.317 30.021 30.300 0.063 0.000 0.861 64 R HN 0.392 nan 8.270 nan 0.000 0.440 65 M N -0.325 119.066 119.600 -0.348 0.000 2.132 65 M HA -0.092 4.388 4.480 0.000 0.000 0.263 65 M C 2.030 178.062 176.300 -0.448 0.000 1.065 65 M CA 1.864 56.681 55.300 -0.806 0.000 1.122 65 M CB -0.119 32.066 32.600 -0.692 0.000 1.365 65 M HN 0.115 nan 8.290 nan 0.000 0.411 66 A N 0.405 123.081 122.820 -0.240 0.000 2.070 66 A HA -0.194 4.127 4.320 0.000 0.000 0.220 66 A C 2.177 179.692 177.584 -0.114 0.000 1.159 66 A CA 1.738 53.688 52.037 -0.146 0.000 0.656 66 A CB -0.708 18.237 19.000 -0.092 0.000 0.800 66 A HN 0.669 nan 8.150 nan 0.000 0.453 67 R N -0.910 119.520 120.500 -0.117 0.000 2.074 67 R HA -0.030 4.310 4.340 0.000 0.000 0.218 67 R C 0.773 177.043 176.300 -0.050 0.000 1.137 67 R CA 1.233 57.295 56.100 -0.064 0.000 0.998 67 R CB 0.016 30.293 30.300 -0.038 0.000 0.895 67 R HN 0.352 nan 8.270 nan 0.000 0.442 68 D N -0.094 120.266 120.400 -0.067 0.000 2.327 68 D HA 0.083 4.723 4.640 0.000 0.000 0.205 68 D C 0.629 176.950 176.300 0.035 0.000 0.989 68 D CA 0.491 54.505 54.000 0.024 0.000 0.873 68 D CB -0.009 40.885 40.800 0.156 0.000 0.955 68 D HN 0.304 nan 8.370 nan 0.000 0.515 69 G N 0.443 109.150 108.800 -0.155 0.000 2.594 69 G HA2 0.410 4.370 3.960 0.000 0.000 0.243 69 G HA3 0.410 4.370 3.960 0.000 0.000 0.243 69 G C -0.362 174.533 174.900 -0.009 0.000 1.229 69 G CA -0.314 44.741 45.100 -0.075 0.000 0.843 69 G HN 0.090 nan 8.290 nan 0.000 0.578 70 L N 0.525 121.753 121.223 0.007 0.000 2.341 70 L HA 0.361 4.701 4.340 0.000 0.000 0.278 70 L C -0.285 176.567 176.870 -0.030 0.000 1.005 70 L CA -0.987 53.861 54.840 0.014 0.000 0.818 70 L CB 2.312 44.401 42.059 0.051 0.000 1.259 70 L HN 0.172 nan 8.230 nan 0.000 0.418 71 V N 2.524 122.476 119.914 0.064 0.000 2.385 71 V HA 0.254 4.374 4.120 0.000 0.000 0.269 71 V C -0.108 176.138 176.094 0.253 0.000 1.043 71 V CA -0.346 62.008 62.300 0.088 0.000 0.906 71 V CB 0.476 32.339 31.823 0.065 0.000 0.995 71 V HN 0.623 nan 8.190 nan 0.000 0.467 72 H N 3.461 122.581 119.070 0.084 0.000 2.457 72 H HA 0.368 4.924 4.556 0.000 0.000 0.335 72 H C 0.100 175.480 175.328 0.087 0.000 1.115 72 H CA -0.632 55.471 56.048 0.092 0.000 1.219 72 H CB 2.144 31.980 29.762 0.122 0.000 1.471 72 H HN 0.682 nan 8.280 nan 0.000 0.491 73 E N 1.965 122.265 120.200 0.167 0.000 2.498 73 E HA 0.206 4.556 4.350 0.000 0.000 0.203 73 E C 0.475 177.124 176.600 0.082 0.000 1.013 73 E CA -0.352 56.112 56.400 0.107 0.000 0.927 73 E CB 1.402 31.143 29.700 0.067 0.000 1.012 73 E HN 0.670 nan 8.360 nan 0.000 0.482 74 G N 0.593 109.439 108.800 0.077 0.000 2.677 74 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 74 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 74 G C -1.839 173.082 174.900 0.035 0.000 1.435 74 G CA -0.459 44.666 45.100 0.041 0.000 0.826 74 G HN 0.003 nan 8.290 nan 0.000 0.491 75 V N -0.686 119.231 119.914 0.006 0.000 3.114 75 V HA 0.827 4.948 4.120 0.000 0.000 0.308 75 V C -1.331 174.791 176.094 0.047 0.000 1.168 75 V CA -0.829 61.487 62.300 0.027 0.000 1.015 75 V CB 2.283 34.058 31.823 -0.079 0.000 1.050 75 V HN 0.820 nan 8.190 nan 0.000 0.433 76 E N 4.151 124.416 120.200 0.108 0.000 2.222 76 E HA 0.517 4.867 4.350 0.000 0.000 0.267 76 E C -1.483 175.218 176.600 0.168 0.000 0.884 76 E CA -0.785 55.680 56.400 0.107 0.000 0.764 76 E CB 2.298 32.042 29.700 0.073 0.000 1.169 76 E HN 0.459 nan 8.360 nan 0.000 0.413 77 I N 1.935 122.595 120.570 0.151 0.000 2.378 77 I HA 0.400 4.570 4.170 0.000 0.000 0.291 77 I C -0.139 176.115 176.117 0.227 0.000 0.992 77 I CA -0.668 60.739 61.300 0.178 0.000 1.154 77 I CB 1.147 39.214 38.000 0.113 0.000 1.315 77 I HN 0.460 nan 8.210 nan 0.000 0.448 78 A N 7.864 130.804 122.820 0.200 0.000 2.271 78 A HA 0.854 5.174 4.320 0.000 0.000 0.317 78 A C -0.924 176.822 177.584 0.270 0.000 1.245 78 A CA -0.336 51.807 52.037 0.176 0.000 0.857 78 A CB 0.594 19.631 19.000 0.063 0.000 1.175 78 A HN 0.577 nan 8.150 nan 0.000 0.512 79 F N -0.154 119.798 119.950 0.004 0.000 2.641 79 F HA 0.661 5.188 4.527 0.000 0.000 0.308 79 F C 0.337 176.133 175.800 -0.008 0.000 1.105 79 F CA -0.809 57.189 58.000 -0.004 0.000 0.964 79 F CB 1.201 40.198 39.000 -0.006 0.000 1.294 79 F HN 1.538 nan 8.300 nan 0.000 0.442 80 A N 2.073 124.844 122.820 -0.082 0.000 2.462 80 A HA 0.237 4.557 4.320 0.000 0.000 0.294 80 A C 1.827 179.270 177.584 -0.235 0.000 1.461 80 A CA 1.997 53.937 52.037 -0.161 0.000 0.765 80 A CB -2.080 16.851 19.000 -0.116 0.000 1.071 80 A HN 3.085 nan 8.150 nan 0.000 0.401 81 G N -1.553 107.144 108.800 -0.171 0.000 2.729 81 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 81 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 81 G C 0.339 175.132 174.900 -0.178 0.000 1.252 81 G CA 0.928 45.939 45.100 -0.148 0.000 0.751 81 G HN 2.116 nan 8.290 nan 0.000 0.527 82 Q N 1.457 121.071 119.800 -0.311 0.000 2.382 82 Q HA 0.649 4.989 4.340 0.000 0.000 0.229 82 Q C -0.315 175.579 176.000 -0.178 0.000 1.006 82 Q CA -0.043 55.597 55.803 -0.271 0.000 0.916 82 Q CB 1.034 29.564 28.738 -0.347 0.000 1.235 82 Q HN 0.622 nan 8.270 nan 0.000 0.512 83 R N 0.917 121.377 120.500 -0.067 0.000 2.483 83 R HA 0.444 4.784 4.340 0.000 0.000 0.303 83 R C -0.690 175.644 176.300 0.057 0.000 0.987 83 R CA -0.714 55.398 56.100 0.019 0.000 0.881 83 R CB 1.637 31.942 30.300 0.007 0.000 1.177 83 R HN 0.454 nan 8.270 nan 0.000 0.451 84 R N 2.469 123.048 120.500 0.131 0.000 2.445 84 R HA 0.369 4.709 4.340 0.000 0.000 0.308 84 R C -0.300 176.059 176.300 0.098 0.000 0.961 84 R CA -0.864 55.315 56.100 0.130 0.000 0.862 84 R CB 2.126 32.555 30.300 0.214 0.000 1.144 84 R HN 0.500 nan 8.270 nan 0.000 0.447 85 R N 3.058 123.598 120.500 0.066 0.000 2.346 85 R HA 0.433 4.773 4.340 0.000 0.000 0.311 85 R C -0.571 175.753 176.300 0.040 0.000 0.983 85 R CA -0.480 55.649 56.100 0.048 0.000 0.880 85 R CB 0.769 31.089 30.300 0.034 0.000 1.100 85 R HN 0.561 nan 8.270 nan 0.000 0.453 86 I N 3.585 124.171 120.570 0.028 0.000 2.312 86 I HA 0.106 4.276 4.170 0.000 0.000 0.290 86 I C -0.172 175.954 176.117 0.014 0.000 1.008 86 I CA -0.470 60.840 61.300 0.018 0.000 1.226 86 I CB 1.513 39.513 38.000 -0.000 0.000 1.371 86 I HN 0.519 nan 8.210 nan 0.000 0.468 87 D N 7.255 127.667 120.400 0.020 0.000 2.402 87 D HA 0.148 4.788 4.640 0.000 0.000 0.235 87 D C 0.966 177.283 176.300 0.029 0.000 1.226 87 D CA 0.079 54.093 54.000 0.023 0.000 0.918 87 D CB 0.946 41.759 40.800 0.020 0.000 1.043 87 D HN 0.476 nan 8.370 nan 0.000 0.506 88 L N 3.433 124.680 121.223 0.040 0.000 2.056 88 L HA -0.142 4.199 4.340 0.000 0.000 0.207 88 L C 2.501 179.403 176.870 0.054 0.000 1.078 88 L CA 0.939 55.814 54.840 0.058 0.000 0.749 88 L CB -0.248 41.870 42.059 0.099 0.000 0.901 88 L HN 0.336 nan 8.230 nan 0.000 0.433 89 K N 0.874 121.305 120.400 0.051 0.000 1.991 89 K HA -0.243 4.077 4.320 0.000 0.000 0.212 89 K C 2.329 178.946 176.600 0.028 0.000 1.049 89 K CA 2.082 58.394 56.287 0.041 0.000 0.932 89 K CB -0.056 32.467 32.500 0.039 0.000 0.717 89 K HN 0.290 nan 8.250 nan 0.000 0.441 90 R N 0.298 120.812 120.500 0.023 0.000 2.115 90 R HA -0.031 4.309 4.340 0.000 0.000 0.226 90 R C 2.121 178.429 176.300 0.014 0.000 1.100 90 R CA 1.150 57.260 56.100 0.016 0.000 0.980 90 R CB -0.444 29.864 30.300 0.013 0.000 0.875 90 R HN 0.184 nan 8.270 nan 0.000 0.445 91 L N 1.567 122.800 121.223 0.017 0.000 2.240 91 L HA 0.008 4.348 4.340 0.000 0.000 0.211 91 L C 2.082 178.959 176.870 0.012 0.000 1.106 91 L CA 1.258 56.106 54.840 0.013 0.000 0.793 91 L CB -0.096 41.971 42.059 0.014 0.000 0.927 91 L HN 0.441 nan 8.230 nan 0.000 0.446 92 S N -1.217 114.493 115.700 0.018 0.000 2.535 92 S HA 0.208 4.678 4.470 0.000 0.000 0.214 92 S C 1.229 175.834 174.600 0.009 0.000 0.980 92 S CA 0.285 58.493 58.200 0.014 0.000 0.907 92 S CB 0.634 63.849 63.200 0.025 0.000 0.790 92 S HN 0.426 nan 8.310 nan 0.000 0.510 93 G N 0.438 109.245 108.800 0.010 0.000 2.414 93 G HA2 0.290 4.250 3.960 0.000 0.000 0.256 93 G HA3 0.290 4.250 3.960 0.000 0.000 0.256 93 G C 0.899 175.804 174.900 0.008 0.000 1.128 93 G CA 0.078 45.182 45.100 0.007 0.000 0.944 93 G HN 1.751 nan 8.290 nan 0.000 0.500 94 G N -1.298 107.510 108.800 0.013 0.000 2.157 94 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 94 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 94 G C 0.425 175.335 174.900 0.017 0.000 0.979 94 G CA 1.104 46.212 45.100 0.014 0.000 0.650 94 G HN 1.063 nan 8.290 nan 0.000 0.529 95 K N 0.665 121.079 120.400 0.023 0.000 2.095 95 K HA 0.687 5.007 4.320 0.000 0.000 0.252 95 K C 0.483 177.115 176.600 0.054 0.000 0.977 95 K CA 0.175 56.479 56.287 0.028 0.000 0.900 95 K CB 1.449 33.962 32.500 0.022 0.000 1.060 95 K HN 0.389 nan 8.250 nan 0.000 0.449 96 T N -2.870 111.721 114.554 0.061 0.000 2.812 96 T HA 0.598 4.948 4.350 0.000 0.000 0.294 96 T C -0.379 174.384 174.700 0.106 0.000 1.159 96 T CA -0.951 61.207 62.100 0.097 0.000 1.008 96 T CB 1.078 69.998 68.868 0.086 0.000 1.289 96 T HN 0.375 nan 8.240 nan 0.000 0.514 97 V N -1.906 118.096 119.914 0.148 0.000 3.019 97 V HA 0.924 5.044 4.120 0.000 0.000 0.317 97 V C -0.569 175.569 176.094 0.073 0.000 1.094 97 V CA -0.786 61.592 62.300 0.129 0.000 1.000 97 V CB 1.602 33.554 31.823 0.216 0.000 1.060 97 V HN 1.114 nan 8.190 nan 0.000 0.443 98 T N 1.742 116.316 114.554 0.033 0.000 2.824 98 T HA 0.582 4.932 4.350 0.000 0.000 0.282 98 T C -0.544 174.142 174.700 -0.024 0.000 0.993 98 T CA -0.343 61.747 62.100 -0.016 0.000 0.967 98 T CB 1.552 70.420 68.868 0.000 0.000 0.960 98 T HN 0.685 nan 8.240 nan 0.000 0.441 99 V N 4.777 124.616 119.914 -0.124 0.000 2.364 99 V HA 0.465 4.586 4.120 0.000 0.000 0.272 99 V C -1.068 175.094 176.094 0.113 0.000 1.036 99 V CA -0.425 61.838 62.300 -0.062 0.000 0.880 99 V CB 0.108 31.799 31.823 -0.219 0.000 0.991 99 V HN 0.829 nan 8.190 nan 0.000 0.460 100 Y N 3.758 124.042 120.300 -0.027 0.000 2.313 100 Y HA 0.565 5.115 4.550 0.000 0.000 0.320 100 Y C 0.465 176.370 175.900 0.009 0.000 1.171 100 Y CA -0.815 57.280 58.100 -0.008 0.000 1.093 100 Y CB 1.285 39.741 38.460 -0.006 0.000 1.224 100 Y HN 0.735 nan 8.280 nan 0.000 0.421 101 G N 4.065 112.674 108.800 -0.318 0.000 2.464 101 G HA2 -0.046 3.914 3.960 0.000 0.000 0.231 101 G HA3 -0.046 3.914 3.960 0.000 0.000 0.231 101 G C 0.636 175.387 174.900 -0.248 0.000 1.267 101 G CA 0.306 45.258 45.100 -0.248 0.000 0.863 101 G HN 0.918 nan 8.290 nan 0.000 0.559 102 Q N 0.669 120.408 119.800 -0.103 0.000 2.124 102 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 102 Q C 2.448 178.400 176.000 -0.080 0.000 0.977 102 Q CA 1.922 57.691 55.803 -0.056 0.000 0.850 102 Q CB -0.194 28.540 28.738 -0.006 0.000 0.901 102 Q HN 0.666 nan 8.270 nan 0.000 0.429 103 T N 0.621 115.115 114.554 -0.100 0.000 2.759 103 T HA -0.153 4.197 4.350 0.000 0.000 0.269 103 T C 1.324 175.949 174.700 -0.124 0.000 1.042 103 T CA 1.546 63.592 62.100 -0.090 0.000 1.140 103 T CB -0.142 68.672 68.868 -0.090 0.000 0.864 103 T HN 0.328 nan 8.240 nan 0.000 0.455 104 E N 0.610 120.658 120.200 -0.253 0.000 2.047 104 E HA -0.021 4.329 4.350 0.000 0.000 0.191 104 E C 2.396 178.911 176.600 -0.141 0.000 0.987 104 E CA 0.457 56.661 56.400 -0.327 0.000 0.799 104 E CB -0.671 28.461 29.700 -0.947 0.000 0.752 104 E HN 0.229 nan 8.360 nan 0.000 0.449 105 V N 0.773 120.616 119.914 -0.120 0.000 2.287 105 V HA -0.308 3.812 4.120 0.000 0.000 0.248 105 V C 2.143 178.265 176.094 0.047 0.000 1.053 105 V CA 2.284 64.625 62.300 0.069 0.000 1.027 105 V CB -0.890 30.976 31.823 0.073 0.000 0.646 105 V HN 0.348 nan 8.190 nan 0.000 0.447 106 T N -0.354 114.208 114.554 0.012 0.000 2.708 106 T HA -0.246 4.104 4.350 0.000 0.000 0.266 106 T C 2.033 176.750 174.700 0.029 0.000 1.037 106 T CA 1.853 63.968 62.100 0.026 0.000 1.146 106 T CB -0.309 68.572 68.868 0.021 0.000 0.865 106 T HN 0.412 nan 8.240 nan 0.000 0.435 107 R N 0.951 121.457 120.500 0.011 0.000 2.083 107 R HA -0.166 4.174 4.340 0.000 0.000 0.237 107 R C 1.862 178.182 176.300 0.035 0.000 1.137 107 R CA 2.037 58.146 56.100 0.015 0.000 0.951 107 R CB -0.345 29.954 30.300 -0.002 0.000 0.851 107 R HN 0.286 nan 8.270 nan 0.000 0.434 108 D N 0.583 121.017 120.400 0.056 0.000 2.097 108 D HA -0.158 4.482 4.640 0.000 0.000 0.195 108 D C 2.030 178.359 176.300 0.049 0.000 0.989 108 D CA 1.177 55.219 54.000 0.070 0.000 0.827 108 D CB -0.238 40.634 40.800 0.120 0.000 0.966 108 D HN 0.267 nan 8.370 nan 0.000 0.456 109 L N -0.147 121.104 121.223 0.047 0.000 2.083 109 L HA -0.115 4.225 4.340 0.000 0.000 0.209 109 L C 2.545 179.432 176.870 0.027 0.000 1.083 109 L CA 0.798 55.657 54.840 0.031 0.000 0.752 109 L CB -0.267 41.811 42.059 0.031 0.000 0.899 109 L HN 0.025 nan 8.230 nan 0.000 0.433 110 M N -0.885 118.739 119.600 0.041 0.000 2.159 110 M HA -0.225 4.255 4.480 0.000 0.000 0.263 110 M C 2.153 178.473 176.300 0.034 0.000 1.063 110 M CA 1.616 56.947 55.300 0.053 0.000 1.110 110 M CB -0.210 32.428 32.600 0.064 0.000 1.374 110 M HN 0.193 nan 8.290 nan 0.000 0.411 111 E N 0.092 120.307 120.200 0.026 0.000 2.047 111 E HA -0.154 4.196 4.350 0.000 0.000 0.191 111 E C 2.019 178.624 176.600 0.008 0.000 0.987 111 E CA 1.208 57.618 56.400 0.017 0.000 0.799 111 E CB -0.018 29.694 29.700 0.021 0.000 0.752 111 E HN 0.489 nan 8.360 nan 0.000 0.449 112 A N 1.167 123.991 122.820 0.006 0.000 1.908 112 A HA -0.237 4.083 4.320 0.000 0.000 0.218 112 A C 2.093 179.656 177.584 -0.034 0.000 1.181 112 A CA 1.720 53.752 52.037 -0.008 0.000 0.627 112 A CB -0.500 18.498 19.000 -0.004 0.000 0.818 112 A HN 0.125 nan 8.150 nan 0.000 0.445 113 R N -0.693 119.785 120.500 -0.037 0.000 2.073 113 R HA -0.139 4.201 4.340 0.000 0.000 0.234 113 R C 2.274 178.534 176.300 -0.068 0.000 1.134 113 R CA 1.502 57.556 56.100 -0.076 0.000 0.952 113 R CB -0.282 29.987 30.300 -0.051 0.000 0.850 113 R HN 0.567 nan 8.270 nan 0.000 0.433 114 E N 0.177 120.366 120.200 -0.018 0.000 2.070 114 E HA -0.218 4.132 4.350 0.000 0.000 0.197 114 E C 1.732 178.321 176.600 -0.018 0.000 1.004 114 E CA 1.584 57.981 56.400 -0.004 0.000 0.805 114 E CB -0.128 29.581 29.700 0.015 0.000 0.744 114 E HN 0.473 nan 8.360 nan 0.000 0.451 115 A N 0.860 123.669 122.820 -0.019 0.000 1.969 115 A HA -0.158 4.162 4.320 0.000 0.000 0.218 115 A C 2.301 179.869 177.584 -0.027 0.000 1.169 115 A CA 2.031 54.060 52.037 -0.014 0.000 0.635 115 A CB -0.558 18.438 19.000 -0.006 0.000 0.810 115 A HN 0.380 nan 8.150 nan 0.000 0.445 116 S N -1.619 114.040 115.700 -0.068 0.000 2.481 116 S HA 0.276 4.746 4.470 0.000 0.000 0.231 116 S C 1.609 176.151 174.600 -0.098 0.000 0.996 116 S CA 1.276 59.414 58.200 -0.103 0.000 0.942 116 S CB -0.565 62.468 63.200 -0.278 0.000 0.768 116 S HN 1.952 nan 8.310 nan 0.000 0.520 117 G N 0.855 109.606 108.800 -0.082 0.000 2.184 117 G HA2 -0.160 3.801 3.960 0.000 0.000 0.264 117 G HA3 -0.160 3.801 3.960 0.000 0.000 0.264 117 G C 0.297 175.160 174.900 -0.062 0.000 0.975 117 G CA 0.144 45.220 45.100 -0.041 0.000 0.642 117 G HN 1.372 nan 8.290 nan 0.000 0.536 118 A N 0.334 123.042 122.820 -0.187 0.000 2.445 118 A HA 0.598 4.918 4.320 0.000 0.000 0.242 118 A C 0.970 178.508 177.584 -0.076 0.000 1.075 118 A CA 1.113 53.051 52.037 -0.163 0.000 0.777 118 A CB 0.193 18.956 19.000 -0.394 0.000 1.013 118 A HN 0.929 nan 8.150 nan 0.000 0.493 119 T N 2.487 117.023 114.554 -0.029 0.000 2.902 119 T HA 0.411 4.761 4.350 0.000 0.000 0.301 119 T C 0.074 174.732 174.700 -0.070 0.000 1.012 119 T CA 0.664 62.747 62.100 -0.028 0.000 1.151 119 T CB 0.060 68.924 68.868 -0.006 0.000 0.946 119 T HN 0.643 nan 8.240 nan 0.000 0.542 120 T N 2.727 117.231 114.554 -0.083 0.000 3.011 120 T HA 0.372 4.722 4.350 0.000 0.000 0.303 120 T C -0.532 174.056 174.700 -0.187 0.000 0.997 120 T CA -0.601 61.388 62.100 -0.184 0.000 1.007 120 T CB 1.228 69.984 68.868 -0.187 0.000 1.017 120 T HN 0.341 nan 8.240 nan 0.000 0.443 121 V N 4.601 124.354 119.914 -0.269 0.000 2.275 121 V HA 0.370 4.491 4.120 0.000 0.000 0.272 121 V C -0.713 175.247 176.094 -0.223 0.000 1.028 121 V CA -0.820 61.374 62.300 -0.178 0.000 0.810 121 V CB -0.453 31.256 31.823 -0.191 0.000 1.043 121 V HN 0.781 nan 8.190 nan 0.000 0.453 122 Y N 2.090 122.372 120.300 -0.031 0.000 2.298 122 Y HA 0.278 4.829 4.550 0.000 0.000 0.329 122 Y C 1.303 177.194 175.900 -0.014 0.000 1.293 122 Y CA -0.205 57.878 58.100 -0.028 0.000 1.388 122 Y CB 0.464 38.916 38.460 -0.013 0.000 1.309 122 Y HN 0.605 nan 8.280 nan 0.000 0.544 123 Q N -0.649 119.250 119.800 0.165 0.000 2.453 123 Q HA -0.219 4.121 4.340 0.000 0.000 0.294 123 Q C -0.869 175.179 176.000 0.081 0.000 1.295 123 Q CA 0.381 56.236 55.803 0.088 0.000 0.853 123 Q CB -1.315 27.473 28.738 0.083 0.000 1.193 123 Q HN 0.615 nan 8.270 nan 0.000 0.461 124 A N 0.181 123.030 122.820 0.047 0.000 2.366 124 A HA 0.720 5.040 4.320 0.000 0.000 0.322 124 A C 0.402 178.039 177.584 0.088 0.000 1.397 124 A CA 0.335 52.420 52.037 0.081 0.000 0.984 124 A CB 0.536 19.447 19.000 -0.149 0.000 1.149 124 A HN 0.497 nan 8.150 nan 0.000 0.540 125 A N 2.038 124.938 122.820 0.134 0.000 2.257 125 A HA 0.637 4.957 4.320 0.000 0.000 0.289 125 A C 0.604 178.257 177.584 0.115 0.000 1.095 125 A CA -0.333 51.758 52.037 0.090 0.000 0.836 125 A CB -0.134 18.904 19.000 0.063 0.000 1.111 125 A HN 0.972 nan 8.150 nan 0.000 0.497 126 E N -1.115 119.126 120.200 0.068 0.000 2.202 126 E HA -0.137 4.213 4.350 0.000 0.000 0.214 126 E C -0.248 176.411 176.600 0.098 0.000 1.303 126 E CA 0.762 57.201 56.400 0.065 0.000 0.714 126 E CB -1.789 27.945 29.700 0.057 0.000 1.130 126 E HN 0.453 nan 8.360 nan 0.000 0.356 127 V N 1.201 121.167 119.914 0.087 0.000 2.673 127 V HA 0.088 4.208 4.120 0.000 0.000 0.303 127 V C 0.830 176.942 176.094 0.030 0.000 1.046 127 V CA 0.532 62.887 62.300 0.093 0.000 1.126 127 V CB 0.800 32.638 31.823 0.024 0.000 0.934 127 V HN 0.209 nan 8.190 nan 0.000 0.487 128 R N 4.768 125.282 120.500 0.024 0.000 2.621 128 R HA 0.569 4.909 4.340 0.000 0.000 0.284 128 R C -1.264 174.831 176.300 -0.341 0.000 0.998 128 R CA -0.721 55.285 56.100 -0.157 0.000 0.895 128 R CB 1.980 32.207 30.300 -0.121 0.000 1.195 128 R HN 0.555 nan 8.270 nan 0.000 0.450 129 L N 3.681 124.629 121.223 -0.458 0.000 2.307 129 L HA 0.546 4.886 4.340 0.000 0.000 0.282 129 L C 0.104 176.531 176.870 -0.737 0.000 1.051 129 L CA -0.657 53.933 54.840 -0.416 0.000 0.804 129 L CB 1.065 42.999 42.059 -0.207 0.000 1.197 129 L HN 0.390 nan 8.230 nan 0.000 0.431 130 H N 1.492 120.329 119.070 -0.388 0.000 2.768 130 H HA 0.180 4.736 4.556 0.000 0.000 0.371 130 H C -0.907 174.193 175.328 -0.381 0.000 1.151 130 H CA -0.761 54.959 56.048 -0.548 0.000 1.165 130 H CB 2.101 31.086 29.762 -1.294 0.000 1.722 130 H HN 0.592 nan 8.280 nan 0.000 0.543 131 D N 1.381 121.749 120.400 -0.055 0.000 2.699 131 D HA -0.160 4.480 4.640 0.000 0.000 0.239 131 D C 1.170 177.468 176.300 -0.002 0.000 1.136 131 D CA 0.362 54.380 54.000 0.030 0.000 0.668 131 D CB -1.117 39.773 40.800 0.150 0.000 1.060 131 D HN 0.497 nan 8.370 nan 0.000 0.429 132 L N -0.402 120.806 121.223 -0.025 0.000 2.261 132 L HA -0.195 4.145 4.340 0.000 0.000 0.216 132 L C 2.077 178.873 176.870 -0.123 0.000 1.114 132 L CA 1.224 56.032 54.840 -0.053 0.000 0.777 132 L CB -0.249 41.818 42.059 0.014 0.000 0.910 132 L HN 0.329 nan 8.230 nan 0.000 0.440 133 Q N -0.500 119.239 119.800 -0.102 0.000 2.247 133 Q HA 0.191 4.532 4.340 0.000 0.000 0.211 133 Q C 0.916 176.879 176.000 -0.061 0.000 0.861 133 Q CA -0.024 55.703 55.803 -0.126 0.000 0.949 133 Q CB 0.964 29.620 28.738 -0.136 0.000 1.115 133 Q HN 0.424 nan 8.270 nan 0.000 0.507 134 G N 0.580 109.363 108.800 -0.027 0.000 2.537 134 G HA2 0.057 4.017 3.960 0.000 0.000 0.297 134 G HA3 0.057 4.017 3.960 0.000 0.000 0.297 134 G C 0.098 174.983 174.900 -0.024 0.000 1.310 134 G CA -0.329 44.766 45.100 -0.009 0.000 1.027 134 G HN 0.080 nan 8.290 nan 0.000 0.505 135 E N -1.248 118.939 120.200 -0.022 0.000 2.358 135 E HA -0.004 4.346 4.350 0.000 0.000 0.195 135 E C 0.573 177.142 176.600 -0.053 0.000 1.010 135 E CA 0.203 56.575 56.400 -0.047 0.000 0.856 135 E CB 0.253 29.931 29.700 -0.037 0.000 0.795 135 E HN 0.173 nan 8.360 nan 0.000 0.504 136 R N 1.327 121.823 120.500 -0.008 0.000 2.494 136 R HA 0.246 4.586 4.340 0.000 0.000 0.284 136 R C -2.667 173.698 176.300 0.109 0.000 1.525 136 R CA -2.458 53.655 56.100 0.021 0.000 1.460 136 R CB 0.839 31.148 30.300 0.015 0.000 1.134 136 R HN 0.000 nan 8.270 nan 0.000 0.592 137 P HA 0.242 nan 4.420 nan 0.000 0.276 137 P C -1.248 176.218 177.300 0.278 0.000 1.252 137 P CA -0.170 63.021 63.100 0.151 0.000 0.802 137 P CB 0.866 32.592 31.700 0.044 0.000 1.035 138 Y N -2.326 118.031 120.300 0.096 0.000 2.625 138 Y HA 0.691 5.241 4.550 0.000 0.000 0.338 138 Y C -1.528 174.497 175.900 0.207 0.000 1.123 138 Y CA -1.566 56.608 58.100 0.122 0.000 1.046 138 Y CB 0.560 39.072 38.460 0.086 0.000 1.299 138 Y HN 0.083 nan 8.280 nan 0.000 0.464 139 V N 1.806 121.916 119.914 0.328 0.000 2.540 139 V HA 0.722 4.842 4.120 0.000 0.000 0.302 139 V C -0.355 176.003 176.094 0.440 0.000 1.035 139 V CA -0.320 62.151 62.300 0.285 0.000 0.873 139 V CB 1.657 33.600 31.823 0.201 0.000 0.992 139 V HN 1.047 nan 8.190 nan 0.000 0.428 140 T N 1.546 116.361 114.554 0.436 0.000 2.912 140 T HA 0.945 5.295 4.350 0.000 0.000 0.288 140 T C -0.800 174.143 174.700 0.404 0.000 1.030 140 T CA -0.584 61.725 62.100 0.349 0.000 1.020 140 T CB 2.045 71.073 68.868 0.266 0.000 1.056 140 T HN 0.900 nan 8.240 nan 0.000 0.480 141 F N -1.758 118.240 119.950 0.081 0.000 2.817 141 F HA 0.759 5.286 4.527 0.000 0.000 0.317 141 F C -1.487 174.335 175.800 0.037 0.000 1.168 141 F CA -1.310 56.718 58.000 0.047 0.000 0.911 141 F CB 1.054 40.073 39.000 0.031 0.000 1.337 141 F HN 0.608 nan 8.300 nan 0.000 0.464 142 E N 0.954 121.249 120.200 0.158 0.000 2.187 142 E HA 0.487 4.837 4.350 0.000 0.000 0.268 142 E C -1.327 175.362 176.600 0.147 0.000 0.896 142 E CA -1.063 55.364 56.400 0.043 0.000 0.766 142 E CB 2.627 32.352 29.700 0.041 0.000 1.142 142 E HN 0.560 nan 8.360 nan 0.000 0.408 143 R N 2.930 123.480 120.500 0.083 0.000 2.371 143 R HA 0.119 4.459 4.340 0.000 0.000 0.312 143 R C -0.525 175.810 176.300 0.057 0.000 0.980 143 R CA 0.367 56.542 56.100 0.125 0.000 0.867 143 R CB 0.296 30.702 30.300 0.175 0.000 1.163 143 R HN 0.881 nan 8.270 nan 0.000 0.492 144 D N 2.276 122.707 120.400 0.053 0.000 3.732 144 D HA -0.212 4.428 4.640 0.000 0.000 0.208 144 D C 0.492 176.803 176.300 0.019 0.000 1.153 144 D CA 1.840 55.859 54.000 0.031 0.000 2.311 144 D CB -1.546 39.270 40.800 0.026 0.000 1.212 144 D HN 0.716 nan 8.370 nan 0.000 0.459 145 G N 0.326 109.131 108.800 0.008 0.000 4.449 145 G HA2 0.160 4.120 3.960 0.000 0.000 0.195 145 G HA3 0.160 4.120 3.960 0.000 0.000 0.195 145 G C -0.515 174.375 174.900 -0.017 0.000 0.806 145 G CA 0.282 45.382 45.100 -0.001 0.000 0.774 145 G HN 0.805 nan 8.290 nan 0.000 0.508 146 E N 0.574 120.756 120.200 -0.030 0.000 2.216 146 E HA 0.649 4.999 4.350 0.000 0.000 0.279 146 E C -0.639 175.898 176.600 -0.106 0.000 0.997 146 E CA -0.980 55.385 56.400 -0.058 0.000 0.817 146 E CB 1.870 31.535 29.700 -0.057 0.000 1.096 146 E HN -0.015 nan 8.360 nan 0.000 0.393 147 R N 3.844 124.275 120.500 -0.115 0.000 2.205 147 R HA 0.305 4.646 4.340 0.000 0.000 0.342 147 R C -0.799 175.354 176.300 -0.244 0.000 1.058 147 R CA -0.227 55.775 56.100 -0.162 0.000 0.904 147 R CB 0.010 30.256 30.300 -0.091 0.000 1.089 147 R HN 0.591 nan 8.270 nan 0.000 0.471 148 L N 3.305 124.240 121.223 -0.480 0.000 2.387 148 L HA 0.629 4.969 4.340 0.000 0.000 0.266 148 L C 0.286 176.886 176.870 -0.451 0.000 1.059 148 L CA -1.083 53.435 54.840 -0.538 0.000 0.801 148 L CB 1.445 43.005 42.059 -0.831 0.000 1.223 148 L HN 0.499 nan 8.230 nan 0.000 0.456 149 R N 1.524 121.909 120.500 -0.192 0.000 2.575 149 R HA 0.631 4.971 4.340 0.000 0.000 0.293 149 R C -1.890 174.490 176.300 0.134 0.000 0.983 149 R CA -0.708 55.404 56.100 0.020 0.000 0.887 149 R CB 1.889 32.182 30.300 -0.013 0.000 1.184 149 R HN 0.467 nan 8.270 nan 0.000 0.445 150 L N 3.718 125.109 121.223 0.280 0.000 2.349 150 L HA 0.506 4.846 4.340 0.000 0.000 0.278 150 L C -1.429 175.571 176.870 0.217 0.000 0.996 150 L CA -0.274 54.721 54.840 0.258 0.000 0.825 150 L CB 1.844 44.103 42.059 0.334 0.000 1.243 150 L HN 0.647 nan 8.230 nan 0.000 0.412 151 D N 4.557 125.041 120.400 0.139 0.000 2.175 151 D HA 0.626 5.266 4.640 0.000 0.000 0.248 151 D C -0.487 175.875 176.300 0.104 0.000 1.047 151 D CA 0.120 54.193 54.000 0.120 0.000 0.883 151 D CB 1.732 42.561 40.800 0.049 0.000 1.180 151 D HN 0.855 nan 8.370 nan 0.000 0.438 152 C N -0.218 119.143 119.300 0.100 0.000 3.320 152 C HA 0.435 4.895 4.460 0.000 0.000 0.335 152 C C 0.506 175.508 174.990 0.020 0.000 1.430 152 C CA -0.667 58.398 59.018 0.077 0.000 1.271 152 C CB 1.436 29.238 27.740 0.103 0.000 1.609 152 C HN 0.480 nan 8.230 nan 0.000 0.457 153 D N -0.462 119.922 120.400 -0.027 0.000 2.259 153 D HA 0.201 4.841 4.640 0.000 0.000 0.216 153 D C -0.246 175.765 176.300 -0.483 0.000 0.961 153 D CA 1.675 55.493 54.000 -0.304 0.000 0.878 153 D CB 0.022 40.590 40.800 -0.386 0.000 1.009 153 D HN 0.688 nan 8.370 nan 0.000 0.490 154 Y N -0.600 119.799 120.300 0.164 0.000 2.576 154 Y HA 0.548 5.098 4.550 0.000 0.000 0.346 154 Y C -0.231 175.761 175.900 0.154 0.000 1.018 154 Y CA -1.023 57.190 58.100 0.188 0.000 1.050 154 Y CB 2.017 40.626 38.460 0.248 0.000 1.280 154 Y HN -0.334 nan 8.280 nan 0.000 0.474 155 I N 1.831 122.598 120.570 0.329 0.000 2.466 155 I HA 0.662 4.832 4.170 0.000 0.000 0.289 155 I C -0.757 175.489 176.117 0.214 0.000 1.026 155 I CA -1.053 60.364 61.300 0.195 0.000 1.078 155 I CB 1.906 39.965 38.000 0.099 0.000 1.249 155 I HN 0.709 nan 8.210 nan 0.000 0.429 156 A N 4.536 127.445 122.820 0.147 0.000 2.273 156 A HA 0.673 4.993 4.320 0.000 0.000 0.320 156 A C 0.362 177.985 177.584 0.066 0.000 1.358 156 A CA -0.530 51.577 52.037 0.116 0.000 0.910 156 A CB 0.502 19.542 19.000 0.067 0.000 1.159 156 A HN 0.879 nan 8.150 nan 0.000 0.526 157 G N 0.987 109.825 108.800 0.063 0.000 2.519 157 G HA2 0.390 4.350 3.960 0.000 0.000 0.306 157 G HA3 0.390 4.350 3.960 0.000 0.000 0.306 157 G C 0.125 175.040 174.900 0.024 0.000 0.965 157 G CA -0.130 44.987 45.100 0.028 0.000 1.291 157 G HN 0.753 nan 8.290 nan 0.000 0.450 158 C N 2.700 122.008 119.300 0.012 0.000 2.557 158 C HA 0.187 4.647 4.460 0.000 0.000 0.281 158 C C 0.925 175.917 174.990 0.003 0.000 1.490 158 C CA -0.974 58.052 59.018 0.012 0.000 1.771 158 C CB -0.607 27.142 27.740 0.016 0.000 2.887 158 C HN 0.808 nan 8.230 nan 0.000 0.527 159 D N 0.111 120.508 120.400 -0.006 0.000 2.370 159 D HA 0.349 4.989 4.640 0.000 0.000 0.230 159 D C 1.104 177.410 176.300 0.009 0.000 1.143 159 D CA 0.553 54.550 54.000 -0.004 0.000 0.834 159 D CB -0.215 40.573 40.800 -0.019 0.000 0.944 159 D HN 0.511 nan 8.370 nan 0.000 0.504 160 G N 0.282 109.089 108.800 0.012 0.000 2.796 160 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 160 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 160 G C 0.253 175.158 174.900 0.010 0.000 1.381 160 G CA -0.238 44.884 45.100 0.036 0.000 0.867 160 G HN 0.135 nan 8.290 nan 0.000 0.552 161 F N 0.540 120.397 119.950 -0.155 0.000 2.126 161 F HA -0.029 4.498 4.527 0.000 0.000 0.299 161 F C 2.378 177.931 175.800 -0.411 0.000 1.096 161 F CA 2.676 60.469 58.000 -0.344 0.000 1.255 161 F CB -0.183 38.537 39.000 -0.467 0.000 0.997 161 F HN 0.494 nan 8.300 nan 0.000 0.479 162 H N -0.730 118.276 119.070 -0.106 0.000 2.537 162 H HA 0.314 4.870 4.556 0.000 0.000 0.295 162 H C 1.124 176.374 175.328 -0.129 0.000 1.054 162 H CA 0.062 56.013 56.048 -0.161 0.000 1.156 162 H CB -0.600 29.134 29.762 -0.046 0.000 1.468 162 H HN 0.198 nan 8.280 nan 0.000 0.551 163 G N 0.039 108.800 108.800 -0.065 0.000 2.651 163 G HA2 0.100 4.060 3.960 0.000 0.000 0.260 163 G HA3 0.100 4.060 3.960 0.000 0.000 0.260 163 G C 0.811 175.666 174.900 -0.076 0.000 1.216 163 G CA -0.361 44.709 45.100 -0.050 0.000 0.913 163 G HN 0.348 nan 8.290 nan 0.000 0.535 164 I N -0.483 120.051 120.570 -0.061 0.000 3.030 164 I HA 0.017 4.187 4.170 0.000 0.000 0.270 164 I C 2.593 178.663 176.117 -0.078 0.000 1.211 164 I CA 0.967 62.226 61.300 -0.069 0.000 1.479 164 I CB -0.093 37.872 38.000 -0.059 0.000 1.105 164 I HN 0.381 nan 8.210 nan 0.000 0.447 165 S N 0.927 116.587 115.700 -0.067 0.000 2.365 165 S HA -0.277 4.193 4.470 0.000 0.000 0.221 165 S C 2.157 176.719 174.600 -0.063 0.000 1.037 165 S CA 1.794 59.960 58.200 -0.056 0.000 1.060 165 S CB -0.562 62.619 63.200 -0.033 0.000 0.974 165 S HN 0.481 nan 8.310 nan 0.000 0.427 166 R N 1.035 121.491 120.500 -0.073 0.000 2.120 166 R HA -0.087 4.253 4.340 0.000 0.000 0.234 166 R C 2.267 178.515 176.300 -0.087 0.000 1.123 166 R CA 1.288 57.346 56.100 -0.070 0.000 0.975 166 R CB -0.167 30.084 30.300 -0.083 0.000 0.866 166 R HN 0.523 nan 8.270 nan 0.000 0.446 167 Q N -0.923 118.815 119.800 -0.104 0.000 2.369 167 Q HA -0.002 4.339 4.340 0.000 0.000 0.206 167 Q C 1.547 177.489 176.000 -0.097 0.000 0.963 167 Q CA 1.165 56.909 55.803 -0.100 0.000 0.894 167 Q CB 0.452 29.131 28.738 -0.098 0.000 0.965 167 Q HN 0.227 nan 8.270 nan 0.000 0.475 168 S N 0.322 115.963 115.700 -0.098 0.000 2.527 168 S HA 0.108 4.578 4.470 0.000 0.000 0.222 168 S C 0.683 175.209 174.600 -0.123 0.000 0.985 168 S CA 0.228 58.365 58.200 -0.105 0.000 0.921 168 S CB 0.196 63.334 63.200 -0.103 0.000 0.772 168 S HN 0.235 nan 8.310 nan 0.000 0.529 169 I N 3.786 124.265 120.570 -0.152 0.000 2.365 169 I HA 0.226 4.397 4.170 0.000 0.000 0.291 169 I C -2.270 173.687 176.117 -0.267 0.000 1.004 169 I CA -2.625 58.501 61.300 -0.291 0.000 1.311 169 I CB 0.921 38.781 38.000 -0.233 0.000 1.401 169 I HN -0.106 nan 8.210 nan 0.000 0.491 170 P HA -0.058 nan 4.420 nan 0.000 0.260 170 P C 0.556 177.766 177.300 -0.150 0.000 1.185 170 P CA 0.104 63.086 63.100 -0.196 0.000 0.763 170 P CB 0.826 32.418 31.700 -0.180 0.000 0.776 171 A N 4.610 127.369 122.820 -0.102 0.000 1.958 171 A HA -0.260 4.060 4.320 0.000 0.000 0.221 171 A C 1.914 179.456 177.584 -0.070 0.000 1.178 171 A CA 1.796 53.788 52.037 -0.076 0.000 0.642 171 A CB -0.996 17.969 19.000 -0.058 0.000 0.816 171 A HN 0.624 nan 8.150 nan 0.000 0.453 172 E N -1.179 118.981 120.200 -0.067 0.000 2.409 172 E HA -0.096 4.255 4.350 0.000 0.000 0.198 172 E C 2.085 178.656 176.600 -0.048 0.000 1.024 172 E CA 0.354 56.722 56.400 -0.052 0.000 0.861 172 E CB -0.057 29.619 29.700 -0.041 0.000 0.788 172 E HN 0.503 nan 8.360 nan 0.000 0.521 173 R N -0.007 120.453 120.500 -0.066 0.000 2.189 173 R HA 0.146 4.486 4.340 0.000 0.000 0.203 173 R C 0.384 176.668 176.300 -0.027 0.000 1.012 173 R CA 0.195 56.269 56.100 -0.044 0.000 1.015 173 R CB 0.341 30.596 30.300 -0.075 0.000 0.938 173 R HN 0.099 nan 8.270 nan 0.000 0.472 174 L N 1.543 122.739 121.223 -0.043 0.000 2.307 174 L HA 0.315 4.655 4.340 0.000 0.000 0.282 174 L C -0.079 176.760 176.870 -0.051 0.000 1.051 174 L CA -0.367 54.458 54.840 -0.025 0.000 0.804 174 L CB 1.395 43.440 42.059 -0.023 0.000 1.197 174 L HN -0.175 nan 8.230 nan 0.000 0.431 175 K N 2.651 123.023 120.400 -0.048 0.000 2.307 175 K HA 0.565 4.885 4.320 0.000 0.000 0.263 175 K C -1.281 175.143 176.600 -0.293 0.000 0.973 175 K CA -0.553 55.627 56.287 -0.179 0.000 0.846 175 K CB 1.614 34.029 32.500 -0.143 0.000 1.100 175 K HN 0.355 nan 8.250 nan 0.000 0.438 176 V N 5.106 124.761 119.914 -0.431 0.000 2.547 176 V HA 0.516 4.636 4.120 0.000 0.000 0.299 176 V C -0.834 174.874 176.094 -0.644 0.000 1.040 176 V CA -0.720 61.320 62.300 -0.434 0.000 0.913 176 V CB 0.957 32.637 31.823 -0.238 0.000 0.992 176 V HN 0.575 nan 8.190 nan 0.000 0.449 177 F N 2.239 122.064 119.950 -0.208 0.000 2.529 177 F HA 0.741 5.268 4.527 0.000 0.000 0.320 177 F C 0.024 175.755 175.800 -0.115 0.000 1.118 177 F CA -0.598 57.368 58.000 -0.057 0.000 0.915 177 F CB 1.788 40.887 39.000 0.165 0.000 1.161 177 F HN 0.536 nan 8.300 nan 0.000 0.445 178 E N 2.581 122.853 120.200 0.119 0.000 2.352 178 E HA 0.515 4.865 4.350 0.000 0.000 0.280 178 E C -1.647 174.988 176.600 0.058 0.000 0.930 178 E CA -0.908 55.564 56.400 0.120 0.000 0.765 178 E CB 2.111 31.924 29.700 0.187 0.000 1.219 178 E HN 0.583 nan 8.360 nan 0.000 0.434 179 R N 2.998 123.503 120.500 0.008 0.000 2.533 179 R HA 0.428 4.768 4.340 0.000 0.000 0.288 179 R C -1.843 174.291 176.300 -0.275 0.000 1.039 179 R CA -0.606 55.401 56.100 -0.156 0.000 0.909 179 R CB 2.003 32.178 30.300 -0.208 0.000 1.195 179 R HN 0.363 nan 8.270 nan 0.000 0.438 180 V N 5.350 125.077 119.914 -0.311 0.000 2.459 180 V HA 0.423 4.543 4.120 0.000 0.000 0.295 180 V C -0.686 175.135 176.094 -0.454 0.000 1.029 180 V CA -0.767 61.364 62.300 -0.281 0.000 0.874 180 V CB 1.442 33.186 31.823 -0.132 0.000 0.985 180 V HN 0.561 nan 8.190 nan 0.000 0.438 181 Y N 5.698 125.839 120.300 -0.265 0.000 2.320 181 Y HA 0.353 4.904 4.550 0.000 0.000 0.324 181 Y C -1.256 174.288 175.900 -0.593 0.000 1.190 181 Y CA -2.177 55.599 58.100 -0.540 0.000 1.215 181 Y CB 0.978 38.901 38.460 -0.893 0.000 1.221 181 Y HN 0.446 nan 8.280 nan 0.000 0.486 182 P HA 0.006 nan 4.420 nan 0.000 0.269 182 P C -1.159 176.064 177.300 -0.129 0.000 1.461 182 P CA 0.651 63.613 63.100 -0.230 0.000 0.809 182 P CB -0.584 31.086 31.700 -0.049 0.000 1.503 183 F N -3.124 116.840 119.950 0.023 0.000 2.741 183 F HA 0.797 5.324 4.527 0.000 0.000 0.313 183 F C -0.333 175.475 175.800 0.013 0.000 1.153 183 F CA -1.621 56.385 58.000 0.010 0.000 0.931 183 F CB 0.412 39.395 39.000 -0.027 0.000 1.335 183 F HN -0.114 nan 8.300 nan 0.000 0.460 184 G N -0.989 108.028 108.800 0.363 0.000 2.818 184 G HA2 0.560 4.520 3.960 0.000 0.000 0.286 184 G HA3 0.560 4.520 3.960 0.000 0.000 0.286 184 G C -2.625 172.537 174.900 0.438 0.000 1.364 184 G CA -0.835 44.427 45.100 0.269 0.000 0.938 184 G HN 0.570 nan 8.290 nan 0.000 0.490 185 W N -0.062 121.289 121.300 0.085 0.000 2.529 185 W HA 0.581 5.241 4.660 0.000 0.000 0.321 185 W C -0.684 175.906 176.519 0.119 0.000 1.047 185 W CA -1.131 56.289 57.345 0.125 0.000 1.216 185 W CB 1.690 31.229 29.460 0.130 0.000 1.357 185 W HN 0.316 nan 8.180 nan 0.000 0.489 186 L N 4.314 125.689 121.223 0.254 0.000 2.262 186 L HA 0.803 5.143 4.340 0.000 0.000 0.288 186 L C 0.211 177.194 176.870 0.188 0.000 1.035 186 L CA -0.123 54.767 54.840 0.083 0.000 0.820 186 L CB 0.332 42.261 42.059 -0.216 0.000 1.204 186 L HN 0.408 nan 8.230 nan 0.000 0.424 187 G N 5.035 113.899 108.800 0.108 0.000 2.410 187 G HA2 0.609 4.569 3.960 0.000 0.000 0.330 187 G HA3 0.609 4.569 3.960 0.000 0.000 0.330 187 G C -1.721 172.908 174.900 -0.451 0.000 1.142 187 G CA -0.630 44.310 45.100 -0.266 0.000 0.902 187 G HN 0.778 nan 8.290 nan 0.000 0.491 188 L N 1.279 122.105 121.223 -0.662 0.000 2.464 188 L HA 0.662 5.003 4.340 0.000 0.000 0.266 188 L C -1.608 174.989 176.870 -0.454 0.000 0.965 188 L CA -0.987 53.433 54.840 -0.698 0.000 0.833 188 L CB 2.082 43.280 42.059 -1.435 0.000 1.296 188 L HN 0.486 nan 8.230 nan 0.000 0.405 189 L N 5.089 126.134 121.223 -0.298 0.000 2.295 189 L HA 0.927 5.267 4.340 0.000 0.000 0.285 189 L C -0.572 176.254 176.870 -0.074 0.000 1.035 189 L CA 0.150 54.890 54.840 -0.168 0.000 0.806 189 L CB 1.492 43.472 42.059 -0.133 0.000 1.214 189 L HN 0.730 nan 8.230 nan 0.000 0.426 190 A N 3.059 125.895 122.820 0.026 0.000 2.475 190 A HA 0.501 4.821 4.320 0.000 0.000 0.301 190 A C -0.873 176.766 177.584 0.091 0.000 1.059 190 A CA -0.591 51.518 52.037 0.119 0.000 0.710 190 A CB 1.126 20.328 19.000 0.336 0.000 1.288 190 A HN 0.607 nan 8.150 nan 0.000 0.408 191 D N 2.107 122.551 120.400 0.073 0.000 2.994 191 D HA 0.313 4.954 4.640 0.000 0.000 0.240 191 D C 0.147 176.480 176.300 0.055 0.000 1.195 191 D CA 0.635 54.664 54.000 0.048 0.000 0.957 191 D CB -0.122 40.695 40.800 0.030 0.000 1.105 191 D HN 0.631 nan 8.370 nan 0.000 0.477 192 T N -2.261 112.341 114.554 0.080 0.000 2.916 192 T HA 0.642 4.993 4.350 0.000 0.000 0.292 192 T C -2.899 171.840 174.700 0.064 0.000 1.055 192 T CA -2.465 59.672 62.100 0.063 0.000 1.009 192 T CB 2.168 71.076 68.868 0.066 0.000 1.118 192 T HN -0.219 nan 8.240 nan 0.000 0.497 193 P HA 0.262 nan 4.420 nan 0.000 0.271 193 P C -2.355 174.976 177.300 0.052 0.000 1.216 193 P CA -1.082 62.039 63.100 0.035 0.000 0.771 193 P CB -0.286 31.424 31.700 0.016 0.000 0.864 194 P HA -0.037 nan 4.420 nan 0.000 0.271 194 P C 0.791 178.097 177.300 0.010 0.000 1.218 194 P CA 0.052 63.169 63.100 0.029 0.000 0.780 194 P CB 0.943 32.630 31.700 -0.022 0.000 0.901 195 V N 1.347 121.313 119.914 0.087 0.000 2.913 195 V HA -0.055 4.065 4.120 0.000 0.000 0.260 195 V C 0.917 176.965 176.094 -0.076 0.000 1.098 195 V CA 1.840 64.155 62.300 0.026 0.000 1.121 195 V CB -0.316 31.569 31.823 0.103 0.000 0.714 195 V HN 0.746 nan 8.190 nan 0.000 0.487 196 S N -2.359 113.274 115.700 -0.111 0.000 2.556 196 S HA 0.413 4.883 4.470 0.000 0.000 0.271 196 S C 0.324 174.795 174.600 -0.215 0.000 1.135 196 S CA -0.660 57.434 58.200 -0.178 0.000 0.858 196 S CB 1.233 64.387 63.200 -0.075 0.000 1.114 196 S HN 0.419 nan 8.310 nan 0.000 0.468 197 H N 1.648 120.688 119.070 -0.049 0.000 2.546 197 H HA 0.304 4.860 4.556 0.000 0.000 0.277 197 H C 0.230 175.401 175.328 -0.261 0.000 1.004 197 H CA 0.850 56.842 56.048 -0.093 0.000 1.231 197 H CB 0.369 30.087 29.762 -0.074 0.000 1.382 197 H HN 0.576 nan 8.280 nan 0.000 0.580 198 E N -0.220 119.894 120.200 -0.144 0.000 2.433 198 E HA 0.315 4.665 4.350 0.000 0.000 0.273 198 E C -0.855 175.712 176.600 -0.056 0.000 0.950 198 E CA -1.072 55.176 56.400 -0.253 0.000 0.796 198 E CB 2.175 31.778 29.700 -0.163 0.000 1.330 198 E HN -0.133 nan 8.360 nan 0.000 0.455 199 L N 1.377 122.623 121.223 0.039 0.000 2.439 199 L HA 0.282 4.622 4.340 0.000 0.000 0.269 199 L C -0.286 176.587 176.870 0.006 0.000 1.179 199 L CA 0.633 55.492 54.840 0.031 0.000 0.828 199 L CB 0.157 42.264 42.059 0.078 0.000 1.106 199 L HN 0.375 nan 8.230 nan 0.000 0.467 200 I N 2.585 123.110 120.570 -0.076 0.000 2.439 200 I HA 0.246 4.417 4.170 0.000 0.000 0.283 200 I C -1.160 174.868 176.117 -0.148 0.000 1.023 200 I CA -0.607 60.670 61.300 -0.039 0.000 1.100 200 I CB 1.003 38.981 38.000 -0.037 0.000 1.238 200 I HN 0.348 nan 8.210 nan 0.000 0.445 201 Y N 4.763 125.045 120.300 -0.031 0.000 2.326 201 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 201 Y C 0.464 176.291 175.900 -0.120 0.000 1.023 201 Y CA -0.514 57.551 58.100 -0.057 0.000 1.143 201 Y CB 1.734 40.265 38.460 0.118 0.000 1.183 201 Y HN 0.592 nan 8.280 nan 0.000 0.485 202 A N 3.854 126.547 122.820 -0.211 0.000 2.343 202 A HA 0.437 4.757 4.320 0.000 0.000 0.308 202 A C -0.998 176.518 177.584 -0.113 0.000 1.092 202 A CA -0.872 51.087 52.037 -0.131 0.000 0.751 202 A CB 0.816 19.707 19.000 -0.181 0.000 1.203 202 A HN 0.681 nan 8.150 nan 0.000 0.452 203 N N 1.709 120.432 118.700 0.039 0.000 2.426 203 N HA 0.417 5.157 4.740 0.000 0.000 0.275 203 N C -1.128 174.434 175.510 0.086 0.000 1.019 203 N CA 0.082 53.164 53.050 0.053 0.000 0.941 203 N CB 0.827 39.350 38.487 0.060 0.000 1.123 203 N HN 0.853 nan 8.380 nan 0.000 0.486 204 H N 2.380 121.417 119.070 -0.055 0.000 2.895 204 H HA 0.447 5.003 4.556 0.000 0.000 0.373 204 H C -2.001 173.305 175.328 -0.037 0.000 1.174 204 H CA -1.445 54.573 56.048 -0.050 0.000 1.144 204 H CB 2.184 31.892 29.762 -0.091 0.000 1.793 204 H HN 0.329 nan 8.280 nan 0.000 0.551 205 P HA -0.041 nan 4.420 nan 0.000 0.225 205 P C 0.600 177.901 177.300 0.002 0.000 1.148 205 P CA 1.133 64.116 63.100 -0.196 0.000 0.779 205 P CB 0.252 31.784 31.700 -0.280 0.000 0.780 206 R N -1.522 119.113 120.500 0.224 0.000 2.297 206 R HA 0.369 4.710 4.340 0.000 0.000 0.197 206 R C 0.915 177.264 176.300 0.082 0.000 0.943 206 R CA 0.498 56.706 56.100 0.180 0.000 1.038 206 R CB 0.072 30.499 30.300 0.211 0.000 0.957 206 R HN 0.173 nan 8.270 nan 0.000 0.484 207 G N 0.605 109.440 108.800 0.058 0.000 2.355 207 G HA2 -0.140 3.820 3.960 0.000 0.000 0.619 207 G HA3 -0.140 3.820 3.960 0.000 0.000 0.619 207 G C -1.214 173.646 174.900 -0.066 0.000 1.337 207 G CA -0.995 44.084 45.100 -0.035 0.000 0.993 207 G HN 0.100 nan 8.290 nan 0.000 0.599 208 F N 1.189 120.927 119.950 -0.353 0.000 2.450 208 F HA 0.657 5.184 4.527 0.000 0.000 0.339 208 F C 0.536 176.088 175.800 -0.415 0.000 1.146 208 F CA 0.911 58.633 58.000 -0.463 0.000 1.267 208 F CB 0.973 39.427 39.000 -0.910 0.000 1.178 208 F HN 1.343 nan 8.300 nan 0.000 0.585 209 A N 5.372 127.377 122.820 -1.359 0.000 2.539 209 A HA 0.732 5.052 4.320 0.000 0.000 0.296 209 A C -2.300 174.439 177.584 -1.407 0.000 1.073 209 A CA -0.712 50.676 52.037 -1.082 0.000 0.700 209 A CB 1.595 20.244 19.000 -0.586 0.000 1.296 209 A HN 0.919 nan 8.150 nan 0.000 0.405 210 L N 0.905 121.639 121.223 -0.815 0.000 2.438 210 L HA 0.685 5.025 4.340 0.000 0.000 0.270 210 L C -1.346 175.435 176.870 -0.147 0.000 0.972 210 L CA -0.284 54.217 54.840 -0.565 0.000 0.831 210 L CB 1.487 43.246 42.059 -0.499 0.000 1.273 210 L HN 0.669 nan 8.230 nan 0.000 0.405 211 C N 3.416 122.637 119.300 -0.131 0.000 2.239 211 C HA 0.806 5.266 4.460 0.000 0.000 0.323 211 C C 0.663 175.581 174.990 -0.120 0.000 1.205 211 C CA -0.248 58.781 59.018 0.018 0.000 1.584 211 C CB -0.247 27.554 27.740 0.102 0.000 2.201 211 C HN 0.890 nan 8.230 nan 0.000 0.475 212 S N 2.037 117.603 115.700 -0.223 0.000 2.810 212 S HA 0.823 5.293 4.470 0.000 0.000 0.315 212 S C -1.202 173.262 174.600 -0.227 0.000 1.138 212 S CA -0.433 57.687 58.200 -0.133 0.000 0.889 212 S CB 1.579 64.782 63.200 0.005 0.000 1.236 212 S HN 0.868 nan 8.310 nan 0.000 0.548 213 Q N -0.087 119.667 119.800 -0.075 0.000 2.590 213 Q HA 0.619 4.959 4.340 0.000 0.000 0.295 213 Q C -0.706 175.289 176.000 -0.009 0.000 0.973 213 Q CA -1.051 54.713 55.803 -0.064 0.000 0.768 213 Q CB 1.081 29.828 28.738 0.016 0.000 1.479 213 Q HN 0.428 nan 8.270 nan 0.000 0.419 214 R N -0.377 120.118 120.500 -0.007 0.000 2.492 214 R HA 0.329 4.669 4.340 0.000 0.000 0.219 214 R C -0.057 176.266 176.300 0.039 0.000 0.886 214 R CA 1.140 57.243 56.100 0.005 0.000 1.003 214 R CB 1.435 31.719 30.300 -0.026 0.000 1.345 214 R HN 0.911 nan 8.270 nan 0.000 0.631 215 S N -2.324 113.403 115.700 0.045 0.000 2.683 215 S HA 0.431 4.902 4.470 0.000 0.000 0.269 215 S C 0.369 175.010 174.600 0.068 0.000 1.165 215 S CA -0.177 58.062 58.200 0.066 0.000 0.840 215 S CB 0.931 64.164 63.200 0.055 0.000 1.169 215 S HN -0.027 nan 8.310 nan 0.000 0.490 216 A N 0.593 123.457 122.820 0.075 0.000 2.121 216 A HA 0.216 4.536 4.320 0.000 0.000 0.218 216 A C 1.525 179.143 177.584 0.055 0.000 1.154 216 A CA 1.749 53.832 52.037 0.077 0.000 0.679 216 A CB -1.120 17.927 19.000 0.078 0.000 0.795 216 A HN 1.592 nan 8.150 nan 0.000 0.458 217 T N -3.778 110.802 114.554 0.044 0.000 3.337 217 T HA 0.469 4.819 4.350 0.000 0.000 0.299 217 T C 0.021 174.740 174.700 0.031 0.000 0.998 217 T CA -0.393 61.727 62.100 0.035 0.000 0.948 217 T CB -0.140 68.746 68.868 0.029 0.000 1.170 217 T HN 0.346 nan 8.240 nan 0.000 0.508 218 R N 0.812 121.328 120.500 0.026 0.000 2.510 218 R HA 0.611 4.951 4.340 0.000 0.000 0.294 218 R C -1.537 174.752 176.300 -0.019 0.000 1.056 218 R CA -0.179 55.928 56.100 0.012 0.000 0.918 218 R CB 1.562 31.863 30.300 0.003 0.000 1.187 218 R HN 0.148 nan 8.270 nan 0.000 0.437 219 S N 2.835 118.517 115.700 -0.031 0.000 2.578 219 S HA 0.606 5.076 4.470 0.000 0.000 0.301 219 S C -0.969 173.478 174.600 -0.256 0.000 1.091 219 S CA -0.851 57.241 58.200 -0.180 0.000 1.032 219 S CB 1.647 64.759 63.200 -0.147 0.000 1.064 219 S HN 0.431 nan 8.310 nan 0.000 0.508 220 R N 1.539 121.761 120.500 -0.463 0.000 2.502 220 R HA 0.461 4.801 4.340 0.000 0.000 0.300 220 R C -2.086 173.888 176.300 -0.543 0.000 0.984 220 R CA -0.369 55.499 56.100 -0.388 0.000 0.882 220 R CB 1.199 31.375 30.300 -0.207 0.000 1.180 220 R HN 0.695 nan 8.270 nan 0.000 0.444 221 Y N 2.598 122.731 120.300 -0.277 0.000 2.536 221 Y HA 0.524 5.074 4.550 0.000 0.000 0.347 221 Y C -0.611 175.131 175.900 -0.263 0.000 1.000 221 Y CA -0.658 57.365 58.100 -0.129 0.000 1.051 221 Y CB 2.036 40.557 38.460 0.103 0.000 1.259 221 Y HN 0.402 nan 8.280 nan 0.000 0.468 222 Y N 0.132 120.507 120.300 0.125 0.000 2.588 222 Y HA 0.699 5.249 4.550 0.000 0.000 0.343 222 Y C -0.791 174.956 175.900 -0.255 0.000 1.065 222 Y CA -1.465 56.621 58.100 -0.022 0.000 1.038 222 Y CB 2.181 40.501 38.460 -0.234 0.000 1.297 222 Y HN 0.383 nan 8.280 nan 0.000 0.467 223 V N -0.547 119.324 119.914 -0.071 0.000 2.808 223 V HA 0.496 4.616 4.120 0.000 0.000 0.308 223 V C -0.902 175.093 176.094 -0.163 0.000 1.099 223 V CA -1.046 61.091 62.300 -0.270 0.000 0.920 223 V CB 1.667 33.235 31.823 -0.425 0.000 1.014 223 V HN 0.886 nan 8.190 nan 0.000 0.425 224 Q N 2.712 122.442 119.800 -0.116 0.000 2.364 224 Q HA 0.583 4.923 4.340 0.000 0.000 0.267 224 Q C -0.561 175.416 176.000 -0.039 0.000 0.999 224 Q CA 0.098 55.908 55.803 0.012 0.000 0.886 224 Q CB 1.581 30.304 28.738 -0.026 0.000 1.243 224 Q HN 1.649 nan 8.270 nan 0.000 0.415 225 V N 0.553 120.491 119.914 0.039 0.000 3.087 225 V HA 0.640 4.760 4.120 0.000 0.000 0.306 225 V C -2.851 173.323 176.094 0.135 0.000 1.187 225 V CA -2.499 59.809 62.300 0.013 0.000 0.999 225 V CB 1.576 33.289 31.823 -0.182 0.000 1.049 225 V HN 0.740 nan 8.190 nan 0.000 0.431 226 P HA 0.349 nan 4.420 nan 0.000 0.269 226 P C 0.943 178.330 177.300 0.146 0.000 1.215 226 P CA -0.133 63.071 63.100 0.173 0.000 0.780 226 P CB 0.549 32.346 31.700 0.161 0.000 0.898 227 L N 0.870 122.170 121.223 0.129 0.000 2.362 227 L HA -0.120 4.220 4.340 0.000 0.000 0.219 227 L C 1.928 178.854 176.870 0.092 0.000 1.134 227 L CA 1.581 56.478 54.840 0.095 0.000 0.807 227 L CB -1.155 40.942 42.059 0.064 0.000 0.927 227 L HN 0.496 nan 8.230 nan 0.000 0.447 228 T N -4.114 110.503 114.554 0.105 0.000 3.118 228 T HA 0.031 4.381 4.350 0.000 0.000 0.260 228 T C 0.767 175.544 174.700 0.128 0.000 1.139 228 T CA 0.034 62.196 62.100 0.103 0.000 1.085 228 T CB -0.126 68.801 68.868 0.098 0.000 0.934 228 T HN 0.130 nan 8.240 nan 0.000 0.518 229 E N 2.554 122.849 120.200 0.159 0.000 2.331 229 E HA 0.308 4.659 4.350 0.000 0.000 0.272 229 E C -0.143 176.567 176.600 0.183 0.000 1.036 229 E CA -0.289 56.247 56.400 0.227 0.000 0.864 229 E CB 1.149 31.044 29.700 0.324 0.000 1.035 229 E HN 0.666 nan 8.360 nan 0.000 0.408 230 K N 0.035 120.566 120.400 0.219 0.000 2.270 230 K HA 0.332 4.652 4.320 0.000 0.000 0.255 230 K C 0.618 177.357 176.600 0.232 0.000 0.936 230 K CA -0.746 55.641 56.287 0.167 0.000 0.809 230 K CB 1.925 34.497 32.500 0.120 0.000 1.131 230 K HN 0.154 nan 8.250 nan 0.000 0.427 231 V N 2.070 122.078 119.914 0.156 0.000 2.546 231 V HA -0.242 3.878 4.120 0.000 0.000 0.254 231 V C 1.954 178.162 176.094 0.190 0.000 1.076 231 V CA 2.298 64.695 62.300 0.160 0.000 1.087 231 V CB -0.643 31.221 31.823 0.067 0.000 0.674 231 V HN 0.980 nan 8.190 nan 0.000 0.470 232 E N -1.186 119.098 120.200 0.140 0.000 2.418 232 E HA -0.185 4.165 4.350 0.000 0.000 0.197 232 E C 1.236 177.897 176.600 0.101 0.000 1.026 232 E CA 1.062 57.523 56.400 0.101 0.000 0.862 232 E CB -0.371 29.366 29.700 0.063 0.000 0.799 232 E HN 0.594 nan 8.360 nan 0.000 0.518 233 D N 0.085 120.575 120.400 0.150 0.000 2.323 233 D HA -0.022 4.618 4.640 0.000 0.000 0.209 233 D C -0.404 175.826 176.300 -0.117 0.000 0.973 233 D CA 0.438 54.451 54.000 0.021 0.000 0.874 233 D CB -0.097 40.715 40.800 0.020 0.000 0.930 233 D HN 0.234 nan 8.370 nan 0.000 0.521 234 W N 2.411 123.725 121.300 0.022 0.000 2.289 234 W HA 0.284 4.944 4.660 0.000 0.000 0.342 234 W C 0.518 177.045 176.519 0.013 0.000 0.958 234 W CA -0.709 56.654 57.345 0.029 0.000 1.492 234 W CB 0.285 29.777 29.460 0.053 0.000 1.336 234 W HN -0.260 nan 8.180 nan 0.000 0.371 235 S N 0.254 116.021 115.700 0.113 0.000 2.614 235 S HA 0.105 4.575 4.470 0.000 0.000 0.265 235 S C 0.991 175.660 174.600 0.116 0.000 1.303 235 S CA -0.402 57.849 58.200 0.085 0.000 1.000 235 S CB 1.405 64.628 63.200 0.039 0.000 0.935 235 S HN 0.423 nan 8.310 nan 0.000 0.551 236 D N 1.049 121.497 120.400 0.080 0.000 2.116 236 D HA -0.138 4.502 4.640 0.000 0.000 0.193 236 D C 1.860 178.277 176.300 0.194 0.000 0.998 236 D CA 1.845 55.885 54.000 0.067 0.000 0.836 236 D CB -0.456 40.434 40.800 0.149 0.000 0.951 236 D HN 0.780 nan 8.370 nan 0.000 0.449 237 E N 0.237 120.567 120.200 0.216 0.000 2.065 237 E HA -0.251 4.099 4.350 0.000 0.000 0.201 237 E C 2.227 178.936 176.600 0.181 0.000 1.016 237 E CA 1.022 57.553 56.400 0.218 0.000 0.818 237 E CB -0.112 29.653 29.700 0.109 0.000 0.749 237 E HN 0.183 nan 8.360 nan 0.000 0.453 238 R N 0.026 120.591 120.500 0.108 0.000 2.081 238 R HA -0.174 4.166 4.340 0.000 0.000 0.235 238 R C 2.284 178.690 176.300 0.177 0.000 1.131 238 R CA 1.314 57.443 56.100 0.048 0.000 0.960 238 R CB -0.318 29.912 30.300 -0.117 0.000 0.856 238 R HN 0.155 nan 8.270 nan 0.000 0.436 239 F N -0.108 119.902 119.950 0.100 0.000 2.075 239 F HA -0.211 4.316 4.527 0.000 0.000 0.297 239 F C 1.604 177.338 175.800 -0.110 0.000 1.113 239 F CA 1.849 59.843 58.000 -0.010 0.000 1.218 239 F CB -0.510 38.303 39.000 -0.313 0.000 0.984 239 F HN 0.068 nan 8.300 nan 0.000 0.472 240 W N 0.336 121.741 121.300 0.175 0.000 2.338 240 W HA -0.218 4.442 4.660 0.000 0.000 0.304 240 W C 2.578 179.023 176.519 -0.125 0.000 1.212 240 W CA 1.460 58.802 57.345 -0.006 0.000 1.264 240 W CB -1.046 28.434 29.460 0.033 0.000 1.142 240 W HN -0.109 nan 8.180 nan 0.000 0.512 241 T N -0.114 114.535 114.554 0.159 0.000 2.708 241 T HA -0.254 4.096 4.350 0.000 0.000 0.266 241 T C 1.432 176.106 174.700 -0.043 0.000 1.037 241 T CA 1.797 63.921 62.100 0.040 0.000 1.146 241 T CB -0.352 68.533 68.868 0.028 0.000 0.865 241 T HN 0.027 nan 8.240 nan 0.000 0.435 242 E N 1.016 121.177 120.200 -0.065 0.000 2.072 242 E HA -0.024 4.326 4.350 0.000 0.000 0.191 242 E C 2.033 178.477 176.600 -0.260 0.000 0.985 242 E CA 0.692 57.028 56.400 -0.107 0.000 0.801 242 E CB -0.607 29.121 29.700 0.047 0.000 0.750 242 E HN 0.338 nan 8.360 nan 0.000 0.452 243 L N 0.483 121.462 121.223 -0.406 0.000 1.994 243 L HA -0.222 4.119 4.340 0.000 0.000 0.208 243 L C 2.050 178.748 176.870 -0.287 0.000 1.071 243 L CA 1.872 56.437 54.840 -0.458 0.000 0.745 243 L CB -0.360 41.359 42.059 -0.567 0.000 0.892 243 L HN 0.176 nan 8.230 nan 0.000 0.431 244 K N -0.180 120.111 120.400 -0.181 0.000 2.103 244 K HA -0.181 4.139 4.320 0.000 0.000 0.207 244 K C 1.970 178.460 176.600 -0.183 0.000 1.048 244 K CA 1.464 57.663 56.287 -0.146 0.000 0.930 244 K CB -0.249 32.199 32.500 -0.086 0.000 0.716 244 K HN 0.434 nan 8.250 nan 0.000 0.444 245 A N 1.215 123.914 122.820 -0.201 0.000 2.067 245 A HA -0.115 4.205 4.320 0.000 0.000 0.219 245 A C 1.773 179.058 177.584 -0.498 0.000 1.158 245 A CA 1.065 52.960 52.037 -0.236 0.000 0.661 245 A CB -0.178 18.723 19.000 -0.165 0.000 0.801 245 A HN 0.215 nan 8.150 nan 0.000 0.452 246 R N -1.305 118.865 120.500 -0.549 0.000 2.312 246 R HA 0.365 4.705 4.340 0.000 0.000 0.205 246 R C -0.266 175.749 176.300 -0.475 0.000 0.904 246 R CA -0.136 55.469 56.100 -0.825 0.000 1.052 246 R CB 0.090 30.071 30.300 -0.532 0.000 1.014 246 R HN 0.375 nan 8.270 nan 0.000 0.503 247 L N 0.879 121.920 121.223 -0.303 0.000 2.358 247 L HA 0.444 4.784 4.340 0.000 0.000 0.268 247 L C -2.193 174.615 176.870 -0.102 0.000 1.032 247 L CA -2.494 52.244 54.840 -0.171 0.000 0.805 247 L CB 0.902 42.871 42.059 -0.149 0.000 1.253 247 L HN -0.290 nan 8.230 nan 0.000 0.452 248 P HA 0.034 nan 4.420 nan 0.000 0.268 248 P C 0.071 177.341 177.300 -0.050 0.000 1.204 248 P CA 0.021 63.096 63.100 -0.041 0.000 0.768 248 P CB 1.005 32.683 31.700 -0.036 0.000 0.842 249 A N 4.644 127.438 122.820 -0.042 0.000 1.927 249 A HA -0.261 4.059 4.320 0.000 0.000 0.220 249 A C 1.881 179.438 177.584 -0.045 0.000 1.185 249 A CA 1.907 53.917 52.037 -0.044 0.000 0.639 249 A CB -0.923 18.056 19.000 -0.035 0.000 0.820 249 A HN 0.692 nan 8.150 nan 0.000 0.451 250 E N 0.007 120.183 120.200 -0.040 0.000 2.204 250 E HA -0.110 4.240 4.350 0.000 0.000 0.194 250 E C 1.861 178.435 176.600 -0.043 0.000 0.989 250 E CA 1.592 57.969 56.400 -0.038 0.000 0.824 250 E CB -0.744 28.936 29.700 -0.032 0.000 0.756 250 E HN 0.407 nan 8.360 nan 0.000 0.477 251 V N 1.906 121.792 119.914 -0.046 0.000 2.379 251 V HA -0.063 4.057 4.120 0.000 0.000 0.243 251 V C 2.708 178.767 176.094 -0.059 0.000 1.035 251 V CA 1.458 63.730 62.300 -0.047 0.000 1.035 251 V CB -0.721 31.075 31.823 -0.044 0.000 0.673 251 V HN 0.386 nan 8.190 nan 0.000 0.457 252 A N 1.402 124.180 122.820 -0.070 0.000 1.940 252 A HA -0.268 4.052 4.320 0.000 0.000 0.219 252 A C 2.046 179.580 177.584 -0.083 0.000 1.176 252 A CA 2.120 54.106 52.037 -0.085 0.000 0.631 252 A CB -0.492 18.455 19.000 -0.089 0.000 0.814 252 A HN 0.802 nan 8.150 nan 0.000 0.446 253 E N -0.177 119.981 120.200 -0.069 0.000 2.511 253 E HA -0.019 4.332 4.350 0.000 0.000 0.196 253 E C 1.289 177.847 176.600 -0.070 0.000 1.066 253 E CA 1.069 57.428 56.400 -0.068 0.000 0.871 253 E CB -0.084 29.584 29.700 -0.054 0.000 0.863 253 E HN 0.618 nan 8.360 nan 0.000 0.520 254 K N 0.141 120.499 120.400 -0.069 0.000 2.353 254 K HA 0.187 4.507 4.320 0.000 0.000 0.195 254 K C -0.098 176.454 176.600 -0.080 0.000 1.031 254 K CA -0.435 55.812 56.287 -0.066 0.000 1.079 254 K CB 0.415 32.882 32.500 -0.055 0.000 0.857 254 K HN 0.056 nan 8.250 nan 0.000 0.535 255 L N 2.429 123.592 121.223 -0.100 0.000 2.562 255 L HA 0.013 4.353 4.340 0.000 0.000 0.271 255 L C -0.546 176.198 176.870 -0.209 0.000 1.167 255 L CA 0.281 55.038 54.840 -0.138 0.000 0.917 255 L CB 0.569 42.523 42.059 -0.174 0.000 1.187 255 L HN -0.182 nan 8.230 nan 0.000 0.482 256 V N 5.384 125.185 119.914 -0.189 0.000 2.368 256 V HA 0.333 4.453 4.120 0.000 0.000 0.266 256 V C 0.728 176.567 176.094 -0.425 0.000 1.045 256 V CA -0.171 61.991 62.300 -0.231 0.000 0.899 256 V CB 0.767 32.516 31.823 -0.123 0.000 1.006 256 V HN 0.952 nan 8.190 nan 0.000 0.470 257 T N 2.290 116.447 114.554 -0.662 0.000 2.849 257 T HA 0.912 5.262 4.350 0.000 0.000 0.276 257 T C 0.191 174.506 174.700 -0.643 0.000 0.971 257 T CA -0.064 61.267 62.100 -1.282 0.000 0.949 257 T CB 1.982 69.817 68.868 -1.722 0.000 1.093 257 T HN 1.170 nan 8.240 nan 0.000 0.545 258 G N -0.217 108.317 108.800 -0.443 0.000 2.328 258 G HA2 0.516 4.477 3.960 0.000 0.000 0.295 258 G HA3 0.516 4.477 3.960 0.000 0.000 0.295 258 G C -3.463 171.624 174.900 0.311 0.000 1.413 258 G CA -1.151 43.951 45.100 0.004 0.000 0.817 258 G HN 0.694 nan 8.290 nan 0.000 0.546 259 P HA 0.295 nan 4.420 nan 0.000 0.268 259 P C 0.274 177.657 177.300 0.138 0.000 1.205 259 P CA -0.081 63.117 63.100 0.164 0.000 0.771 259 P CB 0.935 32.685 31.700 0.083 0.000 0.858 260 S N 2.316 118.056 115.700 0.067 0.000 2.565 260 S HA 0.242 4.712 4.470 0.000 0.000 0.274 260 S C 1.013 175.595 174.600 -0.031 0.000 1.309 260 S CA -0.568 57.616 58.200 -0.026 0.000 1.043 260 S CB 0.313 63.420 63.200 -0.154 0.000 0.939 260 S HN 0.287 nan 8.310 nan 0.000 0.504 261 L N 0.455 121.652 121.223 -0.043 0.000 2.168 261 L HA 0.344 4.684 4.340 0.000 0.000 0.203 261 L C 1.355 178.185 176.870 -0.067 0.000 1.078 261 L CA 0.791 55.606 54.840 -0.042 0.000 0.780 261 L CB -0.108 41.929 42.059 -0.037 0.000 0.939 261 L HN 0.732 nan 8.230 nan 0.000 0.451 262 E N 0.350 120.490 120.200 -0.100 0.000 2.383 262 E HA 0.378 4.728 4.350 0.000 0.000 0.275 262 E C -1.572 174.928 176.600 -0.166 0.000 0.918 262 E CA -0.507 55.826 56.400 -0.113 0.000 0.764 262 E CB 3.022 32.660 29.700 -0.102 0.000 1.252 262 E HN -0.122 nan 8.360 nan 0.000 0.449 263 K N 1.310 121.622 120.400 -0.147 0.000 2.543 263 K HA 0.461 4.781 4.320 0.000 0.000 0.255 263 K C -1.811 174.728 176.600 -0.102 0.000 0.934 263 K CA -0.387 55.792 56.287 -0.180 0.000 0.810 263 K CB 1.450 33.842 32.500 -0.181 0.000 1.315 263 K HN 0.668 nan 8.250 nan 0.000 0.433 264 S N 2.509 118.160 115.700 -0.082 0.000 2.595 264 S HA 0.515 4.985 4.470 0.000 0.000 0.270 264 S C -1.122 173.490 174.600 0.021 0.000 1.145 264 S CA -0.998 57.190 58.200 -0.021 0.000 0.825 264 S CB 0.711 63.906 63.200 -0.009 0.000 1.107 264 S HN 0.455 nan 8.310 nan 0.000 0.461 265 I N 1.425 122.018 120.570 0.038 0.000 2.362 265 I HA 0.664 4.834 4.170 0.000 0.000 0.289 265 I C 0.090 176.254 176.117 0.080 0.000 0.994 265 I CA -0.820 60.522 61.300 0.069 0.000 1.158 265 I CB 1.628 39.652 38.000 0.040 0.000 1.315 265 I HN 0.927 nan 8.210 nan 0.000 0.451 266 A N 8.377 131.265 122.820 0.114 0.000 2.303 266 A HA 0.826 5.146 4.320 0.000 0.000 0.320 266 A C -2.664 174.924 177.584 0.006 0.000 1.192 266 A CA -1.584 50.480 52.037 0.047 0.000 0.821 266 A CB 0.670 19.690 19.000 0.032 0.000 1.188 266 A HN 0.357 nan 8.150 nan 0.000 0.492 267 P HA 0.498 nan 4.420 nan 0.000 0.278 267 P C -0.928 176.299 177.300 -0.122 0.000 1.258 267 P CA -0.469 62.610 63.100 -0.036 0.000 0.811 267 P CB 0.614 32.300 31.700 -0.024 0.000 1.063 268 L N 2.195 123.351 121.223 -0.112 0.000 2.309 268 L HA 0.530 4.870 4.340 0.000 0.000 0.282 268 L C 0.572 177.469 176.870 0.044 0.000 1.036 268 L CA 0.265 55.021 54.840 -0.140 0.000 0.806 268 L CB 0.564 42.473 42.059 -0.251 0.000 1.220 268 L HN 0.320 nan 8.230 nan 0.000 0.429 269 R N 1.065 121.589 120.500 0.040 0.000 2.710 269 R HA 0.694 5.034 4.340 0.000 0.000 0.270 269 R C -1.422 174.949 176.300 0.118 0.000 1.021 269 R CA -0.842 55.289 56.100 0.051 0.000 0.889 269 R CB 2.460 32.675 30.300 -0.142 0.000 1.243 269 R HN 0.536 nan 8.270 nan 0.000 0.464 270 S N 1.242 117.016 115.700 0.125 0.000 2.557 270 S HA 0.689 5.159 4.470 0.000 0.000 0.291 270 S C -1.748 172.961 174.600 0.182 0.000 1.116 270 S CA -0.511 57.779 58.200 0.150 0.000 0.992 270 S CB 1.248 64.569 63.200 0.201 0.000 1.028 270 S HN 0.438 nan 8.310 nan 0.000 0.484 271 F N 3.152 123.093 119.950 -0.015 0.000 2.622 271 F HA 0.657 5.184 4.527 0.000 0.000 0.318 271 F C -1.915 173.908 175.800 0.038 0.000 1.135 271 F CA -0.418 57.613 58.000 0.051 0.000 1.015 271 F CB 0.974 40.014 39.000 0.067 0.000 1.275 271 F HN 0.354 nan 8.300 nan 0.000 0.457 272 V N 6.445 126.096 119.914 -0.439 0.000 2.733 272 V HA 0.624 4.745 4.120 0.000 0.000 0.306 272 V C -1.308 174.614 176.094 -0.287 0.000 1.084 272 V CA -0.927 61.183 62.300 -0.318 0.000 0.905 272 V CB 1.818 33.298 31.823 -0.570 0.000 1.010 272 V HN 0.708 nan 8.190 nan 0.000 0.424 273 V N 4.071 123.921 119.914 -0.106 0.000 2.628 273 V HA 0.668 4.788 4.120 0.000 0.000 0.306 273 V C -0.606 175.574 176.094 0.143 0.000 1.045 273 V CA -0.103 62.199 62.300 0.002 0.000 0.905 273 V CB 2.050 33.916 31.823 0.071 0.000 0.997 273 V HN 1.018 nan 8.190 nan 0.000 0.436 274 E N 7.685 128.015 120.200 0.217 0.000 2.241 274 E HA 0.458 4.808 4.350 0.000 0.000 0.263 274 E C -2.655 174.031 176.600 0.144 0.000 0.882 274 E CA -1.644 54.889 56.400 0.222 0.000 0.769 274 E CB 2.734 32.660 29.700 0.375 0.000 1.185 274 E HN 0.567 nan 8.360 nan 0.000 0.415 275 P HA 0.197 nan 4.420 nan 0.000 0.293 275 P C -0.102 177.274 177.300 0.127 0.000 1.304 275 P CA -0.404 62.768 63.100 0.121 0.000 0.767 275 P CB 0.994 32.762 31.700 0.113 0.000 1.247 276 M N -0.841 118.852 119.600 0.155 0.000 2.756 276 M HA 0.151 4.631 4.480 0.000 0.000 0.320 276 M C 0.307 176.762 176.300 0.258 0.000 1.245 276 M CA 0.250 55.673 55.300 0.204 0.000 0.972 276 M CB -0.160 32.578 32.600 0.229 0.000 1.327 276 M HN 0.328 nan 8.290 nan 0.000 0.505 277 Q N -1.255 118.643 119.800 0.163 0.000 2.578 277 Q HA 0.441 4.781 4.340 0.000 0.000 0.284 277 Q C -1.469 174.551 176.000 0.034 0.000 0.960 277 Q CA -1.066 54.763 55.803 0.044 0.000 0.809 277 Q CB 1.753 30.513 28.738 0.036 0.000 1.462 277 Q HN 0.254 nan 8.270 nan 0.000 0.392 278 H N -0.193 118.751 119.070 -0.211 0.000 3.224 278 H HA 0.486 5.042 4.556 0.000 0.000 0.331 278 H C 0.423 175.628 175.328 -0.205 0.000 1.002 278 H CA 1.082 57.038 56.048 -0.154 0.000 1.473 278 H CB 1.259 30.961 29.762 -0.100 0.000 1.830 278 H HN 1.101 nan 8.280 nan 0.000 0.485 279 G N 4.271 112.750 108.800 -0.535 0.000 2.646 279 G HA2 -0.382 3.578 3.960 0.000 0.000 0.324 279 G HA3 -0.382 3.578 3.960 0.000 0.000 0.324 279 G C 0.794 175.496 174.900 -0.331 0.000 1.195 279 G CA 0.581 45.429 45.100 -0.420 0.000 0.976 279 G HN 0.652 nan 8.290 nan 0.000 0.546 280 R N -0.244 120.114 120.500 -0.237 0.000 2.466 280 R HA 0.431 4.771 4.340 0.000 0.000 0.279 280 R C 0.026 176.228 176.300 -0.162 0.000 0.976 280 R CA -0.274 55.772 56.100 -0.090 0.000 1.081 280 R CB 0.228 30.555 30.300 0.046 0.000 1.215 280 R HN 0.326 nan 8.270 nan 0.000 0.546 281 L N 0.696 121.689 121.223 -0.384 0.000 2.296 281 L HA 0.488 4.829 4.340 0.000 0.000 0.286 281 L C -1.323 175.242 176.870 -0.509 0.000 1.023 281 L CA -0.392 54.300 54.840 -0.246 0.000 0.812 281 L CB 0.748 42.754 42.059 -0.088 0.000 1.223 281 L HN -0.138 nan 8.230 nan 0.000 0.421 282 F N 5.323 125.257 119.950 -0.028 0.000 2.493 282 F HA 0.545 5.072 4.527 0.000 0.000 0.329 282 F C -0.327 175.456 175.800 -0.028 0.000 1.126 282 F CA -0.695 57.246 58.000 -0.098 0.000 0.937 282 F CB 1.446 40.197 39.000 -0.415 0.000 1.146 282 F HN 0.220 nan 8.300 nan 0.000 0.442 283 L N 3.253 124.612 121.223 0.226 0.000 2.357 283 L HA 0.868 5.208 4.340 0.000 0.000 0.273 283 L C -0.030 176.977 176.870 0.229 0.000 1.080 283 L CA -0.775 54.167 54.840 0.170 0.000 0.803 283 L CB 1.369 43.505 42.059 0.128 0.000 1.174 283 L HN 0.786 nan 8.230 nan 0.000 0.443 284 A N 1.386 124.278 122.820 0.120 0.000 2.549 284 A HA 0.793 5.113 4.320 0.000 0.000 0.297 284 A C -0.011 177.570 177.584 -0.005 0.000 1.061 284 A CA 0.134 52.242 52.037 0.118 0.000 0.690 284 A CB 1.468 20.556 19.000 0.146 0.000 1.287 284 A HN 1.024 nan 8.150 nan 0.000 0.402 285 G N 1.331 110.101 108.800 -0.048 0.000 2.539 285 G HA2 -0.206 3.754 3.960 0.000 0.000 0.256 285 G HA3 -0.206 3.754 3.960 0.000 0.000 0.256 285 G C 0.258 174.975 174.900 -0.306 0.000 1.233 285 G CA 0.761 45.810 45.100 -0.086 0.000 0.936 285 G HN 0.878 nan 8.290 nan 0.000 0.571 286 D N 0.963 121.298 120.400 -0.108 0.000 2.351 286 D HA 0.218 4.858 4.640 0.000 0.000 0.216 286 D C 2.523 178.812 176.300 -0.018 0.000 0.968 286 D CA 1.728 55.698 54.000 -0.050 0.000 0.899 286 D CB -0.512 40.309 40.800 0.035 0.000 0.907 286 D HN 0.859 nan 8.370 nan 0.000 0.514 287 A N 0.213 122.993 122.820 -0.068 0.000 2.015 287 A HA 0.127 4.447 4.320 0.000 0.000 0.219 287 A C 2.122 179.695 177.584 -0.018 0.000 1.163 287 A CA 1.649 53.655 52.037 -0.052 0.000 0.646 287 A CB -0.066 18.913 19.000 -0.036 0.000 0.806 287 A HN 0.239 nan 8.150 nan 0.000 0.448 288 A N -1.263 121.501 122.820 -0.093 0.000 2.108 288 A HA 0.475 4.795 4.320 0.000 0.000 0.206 288 A C 0.550 178.221 177.584 0.145 0.000 1.212 288 A CA 0.905 52.941 52.037 -0.002 0.000 0.843 288 A CB 0.068 19.036 19.000 -0.053 0.000 0.902 288 A HN 0.836 nan 8.150 nan 0.000 0.477 289 H N -1.734 117.490 119.070 0.256 0.000 3.094 289 H HA 0.642 5.198 4.556 0.000 0.000 0.346 289 H C -0.988 174.429 175.328 0.148 0.000 1.238 289 H CA -1.041 55.153 56.048 0.243 0.000 1.209 289 H CB 0.168 29.928 29.762 -0.003 0.000 1.911 289 H HN 0.316 nan 8.280 nan 0.000 0.540 290 I N 0.549 121.293 120.570 0.289 0.000 2.647 290 I HA 0.830 5.000 4.170 0.000 0.000 0.295 290 I C -0.923 175.215 176.117 0.035 0.000 1.078 290 I CA -1.478 59.859 61.300 0.061 0.000 1.048 290 I CB 2.341 40.199 38.000 -0.237 0.000 1.239 290 I HN 0.617 nan 8.210 nan 0.000 0.421 291 V N 1.813 121.720 119.914 -0.012 0.000 2.864 291 V HA 0.735 4.855 4.120 0.000 0.000 0.314 291 V C -2.634 173.401 176.094 -0.098 0.000 1.073 291 V CA -2.048 60.237 62.300 -0.025 0.000 0.956 291 V CB 1.425 33.231 31.823 -0.027 0.000 1.023 291 V HN 0.715 nan 8.190 nan 0.000 0.435 292 P HA 0.257 nan 4.420 nan 0.000 0.269 292 P C -2.169 174.916 177.300 -0.359 0.000 1.209 292 P CA -1.350 61.567 63.100 -0.304 0.000 0.776 292 P CB 0.386 31.836 31.700 -0.417 0.000 0.876 293 P HA -0.120 nan 4.420 nan 0.000 0.228 293 P C 1.123 178.241 177.300 -0.304 0.000 1.151 293 P CA 1.141 63.903 63.100 -0.563 0.000 0.770 293 P CB -0.518 30.610 31.700 -0.954 0.000 0.786 294 T N -0.070 114.336 114.554 -0.246 0.000 2.653 294 T HA -0.151 4.199 4.350 0.000 0.000 0.268 294 T C 2.055 176.861 174.700 0.176 0.000 1.035 294 T CA 2.012 64.205 62.100 0.155 0.000 1.154 294 T CB -1.108 67.751 68.868 -0.016 0.000 0.862 294 T HN 0.265 nan 8.240 nan 0.000 0.441 295 G N -0.145 108.666 108.800 0.019 0.000 3.042 295 G HA2 0.396 4.357 3.960 0.000 0.000 0.212 295 G HA3 0.396 4.357 3.960 0.000 0.000 0.212 295 G C 0.881 175.839 174.900 0.097 0.000 1.166 295 G CA 0.339 45.483 45.100 0.072 0.000 0.767 295 G HN 0.851 nan 8.290 nan 0.000 0.546 296 A N -0.211 122.663 122.820 0.090 0.000 2.860 296 A HA -0.165 4.155 4.320 0.000 0.000 0.267 296 A C 1.720 179.311 177.584 0.012 0.000 1.421 296 A CA 1.582 53.653 52.037 0.057 0.000 0.831 296 A CB -1.625 17.419 19.000 0.074 0.000 1.041 296 A HN 0.285 nan 8.150 nan 0.000 0.623 297 K N -0.695 119.714 120.400 0.013 0.000 2.361 297 K HA 0.103 4.423 4.320 0.000 0.000 0.196 297 K C 2.155 178.761 176.600 0.010 0.000 1.039 297 K CA 1.122 57.416 56.287 0.012 0.000 1.001 297 K CB -0.781 31.736 32.500 0.029 0.000 0.795 297 K HN 0.708 nan 8.250 nan 0.000 0.495 298 G N 2.189 110.995 108.800 0.008 0.000 2.586 298 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 298 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 298 G C 1.476 176.414 174.900 0.063 0.000 1.216 298 G CA 0.992 46.113 45.100 0.034 0.000 0.786 298 G HN 0.287 nan 8.290 nan 0.000 0.583 299 L N 1.149 122.402 121.223 0.050 0.000 2.083 299 L HA -0.002 4.338 4.340 0.000 0.000 0.209 299 L C 2.310 179.222 176.870 0.071 0.000 1.083 299 L CA 1.895 56.772 54.840 0.061 0.000 0.752 299 L CB -0.650 41.442 42.059 0.055 0.000 0.899 299 L HN 0.170 nan 8.230 nan 0.000 0.433 300 N N -0.486 118.250 118.700 0.060 0.000 2.188 300 N HA -0.138 4.602 4.740 0.000 0.000 0.184 300 N C 1.889 177.435 175.510 0.059 0.000 1.018 300 N CA 1.583 54.673 53.050 0.068 0.000 0.858 300 N CB -0.169 38.348 38.487 0.050 0.000 0.989 300 N HN 0.409 nan 8.380 nan 0.000 0.426 301 L N 0.811 122.056 121.223 0.037 0.000 2.109 301 L HA -0.021 4.319 4.340 0.000 0.000 0.207 301 L C 2.521 179.454 176.870 0.105 0.000 1.086 301 L CA 0.566 55.408 54.840 0.003 0.000 0.760 301 L CB -0.409 41.584 42.059 -0.110 0.000 0.910 301 L HN 0.073 nan 8.230 nan 0.000 0.437 302 A N 0.360 123.270 122.820 0.151 0.000 1.883 302 A HA -0.246 4.074 4.320 0.000 0.000 0.217 302 A C 2.538 180.183 177.584 0.102 0.000 1.186 302 A CA 1.969 54.088 52.037 0.136 0.000 0.624 302 A CB -0.754 18.307 19.000 0.101 0.000 0.822 302 A HN 0.403 nan 8.150 nan 0.000 0.444 303 A N 0.231 123.107 122.820 0.093 0.000 1.902 303 A HA -0.108 4.212 4.320 0.000 0.000 0.217 303 A C 2.522 180.155 177.584 0.082 0.000 1.181 303 A CA 2.495 54.595 52.037 0.105 0.000 0.623 303 A CB -1.007 18.077 19.000 0.139 0.000 0.818 303 A HN 1.002 nan 8.150 nan 0.000 0.443 304 S N 0.133 115.823 115.700 -0.016 0.000 2.383 304 S HA -0.161 4.309 4.470 0.000 0.000 0.227 304 S C 1.425 175.937 174.600 -0.146 0.000 1.026 304 S CA 1.309 59.340 58.200 -0.281 0.000 0.981 304 S CB -0.504 62.384 63.200 -0.521 0.000 0.818 304 S HN 0.496 nan 8.310 nan 0.000 0.472 305 D N 1.832 122.226 120.400 -0.010 0.000 2.084 305 D HA -0.046 4.594 4.640 0.000 0.000 0.194 305 D C 2.156 178.563 176.300 0.179 0.000 0.990 305 D CA 1.111 55.167 54.000 0.093 0.000 0.826 305 D CB -0.766 40.152 40.800 0.198 0.000 0.971 305 D HN 0.292 nan 8.370 nan 0.000 0.453 306 V N 0.617 120.615 119.914 0.139 0.000 2.332 306 V HA -0.238 3.882 4.120 0.000 0.000 0.248 306 V C 2.585 178.777 176.094 0.162 0.000 1.055 306 V CA 1.938 64.318 62.300 0.133 0.000 1.038 306 V CB -0.521 31.358 31.823 0.093 0.000 0.651 306 V HN 0.207 nan 8.190 nan 0.000 0.450 307 S N -0.702 115.087 115.700 0.149 0.000 2.368 307 S HA -0.217 4.253 4.470 0.000 0.000 0.225 307 S C 2.074 176.788 174.600 0.190 0.000 1.030 307 S CA 2.349 60.679 58.200 0.217 0.000 0.999 307 S CB -0.345 62.996 63.200 0.235 0.000 0.844 307 S HN 0.712 nan 8.310 nan 0.000 0.459 308 T N 2.652 117.272 114.554 0.110 0.000 2.737 308 T HA -0.027 4.323 4.350 0.000 0.000 0.265 308 T C 1.696 176.487 174.700 0.152 0.000 1.038 308 T CA 1.323 63.486 62.100 0.104 0.000 1.144 308 T CB -0.524 68.373 68.868 0.048 0.000 0.866 308 T HN 0.282 nan 8.240 nan 0.000 0.434 309 L N 0.775 122.125 121.223 0.212 0.000 2.017 309 L HA -0.062 4.278 4.340 0.000 0.000 0.208 309 L C 2.185 179.017 176.870 -0.063 0.000 1.073 309 L CA 1.734 56.550 54.840 -0.040 0.000 0.745 309 L CB -1.141 40.833 42.059 -0.142 0.000 0.894 309 L HN 0.355 nan 8.230 nan 0.000 0.432 310 Y N 0.565 120.832 120.300 -0.054 0.000 2.128 310 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 310 Y C 2.618 178.501 175.900 -0.029 0.000 1.154 310 Y CA 2.032 60.109 58.100 -0.037 0.000 1.149 310 Y CB -0.389 38.074 38.460 0.005 0.000 0.976 310 Y HN 0.163 nan 8.280 nan 0.000 0.505 311 R N -0.218 120.101 120.500 -0.301 0.000 2.189 311 R HA -0.006 4.334 4.340 0.000 0.000 0.218 311 R C 2.145 178.303 176.300 -0.237 0.000 1.074 311 R CA 1.194 57.069 56.100 -0.376 0.000 0.991 311 R CB -0.162 30.035 30.300 -0.171 0.000 0.883 311 R HN 0.408 nan 8.270 nan 0.000 0.457 312 L N -0.155 120.959 121.223 -0.181 0.000 2.249 312 L HA -0.025 4.315 4.340 0.000 0.000 0.207 312 L C 2.002 178.733 176.870 -0.232 0.000 1.090 312 L CA 0.598 55.333 54.840 -0.176 0.000 0.802 312 L CB -0.099 41.865 42.059 -0.158 0.000 0.947 312 L HN 0.178 nan 8.230 nan 0.000 0.453 313 L N -0.573 120.497 121.223 -0.255 0.000 2.156 313 L HA -0.179 4.161 4.340 0.000 0.000 0.208 313 L C 2.464 179.322 176.870 -0.020 0.000 1.095 313 L CA 0.840 55.570 54.840 -0.183 0.000 0.770 313 L CB -0.170 41.823 42.059 -0.110 0.000 0.914 313 L HN 0.278 nan 8.230 nan 0.000 0.439 314 L N -0.190 120.951 121.223 -0.136 0.000 1.994 314 L HA -0.269 4.071 4.340 0.000 0.000 0.208 314 L C 2.672 179.514 176.870 -0.047 0.000 1.071 314 L CA 1.651 56.425 54.840 -0.109 0.000 0.745 314 L CB -0.251 41.625 42.059 -0.305 0.000 0.892 314 L HN 0.263 nan 8.230 nan 0.000 0.431 315 K N -0.508 119.835 120.400 -0.095 0.000 2.032 315 K HA -0.192 4.128 4.320 0.000 0.000 0.209 315 K C 2.088 178.653 176.600 -0.058 0.000 1.048 315 K CA 1.476 57.722 56.287 -0.068 0.000 0.927 315 K CB -0.237 32.216 32.500 -0.078 0.000 0.712 315 K HN 0.339 nan 8.250 nan 0.000 0.441 316 A N 0.506 123.263 122.820 -0.106 0.000 1.908 316 A HA -0.193 4.128 4.320 0.000 0.000 0.218 316 A C 1.895 179.380 177.584 -0.165 0.000 1.181 316 A CA 1.441 53.382 52.037 -0.159 0.000 0.627 316 A CB -0.626 18.209 19.000 -0.275 0.000 0.818 316 A HN 0.258 nan 8.150 nan 0.000 0.445 317 Y N -0.185 120.108 120.300 -0.012 0.000 2.138 317 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 317 Y C 2.751 178.652 175.900 0.002 0.000 1.115 317 Y CA 1.869 59.978 58.100 0.015 0.000 1.105 317 Y CB -0.432 38.038 38.460 0.017 0.000 1.004 317 Y HN 0.438 nan 8.280 nan 0.000 0.494 318 R N 0.505 121.102 120.500 0.161 0.000 2.119 318 R HA -0.043 4.297 4.340 0.000 0.000 0.222 318 R C 1.008 177.334 176.300 0.043 0.000 1.088 318 R CA 1.857 58.007 56.100 0.083 0.000 0.984 318 R CB -0.400 29.930 30.300 0.050 0.000 0.884 318 R HN 0.326 nan 8.270 nan 0.000 0.447 319 E N 0.132 120.345 120.200 0.022 0.000 2.465 319 E HA 0.144 4.495 4.350 0.000 0.000 0.195 319 E C 0.253 176.851 176.600 -0.003 0.000 1.028 319 E CA 0.175 56.577 56.400 0.004 0.000 0.899 319 E CB 0.971 30.665 29.700 -0.010 0.000 1.032 319 E HN 0.628 nan 8.360 nan 0.000 0.468 320 G N 2.696 111.495 108.800 -0.002 0.000 2.269 320 G HA2 -0.358 3.602 3.960 0.000 0.000 0.277 320 G HA3 -0.358 3.602 3.960 0.000 0.000 0.277 320 G C 0.313 175.196 174.900 -0.028 0.000 1.008 320 G CA 0.218 45.309 45.100 -0.016 0.000 0.774 320 G HN 0.212 nan 8.290 nan 0.000 0.511 321 R N 0.325 120.802 120.500 -0.038 0.000 3.436 321 R HA 0.354 4.694 4.340 0.000 0.000 0.247 321 R C 1.689 177.958 176.300 -0.052 0.000 1.434 321 R CA 0.238 56.316 56.100 -0.037 0.000 1.543 321 R CB 0.467 30.747 30.300 -0.032 0.000 1.289 321 R HN 0.229 nan 8.270 nan 0.000 0.664 322 G N 1.087 109.861 108.800 -0.043 0.000 2.679 322 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 322 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 322 G C 0.883 175.782 174.900 -0.002 0.000 1.137 322 G CA 0.125 45.205 45.100 -0.033 0.000 0.787 322 G HN 0.404 nan 8.290 nan 0.000 0.534 323 E N 0.431 120.630 120.200 -0.001 0.000 2.208 323 E HA 0.016 4.367 4.350 0.000 0.000 0.193 323 E C 2.243 178.853 176.600 0.015 0.000 0.988 323 E CA 0.221 56.630 56.400 0.015 0.000 0.828 323 E CB -0.218 29.488 29.700 0.010 0.000 0.763 323 E HN 0.403 nan 8.360 nan 0.000 0.478 324 L N 0.343 121.562 121.223 -0.008 0.000 2.191 324 L HA -0.141 4.199 4.340 0.000 0.000 0.212 324 L C 1.994 178.866 176.870 0.004 0.000 1.103 324 L CA 0.767 55.601 54.840 -0.009 0.000 0.769 324 L CB -0.381 41.657 42.059 -0.035 0.000 0.908 324 L HN 0.181 nan 8.230 nan 0.000 0.438 325 L N -0.568 120.645 121.223 -0.017 0.000 2.450 325 L HA -0.153 4.187 4.340 0.000 0.000 0.224 325 L C 2.482 179.467 176.870 0.191 0.000 1.149 325 L CA 0.536 55.377 54.840 0.002 0.000 0.816 325 L CB -0.436 41.564 42.059 -0.098 0.000 0.932 325 L HN 0.261 nan 8.230 nan 0.000 0.449 326 E N 0.867 121.153 120.200 0.142 0.000 2.208 326 E HA -0.142 4.209 4.350 0.000 0.000 0.193 326 E C 1.911 178.600 176.600 0.149 0.000 0.988 326 E CA 0.623 57.113 56.400 0.150 0.000 0.828 326 E CB 0.129 29.883 29.700 0.091 0.000 0.763 326 E HN 0.579 nan 8.360 nan 0.000 0.478 327 R N -0.286 120.287 120.500 0.120 0.000 2.334 327 R HA -0.004 4.336 4.340 0.000 0.000 0.220 327 R C 1.774 178.137 176.300 0.105 0.000 0.917 327 R CA -0.075 56.079 56.100 0.091 0.000 1.073 327 R CB -0.618 29.711 30.300 0.048 0.000 1.056 327 R HN 0.068 nan 8.270 nan 0.000 0.506 328 Y N 2.367 122.701 120.300 0.057 0.000 2.053 328 Y HA -0.270 4.280 4.550 0.000 0.000 0.277 328 Y C 2.158 178.099 175.900 0.069 0.000 1.159 328 Y CA 2.332 60.464 58.100 0.054 0.000 1.125 328 Y CB -0.340 38.185 38.460 0.109 0.000 0.969 328 Y HN 0.076 nan 8.280 nan 0.000 0.492 329 S N 0.413 116.103 115.700 -0.017 0.000 2.370 329 S HA -0.227 4.243 4.470 0.000 0.000 0.226 329 S C 2.269 176.812 174.600 -0.096 0.000 1.033 329 S CA 1.147 59.290 58.200 -0.095 0.000 1.011 329 S CB -0.935 62.311 63.200 0.076 0.000 0.852 329 S HN 0.669 nan 8.310 nan 0.000 0.457 330 A N 1.442 124.242 122.820 -0.033 0.000 1.902 330 A HA -0.061 4.259 4.320 0.000 0.000 0.217 330 A C 2.079 179.628 177.584 -0.059 0.000 1.181 330 A CA 1.248 53.271 52.037 -0.023 0.000 0.623 330 A CB -0.701 18.301 19.000 0.002 0.000 0.818 330 A HN 0.486 nan 8.150 nan 0.000 0.443 331 I N -0.747 119.768 120.570 -0.093 0.000 2.163 331 I HA -0.310 3.860 4.170 0.000 0.000 0.240 331 I C 2.538 178.560 176.117 -0.158 0.000 1.081 331 I CA 1.247 62.483 61.300 -0.107 0.000 1.353 331 I CB -0.547 37.393 38.000 -0.099 0.000 1.054 331 I HN 0.373 nan 8.210 nan 0.000 0.407 332 C N 0.709 119.851 119.300 -0.262 0.000 2.429 332 C HA -0.116 4.344 4.460 0.000 0.000 0.277 332 C C 2.726 177.600 174.990 -0.193 0.000 1.262 332 C CA 0.533 59.384 59.018 -0.278 0.000 1.733 332 C CB -0.979 26.496 27.740 -0.440 0.000 2.010 332 C HN 0.452 nan 8.230 nan 0.000 0.483 333 L N 0.082 121.221 121.223 -0.140 0.000 2.201 333 L HA -0.122 4.218 4.340 0.000 0.000 0.212 333 L C 2.804 179.678 176.870 0.005 0.000 1.105 333 L CA 1.196 55.992 54.840 -0.073 0.000 0.775 333 L CB -0.543 41.530 42.059 0.022 0.000 0.913 333 L HN 0.355 nan 8.230 nan 0.000 0.440 334 R N -0.312 120.180 120.500 -0.013 0.000 2.075 334 R HA -0.162 4.178 4.340 0.000 0.000 0.232 334 R C 2.440 178.737 176.300 -0.004 0.000 1.126 334 R CA 1.391 57.500 56.100 0.015 0.000 0.963 334 R CB -0.191 30.102 30.300 -0.013 0.000 0.858 334 R HN 0.229 nan 8.270 nan 0.000 0.435 335 R N 0.706 121.165 120.500 -0.069 0.000 2.073 335 R HA -0.044 4.296 4.340 0.000 0.000 0.229 335 R C 2.134 178.359 176.300 -0.125 0.000 1.120 335 R CA 1.148 57.193 56.100 -0.091 0.000 0.967 335 R CB -0.155 30.059 30.300 -0.143 0.000 0.862 335 R HN 0.146 nan 8.270 nan 0.000 0.436 336 I N -0.609 119.834 120.570 -0.212 0.000 2.163 336 I HA -0.314 3.856 4.170 0.000 0.000 0.243 336 I C 1.812 177.725 176.117 -0.339 0.000 1.085 336 I CA 1.622 62.696 61.300 -0.377 0.000 1.347 336 I CB -0.307 37.372 38.000 -0.535 0.000 1.044 336 I HN 0.333 nan 8.210 nan 0.000 0.408 337 W N 0.937 122.151 121.300 -0.145 0.000 2.388 337 W HA -0.182 4.478 4.660 0.000 0.000 0.294 337 W C 2.605 179.084 176.519 -0.067 0.000 1.212 337 W CA 0.534 57.802 57.345 -0.129 0.000 1.271 337 W CB -0.090 29.271 29.460 -0.165 0.000 1.126 337 W HN -0.092 nan 8.180 nan 0.000 0.535 338 K N 0.331 120.828 120.400 0.162 0.000 2.057 338 K HA -0.116 4.204 4.320 0.000 0.000 0.207 338 K C 2.111 178.792 176.600 0.134 0.000 1.049 338 K CA 1.702 58.061 56.287 0.120 0.000 0.931 338 K CB -0.786 31.745 32.500 0.053 0.000 0.714 338 K HN 0.065 nan 8.250 nan 0.000 0.440 339 A N 0.711 123.571 122.820 0.066 0.000 1.968 339 A HA -0.112 4.208 4.320 0.000 0.000 0.217 339 A C 1.846 179.510 177.584 0.134 0.000 1.169 339 A CA 1.266 53.357 52.037 0.089 0.000 0.638 339 A CB -0.269 18.717 19.000 -0.024 0.000 0.812 339 A HN 0.189 nan 8.150 nan 0.000 0.446 340 E N -0.260 119.979 120.200 0.065 0.000 2.072 340 E HA -0.170 4.181 4.350 0.000 0.000 0.191 340 E C 2.193 178.971 176.600 0.295 0.000 0.985 340 E CA 0.835 57.295 56.400 0.101 0.000 0.801 340 E CB -0.322 29.350 29.700 -0.047 0.000 0.750 340 E HN 0.636 nan 8.360 nan 0.000 0.452 341 R N 0.030 120.731 120.500 0.335 0.000 2.081 341 R HA -0.152 4.189 4.340 0.000 0.000 0.235 341 R C 2.310 178.965 176.300 0.593 0.000 1.131 341 R CA 1.173 57.534 56.100 0.434 0.000 0.960 341 R CB -0.369 30.117 30.300 0.310 0.000 0.856 341 R HN 0.120 nan 8.270 nan 0.000 0.436 342 F N 1.261 121.382 119.950 0.286 0.000 2.113 342 F HA -0.098 4.429 4.527 0.000 0.000 0.297 342 F C 2.231 178.196 175.800 0.275 0.000 1.103 342 F CA 1.729 59.881 58.000 0.254 0.000 1.248 342 F CB -0.412 38.668 39.000 0.134 0.000 0.999 342 F HN -0.048 nan 8.300 nan 0.000 0.475 343 S N -0.296 115.483 115.700 0.132 0.000 2.382 343 S HA -0.248 4.222 4.470 0.000 0.000 0.228 343 S C 1.595 176.195 174.600 -0.000 0.000 1.027 343 S CA 1.352 59.533 58.200 -0.032 0.000 0.991 343 S CB -0.981 62.249 63.200 0.050 0.000 0.823 343 S HN 0.754 nan 8.310 nan 0.000 0.469 344 W N 0.944 122.262 121.300 0.030 0.000 2.409 344 W HA -0.073 4.587 4.660 0.000 0.000 0.299 344 W C 1.938 178.495 176.519 0.063 0.000 1.203 344 W CA 0.795 58.197 57.345 0.095 0.000 1.298 344 W CB -0.684 28.892 29.460 0.193 0.000 1.127 344 W HN 0.358 nan 8.180 nan 0.000 0.528 345 W N 1.231 122.270 121.300 -0.435 0.000 2.354 345 W HA -0.260 4.400 4.660 0.000 0.000 0.315 345 W C 2.372 178.541 176.519 -0.583 0.000 1.206 345 W CA 2.928 59.826 57.345 -0.745 0.000 1.290 345 W CB -0.756 28.495 29.460 -0.348 0.000 1.152 345 W HN -0.203 nan 8.180 nan 0.000 0.489 346 M N 0.108 119.417 119.600 -0.484 0.000 2.082 346 M HA -0.224 4.256 4.480 0.000 0.000 0.258 346 M C 1.838 177.839 176.300 -0.499 0.000 1.069 346 M CA 2.401 57.339 55.300 -0.603 0.000 1.102 346 M CB -1.931 30.354 32.600 -0.525 0.000 1.336 346 M HN 0.008 nan 8.290 nan 0.000 0.404 347 T N 0.817 115.142 114.554 -0.382 0.000 2.746 347 T HA -0.100 4.250 4.350 0.000 0.000 0.267 347 T C 1.959 176.608 174.700 -0.086 0.000 1.039 347 T CA 1.995 63.952 62.100 -0.238 0.000 1.142 347 T CB -0.327 68.274 68.868 -0.444 0.000 0.866 347 T HN 0.615 nan 8.240 nan 0.000 0.444 348 S N 1.698 117.209 115.700 -0.315 0.000 2.406 348 S HA -0.062 4.408 4.470 0.000 0.000 0.228 348 S C 2.286 176.735 174.600 -0.251 0.000 1.020 348 S CA 1.002 59.086 58.200 -0.192 0.000 0.965 348 S CB -0.769 62.066 63.200 -0.608 0.000 0.798 348 S HN 0.493 nan 8.310 nan 0.000 0.488 349 V N -0.710 118.850 119.914 -0.591 0.000 2.788 349 V HA 0.288 4.408 4.120 0.000 0.000 0.251 349 V C 2.060 177.957 176.094 -0.329 0.000 1.068 349 V CA 0.816 62.776 62.300 -0.566 0.000 1.090 349 V CB -0.910 30.307 31.823 -1.009 0.000 0.710 349 V HN 0.469 nan 8.190 nan 0.000 0.467 350 L N -0.827 120.234 121.223 -0.270 0.000 2.477 350 L HA 0.336 4.676 4.340 0.000 0.000 0.220 350 L C 0.804 177.549 176.870 -0.209 0.000 1.106 350 L CA 0.208 54.946 54.840 -0.170 0.000 0.851 350 L CB -0.245 41.731 42.059 -0.138 0.000 0.994 350 L HN 0.388 nan 8.230 nan 0.000 0.462 351 H N -0.251 118.714 119.070 -0.174 0.000 2.502 351 H HA 0.387 4.944 4.556 0.000 0.000 0.338 351 H C -0.042 175.170 175.328 -0.193 0.000 1.155 351 H CA -0.772 55.067 56.048 -0.349 0.000 1.237 351 H CB 0.966 30.213 29.762 -0.858 0.000 1.534 351 H HN -0.064 nan 8.280 nan 0.000 0.523 352 R N 1.747 122.149 120.500 -0.164 0.000 2.229 352 R HA 0.350 4.690 4.340 0.000 0.000 0.328 352 R C -1.745 174.546 176.300 -0.015 0.000 1.009 352 R CA -0.276 55.827 56.100 0.005 0.000 0.864 352 R CB 0.036 30.333 30.300 -0.005 0.000 1.085 352 R HN 0.272 nan 8.270 nan 0.000 0.453 353 F N 4.380 124.417 119.950 0.146 0.000 2.425 353 F HA 0.515 5.042 4.527 0.000 0.000 0.331 353 F C -1.545 174.362 175.800 0.179 0.000 1.085 353 F CA -2.352 55.799 58.000 0.252 0.000 1.028 353 F CB 1.442 40.585 39.000 0.239 0.000 1.177 353 F HN 0.560 nan 8.300 nan 0.000 0.487 354 P HA 0.133 nan 4.420 nan 0.000 0.278 354 P C -0.901 176.526 177.300 0.211 0.000 1.238 354 P CA -0.152 63.087 63.100 0.230 0.000 0.794 354 P CB 0.905 32.724 31.700 0.198 0.000 0.955 355 D N -1.075 119.416 120.400 0.152 0.000 2.746 355 D HA -0.101 4.539 4.640 0.000 0.000 0.236 355 D C -0.559 175.815 176.300 0.124 0.000 1.129 355 D CA 1.099 55.172 54.000 0.123 0.000 0.691 355 D CB -2.248 38.618 40.800 0.109 0.000 1.077 355 D HN 0.335 nan 8.370 nan 0.000 0.432 356 T N 1.312 115.946 114.554 0.133 0.000 2.749 356 T HA 0.345 4.696 4.350 0.000 0.000 0.287 356 T C 0.401 175.160 174.700 0.098 0.000 0.970 356 T CA -0.866 61.304 62.100 0.117 0.000 0.980 356 T CB 1.472 70.422 68.868 0.137 0.000 0.924 356 T HN 0.152 nan 8.240 nan 0.000 0.456 357 D N 2.289 122.747 120.400 0.097 0.000 2.371 357 D HA 0.312 4.952 4.640 0.000 0.000 0.242 357 D C 1.453 177.818 176.300 0.108 0.000 1.218 357 D CA -0.547 53.513 54.000 0.099 0.000 0.945 357 D CB 0.403 41.266 40.800 0.104 0.000 1.137 357 D HN 0.392 nan 8.370 nan 0.000 0.464 358 A N 0.375 123.260 122.820 0.108 0.000 1.917 358 A HA -0.203 4.117 4.320 0.000 0.000 0.219 358 A C 1.960 179.619 177.584 0.124 0.000 1.182 358 A CA 1.576 53.674 52.037 0.102 0.000 0.633 358 A CB -1.193 17.865 19.000 0.096 0.000 0.819 358 A HN 0.607 nan 8.150 nan 0.000 0.448 359 F N 2.097 122.062 119.950 0.026 0.000 2.095 359 F HA -0.236 4.292 4.527 0.000 0.000 0.298 359 F C 2.757 178.572 175.800 0.025 0.000 1.104 359 F CA 2.224 60.239 58.000 0.025 0.000 1.232 359 F CB -0.371 38.642 39.000 0.022 0.000 0.987 359 F HN 0.313 nan 8.300 nan 0.000 0.475 360 S N -0.231 115.521 115.700 0.087 0.000 2.423 360 S HA -0.197 4.273 4.470 0.000 0.000 0.231 360 S C 1.814 176.373 174.600 -0.069 0.000 1.014 360 S CA 0.960 59.147 58.200 -0.022 0.000 0.965 360 S CB -0.637 62.594 63.200 0.052 0.000 0.785 360 S HN 0.550 nan 8.310 nan 0.000 0.495 361 Q N 0.965 120.748 119.800 -0.027 0.000 2.046 361 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 361 Q C 2.386 178.350 176.000 -0.061 0.000 0.975 361 Q CA 0.866 56.659 55.803 -0.017 0.000 0.836 361 Q CB -0.297 28.450 28.738 0.014 0.000 0.896 361 Q HN 0.425 nan 8.270 nan 0.000 0.428 362 R N 0.618 121.056 120.500 -0.104 0.000 2.081 362 R HA -0.075 4.266 4.340 0.000 0.000 0.235 362 R C 2.243 178.432 176.300 -0.185 0.000 1.131 362 R CA 0.847 56.867 56.100 -0.134 0.000 0.960 362 R CB -0.536 29.667 30.300 -0.162 0.000 0.856 362 R HN 0.286 nan 8.270 nan 0.000 0.436 363 I N 1.115 121.500 120.570 -0.308 0.000 2.226 363 I HA -0.261 3.910 4.170 0.000 0.000 0.245 363 I C 2.563 178.611 176.117 -0.114 0.000 1.100 363 I CA 1.192 62.340 61.300 -0.253 0.000 1.374 363 I CB -1.118 36.690 38.000 -0.321 0.000 1.057 363 I HN 0.296 nan 8.210 nan 0.000 0.413 364 Q N 0.686 120.421 119.800 -0.109 0.000 2.084 364 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 364 Q C 2.275 178.226 176.000 -0.082 0.000 0.978 364 Q CA 1.826 57.568 55.803 -0.101 0.000 0.844 364 Q CB -0.076 28.612 28.738 -0.083 0.000 0.898 364 Q HN 0.528 nan 8.270 nan 0.000 0.426 365 Q N -0.692 119.083 119.800 -0.042 0.000 2.084 365 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 365 Q C 1.742 177.758 176.000 0.028 0.000 0.978 365 Q CA 1.895 57.706 55.803 0.013 0.000 0.844 365 Q CB 0.114 28.886 28.738 0.056 0.000 0.898 365 Q HN 0.421 nan 8.270 nan 0.000 0.426 366 T N 1.044 115.613 114.554 0.025 0.000 2.867 366 T HA -0.093 4.257 4.350 0.000 0.000 0.268 366 T C 1.438 176.217 174.700 0.132 0.000 1.057 366 T CA 0.859 63.000 62.100 0.068 0.000 1.136 366 T CB -0.068 68.816 68.868 0.026 0.000 0.874 366 T HN 0.284 nan 8.240 nan 0.000 0.466 367 E N 1.148 121.423 120.200 0.125 0.000 2.058 367 E HA -0.076 4.274 4.350 0.000 0.000 0.194 367 E C 2.288 179.079 176.600 0.318 0.000 0.997 367 E CA 0.913 57.498 56.400 0.309 0.000 0.801 367 E CB -0.374 29.430 29.700 0.174 0.000 0.746 367 E HN 0.460 nan 8.360 nan 0.000 0.450 368 L N 0.723 121.936 121.223 -0.017 0.000 1.994 368 L HA -0.201 4.139 4.340 0.000 0.000 0.208 368 L C 2.493 179.240 176.870 -0.206 0.000 1.071 368 L CA 1.303 55.966 54.840 -0.295 0.000 0.745 368 L CB -0.429 41.100 42.059 -0.884 0.000 0.892 368 L HN 0.130 nan 8.230 nan 0.000 0.431 369 E N -0.881 119.289 120.200 -0.050 0.000 2.085 369 E HA -0.292 4.058 4.350 0.000 0.000 0.194 369 E C 1.989 178.677 176.600 0.147 0.000 0.994 369 E CA 1.790 58.287 56.400 0.161 0.000 0.801 369 E CB -0.178 29.655 29.700 0.221 0.000 0.743 369 E HN 0.431 nan 8.360 nan 0.000 0.453 370 Y N -0.044 120.291 120.300 0.059 0.000 2.153 370 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 370 Y C 1.824 177.686 175.900 -0.064 0.000 1.127 370 Y CA 1.500 59.587 58.100 -0.023 0.000 1.131 370 Y CB -0.565 37.839 38.460 -0.094 0.000 0.995 370 Y HN 0.018 nan 8.280 nan 0.000 0.505 371 Y N 0.083 120.293 120.300 -0.149 0.000 2.224 371 Y HA -0.187 4.363 4.550 0.000 0.000 0.289 371 Y C 2.232 178.040 175.900 -0.152 0.000 1.146 371 Y CA 1.653 59.634 58.100 -0.199 0.000 1.182 371 Y CB -0.375 38.153 38.460 0.115 0.000 0.983 371 Y HN 0.123 nan 8.280 nan 0.000 0.524 372 L N -1.533 119.723 121.223 0.056 0.000 2.492 372 L HA 0.054 4.394 4.340 0.000 0.000 0.223 372 L C 2.222 179.105 176.870 0.021 0.000 1.132 372 L CA 0.803 55.675 54.840 0.054 0.000 0.850 372 L CB -0.352 41.760 42.059 0.088 0.000 0.966 372 L HN 0.249 nan 8.230 nan 0.000 0.454 373 G N -1.538 107.232 108.800 -0.050 0.000 2.762 373 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 373 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 373 G C 0.610 175.436 174.900 -0.123 0.000 1.134 373 G CA 0.086 45.159 45.100 -0.046 0.000 0.781 373 G HN 0.196 nan 8.290 nan 0.000 0.528 374 S N 0.010 115.534 115.700 -0.294 0.000 2.541 374 S HA 0.317 4.787 4.470 0.000 0.000 0.283 374 S C 1.144 175.627 174.600 -0.196 0.000 1.196 374 S CA -0.431 57.591 58.200 -0.296 0.000 1.062 374 S CB 1.401 64.230 63.200 -0.619 0.000 1.009 374 S HN 0.135 nan 8.310 nan 0.000 0.502 375 E N 3.318 123.454 120.200 -0.107 0.000 2.077 375 E HA -0.109 4.241 4.350 0.000 0.000 0.193 375 E C 2.187 178.746 176.600 -0.068 0.000 0.989 375 E CA 1.476 57.837 56.400 -0.065 0.000 0.800 375 E CB -0.584 29.095 29.700 -0.035 0.000 0.746 375 E HN 0.784 nan 8.360 nan 0.000 0.452 376 A N 0.985 123.758 122.820 -0.079 0.000 1.898 376 A HA -0.070 4.250 4.320 0.000 0.000 0.216 376 A C 2.472 180.007 177.584 -0.081 0.000 1.181 376 A CA 1.879 53.883 52.037 -0.055 0.000 0.620 376 A CB -1.034 17.951 19.000 -0.025 0.000 0.819 376 A HN 0.335 nan 8.150 nan 0.000 0.442 377 G N 0.071 108.740 108.800 -0.219 0.000 2.459 377 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 377 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 377 G C 1.545 176.452 174.900 0.013 0.000 1.183 377 G CA 1.123 46.083 45.100 -0.234 0.000 0.776 377 G HN 0.435 nan 8.290 nan 0.000 0.552 378 L N 0.800 122.004 121.223 -0.032 0.000 2.079 378 L HA -0.084 4.256 4.340 0.000 0.000 0.210 378 L C 3.384 180.267 176.870 0.022 0.000 1.081 378 L CA 0.977 55.828 54.840 0.019 0.000 0.752 378 L CB -0.366 41.692 42.059 -0.001 0.000 0.896 378 L HN 0.316 nan 8.230 nan 0.000 0.433 379 A N 0.115 122.936 122.820 0.001 0.000 1.930 379 A HA -0.205 4.115 4.320 0.000 0.000 0.217 379 A C 2.463 180.043 177.584 -0.007 0.000 1.175 379 A CA 2.102 54.138 52.037 -0.001 0.000 0.627 379 A CB -0.897 18.099 19.000 -0.008 0.000 0.815 379 A HN 0.531 nan 8.150 nan 0.000 0.443 380 T N -1.620 112.936 114.554 0.003 0.000 2.867 380 T HA -0.033 4.317 4.350 0.000 0.000 0.268 380 T C 1.812 176.470 174.700 -0.070 0.000 1.057 380 T CA 1.370 63.452 62.100 -0.030 0.000 1.136 380 T CB -0.528 68.341 68.868 0.001 0.000 0.874 380 T HN 0.361 nan 8.240 nan 0.000 0.466 381 I N 1.822 122.392 120.570 0.000 0.000 2.193 381 I HA -0.010 4.160 4.170 0.000 0.000 0.240 381 I C 3.264 179.415 176.117 0.058 0.000 1.084 381 I CA 1.056 62.414 61.300 0.097 0.000 1.365 381 I CB -0.718 37.383 38.000 0.168 0.000 1.064 381 I HN 0.324 nan 8.210 nan 0.000 0.410 382 A N 1.596 124.440 122.820 0.041 0.000 1.865 382 A HA -0.275 4.045 4.320 0.000 0.000 0.217 382 A C 2.258 179.853 177.584 0.019 0.000 1.191 382 A CA 2.243 54.311 52.037 0.050 0.000 0.623 382 A CB -0.932 18.089 19.000 0.034 0.000 0.826 382 A HN 0.651 nan 8.150 nan 0.000 0.444 383 E N -0.734 119.443 120.200 -0.037 0.000 2.153 383 E HA -0.193 4.157 4.350 0.000 0.000 0.194 383 E C 1.654 178.164 176.600 -0.150 0.000 0.988 383 E CA 1.229 57.590 56.400 -0.064 0.000 0.811 383 E CB -0.415 29.250 29.700 -0.058 0.000 0.746 383 E HN 0.597 nan 8.360 nan 0.000 0.466 384 N N -0.227 118.291 118.700 -0.304 0.000 2.171 384 N HA -0.122 4.618 4.740 0.000 0.000 0.184 384 N C 1.590 176.713 175.510 -0.646 0.000 1.021 384 N CA 0.989 53.653 53.050 -0.643 0.000 0.854 384 N CB -0.199 37.516 38.487 -1.286 0.000 0.994 384 N HN 0.242 nan 8.380 nan 0.000 0.426 385 Y N 2.103 122.112 120.300 -0.485 0.000 2.163 385 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 385 Y C 2.429 178.322 175.900 -0.011 0.000 1.136 385 Y CA 1.320 59.358 58.100 -0.104 0.000 1.147 385 Y CB -0.257 38.261 38.460 0.096 0.000 0.987 385 Y HN -0.109 nan 8.280 nan 0.000 0.509 386 V N -1.993 117.995 119.914 0.123 0.000 2.759 386 V HA 0.254 4.374 4.120 0.000 0.000 0.256 386 V C 0.903 176.995 176.094 -0.003 0.000 1.080 386 V CA 0.850 63.201 62.300 0.085 0.000 1.101 386 V CB -1.268 30.606 31.823 0.084 0.000 0.698 386 V HN 0.637 nan 8.190 nan 0.000 0.477 387 G N 0.074 108.842 108.800 -0.053 0.000 3.226 387 G HA2 0.088 4.048 3.960 0.000 0.000 0.685 387 G HA3 0.088 4.048 3.960 0.000 0.000 0.685 387 G C -1.141 173.748 174.900 -0.019 0.000 1.207 387 G CA -0.481 44.596 45.100 -0.039 0.000 0.877 387 G HN 0.338 nan 8.290 nan 0.000 0.585 388 L N 4.033 125.242 121.223 -0.023 0.000 2.439 388 L HA 0.469 4.809 4.340 0.000 0.000 0.269 388 L C -0.875 176.035 176.870 0.067 0.000 1.179 388 L CA -1.540 53.298 54.840 -0.003 0.000 0.828 388 L CB -0.002 42.044 42.059 -0.022 0.000 1.106 388 L HN 0.555 nan 8.230 nan 0.000 0.467 389 P HA -0.094 nan 4.420 nan 0.000 0.264 389 P C -1.030 176.384 177.300 0.190 0.000 1.183 389 P CA -0.025 63.133 63.100 0.096 0.000 0.763 389 P CB 0.089 31.818 31.700 0.048 0.000 0.807 390 Y N 1.879 122.173 120.300 -0.009 0.000 2.526 390 Y HA 0.033 4.583 4.550 0.000 0.000 0.330 390 Y C 1.649 177.546 175.900 -0.005 0.000 1.156 390 Y CA -0.378 57.719 58.100 -0.005 0.000 1.419 390 Y CB 0.120 38.584 38.460 0.007 0.000 1.250 390 Y HN 0.494 nan 8.280 nan 0.000 0.540 391 E N 0.000 120.256 120.200 0.093 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.430 56.400 0.050 0.000 0.976 391 E CB 0.000 29.706 29.700 0.010 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440