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 1dob_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YFVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 K N 0.002 120.435 120.400 0.055 0.000 2.502 2 K HA 0.880 5.200 4.320 0.000 0.000 0.257 2 K C -1.725 174.907 176.600 0.054 0.000 0.938 2 K CA -0.283 56.035 56.287 0.052 0.000 0.819 2 K CB 2.842 35.362 32.500 0.032 0.000 1.333 2 K HN 0.775 nan 8.250 nan 0.000 0.434 3 T N 0.647 115.236 114.554 0.059 0.000 2.731 3 T HA 0.218 4.568 4.350 0.000 0.000 0.300 3 T C -0.296 174.442 174.700 0.063 0.000 1.283 3 T CA -0.338 61.793 62.100 0.053 0.000 1.005 3 T CB 1.848 70.750 68.868 0.057 0.000 1.420 3 T HN 0.706 nan 8.240 nan 0.000 0.503 4 Q N -0.235 119.597 119.800 0.052 0.000 2.178 4 Q HA 0.329 4.669 4.340 0.000 0.000 0.195 4 Q C -0.095 176.011 176.000 0.177 0.000 0.960 4 Q CA 0.664 56.525 55.803 0.097 0.000 0.843 4 Q CB 0.476 29.180 28.738 -0.057 0.000 0.927 4 Q HN 0.385 nan 8.270 nan 0.000 0.487 5 V N 1.202 121.194 119.914 0.131 0.000 2.409 5 V HA 0.539 4.659 4.120 0.000 0.000 0.291 5 V C -0.744 175.418 176.094 0.114 0.000 1.020 5 V CA -0.792 61.614 62.300 0.177 0.000 0.848 5 V CB 1.253 33.173 31.823 0.162 0.000 0.990 5 V HN 0.206 nan 8.190 nan 0.000 0.430 6 A N 6.658 129.551 122.820 0.122 0.000 2.289 6 A HA 0.827 5.147 4.320 0.000 0.000 0.298 6 A C -0.466 177.153 177.584 0.059 0.000 1.208 6 A CA -0.339 51.742 52.037 0.074 0.000 0.845 6 A CB 0.210 19.260 19.000 0.084 0.000 1.125 6 A HN 0.796 nan 8.150 nan 0.000 0.517 7 I N 4.003 124.581 120.570 0.013 0.000 2.362 7 I HA 0.258 4.428 4.170 0.000 0.000 0.289 7 I C -0.762 175.329 176.117 -0.044 0.000 0.994 7 I CA -0.595 60.704 61.300 -0.002 0.000 1.158 7 I CB 1.500 39.492 38.000 -0.012 0.000 1.315 7 I HN 0.397 nan 8.210 nan 0.000 0.451 8 I N 5.528 126.078 120.570 -0.033 0.000 2.297 8 I HA 0.580 4.750 4.170 0.000 0.000 0.291 8 I C 0.658 176.740 176.117 -0.058 0.000 1.033 8 I CA -0.352 60.912 61.300 -0.061 0.000 1.253 8 I CB 0.147 38.121 38.000 -0.043 0.000 1.396 8 I HN 0.816 nan 8.210 nan 0.000 0.476 9 G N 4.684 113.433 108.800 -0.085 0.000 3.055 9 G HA2 0.220 4.181 3.960 0.000 0.000 0.685 9 G HA3 0.220 4.181 3.960 0.000 0.000 0.685 9 G C -0.426 174.434 174.900 -0.065 0.000 1.212 9 G CA -0.386 44.675 45.100 -0.064 0.000 0.822 9 G HN 0.932 nan 8.290 nan 0.000 0.610 10 A N 1.439 124.226 122.820 -0.056 0.000 2.793 10 A HA 0.798 5.118 4.320 0.000 0.000 0.301 10 A C 1.277 178.883 177.584 0.036 0.000 1.172 10 A CA 1.088 53.106 52.037 -0.033 0.000 0.973 10 A CB -0.153 18.796 19.000 -0.084 0.000 1.164 10 A HN 2.086 nan 8.150 nan 0.000 0.542 11 G N -0.088 108.731 108.800 0.030 0.000 2.510 11 G HA2 0.451 4.411 3.960 0.000 0.000 0.280 11 G HA3 0.451 4.411 3.960 0.000 0.000 0.280 11 G C -1.378 173.544 174.900 0.037 0.000 1.386 11 G CA -1.082 44.046 45.100 0.047 0.000 1.047 11 G HN 0.091 nan 8.290 nan 0.000 0.527 12 P HA -0.086 nan 4.420 nan 0.000 0.215 12 P C 2.261 179.581 177.300 0.034 0.000 1.157 12 P CA 1.801 64.924 63.100 0.038 0.000 0.874 12 P CB 0.104 31.830 31.700 0.043 0.000 0.790 13 S N -0.506 115.214 115.700 0.034 0.000 2.351 13 S HA -0.140 4.330 4.470 0.000 0.000 0.220 13 S C 2.235 176.848 174.600 0.022 0.000 1.035 13 S CA 1.790 60.010 58.200 0.034 0.000 1.031 13 S CB -1.608 61.611 63.200 0.032 0.000 0.928 13 S HN 0.279 nan 8.310 nan 0.000 0.433 14 G N 1.430 110.237 108.800 0.011 0.000 2.446 14 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 14 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 14 G C 1.376 176.271 174.900 -0.009 0.000 1.168 14 G CA 0.805 45.903 45.100 -0.004 0.000 0.771 14 G HN 0.425 nan 8.290 nan 0.000 0.551 15 L N -0.478 120.743 121.223 -0.003 0.000 2.083 15 L HA -0.005 4.335 4.340 0.000 0.000 0.209 15 L C 2.663 179.526 176.870 -0.010 0.000 1.083 15 L CA 0.286 55.123 54.840 -0.005 0.000 0.752 15 L CB -0.373 41.694 42.059 0.013 0.000 0.899 15 L HN 0.186 nan 8.230 nan 0.000 0.433 16 L N -0.286 120.935 121.223 -0.003 0.000 2.005 16 L HA -0.177 4.163 4.340 0.000 0.000 0.207 16 L C 2.307 179.147 176.870 -0.050 0.000 1.072 16 L CA 1.616 56.445 54.840 -0.019 0.000 0.744 16 L CB -0.726 41.335 42.059 0.004 0.000 0.895 16 L HN 0.130 nan 8.230 nan 0.000 0.433 17 L N -0.125 121.083 121.223 -0.024 0.000 2.042 17 L HA -0.074 4.266 4.340 0.000 0.000 0.210 17 L C 2.276 179.131 176.870 -0.025 0.000 1.076 17 L CA 2.165 56.992 54.840 -0.022 0.000 0.749 17 L CB -1.426 40.643 42.059 0.016 0.000 0.893 17 L HN 0.321 nan 8.230 nan 0.000 0.432 18 G N -1.526 107.264 108.800 -0.017 0.000 2.421 18 G HA2 -0.342 3.618 3.960 0.000 0.000 0.216 18 G HA3 -0.342 3.618 3.960 0.000 0.000 0.216 18 G C 1.508 176.405 174.900 -0.005 0.000 1.171 18 G CA 0.849 45.944 45.100 -0.008 0.000 0.775 18 G HN 0.462 nan 8.290 nan 0.000 0.543 19 Q N 0.069 119.848 119.800 -0.034 0.000 2.046 19 Q HA 0.103 4.443 4.340 0.000 0.000 0.200 19 Q C 2.602 178.574 176.000 -0.046 0.000 0.975 19 Q CA 0.970 56.755 55.803 -0.031 0.000 0.836 19 Q CB -0.449 28.264 28.738 -0.042 0.000 0.896 19 Q HN 0.500 nan 8.270 nan 0.000 0.428 20 L N -0.359 120.763 121.223 -0.169 0.000 1.989 20 L HA -0.235 4.105 4.340 0.000 0.000 0.211 20 L C 2.350 179.112 176.870 -0.181 0.000 1.071 20 L CA 1.218 55.824 54.840 -0.389 0.000 0.749 20 L CB -0.588 40.935 42.059 -0.893 0.000 0.890 20 L HN 0.295 nan 8.230 nan 0.000 0.431 21 L N -1.148 120.055 121.223 -0.033 0.000 2.083 21 L HA -0.277 4.063 4.340 0.000 0.000 0.209 21 L C 2.640 179.564 176.870 0.089 0.000 1.083 21 L CA 1.418 56.331 54.840 0.122 0.000 0.752 21 L CB -0.643 41.475 42.059 0.099 0.000 0.899 21 L HN 0.374 nan 8.230 nan 0.000 0.433 22 H N 0.398 119.459 119.070 -0.014 0.000 2.326 22 H HA -0.126 4.430 4.556 0.000 0.000 0.301 22 H C 2.206 177.531 175.328 -0.005 0.000 1.081 22 H CA 1.484 57.523 56.048 -0.015 0.000 1.334 22 H CB 0.263 30.014 29.762 -0.019 0.000 1.385 22 H HN -0.021 nan 8.280 nan 0.000 0.504 23 K N 0.078 120.547 120.400 0.115 0.000 2.211 23 K HA -0.053 4.267 4.320 0.000 0.000 0.204 23 K C 1.919 178.532 176.600 0.021 0.000 1.047 23 K CA 0.950 57.272 56.287 0.058 0.000 0.935 23 K CB -0.127 32.405 32.500 0.054 0.000 0.728 23 K HN 0.429 nan 8.250 nan 0.000 0.452 24 A N 0.017 122.867 122.820 0.049 0.000 2.238 24 A HA 0.271 4.591 4.320 0.000 0.000 0.210 24 A C 1.303 178.877 177.584 -0.015 0.000 1.179 24 A CA 0.888 52.964 52.037 0.065 0.000 0.827 24 A CB 0.057 19.170 19.000 0.187 0.000 0.856 24 A HN 0.355 nan 8.150 nan 0.000 0.488 25 G N -0.815 107.930 108.800 -0.091 0.000 2.131 25 G HA2 -0.178 3.782 3.960 0.000 0.000 0.223 25 G HA3 -0.178 3.782 3.960 0.000 0.000 0.223 25 G C -0.036 174.766 174.900 -0.164 0.000 0.990 25 G CA 0.121 45.134 45.100 -0.144 0.000 0.671 25 G HN 0.451 nan 8.290 nan 0.000 0.521 26 I N 2.340 122.814 120.570 -0.160 0.000 2.330 26 I HA 0.244 4.414 4.170 0.000 0.000 0.286 26 I C -0.245 175.783 176.117 -0.148 0.000 1.025 26 I CA -0.980 60.171 61.300 -0.249 0.000 1.197 26 I CB 0.754 38.575 38.000 -0.298 0.000 1.358 26 I HN 0.002 nan 8.210 nan 0.000 0.467 27 D N 6.052 126.373 120.400 -0.132 0.000 2.423 27 D HA 0.117 4.757 4.640 0.000 0.000 0.238 27 D C -0.362 175.937 176.300 -0.002 0.000 1.142 27 D CA 0.448 54.430 54.000 -0.031 0.000 0.884 27 D CB 0.774 41.563 40.800 -0.019 0.000 1.199 27 D HN 0.657 nan 8.370 nan 0.000 0.438 28 N N -1.750 116.979 118.700 0.048 0.000 2.504 28 N HA 0.476 5.216 4.740 0.000 0.000 0.268 28 N C -1.815 173.713 175.510 0.029 0.000 1.184 28 N CA -0.921 52.153 53.050 0.041 0.000 0.875 28 N CB 1.424 39.937 38.487 0.042 0.000 1.630 28 N HN 0.085 nan 8.380 nan 0.000 0.486 29 V N 1.592 121.512 119.914 0.011 0.000 2.540 29 V HA 0.494 4.614 4.120 0.000 0.000 0.302 29 V C -0.322 175.731 176.094 -0.068 0.000 1.035 29 V CA -0.651 61.634 62.300 -0.026 0.000 0.873 29 V CB 1.294 33.108 31.823 -0.014 0.000 0.992 29 V HN 0.684 nan 8.190 nan 0.000 0.428 30 I N 5.376 125.875 120.570 -0.119 0.000 2.392 30 I HA 0.405 4.575 4.170 0.000 0.000 0.295 30 I C -1.016 174.940 176.117 -0.268 0.000 0.985 30 I CA -0.668 60.532 61.300 -0.166 0.000 1.221 30 I CB 1.694 39.589 38.000 -0.174 0.000 1.366 30 I HN 0.298 nan 8.210 nan 0.000 0.467 31 L N 5.935 126.993 121.223 -0.275 0.000 2.305 31 L HA 0.444 4.784 4.340 0.000 0.000 0.284 31 L C -0.344 176.347 176.870 -0.297 0.000 1.013 31 L CA -0.400 54.222 54.840 -0.364 0.000 0.819 31 L CB 1.294 43.122 42.059 -0.385 0.000 1.227 31 L HN 0.470 nan 8.230 nan 0.000 0.417 32 E N 2.199 122.195 120.200 -0.340 0.000 2.224 32 E HA 0.367 4.717 4.350 0.000 0.000 0.265 32 E C 0.635 177.161 176.600 -0.123 0.000 0.878 32 E CA -0.502 55.757 56.400 -0.234 0.000 0.759 32 E CB 1.414 30.923 29.700 -0.320 0.000 1.164 32 E HN 0.428 nan 8.360 nan 0.000 0.414 33 R N 2.688 123.138 120.500 -0.084 0.000 2.096 33 R HA -0.067 4.273 4.340 0.000 0.000 0.235 33 R C 0.356 176.619 176.300 -0.061 0.000 1.127 33 R CA 1.275 57.335 56.100 -0.066 0.000 0.968 33 R CB 0.215 30.466 30.300 -0.081 0.000 0.861 33 R HN 0.553 nan 8.270 nan 0.000 0.440 34 Q N 0.064 119.823 119.800 -0.070 0.000 2.173 34 Q HA 0.160 4.501 4.340 0.000 0.000 0.186 34 Q C 0.078 176.144 176.000 0.111 0.000 1.018 34 Q CA 0.004 55.741 55.803 -0.110 0.000 1.064 34 Q CB 0.937 29.473 28.738 -0.335 0.000 1.130 34 Q HN 0.236 nan 8.270 nan 0.000 0.553 35 T N -3.192 111.407 114.554 0.075 0.000 2.912 35 T HA 0.325 4.675 4.350 0.000 0.000 0.280 35 T C -1.989 172.659 174.700 -0.086 0.000 0.989 35 T CA -1.780 60.325 62.100 0.008 0.000 0.995 35 T CB 0.912 69.779 68.868 -0.001 0.000 1.077 35 T HN 0.128 nan 8.240 nan 0.000 0.531 36 P HA -0.051 nan 4.420 nan 0.000 0.217 36 P C 1.109 178.341 177.300 -0.113 0.000 1.150 36 P CA 0.955 63.797 63.100 -0.431 0.000 0.832 36 P CB 0.035 31.373 31.700 -0.602 0.000 0.787 37 D N -1.764 118.589 120.400 -0.078 0.000 2.144 37 D HA -0.191 4.449 4.640 0.000 0.000 0.200 37 D C 1.878 178.196 176.300 0.029 0.000 0.978 37 D CA 1.124 55.109 54.000 -0.024 0.000 0.833 37 D CB -0.573 40.212 40.800 -0.025 0.000 0.961 37 D HN 0.196 nan 8.370 nan 0.000 0.470 38 Y N 2.288 122.566 120.300 -0.038 0.000 2.145 38 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 38 Y C 2.331 178.234 175.900 0.004 0.000 1.145 38 Y CA 0.946 59.041 58.100 -0.009 0.000 1.148 38 Y CB -0.448 38.016 38.460 0.007 0.000 0.981 38 Y HN -0.251 nan 8.280 nan 0.000 0.507 39 V N -0.274 119.824 119.914 0.306 0.000 2.343 39 V HA -0.284 3.836 4.120 0.000 0.000 0.247 39 V C 2.174 178.323 176.094 0.091 0.000 1.051 39 V CA 1.539 63.969 62.300 0.216 0.000 1.036 39 V CB -0.777 31.160 31.823 0.191 0.000 0.654 39 V HN 0.305 nan 8.190 nan 0.000 0.451 40 L N 1.021 122.269 121.223 0.041 0.000 2.551 40 L HA 0.085 4.425 4.340 0.000 0.000 0.228 40 L C 2.264 179.114 176.870 -0.034 0.000 1.153 40 L CA 1.679 56.518 54.840 -0.002 0.000 0.851 40 L CB -1.424 40.626 42.059 -0.016 0.000 0.959 40 L HN 0.346 nan 8.230 nan 0.000 0.451 41 G N -1.114 107.648 108.800 -0.064 0.000 2.623 41 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 41 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 41 G C 0.903 175.746 174.900 -0.094 0.000 1.138 41 G CA -0.354 44.681 45.100 -0.108 0.000 0.794 41 G HN 0.252 nan 8.290 nan 0.000 0.535 42 R N 0.759 121.223 120.500 -0.060 0.000 2.370 42 R HA 0.174 4.514 4.340 0.000 0.000 0.309 42 R C 0.826 177.116 176.300 -0.017 0.000 1.059 42 R CA -0.565 55.518 56.100 -0.027 0.000 0.981 42 R CB 0.956 31.269 30.300 0.023 0.000 0.972 42 R HN 0.042 nan 8.270 nan 0.000 0.437 43 I N 2.407 122.968 120.570 -0.015 0.000 2.141 43 I HA -0.157 4.013 4.170 0.000 0.000 0.236 43 I C 1.458 177.586 176.117 0.018 0.000 1.071 43 I CA 1.170 62.464 61.300 -0.011 0.000 1.345 43 I CB -0.668 37.321 38.000 -0.018 0.000 1.066 43 I HN 0.687 nan 8.210 nan 0.000 0.406 44 R N -0.127 120.404 120.500 0.051 0.000 3.878 44 R HA -0.224 4.117 4.340 0.000 0.000 0.446 44 R C 0.553 176.914 176.300 0.101 0.000 0.241 44 R CA 1.175 57.320 56.100 0.075 0.000 1.411 44 R CB -2.317 28.012 30.300 0.049 0.000 1.019 44 R HN 0.377 nan 8.270 nan 0.000 0.555 45 A N 0.106 122.971 122.820 0.075 0.000 2.448 45 A HA 0.476 4.796 4.320 0.000 0.000 0.239 45 A C 1.358 178.982 177.584 0.068 0.000 1.080 45 A CA 0.823 52.908 52.037 0.081 0.000 0.779 45 A CB 0.184 19.219 19.000 0.058 0.000 1.026 45 A HN 0.866 nan 8.150 nan 0.000 0.499 46 G N -0.781 108.069 108.800 0.082 0.000 3.040 46 G HA2 0.409 4.369 3.960 0.000 0.000 0.214 46 G HA3 0.409 4.369 3.960 0.000 0.000 0.214 46 G C -0.391 174.543 174.900 0.057 0.000 1.093 46 G CA 0.321 45.456 45.100 0.058 0.000 0.931 46 G HN 0.691 nan 8.290 nan 0.000 0.632 47 V N 2.735 122.689 119.914 0.067 0.000 2.357 47 V HA 0.541 4.661 4.120 0.000 0.000 0.284 47 V C -0.448 175.678 176.094 0.054 0.000 1.018 47 V CA -0.566 61.768 62.300 0.056 0.000 0.841 47 V CB 1.307 33.182 31.823 0.087 0.000 0.991 47 V HN 0.179 nan 8.190 nan 0.000 0.437 48 L N 4.156 125.418 121.223 0.064 0.000 2.329 48 L HA 0.621 4.961 4.340 0.000 0.000 0.279 48 L C 0.302 177.206 176.870 0.058 0.000 1.014 48 L CA -0.665 54.217 54.840 0.070 0.000 0.814 48 L CB 1.673 43.790 42.059 0.097 0.000 1.257 48 L HN 0.526 nan 8.230 nan 0.000 0.424 49 E N 1.053 121.285 120.200 0.053 0.000 2.392 49 E HA 0.027 4.377 4.350 0.000 0.000 0.256 49 E C 0.267 176.894 176.600 0.045 0.000 1.145 49 E CA -0.598 55.832 56.400 0.049 0.000 0.929 49 E CB 0.915 30.654 29.700 0.066 0.000 0.998 49 E HN 0.496 nan 8.360 nan 0.000 0.442 50 Q N 1.121 120.937 119.800 0.027 0.000 2.096 50 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 50 Q C 2.040 178.013 176.000 -0.045 0.000 0.982 50 Q CA 1.848 57.649 55.803 -0.003 0.000 0.850 50 Q CB -0.732 27.997 28.738 -0.015 0.000 0.901 50 Q HN 0.847 nan 8.270 nan 0.000 0.422 51 G N 0.597 109.353 108.800 -0.073 0.000 2.469 51 G HA2 -0.298 3.663 3.960 0.000 0.000 0.219 51 G HA3 -0.298 3.663 3.960 0.000 0.000 0.219 51 G C 1.493 176.345 174.900 -0.081 0.000 1.150 51 G CA 1.047 46.001 45.100 -0.243 0.000 0.763 51 G HN 0.375 nan 8.290 nan 0.000 0.561 52 M N 0.140 119.786 119.600 0.076 0.000 2.254 52 M HA 0.032 4.512 4.480 0.000 0.000 0.265 52 M C 2.462 178.792 176.300 0.050 0.000 1.066 52 M CA 0.803 56.166 55.300 0.105 0.000 1.123 52 M CB 0.040 32.712 32.600 0.119 0.000 1.388 52 M HN 0.099 nan 8.290 nan 0.000 0.425 53 V N 0.822 120.751 119.914 0.024 0.000 2.295 53 V HA -0.295 3.825 4.120 0.000 0.000 0.246 53 V C 1.739 177.824 176.094 -0.015 0.000 1.049 53 V CA 2.047 64.352 62.300 0.007 0.000 1.024 53 V CB -0.827 30.995 31.823 -0.001 0.000 0.648 53 V HN 0.468 nan 8.190 nan 0.000 0.447 54 D N -0.324 120.053 120.400 -0.039 0.000 2.178 54 D HA -0.127 4.513 4.640 0.000 0.000 0.201 54 D C 1.938 178.217 176.300 -0.034 0.000 0.980 54 D CA 0.934 54.904 54.000 -0.051 0.000 0.842 54 D CB -0.061 40.684 40.800 -0.091 0.000 0.948 54 D HN 0.294 nan 8.370 nan 0.000 0.472 55 L N 0.385 121.596 121.223 -0.019 0.000 2.156 55 L HA -0.080 4.261 4.340 0.000 0.000 0.208 55 L C 1.991 178.859 176.870 -0.004 0.000 1.095 55 L CA 0.913 55.756 54.840 0.005 0.000 0.770 55 L CB -0.333 41.762 42.059 0.059 0.000 0.914 55 L HN -0.042 nan 8.230 nan 0.000 0.439 56 L N -0.726 120.501 121.223 0.007 0.000 2.109 56 L HA -0.106 4.234 4.340 0.000 0.000 0.207 56 L C 2.668 179.534 176.870 -0.007 0.000 1.086 56 L CA 1.413 56.258 54.840 0.008 0.000 0.760 56 L CB -0.951 41.125 42.059 0.028 0.000 0.910 56 L HN 0.270 nan 8.230 nan 0.000 0.437 57 R N -0.385 120.107 120.500 -0.014 0.000 2.081 57 R HA -0.195 4.145 4.340 0.000 0.000 0.235 57 R C 2.191 178.483 176.300 -0.014 0.000 1.131 57 R CA 1.586 57.676 56.100 -0.017 0.000 0.960 57 R CB -0.050 30.238 30.300 -0.020 0.000 0.856 57 R HN 0.428 nan 8.270 nan 0.000 0.436 58 E N -0.437 119.753 120.200 -0.016 0.000 2.150 58 E HA -0.127 4.223 4.350 0.000 0.000 0.193 58 E C 1.301 177.881 176.600 -0.034 0.000 0.985 58 E CA 0.996 57.387 56.400 -0.014 0.000 0.814 58 E CB 0.025 29.721 29.700 -0.006 0.000 0.752 58 E HN 0.438 nan 8.360 nan 0.000 0.466 59 A N -0.013 122.778 122.820 -0.048 0.000 2.238 59 A HA 0.217 4.537 4.320 0.000 0.000 0.208 59 A C 1.624 179.196 177.584 -0.020 0.000 1.177 59 A CA 0.818 52.822 52.037 -0.055 0.000 0.804 59 A CB -0.414 18.549 19.000 -0.063 0.000 0.823 59 A HN 0.410 nan 8.150 nan 0.000 0.482 60 G N -1.420 107.374 108.800 -0.012 0.000 2.198 60 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 60 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 60 G C 0.239 175.140 174.900 0.001 0.000 1.025 60 G CA 0.368 45.467 45.100 -0.002 0.000 0.769 60 G HN 0.925 nan 8.290 nan 0.000 0.507 61 V N 1.178 121.092 119.914 0.001 0.000 2.737 61 V HA 0.323 4.443 4.120 0.000 0.000 0.320 61 V C 0.669 176.770 176.094 0.013 0.000 1.174 61 V CA 0.341 62.650 62.300 0.014 0.000 1.355 61 V CB 0.654 32.490 31.823 0.022 0.000 1.558 61 V HN 0.541 nan 8.190 nan 0.000 0.618 62 D N -0.395 119.999 120.400 -0.010 0.000 2.520 62 D HA 0.022 4.662 4.640 0.000 0.000 0.223 62 D C 1.560 177.821 176.300 -0.065 0.000 1.186 62 D CA -0.408 53.566 54.000 -0.044 0.000 0.821 62 D CB 0.290 41.063 40.800 -0.046 0.000 1.072 62 D HN 0.282 nan 8.370 nan 0.000 0.518 63 R N 1.386 121.866 120.500 -0.033 0.000 2.082 63 R HA -0.055 4.286 4.340 0.000 0.000 0.234 63 R C 2.107 178.378 176.300 -0.050 0.000 1.136 63 R CA 1.358 57.438 56.100 -0.032 0.000 0.935 63 R CB 0.079 30.374 30.300 -0.008 0.000 0.842 63 R HN 0.017 nan 8.270 nan 0.000 0.430 64 R N 0.067 120.552 120.500 -0.026 0.000 2.115 64 R HA -0.139 4.201 4.340 0.000 0.000 0.230 64 R C 2.348 178.533 176.300 -0.191 0.000 1.111 64 R CA 1.536 57.628 56.100 -0.014 0.000 0.976 64 R CB -0.390 29.972 30.300 0.103 0.000 0.870 64 R HN 0.421 nan 8.270 nan 0.000 0.445 65 M N 0.567 119.914 119.600 -0.422 0.000 2.086 65 M HA -0.119 4.361 4.480 0.000 0.000 0.261 65 M C 2.217 178.221 176.300 -0.494 0.000 1.067 65 M CA 1.926 56.624 55.300 -1.003 0.000 1.116 65 M CB -0.141 31.965 32.600 -0.824 0.000 1.348 65 M HN 0.165 nan 8.290 nan 0.000 0.407 66 A N 0.492 123.159 122.820 -0.256 0.000 1.972 66 A HA -0.207 4.114 4.320 0.000 0.000 0.219 66 A C 2.203 179.722 177.584 -0.109 0.000 1.169 66 A CA 1.857 53.807 52.037 -0.145 0.000 0.635 66 A CB -0.763 18.184 19.000 -0.090 0.000 0.810 66 A HN 0.642 nan 8.150 nan 0.000 0.446 67 R N -0.445 119.994 120.500 -0.101 0.000 2.061 67 R HA -0.119 4.221 4.340 0.000 0.000 0.230 67 R C 0.947 177.230 176.300 -0.028 0.000 1.140 67 R CA 1.837 57.908 56.100 -0.048 0.000 0.940 67 R CB -0.171 30.116 30.300 -0.023 0.000 0.839 67 R HN 0.468 nan 8.270 nan 0.000 0.429 68 D N -0.683 119.700 120.400 -0.028 0.000 2.366 68 D HA 0.067 4.707 4.640 0.000 0.000 0.205 68 D C 0.584 176.937 176.300 0.087 0.000 1.022 68 D CA 0.409 54.444 54.000 0.058 0.000 0.868 68 D CB 0.015 40.913 40.800 0.163 0.000 0.953 68 D HN 0.296 nan 8.370 nan 0.000 0.514 69 G N 0.930 109.696 108.800 -0.057 0.000 2.491 69 G HA2 0.343 4.303 3.960 0.000 0.000 0.242 69 G HA3 0.343 4.303 3.960 0.000 0.000 0.242 69 G C -0.394 174.550 174.900 0.074 0.000 1.266 69 G CA -0.228 44.886 45.100 0.024 0.000 0.844 69 G HN -0.055 nan 8.290 nan 0.000 0.571 70 L N 1.636 122.948 121.223 0.149 0.000 2.307 70 L HA 0.342 4.682 4.340 0.000 0.000 0.284 70 L C 0.252 177.273 176.870 0.252 0.000 1.023 70 L CA -1.066 53.889 54.840 0.193 0.000 0.810 70 L CB 1.652 43.881 42.059 0.283 0.000 1.231 70 L HN 0.214 nan 8.230 nan 0.000 0.423 71 V N 3.680 123.710 119.914 0.195 0.000 2.408 71 V HA 0.246 4.366 4.120 0.000 0.000 0.267 71 V C 0.239 176.494 176.094 0.269 0.000 1.047 71 V CA -0.509 61.906 62.300 0.192 0.000 0.937 71 V CB 0.104 31.984 31.823 0.096 0.000 0.999 71 V HN 0.581 nan 8.190 nan 0.000 0.472 72 H N 3.963 123.088 119.070 0.093 0.000 2.489 72 H HA 0.308 4.864 4.556 0.000 0.000 0.322 72 H C 0.286 175.673 175.328 0.098 0.000 1.091 72 H CA -0.452 55.658 56.048 0.103 0.000 1.291 72 H CB 2.086 31.930 29.762 0.136 0.000 1.436 72 H HN 0.679 nan 8.280 nan 0.000 0.480 73 E N 2.116 122.404 120.200 0.147 0.000 2.472 73 E HA 0.158 4.508 4.350 0.000 0.000 0.196 73 E C 0.634 177.295 176.600 0.101 0.000 1.033 73 E CA -0.249 56.214 56.400 0.105 0.000 0.886 73 E CB 1.000 30.733 29.700 0.056 0.000 0.944 73 E HN 0.754 nan 8.360 nan 0.000 0.492 74 G N 0.261 109.131 108.800 0.117 0.000 2.608 74 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 74 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 74 G C -1.171 173.792 174.900 0.104 0.000 1.425 74 G CA -0.527 44.626 45.100 0.087 0.000 0.787 74 G HN 0.013 nan 8.290 nan 0.000 0.484 75 V N -2.320 117.625 119.914 0.051 0.000 3.160 75 V HA 0.915 5.035 4.120 0.000 0.000 0.310 75 V C -0.756 175.387 176.094 0.082 0.000 1.181 75 V CA -1.119 61.225 62.300 0.073 0.000 1.047 75 V CB 1.867 33.674 31.823 -0.027 0.000 1.068 75 V HN 1.016 nan 8.190 nan 0.000 0.441 76 E N 0.472 120.751 120.200 0.131 0.000 2.272 76 E HA 0.703 5.053 4.350 0.000 0.000 0.269 76 E C -1.790 174.920 176.600 0.182 0.000 0.877 76 E CA -0.760 55.714 56.400 0.122 0.000 0.755 76 E CB 2.256 32.010 29.700 0.089 0.000 1.192 76 E HN 0.761 nan 8.360 nan 0.000 0.422 77 I N 3.169 123.841 120.570 0.171 0.000 2.389 77 I HA 0.526 4.696 4.170 0.000 0.000 0.288 77 I C -0.526 175.725 176.117 0.223 0.000 0.999 77 I CA -0.836 60.588 61.300 0.207 0.000 1.129 77 I CB 1.739 39.836 38.000 0.162 0.000 1.288 77 I HN 0.555 nan 8.210 nan 0.000 0.444 78 A N 7.476 130.414 122.820 0.196 0.000 2.318 78 A HA 0.883 5.203 4.320 0.000 0.000 0.324 78 A C -0.955 176.778 177.584 0.249 0.000 1.170 78 A CA -0.322 51.809 52.037 0.158 0.000 0.810 78 A CB 0.715 19.754 19.000 0.065 0.000 1.198 78 A HN 0.639 nan 8.150 nan 0.000 0.484 79 F N -0.258 119.700 119.950 0.015 0.000 2.650 79 F HA 0.620 5.147 4.527 0.000 0.000 0.310 79 F C 0.309 176.106 175.800 -0.004 0.000 1.112 79 F CA -0.416 57.585 58.000 0.001 0.000 0.986 79 F CB 1.200 40.200 39.000 -0.000 0.000 1.285 79 F HN 1.715 nan 8.300 nan 0.000 0.440 80 A N 2.126 124.889 122.820 -0.094 0.000 2.704 80 A HA 0.227 4.547 4.320 0.000 0.000 0.299 80 A C 1.974 179.418 177.584 -0.232 0.000 1.507 80 A CA 1.910 53.842 52.037 -0.176 0.000 0.776 80 A CB -2.183 16.722 19.000 -0.160 0.000 1.027 80 A HN 3.117 nan 8.150 nan 0.000 0.475 81 G N -2.427 106.277 108.800 -0.160 0.000 2.417 81 G HA2 -0.298 3.662 3.960 0.000 0.000 0.233 81 G HA3 -0.298 3.662 3.960 0.000 0.000 0.233 81 G C 0.266 175.069 174.900 -0.162 0.000 1.103 81 G CA 0.991 46.014 45.100 -0.129 0.000 0.647 81 G HN 1.444 nan 8.290 nan 0.000 0.512 82 Q N 0.408 120.032 119.800 -0.294 0.000 2.417 82 Q HA 0.679 5.019 4.340 0.000 0.000 0.241 82 Q C 0.457 176.359 176.000 -0.163 0.000 1.008 82 Q CA 0.342 55.983 55.803 -0.270 0.000 0.901 82 Q CB 0.535 29.005 28.738 -0.448 0.000 1.259 82 Q HN 0.488 nan 8.270 nan 0.000 0.489 83 R N 1.204 121.662 120.500 -0.070 0.000 2.507 83 R HA 0.400 4.740 4.340 0.000 0.000 0.298 83 R C -1.098 175.224 176.300 0.036 0.000 1.087 83 R CA -0.798 55.306 56.100 0.005 0.000 0.917 83 R CB 1.361 31.663 30.300 0.003 0.000 1.173 83 R HN 0.260 nan 8.270 nan 0.000 0.472 84 R N 1.618 122.175 120.500 0.094 0.000 2.393 84 R HA 0.337 4.677 4.340 0.000 0.000 0.310 84 R C -0.632 175.725 176.300 0.096 0.000 0.968 84 R CA -0.622 55.543 56.100 0.107 0.000 0.867 84 R CB 1.032 31.442 30.300 0.182 0.000 1.124 84 R HN 0.384 nan 8.270 nan 0.000 0.450 85 R N 4.050 124.592 120.500 0.071 0.000 2.346 85 R HA 0.438 4.778 4.340 0.000 0.000 0.311 85 R C -0.677 175.657 176.300 0.056 0.000 0.983 85 R CA -0.468 55.668 56.100 0.061 0.000 0.880 85 R CB 0.797 31.125 30.300 0.047 0.000 1.100 85 R HN 0.591 nan 8.270 nan 0.000 0.453 86 I N 3.634 124.234 120.570 0.050 0.000 2.328 86 I HA 0.095 4.266 4.170 0.000 0.000 0.287 86 I C -0.268 175.871 176.117 0.037 0.000 1.012 86 I CA -0.520 60.805 61.300 0.042 0.000 1.195 86 I CB 1.511 39.529 38.000 0.030 0.000 1.350 86 I HN 0.498 nan 8.210 nan 0.000 0.464 87 D N 7.434 127.856 120.400 0.038 0.000 2.416 87 D HA 0.118 4.758 4.640 0.000 0.000 0.240 87 D C 1.101 177.428 176.300 0.045 0.000 1.250 87 D CA 0.089 54.112 54.000 0.039 0.000 0.967 87 D CB 0.868 41.687 40.800 0.031 0.000 1.059 87 D HN 0.488 nan 8.370 nan 0.000 0.512 88 L N 3.294 124.551 121.223 0.058 0.000 2.042 88 L HA -0.180 4.160 4.340 0.000 0.000 0.210 88 L C 2.559 179.469 176.870 0.066 0.000 1.076 88 L CA 1.079 55.964 54.840 0.076 0.000 0.749 88 L CB -0.274 41.857 42.059 0.120 0.000 0.893 88 L HN 0.354 nan 8.230 nan 0.000 0.432 89 K N -0.130 120.306 120.400 0.061 0.000 2.026 89 K HA -0.202 4.118 4.320 0.000 0.000 0.208 89 K C 2.464 179.085 176.600 0.035 0.000 1.048 89 K CA 1.224 57.540 56.287 0.048 0.000 0.929 89 K CB -0.018 32.509 32.500 0.044 0.000 0.713 89 K HN 0.110 nan 8.250 nan 0.000 0.439 90 R N 0.466 120.985 120.500 0.031 0.000 2.070 90 R HA -0.087 4.254 4.340 0.000 0.000 0.233 90 R C 2.131 178.443 176.300 0.021 0.000 1.137 90 R CA 1.067 57.181 56.100 0.023 0.000 0.945 90 R CB -0.351 29.961 30.300 0.020 0.000 0.845 90 R HN 0.223 nan 8.270 nan 0.000 0.430 91 L N 0.998 122.236 121.223 0.024 0.000 2.465 91 L HA -0.053 4.288 4.340 0.000 0.000 0.224 91 L C 2.026 178.908 176.870 0.020 0.000 1.145 91 L CA 1.460 56.313 54.840 0.021 0.000 0.834 91 L CB -0.859 41.214 42.059 0.024 0.000 0.944 91 L HN 0.251 nan 8.230 nan 0.000 0.451 92 S N -1.924 113.792 115.700 0.026 0.000 2.539 92 S HA 0.283 4.753 4.470 0.000 0.000 0.221 92 S C 1.317 175.927 174.600 0.017 0.000 0.987 92 S CA 0.316 58.529 58.200 0.022 0.000 0.929 92 S CB 0.522 63.742 63.200 0.034 0.000 0.832 92 S HN 0.439 nan 8.310 nan 0.000 0.492 93 G N 0.439 109.249 108.800 0.016 0.000 2.171 93 G HA2 0.207 4.167 3.960 0.000 0.000 0.238 93 G HA3 0.207 4.167 3.960 0.000 0.000 0.238 93 G C 0.968 175.876 174.900 0.014 0.000 1.039 93 G CA 0.161 45.269 45.100 0.012 0.000 0.759 93 G HN 1.838 nan 8.290 nan 0.000 0.501 94 G N -1.575 107.237 108.800 0.020 0.000 2.176 94 G HA2 -0.188 3.772 3.960 0.000 0.000 0.232 94 G HA3 -0.188 3.772 3.960 0.000 0.000 0.232 94 G C 0.330 175.245 174.900 0.026 0.000 0.986 94 G CA 0.841 45.954 45.100 0.021 0.000 0.643 94 G HN 1.015 nan 8.290 nan 0.000 0.522 95 K N 0.848 121.267 120.400 0.031 0.000 2.118 95 K HA 0.669 4.989 4.320 0.000 0.000 0.264 95 K C 0.610 177.247 176.600 0.062 0.000 1.000 95 K CA 0.253 56.563 56.287 0.038 0.000 0.929 95 K CB 1.284 33.803 32.500 0.032 0.000 1.021 95 K HN 0.386 nan 8.250 nan 0.000 0.463 96 T N -2.844 111.753 114.554 0.072 0.000 2.804 96 T HA 0.612 4.962 4.350 0.000 0.000 0.290 96 T C -0.449 174.322 174.700 0.119 0.000 1.099 96 T CA -0.963 61.200 62.100 0.106 0.000 1.011 96 T CB 1.092 70.017 68.868 0.096 0.000 1.291 96 T HN 0.387 nan 8.240 nan 0.000 0.523 97 V N -1.854 118.157 119.914 0.160 0.000 2.919 97 V HA 0.917 5.037 4.120 0.000 0.000 0.316 97 V C -0.614 175.554 176.094 0.123 0.000 1.077 97 V CA -0.691 61.694 62.300 0.141 0.000 0.977 97 V CB 1.636 33.571 31.823 0.186 0.000 1.039 97 V HN 1.108 nan 8.190 nan 0.000 0.441 98 T N 2.115 116.720 114.554 0.084 0.000 2.824 98 T HA 0.571 4.922 4.350 0.000 0.000 0.282 98 T C -0.580 174.153 174.700 0.055 0.000 0.993 98 T CA -0.303 61.845 62.100 0.080 0.000 0.967 98 T CB 1.517 70.426 68.868 0.067 0.000 0.960 98 T HN 0.704 nan 8.240 nan 0.000 0.441 99 V N 5.004 124.935 119.914 0.029 0.000 2.348 99 V HA 0.438 4.559 4.120 0.000 0.000 0.270 99 V C -1.105 175.100 176.094 0.185 0.000 1.037 99 V CA -0.435 61.875 62.300 0.017 0.000 0.872 99 V CB 0.044 31.783 31.823 -0.140 0.000 1.002 99 V HN 0.804 nan 8.190 nan 0.000 0.464 100 Y N 3.747 124.054 120.300 0.013 0.000 2.358 100 Y HA 0.615 5.165 4.550 0.000 0.000 0.324 100 Y C 0.442 176.357 175.900 0.025 0.000 1.123 100 Y CA -0.965 57.150 58.100 0.024 0.000 1.067 100 Y CB 1.571 40.047 38.460 0.027 0.000 1.230 100 Y HN 0.677 nan 8.280 nan 0.000 0.429 101 G N 4.088 112.726 108.800 -0.271 0.000 2.432 101 G HA2 0.053 4.013 3.960 0.000 0.000 0.239 101 G HA3 0.053 4.013 3.960 0.000 0.000 0.239 101 G C 0.614 175.375 174.900 -0.233 0.000 1.291 101 G CA 0.078 45.053 45.100 -0.207 0.000 0.863 101 G HN 0.915 nan 8.290 nan 0.000 0.560 102 Q N 0.996 120.740 119.800 -0.094 0.000 2.135 102 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 102 Q C 2.342 178.297 176.000 -0.075 0.000 0.981 102 Q CA 2.106 57.877 55.803 -0.053 0.000 0.856 102 Q CB -0.231 28.506 28.738 -0.002 0.000 0.902 102 Q HN 0.640 nan 8.270 nan 0.000 0.425 103 T N 0.640 115.142 114.554 -0.087 0.000 2.720 103 T HA -0.162 4.188 4.350 0.000 0.000 0.268 103 T C 1.340 175.972 174.700 -0.113 0.000 1.037 103 T CA 1.674 63.728 62.100 -0.076 0.000 1.144 103 T CB -0.167 68.656 68.868 -0.074 0.000 0.864 103 T HN 0.394 nan 8.240 nan 0.000 0.444 104 E N 0.490 120.555 120.200 -0.226 0.000 2.107 104 E HA -0.017 4.333 4.350 0.000 0.000 0.191 104 E C 2.329 178.808 176.600 -0.202 0.000 0.982 104 E CA 0.401 56.622 56.400 -0.299 0.000 0.809 104 E CB -0.413 28.901 29.700 -0.643 0.000 0.756 104 E HN 0.223 nan 8.360 nan 0.000 0.459 105 V N 0.719 120.519 119.914 -0.189 0.000 2.343 105 V HA -0.266 3.854 4.120 0.000 0.000 0.247 105 V C 2.094 178.205 176.094 0.030 0.000 1.051 105 V CA 2.177 64.489 62.300 0.021 0.000 1.036 105 V CB -0.731 31.124 31.823 0.052 0.000 0.654 105 V HN 0.347 nan 8.190 nan 0.000 0.451 106 T N -0.373 114.181 114.554 0.001 0.000 2.788 106 T HA -0.218 4.133 4.350 0.000 0.000 0.268 106 T C 2.023 176.738 174.700 0.024 0.000 1.044 106 T CA 1.697 63.810 62.100 0.021 0.000 1.139 106 T CB -0.242 68.638 68.868 0.020 0.000 0.867 106 T HN 0.425 nan 8.240 nan 0.000 0.454 107 R N 1.047 121.551 120.500 0.007 0.000 2.062 107 R HA -0.134 4.207 4.340 0.000 0.000 0.231 107 R C 1.831 178.150 176.300 0.031 0.000 1.136 107 R CA 1.868 57.976 56.100 0.012 0.000 0.948 107 R CB -0.332 29.965 30.300 -0.005 0.000 0.845 107 R HN 0.235 nan 8.270 nan 0.000 0.430 108 D N 0.839 121.270 120.400 0.051 0.000 2.104 108 D HA -0.182 4.458 4.640 0.000 0.000 0.194 108 D C 2.053 178.382 176.300 0.048 0.000 0.994 108 D CA 1.236 55.278 54.000 0.070 0.000 0.830 108 D CB -0.244 40.630 40.800 0.125 0.000 0.959 108 D HN 0.272 nan 8.370 nan 0.000 0.452 109 L N -0.205 121.045 121.223 0.045 0.000 2.027 109 L HA -0.129 4.211 4.340 0.000 0.000 0.206 109 L C 2.616 179.500 176.870 0.023 0.000 1.074 109 L CA 0.858 55.715 54.840 0.029 0.000 0.745 109 L CB -0.274 41.803 42.059 0.029 0.000 0.898 109 L HN 0.011 nan 8.230 nan 0.000 0.433 110 M N -0.811 118.810 119.600 0.035 0.000 2.108 110 M HA -0.235 4.245 4.480 0.000 0.000 0.261 110 M C 2.196 178.513 176.300 0.027 0.000 1.066 110 M CA 1.739 57.066 55.300 0.045 0.000 1.107 110 M CB -0.330 32.305 32.600 0.059 0.000 1.356 110 M HN 0.195 nan 8.290 nan 0.000 0.406 111 E N 0.089 120.301 120.200 0.021 0.000 2.051 111 E HA -0.191 4.159 4.350 0.000 0.000 0.192 111 E C 2.099 178.702 176.600 0.005 0.000 0.991 111 E CA 1.325 57.733 56.400 0.014 0.000 0.799 111 E CB -0.183 29.528 29.700 0.018 0.000 0.748 111 E HN 0.532 nan 8.360 nan 0.000 0.449 112 A N 1.485 124.307 122.820 0.003 0.000 1.908 112 A HA -0.220 4.100 4.320 0.000 0.000 0.218 112 A C 2.102 179.662 177.584 -0.041 0.000 1.181 112 A CA 1.573 53.604 52.037 -0.010 0.000 0.627 112 A CB -0.461 18.536 19.000 -0.005 0.000 0.818 112 A HN 0.080 nan 8.150 nan 0.000 0.445 113 R N -0.276 120.196 120.500 -0.047 0.000 2.092 113 R HA -0.154 4.186 4.340 0.000 0.000 0.231 113 R C 2.177 178.429 176.300 -0.081 0.000 1.119 113 R CA 1.652 57.696 56.100 -0.093 0.000 0.970 113 R CB -0.210 30.051 30.300 -0.064 0.000 0.864 113 R HN 0.748 nan 8.270 nan 0.000 0.440 114 E N 0.166 120.348 120.200 -0.030 0.000 2.017 114 E HA -0.180 4.171 4.350 0.000 0.000 0.193 114 E C 1.781 178.368 176.600 -0.023 0.000 0.997 114 E CA 1.491 57.883 56.400 -0.014 0.000 0.804 114 E CB -0.254 29.449 29.700 0.006 0.000 0.757 114 E HN 0.377 nan 8.360 nan 0.000 0.448 115 A N 0.155 122.964 122.820 -0.019 0.000 2.032 115 A HA -0.208 4.113 4.320 0.000 0.000 0.221 115 A C 2.316 179.892 177.584 -0.014 0.000 1.165 115 A CA 1.540 53.571 52.037 -0.010 0.000 0.645 115 A CB -0.848 18.150 19.000 -0.003 0.000 0.807 115 A HN 0.557 nan 8.150 nan 0.000 0.453 116 C N -1.705 117.565 119.300 -0.050 0.000 2.696 116 C HA 0.431 4.891 4.460 0.000 0.000 0.264 116 C C 1.968 176.925 174.990 -0.054 0.000 1.288 116 C CA 0.308 59.295 59.018 -0.050 0.000 1.717 116 C CB -1.124 26.539 27.740 -0.129 0.000 1.893 116 C HN 1.097 nan 8.230 nan 0.000 0.577 117 G N 0.898 109.659 108.800 -0.065 0.000 2.160 117 G HA2 -0.088 3.872 3.960 0.000 0.000 0.251 117 G HA3 -0.088 3.872 3.960 0.000 0.000 0.251 117 G C 0.155 175.026 174.900 -0.048 0.000 1.008 117 G CA 0.341 45.424 45.100 -0.029 0.000 0.724 117 G HN 0.901 nan 8.290 nan 0.000 0.514 118 A N -0.295 122.420 122.820 -0.174 0.000 2.366 118 A HA 0.700 5.021 4.320 0.000 0.000 0.249 118 A C 0.889 178.438 177.584 -0.058 0.000 1.084 118 A CA 0.922 52.869 52.037 -0.151 0.000 0.794 118 A CB 0.367 19.166 19.000 -0.336 0.000 1.034 118 A HN 0.847 nan 8.150 nan 0.000 0.491 119 T N 2.038 116.579 114.554 -0.021 0.000 2.832 119 T HA 0.495 4.845 4.350 0.000 0.000 0.296 119 T C -0.163 174.500 174.700 -0.061 0.000 0.968 119 T CA 0.348 62.435 62.100 -0.020 0.000 1.107 119 T CB 0.420 69.287 68.868 -0.002 0.000 0.916 119 T HN 0.604 nan 8.240 nan 0.000 0.517 120 T N 2.749 117.260 114.554 -0.071 0.000 2.949 120 T HA 0.381 4.731 4.350 0.000 0.000 0.300 120 T C -0.423 174.159 174.700 -0.197 0.000 0.988 120 T CA -0.584 61.411 62.100 -0.176 0.000 0.993 120 T CB 1.192 69.959 68.868 -0.170 0.000 0.984 120 T HN 0.335 nan 8.240 nan 0.000 0.442 121 V N 4.618 124.355 119.914 -0.294 0.000 2.333 121 V HA 0.382 4.502 4.120 0.000 0.000 0.274 121 V C -0.648 175.260 176.094 -0.309 0.000 1.028 121 V CA -0.762 61.404 62.300 -0.223 0.000 0.851 121 V CB -0.240 31.419 31.823 -0.274 0.000 1.000 121 V HN 0.771 nan 8.190 nan 0.000 0.456 122 Y N 2.330 122.599 120.300 -0.052 0.000 2.334 122 Y HA 0.273 4.823 4.550 0.000 0.000 0.325 122 Y C 1.335 177.218 175.900 -0.030 0.000 1.308 122 Y CA -0.243 57.831 58.100 -0.044 0.000 1.389 122 Y CB 0.541 38.989 38.460 -0.021 0.000 1.328 122 Y HN 0.628 nan 8.280 nan 0.000 0.532 123 Q N -0.861 119.031 119.800 0.153 0.000 2.461 123 Q HA -0.241 4.099 4.340 0.000 0.000 0.273 123 Q C -0.488 175.548 176.000 0.060 0.000 1.163 123 Q CA 0.361 56.212 55.803 0.081 0.000 0.929 123 Q CB -1.464 27.327 28.738 0.088 0.000 1.334 123 Q HN 0.626 nan 8.270 nan 0.000 0.499 124 A N 0.373 123.195 122.820 0.003 0.000 2.457 124 A HA 0.575 4.895 4.320 0.000 0.000 0.298 124 A C 0.575 178.191 177.584 0.054 0.000 1.288 124 A CA 0.580 52.623 52.037 0.009 0.000 0.956 124 A CB 0.202 19.051 19.000 -0.251 0.000 1.135 124 A HN 0.469 nan 8.150 nan 0.000 0.535 125 A N 3.028 125.919 122.820 0.119 0.000 2.302 125 A HA 0.604 4.924 4.320 0.000 0.000 0.285 125 A C 0.595 178.242 177.584 0.104 0.000 1.105 125 A CA -0.450 51.636 52.037 0.082 0.000 0.816 125 A CB 0.065 19.104 19.000 0.064 0.000 1.067 125 A HN 0.997 nan 8.150 nan 0.000 0.489 126 E N -0.397 119.839 120.200 0.060 0.000 2.228 126 E HA -0.144 4.206 4.350 0.000 0.000 0.213 126 E C -0.335 176.317 176.600 0.087 0.000 1.282 126 E CA 0.738 57.172 56.400 0.057 0.000 0.707 126 E CB -2.322 27.410 29.700 0.054 0.000 1.150 126 E HN 0.428 nan 8.360 nan 0.000 0.362 127 V N 1.648 121.609 119.914 0.078 0.000 2.540 127 V HA -0.017 4.103 4.120 0.000 0.000 0.297 127 V C 1.048 177.165 176.094 0.038 0.000 1.024 127 V CA 0.688 63.045 62.300 0.095 0.000 1.105 127 V CB 0.556 32.400 31.823 0.035 0.000 0.938 127 V HN 0.168 nan 8.190 nan 0.000 0.482 128 R N 4.321 124.850 120.500 0.049 0.000 2.750 128 R HA 0.615 4.956 4.340 0.000 0.000 0.281 128 R C -1.381 174.769 176.300 -0.250 0.000 0.972 128 R CA -1.006 55.026 56.100 -0.115 0.000 0.912 128 R CB 1.900 32.132 30.300 -0.113 0.000 1.187 128 R HN 0.384 nan 8.270 nan 0.000 0.464 129 L N 3.287 124.254 121.223 -0.428 0.000 2.317 129 L HA 0.463 4.803 4.340 0.000 0.000 0.281 129 L C 0.010 176.450 176.870 -0.716 0.000 1.024 129 L CA -0.228 54.382 54.840 -0.384 0.000 0.810 129 L CB 1.012 42.959 42.059 -0.187 0.000 1.240 129 L HN 0.449 nan 8.230 nan 0.000 0.427 130 H N 2.100 120.932 119.070 -0.397 0.000 2.768 130 H HA 0.306 4.862 4.556 0.000 0.000 0.371 130 H C -0.847 174.233 175.328 -0.414 0.000 1.151 130 H CA -0.822 54.887 56.048 -0.565 0.000 1.165 130 H CB 1.959 30.935 29.762 -1.309 0.000 1.722 130 H HN 0.505 nan 8.280 nan 0.000 0.543 131 D N 1.712 122.052 120.400 -0.100 0.000 2.737 131 D HA -0.170 4.470 4.640 0.000 0.000 0.238 131 D C 1.231 177.511 176.300 -0.033 0.000 1.157 131 D CA 0.399 54.391 54.000 -0.013 0.000 0.694 131 D CB -1.084 39.769 40.800 0.089 0.000 1.021 131 D HN 0.525 nan 8.370 nan 0.000 0.420 132 L N -0.511 120.678 121.223 -0.057 0.000 2.191 132 L HA -0.194 4.146 4.340 0.000 0.000 0.212 132 L C 2.267 179.038 176.870 -0.166 0.000 1.103 132 L CA 1.334 56.116 54.840 -0.096 0.000 0.769 132 L CB -0.167 41.856 42.059 -0.059 0.000 0.908 132 L HN 0.228 nan 8.230 nan 0.000 0.438 133 Q N -0.728 118.985 119.800 -0.145 0.000 2.356 133 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 133 Q C 1.188 177.145 176.000 -0.072 0.000 0.901 133 Q CA -0.025 55.689 55.803 -0.149 0.000 0.938 133 Q CB 0.533 29.188 28.738 -0.138 0.000 1.081 133 Q HN 0.461 nan 8.270 nan 0.000 0.517 134 G N 0.583 109.360 108.800 -0.039 0.000 2.570 134 G HA2 -0.013 3.947 3.960 0.000 0.000 0.276 134 G HA3 -0.013 3.947 3.960 0.000 0.000 0.276 134 G C 0.085 174.970 174.900 -0.025 0.000 1.346 134 G CA -0.252 44.841 45.100 -0.012 0.000 1.034 134 G HN 0.117 nan 8.290 nan 0.000 0.512 135 E N -0.748 119.441 120.200 -0.017 0.000 2.452 135 E HA 0.081 4.431 4.350 0.000 0.000 0.197 135 E C 0.897 177.472 176.600 -0.041 0.000 1.022 135 E CA 0.072 56.448 56.400 -0.040 0.000 0.890 135 E CB 0.396 30.076 29.700 -0.032 0.000 0.918 135 E HN 0.387 nan 8.360 nan 0.000 0.496 136 R N 0.960 121.462 120.500 0.003 0.000 2.585 136 R HA 0.328 4.668 4.340 0.000 0.000 0.278 136 R C -2.934 173.439 176.300 0.122 0.000 1.663 136 R CA -1.775 54.346 56.100 0.036 0.000 1.592 136 R CB -0.050 30.269 30.300 0.032 0.000 1.200 136 R HN -0.103 nan 8.270 nan 0.000 0.611 137 P HA 0.198 nan 4.420 nan 0.000 0.274 137 P C -1.042 176.403 177.300 0.242 0.000 1.246 137 P CA -0.042 63.127 63.100 0.116 0.000 0.795 137 P CB 0.516 32.236 31.700 0.034 0.000 1.006 138 Y N -2.098 118.265 120.300 0.104 0.000 2.609 138 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 138 Y C -1.680 174.362 175.900 0.237 0.000 1.129 138 Y CA -1.446 56.730 58.100 0.126 0.000 1.040 138 Y CB 0.645 39.144 38.460 0.064 0.000 1.310 138 Y HN 0.088 nan 8.280 nan 0.000 0.460 139 V N 2.160 122.298 119.914 0.373 0.000 2.555 139 V HA 0.707 4.827 4.120 0.000 0.000 0.302 139 V C -0.383 175.976 176.094 0.442 0.000 1.038 139 V CA -0.299 62.203 62.300 0.335 0.000 0.887 139 V CB 1.928 33.896 31.823 0.242 0.000 0.991 139 V HN 1.010 nan 8.190 nan 0.000 0.434 140 T N 1.863 116.678 114.554 0.436 0.000 2.856 140 T HA 0.898 5.248 4.350 0.000 0.000 0.283 140 T C -0.825 174.077 174.700 0.337 0.000 1.008 140 T CA -0.549 61.735 62.100 0.306 0.000 0.997 140 T CB 1.724 70.739 68.868 0.246 0.000 0.992 140 T HN 0.694 nan 8.240 nan 0.000 0.454 141 F N -1.320 118.681 119.950 0.085 0.000 2.686 141 F HA 0.795 5.323 4.527 0.000 0.000 0.311 141 F C -1.011 174.811 175.800 0.038 0.000 1.128 141 F CA -1.353 56.677 58.000 0.050 0.000 0.946 141 F CB 1.315 40.334 39.000 0.032 0.000 1.336 141 F HN 0.555 nan 8.300 nan 0.000 0.457 142 E N 1.030 121.347 120.200 0.194 0.000 2.151 142 E HA 0.541 4.892 4.350 0.000 0.000 0.275 142 E C -1.292 175.417 176.600 0.183 0.000 0.936 142 E CA -1.100 55.349 56.400 0.082 0.000 0.777 142 E CB 1.831 31.568 29.700 0.062 0.000 1.108 142 E HN 0.472 nan 8.360 nan 0.000 0.401 143 R N 2.575 123.144 120.500 0.115 0.000 2.435 143 R HA 0.146 4.486 4.340 0.000 0.000 0.308 143 R C -1.559 174.786 176.300 0.075 0.000 0.975 143 R CA -0.784 55.409 56.100 0.155 0.000 0.867 143 R CB 0.010 30.446 30.300 0.226 0.000 1.171 143 R HN 0.652 nan 8.270 nan 0.000 0.470 144 D N 2.751 123.193 120.400 0.069 0.000 2.735 144 D HA -0.173 4.467 4.640 0.000 0.000 0.235 144 D C 0.796 177.112 176.300 0.027 0.000 1.175 144 D CA 1.407 55.434 54.000 0.044 0.000 0.683 144 D CB -1.295 39.530 40.800 0.041 0.000 1.008 144 D HN 0.960 nan 8.370 nan 0.000 0.416 145 G N -0.147 108.668 108.800 0.026 0.000 2.396 145 G HA2 -0.385 3.575 3.960 0.000 0.000 0.242 145 G HA3 -0.385 3.575 3.960 0.000 0.000 0.242 145 G C 0.155 175.054 174.900 -0.002 0.000 1.069 145 G CA 0.526 45.633 45.100 0.012 0.000 0.633 145 G HN 1.131 nan 8.290 nan 0.000 0.517 146 E N 0.522 120.715 120.200 -0.012 0.000 2.231 146 E HA 0.703 5.053 4.350 0.000 0.000 0.277 146 E C -0.054 176.497 176.600 -0.082 0.000 0.999 146 E CA -1.045 55.331 56.400 -0.040 0.000 0.827 146 E CB 1.319 30.994 29.700 -0.043 0.000 1.101 146 E HN 0.240 nan 8.360 nan 0.000 0.393 147 R N 3.024 123.465 120.500 -0.098 0.000 2.308 147 R HA 0.372 4.712 4.340 0.000 0.000 0.305 147 R C -0.856 175.297 176.300 -0.245 0.000 1.053 147 R CA -0.111 55.897 56.100 -0.152 0.000 0.957 147 R CB 0.432 30.679 30.300 -0.087 0.000 1.022 147 R HN 0.601 nan 8.270 nan 0.000 0.461 148 L N 3.216 124.156 121.223 -0.472 0.000 2.301 148 L HA 0.662 5.002 4.340 0.000 0.000 0.264 148 L C -0.215 176.365 176.870 -0.485 0.000 1.016 148 L CA -1.249 53.268 54.840 -0.538 0.000 0.821 148 L CB 2.111 43.700 42.059 -0.784 0.000 1.346 148 L HN 0.526 nan 8.230 nan 0.000 0.429 149 R N 1.506 121.860 120.500 -0.244 0.000 2.561 149 R HA 0.661 5.001 4.340 0.000 0.000 0.297 149 R C -1.889 174.452 176.300 0.068 0.000 0.969 149 R CA -0.684 55.387 56.100 -0.049 0.000 0.879 149 R CB 1.982 32.230 30.300 -0.088 0.000 1.178 149 R HN 0.492 nan 8.270 nan 0.000 0.445 150 L N 3.894 125.249 121.223 0.221 0.000 2.325 150 L HA 0.476 4.816 4.340 0.000 0.000 0.281 150 L C -1.294 175.692 176.870 0.194 0.000 1.004 150 L CA -0.186 54.790 54.840 0.227 0.000 0.823 150 L CB 1.788 44.044 42.059 0.328 0.000 1.236 150 L HN 0.654 nan 8.230 nan 0.000 0.415 151 D N 4.830 125.303 120.400 0.122 0.000 2.177 151 D HA 0.569 5.209 4.640 0.000 0.000 0.247 151 D C -0.582 175.779 176.300 0.102 0.000 1.063 151 D CA 0.079 54.146 54.000 0.111 0.000 0.867 151 D CB 1.715 42.537 40.800 0.036 0.000 1.168 151 D HN 0.830 nan 8.370 nan 0.000 0.445 152 C N -0.069 119.294 119.300 0.104 0.000 3.340 152 C HA 0.422 4.882 4.460 0.000 0.000 0.333 152 C C 0.721 175.731 174.990 0.034 0.000 1.464 152 C CA -0.675 58.395 59.018 0.085 0.000 1.337 152 C CB 1.520 29.329 27.740 0.115 0.000 1.740 152 C HN 0.507 nan 8.230 nan 0.000 0.450 153 D N -0.537 119.863 120.400 0.001 0.000 2.259 153 D HA 0.185 4.826 4.640 0.000 0.000 0.216 153 D C -0.252 175.815 176.300 -0.387 0.000 0.961 153 D CA 1.722 55.572 54.000 -0.250 0.000 0.878 153 D CB 0.053 40.649 40.800 -0.340 0.000 1.009 153 D HN 0.683 nan 8.370 nan 0.000 0.490 154 Y N -0.680 119.723 120.300 0.171 0.000 2.576 154 Y HA 0.539 5.089 4.550 0.000 0.000 0.346 154 Y C -0.275 175.724 175.900 0.165 0.000 1.018 154 Y CA -0.996 57.221 58.100 0.196 0.000 1.050 154 Y CB 2.006 40.635 38.460 0.281 0.000 1.280 154 Y HN -0.339 nan 8.280 nan 0.000 0.474 155 I N 1.791 122.565 120.570 0.341 0.000 2.466 155 I HA 0.653 4.823 4.170 0.000 0.000 0.289 155 I C -0.779 175.472 176.117 0.224 0.000 1.026 155 I CA -0.991 60.433 61.300 0.206 0.000 1.078 155 I CB 1.840 39.905 38.000 0.109 0.000 1.249 155 I HN 0.719 nan 8.210 nan 0.000 0.429 156 A N 4.644 127.561 122.820 0.161 0.000 2.256 156 A HA 0.685 5.006 4.320 0.000 0.000 0.317 156 A C 0.322 177.949 177.584 0.073 0.000 1.318 156 A CA -0.515 51.599 52.037 0.130 0.000 0.894 156 A CB 0.561 19.607 19.000 0.076 0.000 1.165 156 A HN 0.859 nan 8.150 nan 0.000 0.525 157 G N 0.938 109.780 108.800 0.069 0.000 2.448 157 G HA2 0.406 4.366 3.960 0.000 0.000 0.309 157 G HA3 0.406 4.366 3.960 0.000 0.000 0.309 157 G C 0.069 174.982 174.900 0.022 0.000 1.027 157 G CA -0.155 44.962 45.100 0.029 0.000 1.104 157 G HN 0.749 nan 8.290 nan 0.000 0.428 158 C N 2.800 122.103 119.300 0.006 0.000 2.557 158 C HA 0.196 4.656 4.460 0.000 0.000 0.281 158 C C 0.810 175.792 174.990 -0.014 0.000 1.490 158 C CA -0.979 58.040 59.018 0.001 0.000 1.771 158 C CB -0.644 27.101 27.740 0.008 0.000 2.887 158 C HN 0.809 nan 8.230 nan 0.000 0.527 159 D N 0.037 120.422 120.400 -0.025 0.000 2.460 159 D HA 0.367 5.007 4.640 0.000 0.000 0.229 159 D C 1.064 177.346 176.300 -0.029 0.000 1.170 159 D CA 0.439 54.420 54.000 -0.031 0.000 0.827 159 D CB -0.222 40.553 40.800 -0.042 0.000 0.973 159 D HN 0.502 nan 8.370 nan 0.000 0.496 160 G N 0.284 109.069 108.800 -0.026 0.000 2.796 160 G HA2 -0.342 3.618 3.960 0.000 0.000 0.226 160 G HA3 -0.342 3.618 3.960 0.000 0.000 0.226 160 G C 0.214 175.076 174.900 -0.064 0.000 1.381 160 G CA -0.237 44.855 45.100 -0.013 0.000 0.867 160 G HN 0.169 nan 8.290 nan 0.000 0.552 161 F N 0.190 120.014 119.950 -0.211 0.000 2.171 161 F HA 0.003 4.530 4.527 0.000 0.000 0.300 161 F C 2.418 177.937 175.800 -0.468 0.000 1.090 161 F CA 2.515 60.276 58.000 -0.398 0.000 1.293 161 F CB 0.034 38.725 39.000 -0.514 0.000 1.013 161 F HN 0.497 nan 8.300 nan 0.000 0.486 162 H N -0.255 118.712 119.070 -0.172 0.000 2.524 162 H HA 0.270 4.826 4.556 0.000 0.000 0.280 162 H C 1.220 176.446 175.328 -0.170 0.000 1.018 162 H CA 0.403 56.329 56.048 -0.204 0.000 1.165 162 H CB -0.876 28.848 29.762 -0.062 0.000 1.411 162 H HN 0.206 nan 8.280 nan 0.000 0.569 163 G N 0.510 109.242 108.800 -0.113 0.000 2.636 163 G HA2 0.096 4.057 3.960 0.000 0.000 0.246 163 G HA3 0.096 4.057 3.960 0.000 0.000 0.246 163 G C 1.072 175.914 174.900 -0.097 0.000 1.216 163 G CA -0.415 44.636 45.100 -0.083 0.000 0.854 163 G HN 0.259 nan 8.290 nan 0.000 0.572 164 I N 0.667 121.194 120.570 -0.073 0.000 2.617 164 I HA -0.073 4.097 4.170 0.000 0.000 0.256 164 I C 2.806 178.875 176.117 -0.080 0.000 1.167 164 I CA 1.658 62.913 61.300 -0.074 0.000 1.469 164 I CB -0.184 37.780 38.000 -0.061 0.000 1.098 164 I HN 0.522 nan 8.210 nan 0.000 0.436 165 S N 0.460 116.118 115.700 -0.070 0.000 2.368 165 S HA -0.268 4.202 4.470 0.000 0.000 0.225 165 S C 2.330 176.894 174.600 -0.060 0.000 1.030 165 S CA 1.326 59.492 58.200 -0.057 0.000 0.999 165 S CB -0.735 62.446 63.200 -0.032 0.000 0.844 165 S HN 0.567 nan 8.310 nan 0.000 0.459 166 R N 1.077 121.530 120.500 -0.079 0.000 2.115 166 R HA 0.039 4.379 4.340 0.000 0.000 0.226 166 R C 2.336 178.586 176.300 -0.084 0.000 1.100 166 R CA 1.265 57.322 56.100 -0.071 0.000 0.980 166 R CB -0.203 30.044 30.300 -0.088 0.000 0.875 166 R HN 0.600 nan 8.270 nan 0.000 0.445 167 Q N -0.749 118.990 119.800 -0.102 0.000 2.435 167 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 167 Q C 1.455 177.400 176.000 -0.091 0.000 0.956 167 Q CA 0.980 56.725 55.803 -0.095 0.000 0.917 167 Q CB 0.514 29.195 28.738 -0.095 0.000 0.997 167 Q HN 0.187 nan 8.270 nan 0.000 0.497 168 S N 0.328 115.973 115.700 -0.091 0.000 2.527 168 S HA 0.108 4.578 4.470 0.000 0.000 0.222 168 S C 0.713 175.249 174.600 -0.106 0.000 0.985 168 S CA 0.146 58.289 58.200 -0.094 0.000 0.921 168 S CB 0.198 63.344 63.200 -0.090 0.000 0.772 168 S HN 0.253 nan 8.310 nan 0.000 0.529 169 I N 2.976 123.466 120.570 -0.133 0.000 2.441 169 I HA 0.203 4.373 4.170 0.000 0.000 0.287 169 I C -2.514 173.453 176.117 -0.251 0.000 1.049 169 I CA -2.503 58.637 61.300 -0.267 0.000 1.381 169 I CB 0.768 38.631 38.000 -0.228 0.000 1.409 169 I HN -0.149 nan 8.210 nan 0.000 0.523 170 P HA -0.003 nan 4.420 nan 0.000 0.261 170 P C 0.511 177.718 177.300 -0.154 0.000 1.203 170 P CA 0.074 63.060 63.100 -0.189 0.000 0.767 170 P CB 0.906 32.502 31.700 -0.173 0.000 0.785 171 A N 4.461 127.219 122.820 -0.104 0.000 2.023 171 A HA -0.300 4.020 4.320 0.000 0.000 0.223 171 A C 1.764 179.304 177.584 -0.073 0.000 1.180 171 A CA 1.883 53.873 52.037 -0.079 0.000 0.659 171 A CB -0.941 18.024 19.000 -0.058 0.000 0.817 171 A HN 0.612 nan 8.150 nan 0.000 0.466 172 E N -1.265 118.893 120.200 -0.071 0.000 2.418 172 E HA -0.042 4.308 4.350 0.000 0.000 0.197 172 E C 1.857 178.426 176.600 -0.053 0.000 1.026 172 E CA 0.138 56.505 56.400 -0.056 0.000 0.862 172 E CB 0.015 29.689 29.700 -0.043 0.000 0.799 172 E HN 0.404 nan 8.360 nan 0.000 0.518 173 R N 0.080 120.535 120.500 -0.074 0.000 2.300 173 R HA 0.173 4.513 4.340 0.000 0.000 0.199 173 R C 0.199 176.479 176.300 -0.034 0.000 0.920 173 R CA 0.270 56.338 56.100 -0.054 0.000 1.046 173 R CB 0.349 30.590 30.300 -0.098 0.000 0.984 173 R HN 0.139 nan 8.270 nan 0.000 0.493 174 L N 0.886 122.081 121.223 -0.047 0.000 2.334 174 L HA 0.431 4.771 4.340 0.000 0.000 0.273 174 L C -0.562 176.275 176.870 -0.055 0.000 1.013 174 L CA -0.864 53.959 54.840 -0.029 0.000 0.816 174 L CB 1.893 43.933 42.059 -0.032 0.000 1.278 174 L HN -0.325 nan 8.230 nan 0.000 0.431 175 K N 1.722 122.093 120.400 -0.047 0.000 2.358 175 K HA 0.545 4.865 4.320 0.000 0.000 0.260 175 K C -1.100 175.294 176.600 -0.343 0.000 0.956 175 K CA -0.403 55.767 56.287 -0.195 0.000 0.834 175 K CB 2.274 34.708 32.500 -0.109 0.000 1.102 175 K HN 0.216 nan 8.250 nan 0.000 0.431 176 V N 3.884 123.490 119.914 -0.513 0.000 2.532 176 V HA 0.511 4.631 4.120 0.000 0.000 0.295 176 V C -0.795 174.813 176.094 -0.811 0.000 1.041 176 V CA -0.730 61.253 62.300 -0.527 0.000 0.926 176 V CB 0.610 32.256 31.823 -0.295 0.000 0.992 176 V HN 0.514 nan 8.190 nan 0.000 0.457 177 F N 2.499 122.312 119.950 -0.229 0.000 2.499 177 F HA 0.665 5.192 4.527 0.000 0.000 0.333 177 F C 0.017 175.747 175.800 -0.117 0.000 1.138 177 F CA -0.496 57.469 58.000 -0.059 0.000 0.945 177 F CB 1.625 40.740 39.000 0.191 0.000 1.181 177 F HN 0.556 nan 8.300 nan 0.000 0.435 178 E N 2.599 122.837 120.200 0.064 0.000 2.331 178 E HA 0.703 5.053 4.350 0.000 0.000 0.275 178 E C -1.547 175.071 176.600 0.029 0.000 0.895 178 E CA -1.055 55.396 56.400 0.085 0.000 0.753 178 E CB 2.079 31.873 29.700 0.157 0.000 1.216 178 E HN 0.518 nan 8.360 nan 0.000 0.434 179 R N 3.048 123.537 120.500 -0.019 0.000 2.514 179 R HA 0.376 4.716 4.340 0.000 0.000 0.296 179 R C -1.902 174.223 176.300 -0.291 0.000 1.012 179 R CA -0.693 55.304 56.100 -0.172 0.000 0.897 179 R CB 1.335 31.498 30.300 -0.227 0.000 1.184 179 R HN 0.298 nan 8.270 nan 0.000 0.440 180 V N 2.414 122.157 119.914 -0.285 0.000 2.394 180 V HA 0.594 4.714 4.120 0.000 0.000 0.282 180 V C -0.619 175.230 176.094 -0.409 0.000 1.031 180 V CA -0.858 61.286 62.300 -0.260 0.000 0.881 180 V CB 0.684 32.431 31.823 -0.127 0.000 0.982 180 V HN 0.598 nan 8.190 nan 0.000 0.451 181 Y N 5.611 125.759 120.300 -0.252 0.000 2.304 181 Y HA 0.442 4.992 4.550 0.000 0.000 0.327 181 Y C -1.261 174.285 175.900 -0.590 0.000 1.209 181 Y CA -1.971 55.822 58.100 -0.511 0.000 1.299 181 Y CB 1.104 39.080 38.460 -0.807 0.000 1.249 181 Y HN 0.491 nan 8.280 nan 0.000 0.519 182 P HA 0.068 nan 4.420 nan 0.000 0.243 182 P C -1.280 175.888 177.300 -0.220 0.000 1.668 182 P CA 0.468 63.389 63.100 -0.297 0.000 0.898 182 P CB -0.601 31.027 31.700 -0.120 0.000 1.637 183 F N -3.172 116.785 119.950 0.011 0.000 2.773 183 F HA 0.782 5.309 4.527 0.000 0.000 0.314 183 F C -0.453 175.351 175.800 0.007 0.000 1.160 183 F CA -1.682 56.324 58.000 0.010 0.000 0.920 183 F CB 0.326 39.322 39.000 -0.006 0.000 1.323 183 F HN -0.069 nan 8.300 nan 0.000 0.457 184 G N -1.011 108.021 108.800 0.387 0.000 3.015 184 G HA2 0.573 4.533 3.960 0.000 0.000 0.281 184 G HA3 0.573 4.533 3.960 0.000 0.000 0.281 184 G C -2.542 172.642 174.900 0.472 0.000 1.386 184 G CA -0.830 44.437 45.100 0.278 0.000 0.959 184 G HN 0.565 nan 8.290 nan 0.000 0.522 185 W N -0.315 121.045 121.300 0.099 0.000 2.573 185 W HA 0.618 5.278 4.660 0.000 0.000 0.326 185 W C -0.674 175.921 176.519 0.127 0.000 1.049 185 W CA -1.181 56.249 57.345 0.140 0.000 1.220 185 W CB 1.686 31.233 29.460 0.145 0.000 1.373 185 W HN 0.315 nan 8.180 nan 0.000 0.507 186 L N 3.590 124.976 121.223 0.270 0.000 2.265 186 L HA 0.822 5.162 4.340 0.000 0.000 0.289 186 L C 0.102 177.089 176.870 0.197 0.000 1.033 186 L CA -0.243 54.647 54.840 0.083 0.000 0.814 186 L CB 0.568 42.480 42.059 -0.246 0.000 1.203 186 L HN 0.415 nan 8.230 nan 0.000 0.423 187 G N 5.128 113.988 108.800 0.100 0.000 2.417 187 G HA2 0.617 4.578 3.960 0.000 0.000 0.334 187 G HA3 0.617 4.578 3.960 0.000 0.000 0.334 187 G C -1.778 172.825 174.900 -0.494 0.000 1.150 187 G CA -0.627 44.319 45.100 -0.257 0.000 0.923 187 G HN 0.755 nan 8.290 nan 0.000 0.485 188 L N 1.643 122.427 121.223 -0.732 0.000 2.470 188 L HA 0.596 4.936 4.340 0.000 0.000 0.268 188 L C -1.516 175.065 176.870 -0.482 0.000 0.964 188 L CA -0.997 53.401 54.840 -0.736 0.000 0.839 188 L CB 2.004 43.214 42.059 -1.414 0.000 1.276 188 L HN 0.461 nan 8.230 nan 0.000 0.403 189 L N 5.084 126.120 121.223 -0.311 0.000 2.282 189 L HA 0.866 5.207 4.340 0.000 0.000 0.288 189 L C -0.455 176.366 176.870 -0.083 0.000 1.033 189 L CA 0.124 54.855 54.840 -0.183 0.000 0.807 189 L CB 1.409 43.385 42.059 -0.139 0.000 1.209 189 L HN 0.688 nan 8.230 nan 0.000 0.423 190 A N 3.194 126.024 122.820 0.016 0.000 2.414 190 A HA 0.485 4.805 4.320 0.000 0.000 0.306 190 A C -0.811 176.826 177.584 0.089 0.000 1.054 190 A CA -0.593 51.517 52.037 0.121 0.000 0.724 190 A CB 1.047 20.260 19.000 0.356 0.000 1.267 190 A HN 0.614 nan 8.150 nan 0.000 0.418 191 D N 2.133 122.575 120.400 0.069 0.000 2.845 191 D HA 0.333 4.973 4.640 0.000 0.000 0.235 191 D C 0.110 176.439 176.300 0.048 0.000 1.158 191 D CA 0.673 54.699 54.000 0.043 0.000 0.990 191 D CB -0.149 40.667 40.800 0.026 0.000 1.094 191 D HN 0.599 nan 8.370 nan 0.000 0.486 192 T N -1.454 113.143 114.554 0.071 0.000 2.906 192 T HA 0.602 4.953 4.350 0.000 0.000 0.295 192 T C -2.884 171.851 174.700 0.059 0.000 1.061 192 T CA -2.104 60.030 62.100 0.056 0.000 1.000 192 T CB 2.354 71.259 68.868 0.062 0.000 1.103 192 T HN -0.129 nan 8.240 nan 0.000 0.486 193 P HA 0.259 nan 4.420 nan 0.000 0.271 193 P C -2.557 174.771 177.300 0.047 0.000 1.216 193 P CA -1.344 61.776 63.100 0.033 0.000 0.776 193 P CB -0.405 31.305 31.700 0.017 0.000 0.881 194 P HA -0.009 nan 4.420 nan 0.000 0.271 194 P C 1.025 178.319 177.300 -0.009 0.000 1.218 194 P CA -0.072 63.044 63.100 0.028 0.000 0.780 194 P CB 0.912 32.603 31.700 -0.016 0.000 0.901 195 V N 1.406 121.361 119.914 0.068 0.000 3.078 195 V HA -0.062 4.058 4.120 0.000 0.000 0.265 195 V C 1.027 177.076 176.094 -0.076 0.000 1.122 195 V CA 1.886 64.195 62.300 0.017 0.000 1.141 195 V CB -0.330 31.555 31.823 0.103 0.000 0.735 195 V HN 0.782 nan 8.190 nan 0.000 0.498 196 S N -2.682 112.947 115.700 -0.119 0.000 2.570 196 S HA 0.422 4.892 4.470 0.000 0.000 0.270 196 S C 0.041 174.506 174.600 -0.225 0.000 1.149 196 S CA -0.539 57.556 58.200 -0.175 0.000 0.837 196 S CB 1.368 64.538 63.200 -0.049 0.000 1.124 196 S HN 0.434 nan 8.310 nan 0.000 0.465 197 H N 0.633 119.690 119.070 -0.022 0.000 2.539 197 H HA 0.388 4.944 4.556 0.000 0.000 0.267 197 H C 0.234 175.454 175.328 -0.181 0.000 0.982 197 H CA 0.458 56.458 56.048 -0.080 0.000 1.146 197 H CB 0.445 30.155 29.762 -0.087 0.000 1.382 197 H HN 0.430 nan 8.280 nan 0.000 0.577 198 E N -0.041 120.166 120.200 0.011 0.000 2.392 198 E HA 0.289 4.639 4.350 0.000 0.000 0.269 198 E C -1.098 175.589 176.600 0.146 0.000 0.924 198 E CA -1.082 55.365 56.400 0.078 0.000 0.784 198 E CB 2.239 31.979 29.700 0.067 0.000 1.292 198 E HN -0.076 nan 8.360 nan 0.000 0.447 199 L N 1.373 122.724 121.223 0.213 0.000 2.452 199 L HA 0.321 4.662 4.340 0.000 0.000 0.267 199 L C -0.333 176.553 176.870 0.027 0.000 1.188 199 L CA 0.565 55.452 54.840 0.077 0.000 0.821 199 L CB 0.255 42.352 42.059 0.063 0.000 1.102 199 L HN 0.396 nan 8.230 nan 0.000 0.470 200 I N 2.091 122.613 120.570 -0.081 0.000 2.478 200 I HA 0.261 4.431 4.170 0.000 0.000 0.287 200 I C -1.224 174.793 176.117 -0.167 0.000 1.042 200 I CA -0.546 60.732 61.300 -0.037 0.000 1.067 200 I CB 1.355 39.343 38.000 -0.020 0.000 1.233 200 I HN 0.344 nan 8.210 nan 0.000 0.431 201 Y N 4.658 124.953 120.300 -0.008 0.000 2.330 201 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 201 Y C 0.373 176.228 175.900 -0.076 0.000 1.036 201 Y CA -0.552 57.528 58.100 -0.033 0.000 1.125 201 Y CB 1.909 40.439 38.460 0.117 0.000 1.194 201 Y HN 0.566 nan 8.280 nan 0.000 0.469 202 A N 3.577 126.328 122.820 -0.115 0.000 2.343 202 A HA 0.436 4.756 4.320 0.000 0.000 0.308 202 A C -1.161 176.401 177.584 -0.037 0.000 1.092 202 A CA -0.862 51.135 52.037 -0.067 0.000 0.751 202 A CB 0.866 19.783 19.000 -0.139 0.000 1.203 202 A HN 0.677 nan 8.150 nan 0.000 0.452 203 N N 2.269 121.019 118.700 0.083 0.000 2.437 203 N HA 0.249 4.990 4.740 0.000 0.000 0.259 203 N C -1.169 174.397 175.510 0.093 0.000 0.983 203 N CA -0.003 53.095 53.050 0.080 0.000 0.937 203 N CB 0.571 39.100 38.487 0.069 0.000 1.122 203 N HN 0.810 nan 8.380 nan 0.000 0.499 204 H N 3.471 122.525 119.070 -0.026 0.000 2.821 204 H HA 0.370 4.926 4.556 0.000 0.000 0.373 204 H C -2.011 173.309 175.328 -0.014 0.000 1.165 204 H CA -1.578 54.455 56.048 -0.025 0.000 1.154 204 H CB 2.508 32.229 29.762 -0.068 0.000 1.765 204 H HN 0.295 nan 8.280 nan 0.000 0.549 205 P HA -0.089 nan 4.420 nan 0.000 0.217 205 P C 1.018 178.339 177.300 0.036 0.000 1.148 205 P CA 1.444 64.430 63.100 -0.191 0.000 0.828 205 P CB 0.213 31.751 31.700 -0.270 0.000 0.783 206 R N -1.494 119.177 120.500 0.286 0.000 2.235 206 R HA 0.268 4.608 4.340 0.000 0.000 0.213 206 R C 0.937 177.302 176.300 0.108 0.000 1.059 206 R CA 0.700 56.931 56.100 0.218 0.000 0.997 206 R CB -0.276 30.153 30.300 0.215 0.000 0.884 206 R HN 0.223 nan 8.270 nan 0.000 0.462 207 G N 0.135 108.987 108.800 0.088 0.000 2.334 207 G HA2 -0.106 3.854 3.960 0.000 0.000 0.566 207 G HA3 -0.106 3.854 3.960 0.000 0.000 0.566 207 G C -1.043 173.825 174.900 -0.052 0.000 1.413 207 G CA -1.022 44.074 45.100 -0.007 0.000 0.993 207 G HN 0.092 nan 8.290 nan 0.000 0.642 208 F N 1.147 120.892 119.950 -0.343 0.000 2.628 208 F HA 0.473 5.001 4.527 0.000 0.000 0.362 208 F C 0.626 176.188 175.800 -0.396 0.000 1.148 208 F CA 1.348 59.066 58.000 -0.470 0.000 1.352 208 F CB 0.683 39.107 39.000 -0.961 0.000 1.081 208 F HN 1.417 nan 8.300 nan 0.000 0.605 209 A N 5.846 127.867 122.820 -1.333 0.000 2.549 209 A HA 0.697 5.018 4.320 0.000 0.000 0.297 209 A C -2.233 174.556 177.584 -1.325 0.000 1.061 209 A CA -0.700 50.703 52.037 -1.057 0.000 0.690 209 A CB 1.499 20.180 19.000 -0.533 0.000 1.287 209 A HN 0.978 nan 8.150 nan 0.000 0.402 210 L N 1.278 121.992 121.223 -0.848 0.000 2.436 210 L HA 0.740 5.080 4.340 0.000 0.000 0.268 210 L C -1.341 175.427 176.870 -0.170 0.000 0.974 210 L CA -0.242 54.247 54.840 -0.586 0.000 0.826 210 L CB 1.653 43.381 42.059 -0.553 0.000 1.291 210 L HN 0.674 nan 8.230 nan 0.000 0.406 211 C N 3.415 122.627 119.300 -0.147 0.000 2.264 211 C HA 0.807 5.267 4.460 0.000 0.000 0.322 211 C C 0.644 175.541 174.990 -0.156 0.000 1.210 211 C CA -0.313 58.690 59.018 -0.025 0.000 1.539 211 C CB -0.128 27.681 27.740 0.115 0.000 2.167 211 C HN 0.903 nan 8.230 nan 0.000 0.463 212 S N 1.905 117.445 115.700 -0.265 0.000 2.823 212 S HA 0.840 5.310 4.470 0.000 0.000 0.316 212 S C -1.201 173.262 174.600 -0.228 0.000 1.116 212 S CA -0.387 57.720 58.200 -0.155 0.000 0.911 212 S CB 1.518 64.710 63.200 -0.014 0.000 1.276 212 S HN 0.881 nan 8.310 nan 0.000 0.565 213 Q N -0.287 119.456 119.800 -0.095 0.000 2.630 213 Q HA 0.565 4.906 4.340 0.000 0.000 0.295 213 Q C -0.889 175.102 176.000 -0.014 0.000 0.944 213 Q CA -1.012 54.749 55.803 -0.069 0.000 0.766 213 Q CB 0.878 29.627 28.738 0.018 0.000 1.471 213 Q HN 0.435 nan 8.270 nan 0.000 0.416 214 R N -0.286 120.213 120.500 -0.002 0.000 2.435 214 R HA 0.339 4.679 4.340 0.000 0.000 0.221 214 R C 0.196 176.534 176.300 0.062 0.000 0.885 214 R CA 1.242 57.352 56.100 0.018 0.000 1.018 214 R CB 1.300 31.590 30.300 -0.016 0.000 1.259 214 R HN 0.913 nan 8.270 nan 0.000 0.597 215 S N -2.340 113.400 115.700 0.067 0.000 2.680 215 S HA 0.390 4.860 4.470 0.000 0.000 0.276 215 S C 0.330 174.980 174.600 0.083 0.000 1.189 215 S CA -0.127 58.127 58.200 0.089 0.000 0.909 215 S CB 0.553 63.797 63.200 0.073 0.000 1.227 215 S HN -0.045 nan 8.310 nan 0.000 0.501 216 A N 0.629 123.498 122.820 0.082 0.000 2.168 216 A HA 0.268 4.588 4.320 0.000 0.000 0.215 216 A C 1.596 179.215 177.584 0.058 0.000 1.152 216 A CA 1.760 53.846 52.037 0.081 0.000 0.716 216 A CB -1.073 17.975 19.000 0.079 0.000 0.794 216 A HN 1.664 nan 8.150 nan 0.000 0.465 217 T N -4.119 110.463 114.554 0.046 0.000 3.275 217 T HA 0.449 4.799 4.350 0.000 0.000 0.298 217 T C 0.044 174.762 174.700 0.030 0.000 0.988 217 T CA -0.414 61.707 62.100 0.035 0.000 0.936 217 T CB -0.158 68.727 68.868 0.029 0.000 1.159 217 T HN 0.298 nan 8.240 nan 0.000 0.519 218 R N 0.818 121.333 120.500 0.026 0.000 2.514 218 R HA 0.660 5.000 4.340 0.000 0.000 0.296 218 R C -1.373 174.915 176.300 -0.020 0.000 1.012 218 R CA -0.183 55.922 56.100 0.009 0.000 0.897 218 R CB 1.655 31.956 30.300 0.001 0.000 1.184 218 R HN 0.173 nan 8.270 nan 0.000 0.440 219 S N 2.275 117.954 115.700 -0.034 0.000 2.621 219 S HA 0.641 5.111 4.470 0.000 0.000 0.302 219 S C -1.108 173.326 174.600 -0.277 0.000 1.093 219 S CA -0.774 57.323 58.200 -0.171 0.000 1.017 219 S CB 1.783 64.934 63.200 -0.083 0.000 1.077 219 S HN 0.561 nan 8.310 nan 0.000 0.517 220 R N 1.004 121.182 120.500 -0.537 0.000 2.533 220 R HA 0.532 4.872 4.340 0.000 0.000 0.288 220 R C -2.357 173.481 176.300 -0.770 0.000 1.039 220 R CA -0.291 55.494 56.100 -0.526 0.000 0.909 220 R CB 0.549 30.649 30.300 -0.333 0.000 1.195 220 R HN 0.653 nan 8.270 nan 0.000 0.438 221 Y N 3.875 123.907 120.300 -0.446 0.000 2.499 221 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 221 Y C -0.790 174.821 175.900 -0.482 0.000 0.987 221 Y CA -0.696 57.229 58.100 -0.291 0.000 1.044 221 Y CB 1.791 40.248 38.460 -0.005 0.000 1.245 221 Y HN 0.406 nan 8.280 nan 0.000 0.461 222 F N 1.213 121.190 119.950 0.045 0.000 2.576 222 F HA 0.756 5.283 4.527 0.000 0.000 0.313 222 F C -0.584 175.043 175.800 -0.288 0.000 1.078 222 F CA -1.277 56.666 58.000 -0.094 0.000 0.921 222 F CB 2.004 40.782 39.000 -0.370 0.000 1.232 222 F HN 0.237 nan 8.300 nan 0.000 0.459 223 V N -0.466 119.419 119.914 -0.047 0.000 2.876 223 V HA 0.550 4.670 4.120 0.000 0.000 0.312 223 V C -0.789 175.218 176.094 -0.144 0.000 1.085 223 V CA -0.983 61.162 62.300 -0.259 0.000 0.945 223 V CB 1.592 33.167 31.823 -0.412 0.000 1.017 223 V HN 0.892 nan 8.190 nan 0.000 0.428 224 Q N 1.607 121.339 119.800 -0.113 0.000 2.352 224 Q HA 0.626 4.967 4.340 0.000 0.000 0.260 224 Q C -1.309 174.682 176.000 -0.013 0.000 0.976 224 Q CA -0.078 55.738 55.803 0.021 0.000 0.881 224 Q CB 1.647 30.351 28.738 -0.057 0.000 1.235 224 Q HN 0.827 nan 8.270 nan 0.000 0.419 225 V N 5.237 125.193 119.914 0.069 0.000 3.012 225 V HA 0.440 4.560 4.120 0.000 0.000 0.307 225 V C -2.444 173.741 176.094 0.151 0.000 1.166 225 V CA -2.088 60.231 62.300 0.032 0.000 0.974 225 V CB 2.650 34.373 31.823 -0.167 0.000 1.040 225 V HN 0.838 nan 8.190 nan 0.000 0.428 226 P HA 0.123 nan 4.420 nan 0.000 0.269 226 P C 0.416 177.810 177.300 0.156 0.000 1.215 226 P CA -0.200 63.008 63.100 0.181 0.000 0.780 226 P CB 0.514 32.316 31.700 0.169 0.000 0.898 227 L N 2.206 123.510 121.223 0.135 0.000 2.353 227 L HA -0.129 4.212 4.340 0.000 0.000 0.220 227 L C 1.812 178.738 176.870 0.092 0.000 1.133 227 L CA 1.813 56.712 54.840 0.099 0.000 0.798 227 L CB -1.629 40.469 42.059 0.064 0.000 0.922 227 L HN 0.366 nan 8.230 nan 0.000 0.445 228 S N -2.509 113.255 115.700 0.106 0.000 2.527 228 S HA 0.055 4.526 4.470 0.000 0.000 0.222 228 S C 0.711 175.388 174.600 0.127 0.000 0.985 228 S CA -0.342 57.919 58.200 0.103 0.000 0.921 228 S CB -0.308 62.950 63.200 0.098 0.000 0.772 228 S HN 0.307 nan 8.310 nan 0.000 0.529 229 E N 2.598 122.895 120.200 0.161 0.000 2.415 229 E HA 0.194 4.544 4.350 0.000 0.000 0.263 229 E C -0.428 176.282 176.600 0.183 0.000 0.995 229 E CA 0.429 56.965 56.400 0.227 0.000 0.915 229 E CB 0.481 30.346 29.700 0.274 0.000 0.951 229 E HN 0.556 nan 8.360 nan 0.000 0.449 230 K N 1.427 121.961 120.400 0.224 0.000 2.182 230 K HA 0.243 4.563 4.320 0.000 0.000 0.262 230 K C 0.859 177.604 176.600 0.242 0.000 0.957 230 K CA -0.635 55.755 56.287 0.172 0.000 0.842 230 K CB 2.154 34.732 32.500 0.131 0.000 1.099 230 K HN 0.137 nan 8.250 nan 0.000 0.438 231 V N 2.657 122.669 119.914 0.162 0.000 2.568 231 V HA -0.215 3.906 4.120 0.000 0.000 0.253 231 V C 1.791 178.008 176.094 0.204 0.000 1.072 231 V CA 1.956 64.358 62.300 0.170 0.000 1.084 231 V CB -0.459 31.410 31.823 0.076 0.000 0.676 231 V HN 0.844 nan 8.190 nan 0.000 0.469 232 E N -0.990 119.298 120.200 0.147 0.000 2.478 232 E HA -0.172 4.178 4.350 0.000 0.000 0.198 232 E C 0.979 177.642 176.600 0.104 0.000 1.046 232 E CA 0.925 57.389 56.400 0.106 0.000 0.870 232 E CB -0.353 29.387 29.700 0.067 0.000 0.818 232 E HN 0.578 nan 8.360 nan 0.000 0.527 233 D N -0.309 120.186 120.400 0.159 0.000 2.339 233 D HA 0.038 4.678 4.640 0.000 0.000 0.217 233 D C -0.745 175.490 176.300 -0.109 0.000 1.050 233 D CA 0.225 54.245 54.000 0.032 0.000 0.856 233 D CB -0.074 40.749 40.800 0.038 0.000 0.922 233 D HN 0.202 nan 8.370 nan 0.000 0.518 234 W N 1.908 123.223 121.300 0.026 0.000 2.394 234 W HA 0.296 4.956 4.660 0.000 0.000 0.312 234 W C 0.179 176.709 176.519 0.018 0.000 0.981 234 W CA -0.829 56.536 57.345 0.034 0.000 1.519 234 W CB 0.424 29.922 29.460 0.063 0.000 1.304 234 W HN -0.272 nan 8.180 nan 0.000 0.412 235 S N 0.107 115.877 115.700 0.117 0.000 2.593 235 S HA 0.071 4.541 4.470 0.000 0.000 0.269 235 S C 0.998 175.671 174.600 0.122 0.000 1.334 235 S CA -0.398 57.856 58.200 0.089 0.000 1.015 235 S CB 1.508 64.734 63.200 0.043 0.000 0.912 235 S HN 0.422 nan 8.310 nan 0.000 0.541 236 D N 1.708 122.158 120.400 0.082 0.000 2.133 236 D HA -0.214 4.426 4.640 0.000 0.000 0.192 236 D C 2.044 178.455 176.300 0.184 0.000 1.001 236 D CA 2.194 56.228 54.000 0.057 0.000 0.844 236 D CB -0.418 40.471 40.800 0.149 0.000 0.944 236 D HN 0.961 nan 8.370 nan 0.000 0.447 237 E N 0.462 120.801 120.200 0.231 0.000 2.110 237 E HA -0.186 4.164 4.350 0.000 0.000 0.193 237 E C 2.184 178.894 176.600 0.184 0.000 0.988 237 E CA 0.759 57.313 56.400 0.257 0.000 0.804 237 E CB -0.240 29.549 29.700 0.148 0.000 0.745 237 E HN 0.156 nan 8.360 nan 0.000 0.458 238 R N -0.092 120.475 120.500 0.112 0.000 2.092 238 R HA -0.125 4.215 4.340 0.000 0.000 0.231 238 R C 2.105 178.492 176.300 0.145 0.000 1.119 238 R CA 1.247 57.364 56.100 0.029 0.000 0.970 238 R CB -0.318 29.890 30.300 -0.154 0.000 0.864 238 R HN 0.286 nan 8.270 nan 0.000 0.440 239 F N -0.044 119.974 119.950 0.113 0.000 2.075 239 F HA -0.190 4.338 4.527 0.000 0.000 0.297 239 F C 1.517 177.276 175.800 -0.068 0.000 1.113 239 F CA 1.731 59.758 58.000 0.045 0.000 1.218 239 F CB -0.481 38.368 39.000 -0.251 0.000 0.984 239 F HN 0.056 nan 8.300 nan 0.000 0.472 240 W N 0.182 121.596 121.300 0.190 0.000 2.342 240 W HA -0.203 4.458 4.660 0.000 0.000 0.297 240 W C 2.546 178.995 176.519 -0.116 0.000 1.213 240 W CA 1.370 58.728 57.345 0.022 0.000 1.251 240 W CB -0.913 28.571 29.460 0.041 0.000 1.136 240 W HN -0.125 nan 8.180 nan 0.000 0.526 241 T N -0.279 114.364 114.554 0.149 0.000 2.821 241 T HA -0.208 4.143 4.350 0.000 0.000 0.267 241 T C 1.436 176.100 174.700 -0.061 0.000 1.046 241 T CA 1.673 63.791 62.100 0.029 0.000 1.139 241 T CB -0.208 68.673 68.868 0.021 0.000 0.871 241 T HN -0.000 nan 8.240 nan 0.000 0.454 242 E N 1.045 121.184 120.200 -0.101 0.000 2.107 242 E HA 0.037 4.387 4.350 0.000 0.000 0.191 242 E C 2.010 178.437 176.600 -0.288 0.000 0.982 242 E CA 0.548 56.857 56.400 -0.153 0.000 0.809 242 E CB -0.560 29.128 29.700 -0.020 0.000 0.756 242 E HN 0.325 nan 8.360 nan 0.000 0.459 243 L N 0.435 121.407 121.223 -0.418 0.000 2.017 243 L HA -0.215 4.125 4.340 0.000 0.000 0.208 243 L C 1.982 178.702 176.870 -0.251 0.000 1.073 243 L CA 1.737 56.334 54.840 -0.404 0.000 0.745 243 L CB -0.273 41.546 42.059 -0.400 0.000 0.894 243 L HN 0.168 nan 8.230 nan 0.000 0.432 244 K N -0.194 120.107 120.400 -0.165 0.000 2.057 244 K HA -0.138 4.182 4.320 0.000 0.000 0.207 244 K C 1.967 178.461 176.600 -0.178 0.000 1.049 244 K CA 1.347 57.551 56.287 -0.138 0.000 0.931 244 K CB -0.231 32.217 32.500 -0.087 0.000 0.714 244 K HN 0.389 nan 8.250 nan 0.000 0.440 245 A N 1.319 124.020 122.820 -0.199 0.000 2.178 245 A HA -0.123 4.197 4.320 0.000 0.000 0.218 245 A C 1.699 178.985 177.584 -0.497 0.000 1.157 245 A CA 1.099 52.987 52.037 -0.249 0.000 0.689 245 A CB -0.216 18.671 19.000 -0.188 0.000 0.787 245 A HN 0.224 nan 8.150 nan 0.000 0.465 246 R N -1.391 118.812 120.500 -0.495 0.000 2.397 246 R HA 0.381 4.721 4.340 0.000 0.000 0.241 246 R C -0.468 175.631 176.300 -0.336 0.000 0.914 246 R CA -0.157 55.543 56.100 -0.667 0.000 1.071 246 R CB 0.183 30.224 30.300 -0.433 0.000 1.116 246 R HN 0.370 nan 8.270 nan 0.000 0.524 247 L N 1.626 122.710 121.223 -0.232 0.000 2.334 247 L HA 0.478 4.819 4.340 0.000 0.000 0.270 247 L C -2.110 174.717 176.870 -0.070 0.000 1.018 247 L CA -2.458 52.309 54.840 -0.122 0.000 0.811 247 L CB 1.047 43.036 42.059 -0.116 0.000 1.271 247 L HN -0.181 nan 8.230 nan 0.000 0.443 248 P HA 0.070 nan 4.420 nan 0.000 0.275 248 P C 0.440 177.717 177.300 -0.039 0.000 1.227 248 P CA -0.347 62.738 63.100 -0.026 0.000 0.781 248 P CB 1.223 32.908 31.700 -0.024 0.000 0.906 249 S N 2.575 118.254 115.700 -0.035 0.000 2.381 249 S HA -0.294 4.176 4.470 0.000 0.000 0.230 249 S C 1.561 176.137 174.600 -0.041 0.000 1.052 249 S CA 1.759 59.935 58.200 -0.040 0.000 1.068 249 S CB -1.154 62.027 63.200 -0.032 0.000 0.918 249 S HN 0.683 nan 8.310 nan 0.000 0.448 250 E N 1.432 121.611 120.200 -0.035 0.000 2.265 250 E HA -0.091 4.259 4.350 0.000 0.000 0.196 250 E C 1.981 178.559 176.600 -0.037 0.000 0.996 250 E CA 1.323 57.703 56.400 -0.033 0.000 0.832 250 E CB -0.588 29.095 29.700 -0.027 0.000 0.756 250 E HN 0.582 nan 8.360 nan 0.000 0.491 251 V N 1.617 121.508 119.914 -0.039 0.000 2.426 251 V HA 0.009 4.130 4.120 0.000 0.000 0.242 251 V C 2.658 178.719 176.094 -0.055 0.000 1.036 251 V CA 1.299 63.575 62.300 -0.040 0.000 1.044 251 V CB -0.587 31.217 31.823 -0.032 0.000 0.688 251 V HN 0.388 nan 8.190 nan 0.000 0.462 252 A N -0.373 122.408 122.820 -0.065 0.000 2.024 252 A HA -0.260 4.060 4.320 0.000 0.000 0.220 252 A C 2.127 179.660 177.584 -0.084 0.000 1.164 252 A CA 1.958 53.946 52.037 -0.083 0.000 0.643 252 A CB -0.458 18.490 19.000 -0.087 0.000 0.806 252 A HN 0.620 nan 8.150 nan 0.000 0.451 253 E N -0.753 119.406 120.200 -0.069 0.000 2.152 253 E HA -0.098 4.252 4.350 0.000 0.000 0.192 253 E C 1.775 178.332 176.600 -0.071 0.000 0.983 253 E CA 0.857 57.217 56.400 -0.067 0.000 0.818 253 E CB -0.025 29.644 29.700 -0.052 0.000 0.758 253 E HN 0.548 nan 8.360 nan 0.000 0.467 254 K N 0.316 120.676 120.400 -0.067 0.000 2.400 254 K HA 0.108 4.428 4.320 0.000 0.000 0.194 254 K C 0.579 177.130 176.600 -0.082 0.000 1.033 254 K CA -0.159 56.089 56.287 -0.065 0.000 1.021 254 K CB 0.297 32.765 32.500 -0.053 0.000 0.808 254 K HN 0.095 nan 8.250 nan 0.000 0.505 255 L N 2.932 124.094 121.223 -0.102 0.000 2.562 255 L HA 0.021 4.361 4.340 0.000 0.000 0.271 255 L C -0.637 176.106 176.870 -0.212 0.000 1.167 255 L CA 0.237 54.992 54.840 -0.142 0.000 0.917 255 L CB 0.552 42.504 42.059 -0.179 0.000 1.187 255 L HN -0.168 nan 8.230 nan 0.000 0.482 256 V N 5.018 124.815 119.914 -0.195 0.000 2.406 256 V HA 0.225 4.345 4.120 0.000 0.000 0.272 256 V C 0.796 176.635 176.094 -0.425 0.000 1.043 256 V CA -0.446 61.713 62.300 -0.235 0.000 0.915 256 V CB 1.330 33.075 31.823 -0.129 0.000 0.988 256 V HN 0.915 nan 8.190 nan 0.000 0.466 257 T N 2.115 116.282 114.554 -0.646 0.000 2.910 257 T HA 0.944 5.295 4.350 0.000 0.000 0.279 257 T C 0.128 174.450 174.700 -0.630 0.000 0.989 257 T CA -0.169 61.184 62.100 -1.244 0.000 0.968 257 T CB 2.053 69.874 68.868 -1.746 0.000 1.135 257 T HN 1.199 nan 8.240 nan 0.000 0.562 258 G N -0.002 108.536 108.800 -0.436 0.000 2.328 258 G HA2 0.533 4.494 3.960 0.000 0.000 0.295 258 G HA3 0.533 4.494 3.960 0.000 0.000 0.295 258 G C -3.355 171.706 174.900 0.269 0.000 1.413 258 G CA -1.060 44.028 45.100 -0.020 0.000 0.817 258 G HN 0.728 nan 8.290 nan 0.000 0.546 259 P HA 0.290 nan 4.420 nan 0.000 0.269 259 P C 0.426 177.810 177.300 0.140 0.000 1.209 259 P CA 0.076 63.276 63.100 0.166 0.000 0.776 259 P CB 1.134 32.884 31.700 0.083 0.000 0.876 260 S N 1.869 117.610 115.700 0.068 0.000 2.565 260 S HA 0.201 4.671 4.470 0.000 0.000 0.276 260 S C 1.312 175.896 174.600 -0.028 0.000 1.326 260 S CA -0.666 57.519 58.200 -0.025 0.000 1.045 260 S CB 0.395 63.503 63.200 -0.153 0.000 0.918 260 S HN 0.361 nan 8.310 nan 0.000 0.505 261 L N 0.539 121.738 121.223 -0.041 0.000 2.168 261 L HA 0.343 4.683 4.340 0.000 0.000 0.203 261 L C 1.366 178.198 176.870 -0.064 0.000 1.078 261 L CA 0.812 55.628 54.840 -0.040 0.000 0.780 261 L CB -0.086 41.951 42.059 -0.036 0.000 0.939 261 L HN 0.738 nan 8.230 nan 0.000 0.451 262 E N 0.304 120.445 120.200 -0.098 0.000 2.356 262 E HA 0.334 4.684 4.350 0.000 0.000 0.275 262 E C -1.556 174.946 176.600 -0.163 0.000 0.904 262 E CA -0.510 55.825 56.400 -0.109 0.000 0.757 262 E CB 2.859 32.501 29.700 -0.096 0.000 1.232 262 E HN -0.131 nan 8.360 nan 0.000 0.442 263 K N 1.537 121.852 120.400 -0.140 0.000 2.535 263 K HA 0.481 4.801 4.320 0.000 0.000 0.250 263 K C -1.689 174.854 176.600 -0.095 0.000 0.948 263 K CA -0.384 55.800 56.287 -0.172 0.000 0.796 263 K CB 1.405 33.811 32.500 -0.157 0.000 1.216 263 K HN 0.543 nan 8.250 nan 0.000 0.432 264 S N 3.486 119.139 115.700 -0.079 0.000 2.565 264 S HA 0.572 5.042 4.470 0.000 0.000 0.269 264 S C -1.004 173.611 174.600 0.024 0.000 1.153 264 S CA -0.981 57.210 58.200 -0.015 0.000 0.835 264 S CB 0.806 64.008 63.200 0.003 0.000 1.122 264 S HN 0.471 nan 8.310 nan 0.000 0.462 265 I N 1.584 122.178 120.570 0.040 0.000 2.378 265 I HA 0.673 4.843 4.170 0.000 0.000 0.291 265 I C -0.081 176.085 176.117 0.083 0.000 0.992 265 I CA -0.914 60.427 61.300 0.068 0.000 1.154 265 I CB 1.741 39.762 38.000 0.035 0.000 1.315 265 I HN 0.932 nan 8.210 nan 0.000 0.448 266 A N 8.146 131.036 122.820 0.116 0.000 2.311 266 A HA 0.781 5.102 4.320 0.000 0.000 0.306 266 A C -2.703 174.884 177.584 0.005 0.000 1.189 266 A CA -1.579 50.490 52.037 0.053 0.000 0.791 266 A CB 0.823 19.848 19.000 0.041 0.000 1.172 266 A HN 0.352 nan 8.150 nan 0.000 0.481 267 P HA 0.380 nan 4.420 nan 0.000 0.274 267 P C -0.796 176.427 177.300 -0.128 0.000 1.237 267 P CA -0.237 62.841 63.100 -0.036 0.000 0.793 267 P CB 0.561 32.247 31.700 -0.024 0.000 0.977 268 L N 2.759 123.905 121.223 -0.128 0.000 2.307 268 L HA 0.577 4.917 4.340 0.000 0.000 0.282 268 L C 0.658 177.541 176.870 0.021 0.000 1.051 268 L CA 0.309 55.039 54.840 -0.184 0.000 0.804 268 L CB 0.523 42.398 42.059 -0.307 0.000 1.197 268 L HN 0.353 nan 8.230 nan 0.000 0.431 269 R N 1.306 121.813 120.500 0.012 0.000 2.680 269 R HA 0.704 5.044 4.340 0.000 0.000 0.269 269 R C -1.591 174.783 176.300 0.124 0.000 1.026 269 R CA -0.463 55.677 56.100 0.066 0.000 0.889 269 R CB 1.921 32.135 30.300 -0.144 0.000 1.241 269 R HN 0.580 nan 8.270 nan 0.000 0.463 270 S N 2.580 118.381 115.700 0.167 0.000 2.502 270 S HA 0.669 5.139 4.470 0.000 0.000 0.304 270 S C -1.711 173.000 174.600 0.183 0.000 1.097 270 S CA -0.471 57.833 58.200 0.173 0.000 1.045 270 S CB 1.043 64.377 63.200 0.224 0.000 1.019 270 S HN 0.438 nan 8.310 nan 0.000 0.481 271 F N 3.201 123.140 119.950 -0.020 0.000 2.604 271 F HA 0.667 5.194 4.527 0.000 0.000 0.316 271 F C -1.777 174.036 175.800 0.021 0.000 1.136 271 F CA -0.450 57.568 58.000 0.030 0.000 0.989 271 F CB 1.075 40.096 39.000 0.034 0.000 1.258 271 F HN 0.351 nan 8.300 nan 0.000 0.451 272 V N 5.869 125.525 119.914 -0.430 0.000 2.808 272 V HA 0.669 4.789 4.120 0.000 0.000 0.308 272 V C -1.002 174.929 176.094 -0.271 0.000 1.099 272 V CA -0.851 61.260 62.300 -0.316 0.000 0.920 272 V CB 1.839 33.282 31.823 -0.633 0.000 1.014 272 V HN 0.774 nan 8.190 nan 0.000 0.425 273 V N 0.972 120.824 119.914 -0.102 0.000 2.715 273 V HA 0.820 4.940 4.120 0.000 0.000 0.310 273 V C -0.652 175.527 176.094 0.141 0.000 1.054 273 V CA -0.587 61.721 62.300 0.014 0.000 0.928 273 V CB 2.021 33.871 31.823 0.045 0.000 1.007 273 V HN 0.934 nan 8.190 nan 0.000 0.437 274 E N 4.529 124.864 120.200 0.225 0.000 2.263 274 E HA 0.490 4.840 4.350 0.000 0.000 0.268 274 E C -2.806 173.882 176.600 0.147 0.000 0.884 274 E CA -1.725 54.799 56.400 0.207 0.000 0.766 274 E CB 3.313 33.199 29.700 0.311 0.000 1.196 274 E HN 0.675 nan 8.360 nan 0.000 0.416 275 P HA 0.196 nan 4.420 nan 0.000 0.293 275 P C -0.114 177.254 177.300 0.113 0.000 1.304 275 P CA -0.386 62.779 63.100 0.108 0.000 0.767 275 P CB 1.009 32.771 31.700 0.104 0.000 1.247 276 M N -1.093 118.588 119.600 0.135 0.000 2.560 276 M HA 0.143 4.623 4.480 0.000 0.000 0.297 276 M C 0.491 176.939 176.300 0.248 0.000 1.201 276 M CA 0.226 55.636 55.300 0.182 0.000 0.973 276 M CB -0.023 32.684 32.600 0.178 0.000 1.401 276 M HN 0.330 nan 8.290 nan 0.000 0.497 277 Q N -0.955 118.945 119.800 0.167 0.000 2.534 277 Q HA 0.481 4.821 4.340 0.000 0.000 0.290 277 Q C -1.344 174.687 176.000 0.051 0.000 0.991 277 Q CA -1.036 54.799 55.803 0.053 0.000 0.783 277 Q CB 1.970 30.733 28.738 0.042 0.000 1.470 277 Q HN 0.239 nan 8.270 nan 0.000 0.406 278 H N -0.496 118.459 119.070 -0.192 0.000 3.287 278 H HA 0.449 5.005 4.556 0.000 0.000 0.329 278 H C 0.191 175.411 175.328 -0.180 0.000 1.130 278 H CA 1.011 56.979 56.048 -0.134 0.000 1.593 278 H CB 0.896 30.603 29.762 -0.091 0.000 1.916 278 H HN 1.131 nan 8.280 nan 0.000 0.503 279 G N 4.200 112.723 108.800 -0.463 0.000 2.565 279 G HA2 -0.354 3.607 3.960 0.000 0.000 0.295 279 G HA3 -0.354 3.607 3.960 0.000 0.000 0.295 279 G C 0.829 175.539 174.900 -0.316 0.000 1.165 279 G CA 0.309 45.172 45.100 -0.395 0.000 0.977 279 G HN 0.575 nan 8.290 nan 0.000 0.546 280 R N 0.019 120.384 120.500 -0.225 0.000 2.310 280 R HA 0.247 4.587 4.340 0.000 0.000 0.202 280 R C 0.807 176.989 176.300 -0.196 0.000 0.933 280 R CA 0.170 56.230 56.100 -0.066 0.000 1.054 280 R CB -0.470 29.852 30.300 0.037 0.000 0.985 280 R HN 0.446 nan 8.270 nan 0.000 0.489 281 L N 0.719 121.717 121.223 -0.376 0.000 2.282 281 L HA 0.441 4.781 4.340 0.000 0.000 0.288 281 L C -1.158 175.384 176.870 -0.547 0.000 1.033 281 L CA -0.333 54.341 54.840 -0.277 0.000 0.807 281 L CB 0.608 42.609 42.059 -0.096 0.000 1.209 281 L HN -0.188 nan 8.230 nan 0.000 0.423 282 F N 5.558 125.500 119.950 -0.014 0.000 2.493 282 F HA 0.525 5.052 4.527 0.000 0.000 0.329 282 F C -0.409 175.389 175.800 -0.002 0.000 1.126 282 F CA -0.690 57.267 58.000 -0.071 0.000 0.937 282 F CB 1.377 40.151 39.000 -0.377 0.000 1.146 282 F HN 0.232 nan 8.300 nan 0.000 0.442 283 L N 3.573 124.947 121.223 0.252 0.000 2.334 283 L HA 0.859 5.199 4.340 0.000 0.000 0.277 283 L C -0.006 177.012 176.870 0.246 0.000 1.075 283 L CA -0.755 54.193 54.840 0.180 0.000 0.804 283 L CB 1.321 43.453 42.059 0.123 0.000 1.174 283 L HN 0.763 nan 8.230 nan 0.000 0.438 284 A N 1.740 124.638 122.820 0.129 0.000 2.475 284 A HA 0.844 5.165 4.320 0.000 0.000 0.301 284 A C 0.139 177.710 177.584 -0.021 0.000 1.059 284 A CA 0.117 52.230 52.037 0.126 0.000 0.710 284 A CB 1.517 20.606 19.000 0.150 0.000 1.288 284 A HN 0.994 nan 8.150 nan 0.000 0.408 285 G N 1.375 110.126 108.800 -0.082 0.000 2.547 285 G HA2 -0.248 3.712 3.960 0.000 0.000 0.271 285 G HA3 -0.248 3.712 3.960 0.000 0.000 0.271 285 G C 0.353 175.012 174.900 -0.403 0.000 1.209 285 G CA 0.816 45.825 45.100 -0.152 0.000 0.959 285 G HN 0.827 nan 8.290 nan 0.000 0.563 286 D N 0.876 121.182 120.400 -0.156 0.000 2.311 286 D HA 0.175 4.816 4.640 0.000 0.000 0.212 286 D C 2.590 178.840 176.300 -0.083 0.000 0.972 286 D CA 1.886 55.831 54.000 -0.093 0.000 0.887 286 D CB -0.548 40.252 40.800 -0.001 0.000 0.915 286 D HN 0.853 nan 8.370 nan 0.000 0.497 287 A N 0.233 122.983 122.820 -0.117 0.000 1.969 287 A HA 0.097 4.417 4.320 0.000 0.000 0.218 287 A C 2.136 179.687 177.584 -0.055 0.000 1.169 287 A CA 1.701 53.679 52.037 -0.098 0.000 0.635 287 A CB -0.143 18.819 19.000 -0.065 0.000 0.810 287 A HN 0.234 nan 8.150 nan 0.000 0.445 288 A N -1.286 121.465 122.820 -0.115 0.000 2.197 288 A HA 0.470 4.791 4.320 0.000 0.000 0.210 288 A C 0.545 178.227 177.584 0.164 0.000 1.180 288 A CA 0.883 52.923 52.037 0.006 0.000 0.846 288 A CB -0.011 18.975 19.000 -0.022 0.000 0.884 288 A HN 0.863 nan 8.150 nan 0.000 0.487 289 H N -2.772 116.448 119.070 0.251 0.000 3.068 289 H HA 0.694 5.250 4.556 0.000 0.000 0.342 289 H C -1.520 173.905 175.328 0.161 0.000 1.284 289 H CA -1.361 54.841 56.048 0.257 0.000 1.181 289 H CB 0.300 30.069 29.762 0.011 0.000 1.898 289 H HN -0.075 nan 8.280 nan 0.000 0.540 290 I N 2.273 123.033 120.570 0.318 0.000 2.647 290 I HA 0.533 4.703 4.170 0.000 0.000 0.295 290 I C -0.254 175.899 176.117 0.060 0.000 1.078 290 I CA -1.005 60.355 61.300 0.100 0.000 1.048 290 I CB 1.946 39.870 38.000 -0.126 0.000 1.239 290 I HN 0.734 nan 8.210 nan 0.000 0.421 291 V N 3.277 123.193 119.914 0.002 0.000 2.914 291 V HA 0.724 4.844 4.120 0.000 0.000 0.314 291 V C -2.693 173.340 176.094 -0.101 0.000 1.084 291 V CA -2.133 60.155 62.300 -0.020 0.000 0.963 291 V CB 1.869 33.676 31.823 -0.026 0.000 1.025 291 V HN 0.537 nan 8.190 nan 0.000 0.432 292 P HA 0.300 nan 4.420 nan 0.000 0.274 292 P C -2.213 174.859 177.300 -0.381 0.000 1.231 292 P CA -1.537 61.358 63.100 -0.341 0.000 0.790 292 P CB 0.531 31.931 31.700 -0.500 0.000 0.951 293 P HA -0.106 nan 4.420 nan 0.000 0.230 293 P C 1.096 178.249 177.300 -0.244 0.000 1.158 293 P CA 1.104 63.886 63.100 -0.530 0.000 0.769 293 P CB -0.578 30.648 31.700 -0.790 0.000 0.807 294 T N -0.324 114.115 114.554 -0.193 0.000 2.721 294 T HA -0.149 4.201 4.350 0.000 0.000 0.268 294 T C 1.989 176.793 174.700 0.174 0.000 1.038 294 T CA 1.935 64.156 62.100 0.201 0.000 1.145 294 T CB -1.047 67.803 68.868 -0.030 0.000 0.858 294 T HN 0.274 nan 8.240 nan 0.000 0.459 295 G N -0.095 108.716 108.800 0.018 0.000 3.189 295 G HA2 0.429 4.389 3.960 0.000 0.000 0.225 295 G HA3 0.429 4.389 3.960 0.000 0.000 0.225 295 G C 0.776 175.737 174.900 0.103 0.000 1.159 295 G CA 0.205 45.356 45.100 0.086 0.000 0.763 295 G HN 0.806 nan 8.290 nan 0.000 0.549 296 A N 0.107 122.986 122.820 0.099 0.000 2.745 296 A HA -0.165 4.155 4.320 0.000 0.000 0.296 296 A C 1.656 179.243 177.584 0.006 0.000 1.500 296 A CA 1.456 53.527 52.037 0.056 0.000 0.766 296 A CB -1.420 17.622 19.000 0.071 0.000 1.030 296 A HN 0.303 nan 8.150 nan 0.000 0.489 297 K N -1.032 119.376 120.400 0.013 0.000 2.354 297 K HA 0.137 4.457 4.320 0.000 0.000 0.194 297 K C 2.099 178.705 176.600 0.010 0.000 1.038 297 K CA 0.925 57.219 56.287 0.012 0.000 1.052 297 K CB -0.382 32.138 32.500 0.033 0.000 0.861 297 K HN 0.637 nan 8.250 nan 0.000 0.535 298 G N 2.205 111.012 108.800 0.011 0.000 2.587 298 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 298 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 298 G C 1.404 176.342 174.900 0.063 0.000 1.240 298 G CA 0.697 45.819 45.100 0.037 0.000 0.794 298 G HN 0.241 nan 8.290 nan 0.000 0.580 299 L N 1.171 122.424 121.223 0.051 0.000 2.191 299 L HA 0.015 4.355 4.340 0.000 0.000 0.212 299 L C 2.229 179.139 176.870 0.066 0.000 1.103 299 L CA 1.581 56.457 54.840 0.060 0.000 0.769 299 L CB -0.552 41.539 42.059 0.055 0.000 0.908 299 L HN 0.162 nan 8.230 nan 0.000 0.438 300 N N -0.861 117.871 118.700 0.054 0.000 2.270 300 N HA -0.084 4.656 4.740 0.000 0.000 0.181 300 N C 1.860 177.389 175.510 0.031 0.000 1.016 300 N CA 1.101 54.184 53.050 0.055 0.000 0.870 300 N CB -0.038 38.474 38.487 0.040 0.000 0.979 300 N HN 0.395 nan 8.380 nan 0.000 0.431 301 L N 0.741 121.975 121.223 0.020 0.000 2.109 301 L HA -0.006 4.334 4.340 0.000 0.000 0.207 301 L C 2.434 179.358 176.870 0.089 0.000 1.086 301 L CA 0.567 55.397 54.840 -0.017 0.000 0.760 301 L CB -0.371 41.627 42.059 -0.102 0.000 0.910 301 L HN 0.074 nan 8.230 nan 0.000 0.437 302 A N 0.212 123.118 122.820 0.144 0.000 1.908 302 A HA -0.223 4.097 4.320 0.000 0.000 0.218 302 A C 2.511 180.150 177.584 0.092 0.000 1.181 302 A CA 1.850 53.962 52.037 0.126 0.000 0.627 302 A CB -0.670 18.385 19.000 0.092 0.000 0.818 302 A HN 0.413 nan 8.150 nan 0.000 0.445 303 A N 0.318 123.188 122.820 0.083 0.000 1.877 303 A HA -0.106 4.214 4.320 0.000 0.000 0.216 303 A C 2.509 180.142 177.584 0.081 0.000 1.186 303 A CA 2.447 54.547 52.037 0.105 0.000 0.620 303 A CB -1.025 18.064 19.000 0.148 0.000 0.822 303 A HN 0.982 nan 8.150 nan 0.000 0.443 304 S N 0.057 115.714 115.700 -0.071 0.000 2.402 304 S HA -0.153 4.318 4.470 0.000 0.000 0.229 304 S C 1.364 175.878 174.600 -0.145 0.000 1.021 304 S CA 1.339 59.314 58.200 -0.376 0.000 0.974 304 S CB -0.451 62.277 63.200 -0.786 0.000 0.800 304 S HN 0.498 nan 8.310 nan 0.000 0.484 305 D N 1.677 122.074 120.400 -0.005 0.000 2.097 305 D HA -0.001 4.639 4.640 0.000 0.000 0.197 305 D C 2.136 178.560 176.300 0.207 0.000 0.984 305 D CA 0.880 54.950 54.000 0.116 0.000 0.826 305 D CB -0.601 40.318 40.800 0.199 0.000 0.973 305 D HN 0.292 nan 8.370 nan 0.000 0.460 306 V N 0.560 120.564 119.914 0.150 0.000 2.295 306 V HA -0.223 3.897 4.120 0.000 0.000 0.246 306 V C 2.552 178.756 176.094 0.182 0.000 1.049 306 V CA 1.937 64.322 62.300 0.142 0.000 1.024 306 V CB -0.591 31.290 31.823 0.095 0.000 0.648 306 V HN 0.213 nan 8.190 nan 0.000 0.447 307 S N -0.634 115.182 115.700 0.193 0.000 2.383 307 S HA -0.218 4.253 4.470 0.000 0.000 0.229 307 S C 2.004 176.759 174.600 0.260 0.000 1.030 307 S CA 2.355 60.724 58.200 0.281 0.000 1.002 307 S CB -0.346 63.093 63.200 0.398 0.000 0.829 307 S HN 0.724 nan 8.310 nan 0.000 0.467 308 T N 2.427 117.092 114.554 0.185 0.000 2.770 308 T HA 0.034 4.385 4.350 0.000 0.000 0.263 308 T C 1.685 176.491 174.700 0.177 0.000 1.039 308 T CA 1.189 63.390 62.100 0.168 0.000 1.142 308 T CB -0.524 68.418 68.868 0.124 0.000 0.868 308 T HN 0.313 nan 8.240 nan 0.000 0.435 309 L N 0.825 122.172 121.223 0.207 0.000 2.079 309 L HA -0.054 4.286 4.340 0.000 0.000 0.210 309 L C 2.146 178.956 176.870 -0.101 0.000 1.081 309 L CA 1.663 56.438 54.840 -0.108 0.000 0.752 309 L CB -1.033 40.873 42.059 -0.256 0.000 0.896 309 L HN 0.331 nan 8.230 nan 0.000 0.433 310 Y N 0.696 120.955 120.300 -0.068 0.000 2.089 310 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 310 Y C 2.666 178.546 175.900 -0.033 0.000 1.139 310 Y CA 2.080 60.152 58.100 -0.046 0.000 1.123 310 Y CB -0.466 37.996 38.460 0.003 0.000 0.980 310 Y HN 0.145 nan 8.280 nan 0.000 0.493 311 R N 0.093 120.402 120.500 -0.318 0.000 2.127 311 R HA -0.161 4.180 4.340 0.000 0.000 0.238 311 R C 2.325 178.479 176.300 -0.244 0.000 1.134 311 R CA 1.768 57.650 56.100 -0.364 0.000 0.975 311 R CB -0.533 29.698 30.300 -0.116 0.000 0.865 311 R HN 0.422 nan 8.270 nan 0.000 0.447 312 L N 0.295 121.411 121.223 -0.178 0.000 2.072 312 L HA -0.140 4.201 4.340 0.000 0.000 0.205 312 L C 2.346 179.078 176.870 -0.230 0.000 1.079 312 L CA 1.046 55.779 54.840 -0.178 0.000 0.752 312 L CB -0.358 41.596 42.059 -0.175 0.000 0.906 312 L HN 0.192 nan 8.230 nan 0.000 0.436 313 L N -0.538 120.525 121.223 -0.267 0.000 2.141 313 L HA -0.215 4.125 4.340 0.000 0.000 0.209 313 L C 2.516 179.376 176.870 -0.017 0.000 1.094 313 L CA 0.866 55.597 54.840 -0.180 0.000 0.763 313 L CB -0.245 41.748 42.059 -0.110 0.000 0.908 313 L HN 0.291 nan 8.230 nan 0.000 0.437 314 L N -0.406 120.722 121.223 -0.157 0.000 2.046 314 L HA -0.222 4.118 4.340 0.000 0.000 0.208 314 L C 2.744 179.577 176.870 -0.061 0.000 1.077 314 L CA 1.371 56.126 54.840 -0.143 0.000 0.747 314 L CB -0.239 41.592 42.059 -0.381 0.000 0.896 314 L HN 0.273 nan 8.230 nan 0.000 0.432 315 K N -0.275 120.066 120.400 -0.100 0.000 2.025 315 K HA -0.123 4.197 4.320 0.000 0.000 0.207 315 K C 2.087 178.656 176.600 -0.051 0.000 1.049 315 K CA 1.317 57.564 56.287 -0.067 0.000 0.933 315 K CB -0.380 32.074 32.500 -0.077 0.000 0.714 315 K HN 0.311 nan 8.250 nan 0.000 0.438 316 A N 0.737 123.502 122.820 -0.092 0.000 1.892 316 A HA -0.217 4.104 4.320 0.000 0.000 0.218 316 A C 2.080 179.574 177.584 -0.150 0.000 1.188 316 A CA 1.685 53.633 52.037 -0.148 0.000 0.631 316 A CB -0.738 18.102 19.000 -0.266 0.000 0.822 316 A HN 0.291 nan 8.150 nan 0.000 0.447 317 Y N -1.537 118.764 120.300 0.001 0.000 2.163 317 Y HA 0.053 4.603 4.550 0.000 0.000 0.288 317 Y C 2.609 178.511 175.900 0.002 0.000 1.112 317 Y CA 1.480 59.592 58.100 0.021 0.000 1.104 317 Y CB -0.414 38.062 38.460 0.027 0.000 1.016 317 Y HN 0.187 nan 8.280 nan 0.000 0.497 318 R N 0.539 121.134 120.500 0.159 0.000 2.152 318 R HA -0.129 4.211 4.340 0.000 0.000 0.232 318 R C 0.958 177.282 176.300 0.041 0.000 1.117 318 R CA 1.713 57.858 56.100 0.077 0.000 0.981 318 R CB -0.010 30.314 30.300 0.040 0.000 0.870 318 R HN 0.438 nan 8.270 nan 0.000 0.451 319 E N -2.064 118.150 120.200 0.023 0.000 2.562 319 E HA 0.150 4.501 4.350 0.000 0.000 0.214 319 E C 0.487 177.086 176.600 -0.001 0.000 0.979 319 E CA 0.340 56.743 56.400 0.006 0.000 1.002 319 E CB 1.354 31.050 29.700 -0.007 0.000 1.048 319 E HN 0.506 nan 8.360 nan 0.000 0.488 320 G N 2.539 111.336 108.800 -0.005 0.000 2.189 320 G HA2 -0.372 3.589 3.960 0.000 0.000 0.267 320 G HA3 -0.372 3.589 3.960 0.000 0.000 0.267 320 G C 0.514 175.398 174.900 -0.027 0.000 0.975 320 G CA 0.205 45.295 45.100 -0.018 0.000 0.644 320 G HN 0.202 nan 8.290 nan 0.000 0.537 321 R N 0.873 121.355 120.500 -0.030 0.000 4.138 321 R HA 0.358 4.698 4.340 0.000 0.000 0.206 321 R C 1.891 178.167 176.300 -0.041 0.000 1.667 321 R CA 0.297 56.380 56.100 -0.028 0.000 1.481 321 R CB -0.053 30.232 30.300 -0.025 0.000 1.388 321 R HN 0.261 nan 8.270 nan 0.000 0.776 322 G N 1.502 110.281 108.800 -0.036 0.000 2.598 322 G HA2 -0.219 3.742 3.960 0.000 0.000 0.215 322 G HA3 -0.219 3.742 3.960 0.000 0.000 0.215 322 G C 1.304 176.206 174.900 0.004 0.000 1.131 322 G CA 0.041 45.125 45.100 -0.027 0.000 0.785 322 G HN 0.490 nan 8.290 nan 0.000 0.539 323 E N 0.981 121.185 120.200 0.006 0.000 2.347 323 E HA -0.035 4.315 4.350 0.000 0.000 0.196 323 E C 2.138 178.751 176.600 0.021 0.000 1.008 323 E CA 0.174 56.587 56.400 0.021 0.000 0.852 323 E CB -0.485 29.225 29.700 0.016 0.000 0.783 323 E HN 0.472 nan 8.360 nan 0.000 0.505 324 L N 0.479 121.702 121.223 -0.000 0.000 2.201 324 L HA -0.060 4.280 4.340 0.000 0.000 0.212 324 L C 2.562 179.440 176.870 0.013 0.000 1.105 324 L CA 0.566 55.406 54.840 0.000 0.000 0.775 324 L CB -0.532 41.513 42.059 -0.023 0.000 0.913 324 L HN 0.072 nan 8.230 nan 0.000 0.440 325 L N -0.408 120.813 121.223 -0.004 0.000 2.353 325 L HA -0.163 4.177 4.340 0.000 0.000 0.220 325 L C 2.530 179.513 176.870 0.188 0.000 1.133 325 L CA 0.716 55.567 54.840 0.017 0.000 0.798 325 L CB -0.446 41.570 42.059 -0.071 0.000 0.922 325 L HN 0.255 nan 8.230 nan 0.000 0.445 326 E N 0.417 120.703 120.200 0.143 0.000 2.268 326 E HA -0.126 4.224 4.350 0.000 0.000 0.195 326 E C 1.950 178.640 176.600 0.150 0.000 0.995 326 E CA 0.652 57.143 56.400 0.152 0.000 0.836 326 E CB 0.081 29.838 29.700 0.095 0.000 0.763 326 E HN 0.503 nan 8.360 nan 0.000 0.491 327 R N -0.349 120.225 120.500 0.124 0.000 2.323 327 R HA -0.060 4.280 4.340 0.000 0.000 0.198 327 R C 1.833 178.210 176.300 0.129 0.000 0.988 327 R CA 0.029 56.188 56.100 0.099 0.000 1.041 327 R CB -0.215 30.120 30.300 0.059 0.000 0.926 327 R HN 0.203 nan 8.270 nan 0.000 0.476 328 Y N 1.921 122.260 120.300 0.066 0.000 2.053 328 Y HA -0.294 4.256 4.550 0.000 0.000 0.277 328 Y C 2.288 178.236 175.900 0.079 0.000 1.159 328 Y CA 1.908 60.050 58.100 0.069 0.000 1.125 328 Y CB -0.387 38.154 38.460 0.136 0.000 0.969 328 Y HN -0.091 nan 8.280 nan 0.000 0.492 329 S N 0.369 116.071 115.700 0.003 0.000 2.383 329 S HA -0.227 4.243 4.470 0.000 0.000 0.229 329 S C 2.216 176.761 174.600 -0.092 0.000 1.030 329 S CA 1.095 59.234 58.200 -0.101 0.000 1.002 329 S CB -0.849 62.389 63.200 0.063 0.000 0.829 329 S HN 0.652 nan 8.310 nan 0.000 0.467 330 A N 1.376 124.179 122.820 -0.029 0.000 1.897 330 A HA 0.032 4.352 4.320 0.000 0.000 0.215 330 A C 2.060 179.615 177.584 -0.048 0.000 1.181 330 A CA 0.967 52.993 52.037 -0.018 0.000 0.620 330 A CB -0.617 18.389 19.000 0.009 0.000 0.821 330 A HN 0.459 nan 8.150 nan 0.000 0.443 331 I N -0.526 120.004 120.570 -0.067 0.000 2.113 331 I HA -0.343 3.827 4.170 0.000 0.000 0.238 331 I C 2.603 178.643 176.117 -0.130 0.000 1.070 331 I CA 1.364 62.619 61.300 -0.075 0.000 1.332 331 I CB -0.690 37.278 38.000 -0.053 0.000 1.044 331 I HN 0.370 nan 8.210 nan 0.000 0.402 332 C N 0.847 120.004 119.300 -0.239 0.000 2.398 332 C HA -0.188 4.272 4.460 0.000 0.000 0.276 332 C C 2.791 177.666 174.990 -0.191 0.000 1.222 332 C CA 0.806 59.659 59.018 -0.274 0.000 1.746 332 C CB -1.135 26.317 27.740 -0.479 0.000 2.039 332 C HN 0.452 nan 8.230 nan 0.000 0.470 333 L N 0.057 121.194 121.223 -0.142 0.000 2.127 333 L HA -0.192 4.148 4.340 0.000 0.000 0.211 333 L C 2.826 179.696 176.870 0.001 0.000 1.089 333 L CA 1.482 56.277 54.840 -0.075 0.000 0.757 333 L CB -0.588 41.482 42.059 0.018 0.000 0.899 333 L HN 0.364 nan 8.230 nan 0.000 0.434 334 R N -0.484 120.011 120.500 -0.008 0.000 2.083 334 R HA -0.199 4.142 4.340 0.000 0.000 0.237 334 R C 2.469 178.768 176.300 -0.001 0.000 1.137 334 R CA 1.675 57.785 56.100 0.016 0.000 0.951 334 R CB -0.324 29.972 30.300 -0.008 0.000 0.851 334 R HN 0.260 nan 8.270 nan 0.000 0.434 335 R N 0.630 121.091 120.500 -0.064 0.000 2.090 335 R HA -0.047 4.293 4.340 0.000 0.000 0.228 335 R C 2.216 178.445 176.300 -0.118 0.000 1.110 335 R CA 1.131 57.177 56.100 -0.089 0.000 0.973 335 R CB -0.133 30.078 30.300 -0.149 0.000 0.869 335 R HN 0.172 nan 8.270 nan 0.000 0.440 336 I N -0.726 119.726 120.570 -0.196 0.000 2.127 336 I HA -0.311 3.859 4.170 0.000 0.000 0.241 336 I C 1.815 177.766 176.117 -0.276 0.000 1.075 336 I CA 1.574 62.669 61.300 -0.342 0.000 1.334 336 I CB -0.303 37.389 38.000 -0.513 0.000 1.040 336 I HN 0.325 nan 8.210 nan 0.000 0.405 337 W N 1.240 122.458 121.300 -0.137 0.000 2.374 337 W HA -0.173 4.487 4.660 0.000 0.000 0.288 337 W C 2.601 179.088 176.519 -0.054 0.000 1.218 337 W CA 0.851 58.126 57.345 -0.117 0.000 1.245 337 W CB -0.077 29.291 29.460 -0.154 0.000 1.126 337 W HN -0.025 nan 8.180 nan 0.000 0.545 338 K N -0.334 120.170 120.400 0.172 0.000 2.097 338 K HA -0.090 4.230 4.320 0.000 0.000 0.205 338 K C 2.194 178.892 176.600 0.162 0.000 1.050 338 K CA 1.270 57.642 56.287 0.142 0.000 0.938 338 K CB -0.393 32.150 32.500 0.073 0.000 0.718 338 K HN 0.090 nan 8.250 nan 0.000 0.442 339 A N 1.368 124.243 122.820 0.092 0.000 1.968 339 A HA -0.123 4.197 4.320 0.000 0.000 0.217 339 A C 1.835 179.517 177.584 0.163 0.000 1.169 339 A CA 1.111 53.222 52.037 0.123 0.000 0.638 339 A CB -0.134 18.869 19.000 0.005 0.000 0.812 339 A HN 0.145 nan 8.150 nan 0.000 0.446 340 E N -0.185 120.072 120.200 0.095 0.000 2.072 340 E HA -0.185 4.166 4.350 0.000 0.000 0.191 340 E C 2.193 178.985 176.600 0.320 0.000 0.985 340 E CA 0.903 57.379 56.400 0.127 0.000 0.801 340 E CB -0.327 29.373 29.700 0.000 0.000 0.750 340 E HN 0.615 nan 8.360 nan 0.000 0.452 341 R N 0.021 120.741 120.500 0.368 0.000 2.081 341 R HA -0.138 4.202 4.340 0.000 0.000 0.235 341 R C 2.297 178.945 176.300 0.580 0.000 1.131 341 R CA 0.999 57.393 56.100 0.490 0.000 0.960 341 R CB -0.351 30.158 30.300 0.349 0.000 0.856 341 R HN 0.117 nan 8.270 nan 0.000 0.436 342 F N 1.220 121.337 119.950 0.278 0.000 2.146 342 F HA -0.096 4.431 4.527 0.000 0.000 0.298 342 F C 2.190 178.137 175.800 0.245 0.000 1.096 342 F CA 1.596 59.737 58.000 0.234 0.000 1.275 342 F CB -0.319 38.758 39.000 0.130 0.000 1.008 342 F HN -0.056 nan 8.300 nan 0.000 0.480 343 S N -0.374 115.359 115.700 0.055 0.000 2.383 343 S HA -0.216 4.254 4.470 0.000 0.000 0.227 343 S C 1.602 176.160 174.600 -0.069 0.000 1.026 343 S CA 1.185 59.325 58.200 -0.099 0.000 0.981 343 S CB -0.945 62.262 63.200 0.012 0.000 0.818 343 S HN 0.739 nan 8.310 nan 0.000 0.472 344 W N 1.232 122.539 121.300 0.011 0.000 2.355 344 W HA -0.138 4.523 4.660 0.000 0.000 0.309 344 W C 1.972 178.531 176.519 0.067 0.000 1.206 344 W CA 1.075 58.478 57.345 0.096 0.000 1.284 344 W CB -0.778 28.799 29.460 0.195 0.000 1.145 344 W HN 0.385 nan 8.180 nan 0.000 0.502 345 W N 1.135 122.027 121.300 -0.681 0.000 2.355 345 W HA -0.246 4.414 4.660 0.000 0.000 0.309 345 W C 2.373 178.497 176.519 -0.657 0.000 1.206 345 W CA 2.858 59.633 57.345 -0.951 0.000 1.284 345 W CB -0.735 28.418 29.460 -0.512 0.000 1.145 345 W HN -0.192 nan 8.180 nan 0.000 0.502 346 M N 0.183 119.451 119.600 -0.553 0.000 2.082 346 M HA -0.217 4.263 4.480 0.000 0.000 0.258 346 M C 1.840 177.805 176.300 -0.557 0.000 1.069 346 M CA 2.394 57.289 55.300 -0.675 0.000 1.102 346 M CB -1.831 30.402 32.600 -0.612 0.000 1.336 346 M HN 0.003 nan 8.290 nan 0.000 0.404 347 T N -0.022 114.278 114.554 -0.424 0.000 2.708 347 T HA -0.106 4.244 4.350 0.000 0.000 0.266 347 T C 2.116 176.763 174.700 -0.089 0.000 1.037 347 T CA 1.785 63.726 62.100 -0.265 0.000 1.146 347 T CB -0.260 68.340 68.868 -0.448 0.000 0.865 347 T HN 0.335 nan 8.240 nan 0.000 0.435 348 S N 0.610 116.134 115.700 -0.293 0.000 2.382 348 S HA -0.102 4.368 4.470 0.000 0.000 0.228 348 S C 2.304 176.749 174.600 -0.258 0.000 1.027 348 S CA 1.382 59.447 58.200 -0.227 0.000 0.991 348 S CB -0.322 62.466 63.200 -0.687 0.000 0.823 348 S HN 0.541 nan 8.310 nan 0.000 0.469 349 V N -1.057 118.499 119.914 -0.596 0.000 2.992 349 V HA 0.236 4.356 4.120 0.000 0.000 0.250 349 V C 1.639 177.541 176.094 -0.321 0.000 1.090 349 V CA 0.914 62.881 62.300 -0.555 0.000 1.101 349 V CB -0.623 30.622 31.823 -0.964 0.000 0.743 349 V HN 0.402 nan 8.190 nan 0.000 0.468 350 L N -0.581 120.479 121.223 -0.272 0.000 2.446 350 L HA 0.311 4.651 4.340 0.000 0.000 0.219 350 L C 0.845 177.625 176.870 -0.151 0.000 1.116 350 L CA 0.318 55.069 54.840 -0.149 0.000 0.844 350 L CB -0.388 41.599 42.059 -0.121 0.000 0.970 350 L HN 0.388 nan 8.230 nan 0.000 0.457 351 H N -0.675 118.279 119.070 -0.194 0.000 2.483 351 H HA 0.383 4.939 4.556 0.000 0.000 0.338 351 H C -0.188 175.036 175.328 -0.172 0.000 1.152 351 H CA -0.663 55.168 56.048 -0.361 0.000 1.264 351 H CB 1.077 30.285 29.762 -0.923 0.000 1.510 351 H HN -0.188 nan 8.280 nan 0.000 0.530 352 R N 2.342 122.780 120.500 -0.103 0.000 2.196 352 R HA 0.241 4.581 4.340 0.000 0.000 0.340 352 R C -1.540 174.818 176.300 0.097 0.000 1.043 352 R CA -0.231 55.903 56.100 0.057 0.000 0.883 352 R CB -0.374 29.948 30.300 0.037 0.000 1.078 352 R HN 0.352 nan 8.270 nan 0.000 0.462 353 F N 6.468 126.543 119.950 0.208 0.000 2.394 353 F HA 0.405 4.932 4.527 0.000 0.000 0.340 353 F C -1.282 174.635 175.800 0.195 0.000 1.105 353 F CA -2.020 56.157 58.000 0.294 0.000 1.124 353 F CB 0.932 40.076 39.000 0.241 0.000 1.145 353 F HN 0.519 nan 8.300 nan 0.000 0.505 354 P HA -0.045 nan 4.420 nan 0.000 0.272 354 P C -0.276 177.141 177.300 0.194 0.000 1.240 354 P CA -0.127 63.107 63.100 0.223 0.000 0.791 354 P CB 0.603 32.414 31.700 0.185 0.000 0.978 355 D N -0.612 119.872 120.400 0.141 0.000 2.740 355 D HA -0.159 4.482 4.640 0.000 0.000 0.231 355 D C -0.554 175.816 176.300 0.117 0.000 1.194 355 D CA 1.037 55.105 54.000 0.113 0.000 0.673 355 D CB -0.778 40.079 40.800 0.094 0.000 0.995 355 D HN 0.431 nan 8.370 nan 0.000 0.411 356 T N 0.968 115.597 114.554 0.124 0.000 2.771 356 T HA 0.385 4.735 4.350 0.000 0.000 0.281 356 T C -0.049 174.707 174.700 0.094 0.000 0.982 356 T CA -0.696 61.473 62.100 0.114 0.000 0.978 356 T CB 1.273 70.224 68.868 0.139 0.000 0.930 356 T HN 0.253 nan 8.240 nan 0.000 0.447 357 D N 3.829 124.285 120.400 0.094 0.000 2.358 357 D HA 0.368 5.008 4.640 0.000 0.000 0.244 357 D C 1.508 177.870 176.300 0.104 0.000 1.163 357 D CA -0.212 53.847 54.000 0.098 0.000 0.945 357 D CB 0.627 41.490 40.800 0.105 0.000 1.152 357 D HN 0.515 nan 8.370 nan 0.000 0.451 358 A N 1.018 123.899 122.820 0.103 0.000 1.917 358 A HA -0.197 4.123 4.320 0.000 0.000 0.219 358 A C 1.944 179.589 177.584 0.101 0.000 1.182 358 A CA 1.596 53.688 52.037 0.091 0.000 0.633 358 A CB -1.171 17.882 19.000 0.089 0.000 0.819 358 A HN 0.627 nan 8.150 nan 0.000 0.448 359 F N 1.436 121.400 119.950 0.024 0.000 2.046 359 F HA -0.197 4.330 4.527 0.000 0.000 0.297 359 F C 2.616 178.428 175.800 0.020 0.000 1.123 359 F CA 2.129 60.142 58.000 0.022 0.000 1.199 359 F CB -0.548 38.464 39.000 0.019 0.000 0.972 359 F HN 0.205 nan 8.300 nan 0.000 0.474 360 S N -0.001 115.710 115.700 0.018 0.000 2.383 360 S HA -0.271 4.199 4.470 0.000 0.000 0.229 360 S C 1.856 176.387 174.600 -0.115 0.000 1.030 360 S CA 1.540 59.697 58.200 -0.070 0.000 1.002 360 S CB -0.485 62.742 63.200 0.046 0.000 0.829 360 S HN 0.545 nan 8.310 nan 0.000 0.467 361 Q N 0.402 120.168 119.800 -0.057 0.000 2.050 361 Q HA -0.021 4.320 4.340 0.000 0.000 0.202 361 Q C 2.462 178.411 176.000 -0.086 0.000 0.980 361 Q CA 0.924 56.704 55.803 -0.039 0.000 0.840 361 Q CB -0.098 28.642 28.738 0.003 0.000 0.898 361 Q HN 0.260 nan 8.270 nan 0.000 0.424 362 R N 0.298 120.717 120.500 -0.135 0.000 2.092 362 R HA -0.076 4.264 4.340 0.000 0.000 0.231 362 R C 2.132 178.305 176.300 -0.212 0.000 1.119 362 R CA 0.842 56.852 56.100 -0.150 0.000 0.970 362 R CB -0.322 29.884 30.300 -0.156 0.000 0.864 362 R HN 0.319 nan 8.270 nan 0.000 0.440 363 I N 1.010 121.368 120.570 -0.353 0.000 2.252 363 I HA -0.259 3.912 4.170 0.000 0.000 0.245 363 I C 2.567 178.594 176.117 -0.151 0.000 1.102 363 I CA 1.189 62.308 61.300 -0.302 0.000 1.385 363 I CB -1.014 36.745 38.000 -0.401 0.000 1.064 363 I HN 0.272 nan 8.210 nan 0.000 0.414 364 Q N 0.694 120.407 119.800 -0.144 0.000 2.096 364 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 364 Q C 2.272 178.195 176.000 -0.129 0.000 0.982 364 Q CA 1.992 57.715 55.803 -0.132 0.000 0.850 364 Q CB -0.103 28.572 28.738 -0.106 0.000 0.901 364 Q HN 0.539 nan 8.270 nan 0.000 0.422 365 Q N -0.639 119.109 119.800 -0.088 0.000 2.079 365 Q HA -0.136 4.205 4.340 0.000 0.000 0.200 365 Q C 1.684 177.657 176.000 -0.046 0.000 0.974 365 Q CA 1.909 57.680 55.803 -0.052 0.000 0.840 365 Q CB 0.036 28.791 28.738 0.028 0.000 0.898 365 Q HN 0.397 nan 8.270 nan 0.000 0.430 366 T N 1.284 115.828 114.554 -0.017 0.000 2.867 366 T HA -0.098 4.252 4.350 0.000 0.000 0.268 366 T C 1.455 176.218 174.700 0.106 0.000 1.057 366 T CA 1.007 63.131 62.100 0.040 0.000 1.136 366 T CB -0.078 68.796 68.868 0.010 0.000 0.874 366 T HN 0.310 nan 8.240 nan 0.000 0.466 367 E N 1.197 121.450 120.200 0.089 0.000 2.038 367 E HA -0.064 4.286 4.350 0.000 0.000 0.195 367 E C 2.321 179.097 176.600 0.293 0.000 1.000 367 E CA 0.927 57.486 56.400 0.265 0.000 0.803 367 E CB -0.399 29.377 29.700 0.126 0.000 0.750 367 E HN 0.465 nan 8.360 nan 0.000 0.448 368 L N 0.769 121.948 121.223 -0.073 0.000 2.017 368 L HA -0.206 4.135 4.340 0.000 0.000 0.208 368 L C 2.460 179.211 176.870 -0.199 0.000 1.073 368 L CA 1.363 56.006 54.840 -0.327 0.000 0.745 368 L CB -0.501 40.930 42.059 -1.047 0.000 0.894 368 L HN 0.117 nan 8.230 nan 0.000 0.432 369 E N -0.798 119.342 120.200 -0.100 0.000 2.085 369 E HA -0.286 4.065 4.350 0.000 0.000 0.194 369 E C 1.988 178.683 176.600 0.158 0.000 0.994 369 E CA 1.772 58.275 56.400 0.172 0.000 0.801 369 E CB -0.244 29.592 29.700 0.227 0.000 0.743 369 E HN 0.439 nan 8.360 nan 0.000 0.453 370 Y N 0.187 120.538 120.300 0.085 0.000 2.109 370 Y HA -0.274 4.276 4.550 0.000 0.000 0.285 370 Y C 1.910 177.813 175.900 0.004 0.000 1.131 370 Y CA 1.590 59.705 58.100 0.026 0.000 1.121 370 Y CB -0.608 37.838 38.460 -0.023 0.000 0.987 370 Y HN 0.002 nan 8.280 nan 0.000 0.495 371 Y N -0.544 119.705 120.300 -0.084 0.000 2.256 371 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 371 Y C 1.959 177.790 175.900 -0.114 0.000 1.155 371 Y CA 1.142 59.163 58.100 -0.132 0.000 1.203 371 Y CB -0.335 38.241 38.460 0.194 0.000 0.980 371 Y HN 0.172 nan 8.280 nan 0.000 0.530 372 L N -1.510 119.770 121.223 0.095 0.000 2.591 372 L HA 0.170 4.510 4.340 0.000 0.000 0.228 372 L C 1.969 178.863 176.870 0.041 0.000 1.133 372 L CA 0.974 55.872 54.840 0.096 0.000 0.880 372 L CB -0.619 41.547 42.059 0.179 0.000 1.033 372 L HN 0.185 nan 8.230 nan 0.000 0.450 373 G N -2.473 106.297 108.800 -0.050 0.000 3.274 373 G HA2 0.080 4.041 3.960 0.000 0.000 0.250 373 G HA3 0.080 4.041 3.960 0.000 0.000 0.250 373 G C 0.351 175.169 174.900 -0.137 0.000 1.024 373 G CA 0.277 45.347 45.100 -0.051 0.000 0.840 373 G HN 0.234 nan 8.290 nan 0.000 0.522 374 S N 0.053 115.578 115.700 -0.291 0.000 2.451 374 S HA 0.361 4.831 4.470 0.000 0.000 0.301 374 S C 0.958 175.438 174.600 -0.200 0.000 1.116 374 S CA -0.427 57.584 58.200 -0.315 0.000 1.093 374 S CB 1.593 64.391 63.200 -0.669 0.000 1.017 374 S HN 0.080 nan 8.310 nan 0.000 0.482 375 E N 3.340 123.473 120.200 -0.111 0.000 2.153 375 E HA -0.119 4.231 4.350 0.000 0.000 0.194 375 E C 2.003 178.565 176.600 -0.064 0.000 0.988 375 E CA 1.405 57.766 56.400 -0.064 0.000 0.811 375 E CB -0.299 29.380 29.700 -0.036 0.000 0.746 375 E HN 0.773 nan 8.360 nan 0.000 0.466 376 A N 0.631 123.401 122.820 -0.084 0.000 1.930 376 A HA 0.027 4.347 4.320 0.000 0.000 0.215 376 A C 2.446 179.980 177.584 -0.084 0.000 1.176 376 A CA 1.468 53.470 52.037 -0.058 0.000 0.632 376 A CB -0.775 18.206 19.000 -0.031 0.000 0.819 376 A HN 0.318 nan 8.150 nan 0.000 0.445 377 G N 0.160 108.826 108.800 -0.223 0.000 2.446 377 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 377 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 377 G C 1.538 176.448 174.900 0.016 0.000 1.168 377 G CA 1.128 46.074 45.100 -0.257 0.000 0.771 377 G HN 0.420 nan 8.290 nan 0.000 0.551 378 L N 0.716 121.925 121.223 -0.023 0.000 2.083 378 L HA -0.015 4.325 4.340 0.000 0.000 0.209 378 L C 3.369 180.264 176.870 0.041 0.000 1.083 378 L CA 0.971 55.833 54.840 0.037 0.000 0.752 378 L CB -0.328 41.739 42.059 0.013 0.000 0.899 378 L HN 0.294 nan 8.230 nan 0.000 0.433 379 A N 0.065 122.894 122.820 0.015 0.000 1.972 379 A HA -0.204 4.116 4.320 0.000 0.000 0.219 379 A C 2.460 180.051 177.584 0.011 0.000 1.169 379 A CA 2.094 54.138 52.037 0.012 0.000 0.635 379 A CB -0.923 18.078 19.000 0.001 0.000 0.810 379 A HN 0.531 nan 8.150 nan 0.000 0.446 380 T N -1.554 113.015 114.554 0.026 0.000 2.821 380 T HA -0.055 4.296 4.350 0.000 0.000 0.267 380 T C 1.820 176.502 174.700 -0.029 0.000 1.046 380 T CA 1.425 63.529 62.100 0.006 0.000 1.139 380 T CB -0.522 68.379 68.868 0.054 0.000 0.871 380 T HN 0.339 nan 8.240 nan 0.000 0.454 381 I N 1.946 122.543 120.570 0.046 0.000 2.193 381 I HA -0.011 4.159 4.170 0.000 0.000 0.240 381 I C 3.258 179.411 176.117 0.059 0.000 1.084 381 I CA 1.040 62.424 61.300 0.140 0.000 1.365 381 I CB -0.735 37.410 38.000 0.243 0.000 1.064 381 I HN 0.320 nan 8.210 nan 0.000 0.410 382 A N 1.557 124.415 122.820 0.063 0.000 1.859 382 A HA -0.311 4.009 4.320 0.000 0.000 0.217 382 A C 2.247 179.842 177.584 0.019 0.000 1.198 382 A CA 2.473 54.548 52.037 0.063 0.000 0.629 382 A CB -1.082 17.948 19.000 0.049 0.000 0.830 382 A HN 0.660 nan 8.150 nan 0.000 0.446 383 E N -0.880 119.302 120.200 -0.030 0.000 2.160 383 E HA -0.225 4.126 4.350 0.000 0.000 0.195 383 E C 1.640 178.152 176.600 -0.146 0.000 0.991 383 E CA 1.352 57.718 56.400 -0.058 0.000 0.810 383 E CB -0.406 29.265 29.700 -0.048 0.000 0.742 383 E HN 0.574 nan 8.360 nan 0.000 0.466 384 N N -0.311 118.205 118.700 -0.308 0.000 2.300 384 N HA -0.108 4.632 4.740 0.000 0.000 0.179 384 N C 1.485 176.569 175.510 -0.710 0.000 1.016 384 N CA 0.878 53.530 53.050 -0.662 0.000 0.876 384 N CB -0.199 37.526 38.487 -1.271 0.000 0.979 384 N HN 0.274 nan 8.380 nan 0.000 0.432 385 Y N 1.843 121.831 120.300 -0.520 0.000 2.220 385 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 385 Y C 2.346 178.226 175.900 -0.033 0.000 1.129 385 Y CA 1.187 59.194 58.100 -0.155 0.000 1.161 385 Y CB -0.144 38.360 38.460 0.073 0.000 0.997 385 Y HN -0.094 nan 8.280 nan 0.000 0.522 386 V N -2.060 117.901 119.914 0.079 0.000 2.809 386 V HA 0.306 4.426 4.120 0.000 0.000 0.256 386 V C 0.881 176.972 176.094 -0.004 0.000 1.080 386 V CA 0.839 63.178 62.300 0.065 0.000 1.102 386 V CB -1.111 30.762 31.823 0.083 0.000 0.705 386 V HN 0.606 nan 8.190 nan 0.000 0.475 387 G N 0.474 109.243 108.800 -0.052 0.000 3.226 387 G HA2 0.068 4.028 3.960 0.000 0.000 0.685 387 G HA3 0.068 4.028 3.960 0.000 0.000 0.685 387 G C -1.082 173.817 174.900 -0.002 0.000 1.207 387 G CA -0.504 44.579 45.100 -0.028 0.000 0.877 387 G HN 0.306 nan 8.290 nan 0.000 0.585 388 L N 3.920 125.136 121.223 -0.012 0.000 2.439 388 L HA 0.438 4.778 4.340 0.000 0.000 0.269 388 L C -0.824 176.093 176.870 0.080 0.000 1.179 388 L CA -1.768 53.077 54.840 0.008 0.000 0.828 388 L CB -0.035 42.016 42.059 -0.013 0.000 1.106 388 L HN 0.565 nan 8.230 nan 0.000 0.467 389 P HA -0.101 nan 4.420 nan 0.000 0.264 389 P C -0.908 176.521 177.300 0.215 0.000 1.179 389 P CA 0.106 63.276 63.100 0.117 0.000 0.763 389 P CB 0.141 31.878 31.700 0.061 0.000 0.806 390 Y N 0.484 120.784 120.300 -0.000 0.000 2.346 390 Y HA 0.145 4.695 4.550 0.000 0.000 0.330 390 Y C 1.518 177.420 175.900 0.005 0.000 1.178 390 Y CA -0.580 57.523 58.100 0.005 0.000 1.331 390 Y CB 0.104 38.574 38.460 0.016 0.000 1.253 390 Y HN 0.459 nan 8.280 nan 0.000 0.529 391 E N 1.600 121.877 120.200 0.129 0.000 2.390 391 E HA 0.024 4.374 4.350 0.000 0.000 0.261 391 E C 0.431 177.080 176.600 0.083 0.000 1.076 391 E CA 0.009 56.453 56.400 0.073 0.000 0.905 391 E CB 0.777 30.491 29.700 0.024 0.000 0.984 391 E HN 0.806 nan 8.360 nan 0.000 0.427 392 E N 4.015 124.249 120.200 0.057 0.000 2.065 392 E HA 0.075 4.425 4.350 0.000 0.000 0.191 392 E C 0.349 176.969 176.600 0.033 0.000 0.960 392 E CA 0.536 56.965 56.400 0.048 0.000 0.824 392 E CB -0.617 29.104 29.700 0.035 0.000 0.793 392 E HN 0.517 nan 8.360 nan 0.000 0.459 393 I N -1.811 118.773 120.570 0.023 0.000 9.216 393 I HA -0.195 3.975 4.170 0.000 0.000 0.126 393 I C -0.497 175.626 176.117 0.009 0.000 1.859 393 I CA 0.649 61.958 61.300 0.015 0.000 2.053 393 I CB -0.618 37.391 38.000 0.016 0.000 3.960 393 I HN 0.486 nan 8.210 nan 0.000 0.174 394 E N 0.000 120.203 120.200 0.006 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.401 56.400 0.001 0.000 0.976 394 E CB 0.000 29.701 29.700 0.001 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440