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 1xrm_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SSYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VYRIMNGPNQ FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.639 176.600 0.064 0.000 1.382 4 E CA 0.000 56.433 56.400 0.055 0.000 0.976 4 E CB 0.000 29.731 29.700 0.052 0.000 0.812 5 c N 1.275 119.922 118.600 0.079 0.000 2.520 5 c HA 0.507 5.346 4.570 0.448 0.000 0.376 5 c C 1.006 175.138 174.090 0.070 0.000 1.268 5 c CA -0.531 55.854 56.329 0.094 0.000 2.414 5 c CB -0.435 42.154 42.510 0.132 0.000 2.521 5 c HN 0.552 nan 8.230 nan 0.000 0.618 6 I N 2.225 122.835 120.570 0.067 0.000 2.297 6 I HA 0.291 4.730 4.170 0.448 0.000 0.291 6 I C -0.002 176.104 176.117 -0.019 0.000 1.033 6 I CA 0.196 61.519 61.300 0.038 0.000 1.253 6 I CB 0.102 38.136 38.000 0.056 0.000 1.396 6 I HN 0.747 nan 8.210 nan 0.000 0.476 7 E N 5.906 126.065 120.200 -0.067 0.000 2.250 7 E HA 0.446 5.065 4.350 0.448 0.000 0.269 7 E C -0.946 175.467 176.600 -0.311 0.000 1.018 7 E CA -0.838 55.431 56.400 -0.217 0.000 0.873 7 E CB 1.396 31.062 29.700 -0.056 0.000 1.134 7 E HN 0.585 nan 8.360 nan 0.000 0.403 8 N N 0.392 118.721 118.700 -0.619 0.000 3.043 8 N HA 0.110 5.118 4.740 0.448 0.000 0.243 8 N C -2.204 173.065 175.510 -0.402 0.000 1.347 8 N CA -0.584 52.173 53.050 -0.488 0.000 0.896 8 N CB 0.905 39.073 38.487 -0.532 0.000 1.501 8 N HN 0.556 nan 8.380 nan 0.000 0.504 9 Y N 1.483 121.694 120.300 -0.148 0.000 2.747 9 Y HA 0.725 5.544 4.550 0.447 0.000 0.362 9 Y C -0.559 175.467 175.900 0.209 0.000 1.026 9 Y CA -0.526 57.616 58.100 0.070 0.000 1.135 9 Y CB 0.168 38.711 38.460 0.138 0.000 1.175 9 Y HN 0.680 nan 8.280 nan 0.000 0.643 10 A N 3.490 126.379 122.820 0.114 0.000 2.295 10 A HA 0.417 5.006 4.320 0.448 0.000 0.318 10 A C -0.625 176.883 177.584 -0.127 0.000 1.134 10 A CA -0.947 51.156 52.037 0.110 0.000 0.827 10 A CB 0.703 19.821 19.000 0.196 0.000 1.136 10 A HN 0.608 nan 8.150 nan 0.000 0.493 11 K N 0.985 121.159 120.400 -0.377 0.000 2.379 11 K HA 0.435 5.024 4.320 0.448 0.000 0.284 11 K C -1.346 175.054 176.600 -0.334 0.000 1.044 11 K CA 0.090 55.965 56.287 -0.688 0.000 0.974 11 K CB 0.309 32.307 32.500 -0.837 0.000 0.962 11 K HN 0.391 nan 8.250 nan 0.000 0.474 12 V N 5.044 124.799 119.914 -0.266 0.000 2.569 12 V HA 0.109 4.498 4.120 0.448 0.000 0.301 12 V C -0.090 175.919 176.094 -0.140 0.000 1.044 12 V CA -0.856 61.328 62.300 -0.192 0.000 0.874 12 V CB 1.203 32.918 31.823 -0.179 0.000 1.002 12 V HN 1.064 nan 8.190 nan 0.000 0.424 13 N N 3.604 122.221 118.700 -0.138 0.000 2.725 13 N HA -0.207 4.802 4.740 0.448 0.000 0.249 13 N C 0.959 176.454 175.510 -0.026 0.000 1.103 13 N CA 2.104 55.096 53.050 -0.095 0.000 0.707 13 N CB -0.936 37.469 38.487 -0.137 0.000 1.043 13 N HN 1.635 nan 8.380 nan 0.000 0.553 14 G N -1.455 107.309 108.800 -0.059 0.000 2.475 14 G HA2 -0.257 3.972 3.960 0.448 0.000 0.209 14 G HA3 -0.257 3.972 3.960 0.448 0.000 0.209 14 G C 0.260 175.137 174.900 -0.038 0.000 1.127 14 G CA 0.130 45.216 45.100 -0.024 0.000 0.681 14 G HN 1.070 nan 8.290 nan 0.000 0.517 15 I N -1.723 118.847 120.570 0.001 0.000 2.607 15 I HA 0.775 5.214 4.170 0.448 0.000 0.305 15 I C -0.025 176.043 176.117 -0.082 0.000 0.995 15 I CA -1.724 59.601 61.300 0.041 0.000 1.148 15 I CB 1.262 39.364 38.000 0.169 0.000 1.323 15 I HN 0.010 nan 8.210 nan 0.000 0.461 16 Y N 4.958 125.223 120.300 -0.059 0.000 2.537 16 Y HA 0.321 5.139 4.550 0.448 0.000 0.339 16 Y C 0.317 176.036 175.900 -0.301 0.000 1.066 16 Y CA 0.024 57.951 58.100 -0.288 0.000 1.357 16 Y CB 0.236 38.385 38.460 -0.518 0.000 1.175 16 Y HN 0.292 nan 8.280 nan 0.000 0.525 17 I N 3.807 124.300 120.570 -0.128 0.000 2.607 17 I HA 0.158 4.597 4.170 0.448 0.000 0.305 17 I C -0.605 175.580 176.117 0.114 0.000 0.995 17 I CA -1.499 59.840 61.300 0.065 0.000 1.148 17 I CB 1.582 39.668 38.000 0.144 0.000 1.323 17 I HN 0.478 nan 8.210 nan 0.000 0.461 18 Y N 6.436 126.841 120.300 0.175 0.000 2.331 18 Y HA 0.522 5.340 4.550 0.447 0.000 0.338 18 Y C -1.095 174.938 175.900 0.222 0.000 0.992 18 Y CA -0.644 57.571 58.100 0.191 0.000 1.121 18 Y CB 0.879 39.476 38.460 0.228 0.000 1.184 18 Y HN 0.424 nan 8.280 nan 0.000 0.469 19 Y N 2.987 122.932 120.300 -0.592 0.000 2.553 19 Y HA 0.670 5.488 4.550 0.447 0.000 0.347 19 Y C -1.616 173.922 175.900 -0.603 0.000 1.019 19 Y CA -1.755 56.085 58.100 -0.434 0.000 1.032 19 Y CB 1.614 39.961 38.460 -0.189 0.000 1.284 19 Y HN 0.561 nan 8.280 nan 0.000 0.466 20 K N 3.403 123.700 120.400 -0.172 0.000 2.604 20 K HA 0.521 5.110 4.320 0.448 0.000 0.247 20 K C -2.300 174.417 176.600 0.194 0.000 0.956 20 K CA -0.757 55.481 56.287 -0.081 0.000 0.896 20 K CB 1.243 33.681 32.500 -0.102 0.000 1.131 20 K HN 0.817 nan 8.250 nan 0.000 0.440 21 L N 5.698 127.036 121.223 0.191 0.000 2.257 21 L HA 0.406 5.015 4.340 0.448 0.000 0.290 21 L C -1.335 175.638 176.870 0.171 0.000 1.044 21 L CA -0.137 54.825 54.840 0.203 0.000 0.810 21 L CB 0.750 42.939 42.059 0.216 0.000 1.193 21 L HN 0.755 nan 8.230 nan 0.000 0.425 22 c N 5.200 123.905 118.600 0.175 0.000 2.225 22 c HA 0.403 5.242 4.570 0.448 0.000 0.323 22 c C 0.349 174.492 174.090 0.090 0.000 1.164 22 c CA -1.207 55.212 56.329 0.151 0.000 1.565 22 c CB -0.540 42.101 42.510 0.219 0.000 2.124 22 c HN 0.700 nan 8.230 nan 0.000 0.461 23 K N 1.967 122.411 120.400 0.074 0.000 2.298 23 K HA 0.511 5.100 4.320 0.448 0.000 0.280 23 K C 0.333 176.949 176.600 0.026 0.000 1.032 23 K CA 0.088 56.401 56.287 0.043 0.000 0.958 23 K CB 0.936 33.464 32.500 0.047 0.000 0.978 23 K HN 0.765 nan 8.250 nan 0.000 0.472 24 A N 4.536 127.357 122.820 0.003 0.000 2.366 24 A HA 0.236 4.825 4.320 0.448 0.000 0.272 24 A C -1.672 175.911 177.584 -0.002 0.000 1.135 24 A CA -1.424 50.611 52.037 -0.004 0.000 0.804 24 A CB 0.237 19.222 19.000 -0.026 0.000 1.064 24 A HN 0.515 nan 8.150 nan 0.000 0.499 25 P HA -0.166 nan 4.420 nan 0.000 0.217 25 P C 0.437 177.735 177.300 -0.004 0.000 1.151 25 P CA 1.537 64.639 63.100 0.003 0.000 0.849 25 P CB 0.333 32.035 31.700 0.004 0.000 0.787 26 E N -0.812 119.382 120.200 -0.011 0.000 3.896 26 E HA 0.076 4.695 4.350 0.448 0.000 0.217 26 E C -0.524 176.062 176.600 -0.024 0.000 1.150 26 E CA -0.314 56.077 56.400 -0.015 0.000 1.338 26 E CB -0.123 29.567 29.700 -0.016 0.000 1.242 26 E HN 0.153 nan 8.360 nan 0.000 0.435 27 E N 1.111 121.296 120.200 -0.025 0.000 2.829 27 E HA -0.176 4.443 4.350 0.448 0.000 0.264 27 E C 0.296 176.871 176.600 -0.041 0.000 0.922 27 E CA 1.012 57.389 56.400 -0.038 0.000 0.960 27 E CB 0.611 30.287 29.700 -0.039 0.000 0.918 27 E HN 0.253 nan 8.360 nan 0.000 0.497 28 K N 1.408 121.776 120.400 -0.052 0.000 2.529 28 K HA 0.310 4.899 4.320 0.448 0.000 0.215 28 K C -0.863 175.712 176.600 -0.042 0.000 1.286 28 K CA 0.309 56.568 56.287 -0.048 0.000 0.997 28 K CB 1.356 33.822 32.500 -0.057 0.000 1.063 28 K HN 0.464 nan 8.250 nan 0.000 0.590 29 A N 1.027 123.811 122.820 -0.060 0.000 2.590 29 A HA 0.425 5.014 4.320 0.448 0.000 0.296 29 A C -1.768 175.770 177.584 -0.077 0.000 1.050 29 A CA -0.926 51.096 52.037 -0.025 0.000 0.697 29 A CB 1.128 20.105 19.000 -0.038 0.000 1.277 29 A HN -0.114 nan 8.150 nan 0.000 0.411 30 K N 1.187 121.540 120.400 -0.079 0.000 2.240 30 K HA 0.531 5.120 4.320 0.448 0.000 0.271 30 K C -1.412 175.130 176.600 -0.096 0.000 1.018 30 K CA -0.478 55.669 56.287 -0.232 0.000 0.874 30 K CB 1.822 33.969 32.500 -0.588 0.000 1.098 30 K HN 0.591 nan 8.250 nan 0.000 0.458 31 L N 3.909 125.061 121.223 -0.118 0.000 2.305 31 L HA 0.466 5.074 4.340 0.448 0.000 0.284 31 L C -0.631 176.177 176.870 -0.103 0.000 1.013 31 L CA -0.390 54.415 54.840 -0.058 0.000 0.819 31 L CB 1.454 43.451 42.059 -0.104 0.000 1.227 31 L HN 0.660 nan 8.230 nan 0.000 0.417 32 M N 4.584 124.152 119.600 -0.053 0.000 2.209 32 M HA 0.544 5.293 4.480 0.448 0.000 0.355 32 M C -0.518 175.745 176.300 -0.061 0.000 1.171 32 M CA -0.244 55.028 55.300 -0.046 0.000 1.069 32 M CB 1.285 33.860 32.600 -0.042 0.000 1.622 32 M HN 0.826 nan 8.290 nan 0.000 0.459 33 T N 2.717 117.242 114.554 -0.049 0.000 2.918 33 T HA 0.711 5.330 4.350 0.448 0.000 0.286 33 T C -0.518 174.192 174.700 0.016 0.000 1.026 33 T CA -0.994 61.077 62.100 -0.048 0.000 1.031 33 T CB 1.469 70.260 68.868 -0.129 0.000 1.046 33 T HN 0.749 nan 8.240 nan 0.000 0.479 34 M N 3.942 123.501 119.600 -0.068 0.000 2.093 34 M HA 0.312 5.061 4.480 0.448 0.000 0.297 34 M C 0.217 176.413 176.300 -0.173 0.000 0.938 34 M CA -0.847 54.332 55.300 -0.201 0.000 0.920 34 M CB 1.518 34.019 32.600 -0.166 0.000 1.517 34 M HN 0.837 nan 8.290 nan 0.000 0.427 35 H N 1.169 120.183 119.070 -0.095 0.000 2.745 35 H HA 0.501 5.325 4.556 0.446 0.000 0.373 35 H C 0.218 175.668 175.328 0.203 0.000 1.226 35 H CA -0.321 55.736 56.048 0.016 0.000 1.435 35 H CB 0.590 30.384 29.762 0.052 0.000 1.461 35 H HN 0.745 nan 8.280 nan 0.000 0.616 36 G N -0.963 108.228 108.800 0.652 0.000 2.504 36 G HA2 0.455 4.684 3.960 0.448 0.000 0.257 36 G HA3 0.455 4.684 3.960 0.448 0.000 0.257 36 G C 0.379 175.588 174.900 0.515 0.000 1.451 36 G CA 0.022 45.444 45.100 0.536 0.000 1.059 36 G HN 1.089 nan 8.290 nan 0.000 0.550 37 G N -1.141 107.856 108.800 0.329 0.000 2.214 37 G HA2 -0.009 4.220 3.960 0.448 0.000 0.200 37 G HA3 -0.009 4.220 3.960 0.448 0.000 0.200 37 G C -2.910 171.918 174.900 -0.120 0.000 1.126 37 G CA -0.130 45.079 45.100 0.182 0.000 1.284 37 G HN 0.759 nan 8.290 nan 0.000 0.493 38 P HA 0.442 nan 4.420 nan 0.000 0.271 38 P C 0.722 177.942 177.300 -0.134 0.000 1.216 38 P CA 2.069 64.774 63.100 -0.657 0.000 0.776 38 P CB 0.967 32.036 31.700 -1.052 0.000 0.881 39 G N 0.847 109.627 108.800 -0.033 0.000 2.192 39 G HA2 -0.194 4.035 3.960 0.448 0.000 0.193 39 G HA3 -0.194 4.035 3.960 0.448 0.000 0.193 39 G C 0.536 175.448 174.900 0.021 0.000 0.999 39 G CA -0.224 44.903 45.100 0.046 0.000 0.659 39 G HN 0.315 nan 8.290 nan 0.000 0.503 40 M N 0.722 120.335 119.600 0.022 0.000 2.165 40 M HA 0.541 5.290 4.480 0.448 0.000 0.186 40 M C 1.359 177.394 176.300 -0.442 0.000 0.956 40 M CA 1.371 56.613 55.300 -0.098 0.000 1.612 40 M CB -0.981 31.653 32.600 0.057 0.000 0.986 40 M HN 1.003 nan 8.290 nan 0.000 0.783 41 S N -1.596 113.724 115.700 -0.633 0.000 2.627 41 S HA 0.224 4.963 4.470 0.448 0.000 0.268 41 S C 0.310 174.709 174.600 -0.335 0.000 1.130 41 S CA -0.494 57.259 58.200 -0.744 0.000 0.819 41 S CB 0.497 63.478 63.200 -0.366 0.000 1.100 41 S HN 0.770 nan 8.310 nan 0.000 0.465 42 H N 0.620 119.647 119.070 -0.071 0.000 2.457 42 H HA -0.053 4.771 4.556 0.447 0.000 0.294 42 H C 0.868 176.187 175.328 -0.014 0.000 1.064 42 H CA 1.679 57.787 56.048 0.099 0.000 1.330 42 H CB -0.814 29.093 29.762 0.242 0.000 1.395 42 H HN 0.689 nan 8.280 nan 0.000 0.541 43 D N 1.593 121.472 120.400 -0.869 0.000 2.248 43 D HA -0.263 4.646 4.640 0.448 0.000 0.189 43 D C 1.834 178.066 176.300 -0.112 0.000 1.011 43 D CA 2.232 55.890 54.000 -0.571 0.000 0.868 43 D CB -0.640 40.001 40.800 -0.264 0.000 0.931 43 D HN 0.730 nan 8.370 nan 0.000 0.449 44 Y N 0.013 120.296 120.300 -0.028 0.000 2.553 44 Y HA 0.231 5.047 4.550 0.443 0.000 0.303 44 Y C 1.616 177.708 175.900 0.321 0.000 1.194 44 Y CA 0.158 58.375 58.100 0.194 0.000 1.305 44 Y CB -0.348 38.172 38.460 0.098 0.000 1.045 44 Y HN -0.061 nan 8.280 nan 0.000 0.514 45 L N -0.176 120.897 121.223 -0.249 0.000 2.731 45 L HA 0.152 4.761 4.340 0.448 0.000 0.240 45 L C 1.743 178.621 176.870 0.013 0.000 1.120 45 L CA -0.038 54.689 54.840 -0.189 0.000 0.913 45 L CB 0.074 42.070 42.059 -0.105 0.000 1.213 45 L HN 0.293 nan 8.230 nan 0.000 0.515 46 L N 0.332 121.437 121.223 -0.196 0.000 2.129 46 L HA -0.250 4.359 4.340 0.448 0.000 0.212 46 L C 2.750 179.535 176.870 -0.142 0.000 1.087 46 L CA 1.702 56.306 54.840 -0.395 0.000 0.757 46 L CB -0.525 41.367 42.059 -0.279 0.000 0.896 46 L HN 0.445 nan 8.230 nan 0.000 0.434 47 S N -0.089 115.403 115.700 -0.348 0.000 2.420 47 S HA -0.193 4.546 4.470 0.448 0.000 0.237 47 S C 1.655 176.119 174.600 -0.226 0.000 1.023 47 S CA 0.985 58.846 58.200 -0.565 0.000 0.991 47 S CB -0.566 61.737 63.200 -1.495 0.000 0.792 47 S HN 0.303 nan 8.310 nan 0.000 0.488 48 L N 1.318 122.516 121.223 -0.040 0.000 2.622 48 L HA 0.258 4.867 4.340 0.448 0.000 0.233 48 L C 2.499 179.461 176.870 0.153 0.000 1.156 48 L CA 0.741 55.629 54.840 0.080 0.000 0.866 48 L CB -0.786 41.345 42.059 0.121 0.000 0.980 48 L HN 0.321 nan 8.230 nan 0.000 0.448 49 R N -0.074 120.559 120.500 0.222 0.000 2.115 49 R HA -0.159 4.450 4.340 0.448 0.000 0.230 49 R C 1.502 177.857 176.300 0.093 0.000 1.111 49 R CA 1.225 57.464 56.100 0.231 0.000 0.976 49 R CB -0.017 30.398 30.300 0.192 0.000 0.870 49 R HN 0.311 nan 8.270 nan 0.000 0.445 50 D N 0.523 120.946 120.400 0.039 0.000 2.203 50 D HA -0.232 4.677 4.640 0.448 0.000 0.199 50 D C 1.639 177.940 176.300 0.001 0.000 0.997 50 D CA 1.366 55.373 54.000 0.012 0.000 0.863 50 D CB -0.155 40.639 40.800 -0.010 0.000 0.928 50 D HN 0.364 nan 8.370 nan 0.000 0.458 51 M N 0.355 119.950 119.600 -0.008 0.000 2.539 51 M HA -0.112 4.637 4.480 0.448 0.000 0.261 51 M C 2.000 178.278 176.300 -0.036 0.000 1.069 51 M CA 1.312 56.589 55.300 -0.039 0.000 1.081 51 M CB -0.551 32.008 32.600 -0.068 0.000 1.412 51 M HN 0.126 nan 8.290 nan 0.000 0.482 52 T N -1.777 112.773 114.554 -0.007 0.000 2.915 52 T HA -0.102 4.517 4.350 0.448 0.000 0.269 52 T C 1.556 176.250 174.700 -0.010 0.000 1.071 52 T CA 0.884 62.981 62.100 -0.005 0.000 1.132 52 T CB -0.270 68.614 68.868 0.026 0.000 0.878 52 T HN 0.408 nan 8.240 nan 0.000 0.479 53 K N 0.873 121.269 120.400 -0.007 0.000 2.504 53 K HA 0.036 4.625 4.320 0.448 0.000 0.195 53 K C 1.143 177.730 176.600 -0.022 0.000 1.036 53 K CA 0.664 56.946 56.287 -0.009 0.000 0.984 53 K CB 0.158 32.656 32.500 -0.004 0.000 0.788 53 K HN 0.366 nan 8.250 nan 0.000 0.488 54 E N -0.198 119.980 120.200 -0.035 0.000 2.496 54 E HA 0.103 4.721 4.350 0.448 0.000 0.200 54 E C 0.514 177.078 176.600 -0.060 0.000 1.016 54 E CA -0.051 56.319 56.400 -0.050 0.000 0.962 54 E CB 0.770 30.431 29.700 -0.064 0.000 1.071 54 E HN 0.353 nan 8.360 nan 0.000 0.457 55 G N 1.695 110.466 108.800 -0.049 0.000 2.176 55 G HA2 -0.284 3.944 3.960 0.448 0.000 0.252 55 G HA3 -0.284 3.944 3.960 0.448 0.000 0.252 55 G C 0.189 175.046 174.900 -0.072 0.000 1.024 55 G CA 0.158 45.226 45.100 -0.053 0.000 0.755 55 G HN 0.319 nan 8.290 nan 0.000 0.507 56 I N 1.350 121.873 120.570 -0.078 0.000 2.411 56 I HA 0.254 4.693 4.170 0.448 0.000 0.284 56 I C 0.384 176.450 176.117 -0.086 0.000 1.012 56 I CA -0.697 60.541 61.300 -0.104 0.000 1.119 56 I CB 1.765 39.681 38.000 -0.139 0.000 1.261 56 I HN -0.011 nan 8.210 nan 0.000 0.448 57 T N 5.789 120.288 114.554 -0.092 0.000 2.851 57 T HA 0.304 4.923 4.350 0.448 0.000 0.298 57 T C 0.062 174.694 174.700 -0.113 0.000 0.977 57 T CA -0.214 61.839 62.100 -0.078 0.000 1.126 57 T CB 1.036 69.850 68.868 -0.091 0.000 0.916 57 T HN 0.206 nan 8.240 nan 0.000 0.529 58 V N 4.957 124.809 119.914 -0.102 0.000 2.448 58 V HA 0.437 4.826 4.120 0.448 0.000 0.295 58 V C -0.320 175.618 176.094 -0.261 0.000 1.025 58 V CA -0.992 61.160 62.300 -0.248 0.000 0.859 58 V CB 1.488 33.099 31.823 -0.354 0.000 0.988 58 V HN 0.680 nan 8.190 nan 0.000 0.431 59 L N 6.053 127.125 121.223 -0.252 0.000 2.262 59 L HA 0.681 5.290 4.340 0.448 0.000 0.288 59 L C -0.979 175.793 176.870 -0.162 0.000 1.035 59 L CA 0.348 55.146 54.840 -0.070 0.000 0.820 59 L CB 0.379 42.518 42.059 0.134 0.000 1.204 59 L HN 0.418 nan 8.230 nan 0.000 0.424 60 F N 5.484 125.522 119.950 0.145 0.000 2.432 60 F HA 0.704 5.496 4.527 0.442 0.000 0.329 60 F C -0.414 175.505 175.800 0.199 0.000 1.076 60 F CA -0.150 57.940 58.000 0.149 0.000 1.018 60 F CB 1.499 40.550 39.000 0.084 0.000 1.201 60 F HN 0.550 nan 8.300 nan 0.000 0.489 61 Y N -1.256 119.197 120.300 0.256 0.000 2.573 61 Y HA 0.427 5.245 4.550 0.448 0.000 0.328 61 Y C -2.095 174.016 175.900 0.352 0.000 1.170 61 Y CA -1.860 56.357 58.100 0.194 0.000 1.078 61 Y CB 0.563 39.091 38.460 0.114 0.000 1.341 61 Y HN 0.429 nan 8.280 nan 0.000 0.459 62 D N 3.876 124.478 120.400 0.336 0.000 2.277 62 D HA 0.229 5.138 4.640 0.448 0.000 0.249 62 D C -0.364 176.083 176.300 0.245 0.000 1.134 62 D CA -0.083 54.094 54.000 0.295 0.000 0.863 62 D CB 1.633 42.567 40.800 0.223 0.000 1.143 62 D HN 0.692 nan 8.370 nan 0.000 0.458 63 Q N 0.682 120.589 119.800 0.178 0.000 2.500 63 Q HA 0.228 4.837 4.340 0.448 0.000 0.215 63 Q C 0.131 176.156 176.000 0.041 0.000 1.062 63 Q CA -0.667 55.156 55.803 0.034 0.000 0.996 63 Q CB 0.317 28.887 28.738 -0.281 0.000 1.239 63 Q HN 0.478 nan 8.270 nan 0.000 0.578 64 F N -0.612 119.433 119.950 0.159 0.000 2.612 64 F HA 0.250 5.047 4.527 0.450 0.000 0.389 64 F C 1.253 177.022 175.800 -0.052 0.000 1.055 64 F CA 0.218 58.282 58.000 0.106 0.000 1.232 64 F CB -0.496 38.621 39.000 0.195 0.000 1.044 64 F HN 0.711 nan 8.300 nan 0.000 0.560 65 G N 1.726 110.599 108.800 0.122 0.000 2.184 65 G HA2 -0.298 3.931 3.960 0.448 0.000 0.264 65 G HA3 -0.298 3.931 3.960 0.448 0.000 0.264 65 G C -0.052 174.833 174.900 -0.025 0.000 0.975 65 G CA -0.049 45.071 45.100 0.034 0.000 0.642 65 G HN 1.005 nan 8.290 nan 0.000 0.536 66 C N -0.148 119.120 119.300 -0.054 0.000 2.358 66 C HA 0.870 5.599 4.460 0.448 0.000 0.354 66 C C 2.108 176.966 174.990 -0.220 0.000 1.183 66 C CA 0.162 59.108 59.018 -0.120 0.000 2.150 66 C CB 0.779 28.461 27.740 -0.096 0.000 2.361 66 C HN 1.849 nan 8.230 nan 0.000 0.535 67 G N 2.348 110.813 108.800 -0.558 0.000 2.699 67 G HA2 -0.343 3.885 3.960 0.448 0.000 0.347 67 G HA3 -0.343 3.885 3.960 0.448 0.000 0.347 67 G C 0.943 175.448 174.900 -0.659 0.000 1.225 67 G CA 1.471 45.815 45.100 -1.259 0.000 0.973 67 G HN 0.820 nan 8.290 nan 0.000 0.551 68 R N 0.654 120.930 120.500 -0.372 0.000 2.265 68 R HA 0.373 4.982 4.340 0.448 0.000 0.194 68 R C 1.430 177.854 176.300 0.206 0.000 0.931 68 R CA 0.561 56.594 56.100 -0.111 0.000 1.032 68 R CB 0.139 30.236 30.300 -0.337 0.000 0.980 68 R HN 0.328 nan 8.270 nan 0.000 0.497 69 S N 1.730 117.574 115.700 0.239 0.000 2.584 69 S HA -0.013 4.726 4.470 0.448 0.000 0.270 69 S C 0.188 174.952 174.600 0.272 0.000 1.346 69 S CA -0.421 57.971 58.200 0.319 0.000 1.018 69 S CB 0.670 64.031 63.200 0.269 0.000 0.899 69 S HN 0.281 nan 8.310 nan 0.000 0.542 70 E N 1.042 121.418 120.200 0.293 0.000 2.349 70 E HA 0.214 4.833 4.350 0.448 0.000 0.265 70 E C -0.325 176.426 176.600 0.252 0.000 1.064 70 E CA -0.699 55.863 56.400 0.270 0.000 0.886 70 E CB 0.613 30.489 29.700 0.293 0.000 1.036 70 E HN 0.632 nan 8.360 nan 0.000 0.413 71 E N 3.235 123.581 120.200 0.244 0.000 2.229 71 E HA 0.216 4.835 4.350 0.448 0.000 0.283 71 E C -1.967 174.814 176.600 0.302 0.000 1.030 71 E CA -2.219 54.358 56.400 0.295 0.000 0.836 71 E CB 0.834 30.725 29.700 0.318 0.000 1.068 71 E HN 0.440 nan 8.360 nan 0.000 0.401 72 P HA 0.139 nan 4.420 nan 0.000 0.284 72 P C -0.730 176.689 177.300 0.199 0.000 1.292 72 P CA -0.542 62.679 63.100 0.201 0.000 0.800 72 P CB 0.567 32.301 31.700 0.057 0.000 1.188 73 D N -0.464 119.952 120.400 0.026 0.000 2.525 73 D HA -0.085 4.824 4.640 0.448 0.000 0.235 73 D C 1.371 177.583 176.300 -0.147 0.000 1.137 73 D CA 0.618 54.585 54.000 -0.055 0.000 0.868 73 D CB 0.458 41.208 40.800 -0.083 0.000 1.180 73 D HN 0.216 nan 8.370 nan 0.000 0.465 74 Q N 1.553 121.139 119.800 -0.356 0.000 2.308 74 Q HA -0.195 4.414 4.340 0.448 0.000 0.209 74 Q C 1.727 177.489 176.000 -0.396 0.000 0.985 74 Q CA 1.353 56.690 55.803 -0.777 0.000 0.881 74 Q CB -0.042 28.297 28.738 -0.664 0.000 0.917 74 Q HN 0.669 nan 8.270 nan 0.000 0.443 75 S N -0.354 115.215 115.700 -0.218 0.000 2.515 75 S HA -0.070 4.669 4.470 0.448 0.000 0.231 75 S C 1.314 175.832 174.600 -0.137 0.000 0.987 75 S CA 0.648 58.768 58.200 -0.134 0.000 0.936 75 S CB 0.110 63.249 63.200 -0.102 0.000 0.766 75 S HN 0.197 nan 8.310 nan 0.000 0.528 76 K N 0.271 120.537 120.400 -0.222 0.000 2.410 76 K HA 0.315 4.904 4.320 0.448 0.000 0.200 76 K C -0.605 175.744 176.600 -0.418 0.000 1.023 76 K CA -0.231 55.736 56.287 -0.533 0.000 1.149 76 K CB 0.015 31.815 32.500 -1.167 0.000 0.859 76 K HN 0.448 nan 8.250 nan 0.000 0.514 77 F N 2.290 122.069 119.950 -0.284 0.000 2.659 77 F HA 0.027 4.824 4.527 0.450 0.000 0.360 77 F C 0.678 176.562 175.800 0.139 0.000 1.218 77 F CA -0.400 57.627 58.000 0.045 0.000 1.317 77 F CB 0.052 39.146 39.000 0.156 0.000 1.697 77 F HN -0.031 nan 8.300 nan 0.000 0.637 78 T N -3.005 111.712 114.554 0.271 0.000 2.896 78 T HA 0.447 5.065 4.350 0.448 0.000 0.297 78 T C 0.897 175.830 174.700 0.388 0.000 1.108 78 T CA -0.744 61.531 62.100 0.291 0.000 1.004 78 T CB 1.734 70.721 68.868 0.198 0.000 1.159 78 T HN 0.196 nan 8.240 nan 0.000 0.499 79 I N 0.499 121.224 120.570 0.258 0.000 2.252 79 I HA -0.094 4.345 4.170 0.448 0.000 0.245 79 I C 1.934 178.170 176.117 0.198 0.000 1.102 79 I CA 1.146 62.552 61.300 0.175 0.000 1.385 79 I CB -0.201 37.696 38.000 -0.171 0.000 1.064 79 I HN 0.695 nan 8.210 nan 0.000 0.414 80 D N 0.047 120.568 120.400 0.203 0.000 2.178 80 D HA -0.235 4.674 4.640 0.448 0.000 0.201 80 D C 1.861 178.264 176.300 0.172 0.000 0.980 80 D CA 1.336 55.444 54.000 0.179 0.000 0.842 80 D CB -0.179 40.721 40.800 0.165 0.000 0.948 80 D HN 0.376 nan 8.370 nan 0.000 0.472 81 Y N 1.313 121.660 120.300 0.078 0.000 2.220 81 Y HA -0.003 4.816 4.550 0.448 0.000 0.291 81 Y C 2.381 178.344 175.900 0.104 0.000 1.129 81 Y CA 1.766 59.862 58.100 -0.007 0.000 1.161 81 Y CB -0.485 37.830 38.460 -0.243 0.000 0.997 81 Y HN -0.061 nan 8.280 nan 0.000 0.522 82 G N -0.383 108.598 108.800 0.302 0.000 2.450 82 G HA2 -0.236 3.993 3.960 0.448 0.000 0.220 82 G HA3 -0.236 3.993 3.960 0.448 0.000 0.220 82 G C 1.691 176.694 174.900 0.172 0.000 1.130 82 G CA 1.393 46.732 45.100 0.397 0.000 0.760 82 G HN 0.362 nan 8.290 nan 0.000 0.557 83 V N 0.866 120.885 119.914 0.174 0.000 2.261 83 V HA -0.157 4.232 4.120 0.448 0.000 0.246 83 V C 2.809 179.045 176.094 0.237 0.000 1.047 83 V CA 2.075 64.536 62.300 0.269 0.000 1.015 83 V CB -0.388 31.578 31.823 0.239 0.000 0.642 83 V HN 0.303 nan 8.190 nan 0.000 0.446 84 E N -0.108 120.145 120.200 0.089 0.000 2.153 84 E HA -0.258 4.361 4.350 0.448 0.000 0.194 84 E C 2.152 178.671 176.600 -0.134 0.000 0.988 84 E CA 1.431 57.834 56.400 0.006 0.000 0.811 84 E CB -0.250 29.409 29.700 -0.068 0.000 0.746 84 E HN 0.786 nan 8.360 nan 0.000 0.466 85 E N 0.671 120.735 120.200 -0.226 0.000 2.051 85 E HA -0.162 4.457 4.350 0.448 0.000 0.192 85 E C 2.011 178.513 176.600 -0.163 0.000 0.991 85 E CA 1.107 57.378 56.400 -0.214 0.000 0.799 85 E CB -0.021 29.601 29.700 -0.130 0.000 0.748 85 E HN 0.172 nan 8.360 nan 0.000 0.449 86 A N 1.049 123.825 122.820 -0.073 0.000 1.877 86 A HA -0.246 4.342 4.320 0.448 0.000 0.216 86 A C 2.096 179.578 177.584 -0.170 0.000 1.186 86 A CA 1.897 53.835 52.037 -0.164 0.000 0.620 86 A CB -0.731 18.236 19.000 -0.054 0.000 0.822 86 A HN 0.365 nan 8.150 nan 0.000 0.443 87 E N 0.464 120.664 120.200 0.000 0.000 2.058 87 E HA -0.109 4.510 4.350 0.448 0.000 0.194 87 E C 1.982 178.397 176.600 -0.308 0.000 0.997 87 E CA 1.860 58.151 56.400 -0.181 0.000 0.801 87 E CB -0.587 28.784 29.700 -0.549 0.000 0.746 87 E HN 0.457 nan 8.360 nan 0.000 0.450 88 A N 0.310 122.969 122.820 -0.269 0.000 1.940 88 A HA -0.142 4.447 4.320 0.448 0.000 0.219 88 A C 2.224 179.613 177.584 -0.325 0.000 1.176 88 A CA 1.631 53.506 52.037 -0.270 0.000 0.631 88 A CB -0.744 18.123 19.000 -0.222 0.000 0.814 88 A HN 0.397 nan 8.150 nan 0.000 0.446 89 L N -0.487 120.508 121.223 -0.380 0.000 2.095 89 L HA 0.013 4.622 4.340 0.448 0.000 0.204 89 L C 2.395 178.929 176.870 -0.559 0.000 1.080 89 L CA 2.038 56.570 54.840 -0.513 0.000 0.759 89 L CB -0.526 41.145 42.059 -0.646 0.000 0.914 89 L HN 0.432 nan 8.230 nan 0.000 0.439 90 R N -1.320 118.921 120.500 -0.432 0.000 2.115 90 R HA -0.130 4.479 4.340 0.448 0.000 0.230 90 R C 2.274 178.392 176.300 -0.303 0.000 1.111 90 R CA 1.491 57.402 56.100 -0.315 0.000 0.976 90 R CB -0.194 30.010 30.300 -0.161 0.000 0.870 90 R HN 0.471 nan 8.270 nan 0.000 0.445 91 S N 0.086 115.590 115.700 -0.326 0.000 2.439 91 S HA 0.001 4.740 4.470 0.448 0.000 0.224 91 S C 1.770 176.202 174.600 -0.280 0.000 1.029 91 S CA 0.404 58.441 58.200 -0.272 0.000 0.946 91 S CB 0.015 63.048 63.200 -0.280 0.000 0.797 91 S HN 0.192 nan 8.310 nan 0.000 0.504 92 K N 0.904 121.097 120.400 -0.344 0.000 2.365 92 K HA 0.114 4.703 4.320 0.448 0.000 0.199 92 K C 1.524 177.880 176.600 -0.408 0.000 1.045 92 K CA 0.754 56.843 56.287 -0.330 0.000 0.962 92 K CB -0.114 32.187 32.500 -0.333 0.000 0.759 92 K HN 0.439 nan 8.250 nan 0.000 0.469 93 L N -1.329 119.528 121.223 -0.610 0.000 2.467 93 L HA 0.113 4.722 4.340 0.448 0.000 0.213 93 L C 1.116 177.588 176.870 -0.663 0.000 1.053 93 L CA 0.167 54.524 54.840 -0.805 0.000 0.847 93 L CB 0.066 41.304 42.059 -1.367 0.000 1.075 93 L HN -0.064 nan 8.230 nan 0.000 0.479 94 F N -0.475 119.372 119.950 -0.172 0.000 2.706 94 F HA 0.464 5.260 4.527 0.449 0.000 0.308 94 F C 1.681 177.417 175.800 -0.107 0.000 1.095 94 F CA 0.049 57.975 58.000 -0.123 0.000 1.244 94 F CB -0.388 38.541 39.000 -0.118 0.000 1.063 94 F HN 0.097 nan 8.300 nan 0.000 0.582 95 G N 1.730 110.514 108.800 -0.028 0.000 2.687 95 G HA2 -0.351 3.878 3.960 0.448 0.000 0.303 95 G HA3 -0.351 3.878 3.960 0.448 0.000 0.303 95 G C 0.865 175.751 174.900 -0.023 0.000 1.209 95 G CA 0.540 45.615 45.100 -0.041 0.000 0.968 95 G HN 0.293 nan 8.290 nan 0.000 0.549 96 N N 2.156 120.865 118.700 0.014 0.000 2.238 96 N HA 0.146 5.155 4.740 0.448 0.000 0.222 96 N C 0.311 175.856 175.510 0.058 0.000 1.133 96 N CA 0.392 53.467 53.050 0.041 0.000 0.854 96 N CB 1.091 39.598 38.487 0.033 0.000 1.041 96 N HN 0.745 nan 8.380 nan 0.000 0.510 97 E N 1.760 121.994 120.200 0.057 0.000 2.290 97 E HA 0.078 4.697 4.350 0.448 0.000 0.277 97 E C -0.522 176.089 176.600 0.019 0.000 1.035 97 E CA -0.310 56.106 56.400 0.027 0.000 0.873 97 E CB 0.718 30.423 29.700 0.008 0.000 1.029 97 E HN -0.038 nan 8.360 nan 0.000 0.419 98 K N 3.481 123.875 120.400 -0.010 0.000 2.349 98 K HA 0.127 4.716 4.320 0.448 0.000 0.288 98 K C 0.005 176.538 176.600 -0.112 0.000 1.058 98 K CA -0.370 55.896 56.287 -0.036 0.000 0.953 98 K CB 0.884 33.341 32.500 -0.072 0.000 0.997 98 K HN 0.375 nan 8.250 nan 0.000 0.477 99 V N 0.277 120.124 119.914 -0.111 0.000 3.204 99 V HA 0.596 4.985 4.120 0.448 0.000 0.316 99 V C -0.579 175.388 176.094 -0.211 0.000 1.160 99 V CA -1.089 61.130 62.300 -0.135 0.000 1.044 99 V CB 0.879 32.624 31.823 -0.130 0.000 1.136 99 V HN 0.445 nan 8.190 nan 0.000 0.455 100 F N 0.898 120.803 119.950 -0.075 0.000 2.421 100 F HA 0.738 5.537 4.527 0.453 0.000 0.337 100 F C -0.214 175.551 175.800 -0.058 0.000 1.105 100 F CA -0.467 57.512 58.000 -0.034 0.000 1.049 100 F CB 1.795 40.780 39.000 -0.025 0.000 1.139 100 F HN 0.423 nan 8.300 nan 0.000 0.479 101 L N 5.664 126.948 121.223 0.102 0.000 2.333 101 L HA 0.572 5.181 4.340 0.448 0.000 0.280 101 L C -0.896 175.992 176.870 0.030 0.000 1.004 101 L CA -0.514 54.326 54.840 -0.001 0.000 0.820 101 L CB 1.289 43.292 42.059 -0.094 0.000 1.247 101 L HN 0.598 nan 8.230 nan 0.000 0.416 102 M N 4.173 123.769 119.600 -0.007 0.000 2.465 102 M HA 0.769 5.518 4.480 0.448 0.000 0.316 102 M C -0.881 175.401 176.300 -0.029 0.000 1.121 102 M CA -0.406 54.888 55.300 -0.009 0.000 0.934 102 M CB 1.685 34.275 32.600 -0.016 0.000 1.692 102 M HN 0.708 nan 8.290 nan 0.000 0.444 103 G N 1.718 110.506 108.800 -0.021 0.000 2.701 103 G HA2 0.521 4.750 3.960 0.448 0.000 0.300 103 G HA3 0.521 4.750 3.960 0.448 0.000 0.300 103 G C -1.870 173.025 174.900 -0.008 0.000 1.410 103 G CA -0.390 44.689 45.100 -0.034 0.000 1.014 103 G HN 0.717 nan 8.290 nan 0.000 0.509 104 S N 1.805 117.512 115.700 0.011 0.000 2.472 104 S HA 0.709 5.448 4.470 0.448 0.000 0.303 104 S C 0.954 175.635 174.600 0.135 0.000 1.099 104 S CA 0.734 58.960 58.200 0.044 0.000 1.077 104 S CB 1.240 64.478 63.200 0.062 0.000 1.031 104 S HN 1.790 nan 8.310 nan 0.000 0.487 105 S N 2.941 118.723 115.700 0.136 0.000 4.054 105 S HA -0.354 4.384 4.470 0.448 0.000 0.618 105 S C 0.908 175.637 174.600 0.215 0.000 2.026 105 S CA 1.714 60.099 58.200 0.309 0.000 4.205 105 S CB -1.954 61.565 63.200 0.532 0.000 0.233 105 S HN 1.360 nan 8.310 nan 0.000 0.612 106 Y N 2.079 122.450 120.300 0.119 0.000 2.256 106 Y HA -0.012 4.807 4.550 0.448 0.000 0.288 106 Y C 2.217 178.106 175.900 -0.020 0.000 1.155 106 Y CA 2.405 60.516 58.100 0.017 0.000 1.203 106 Y CB -1.041 37.411 38.460 -0.014 0.000 0.980 106 Y HN 0.480 nan 8.280 nan 0.000 0.530 107 G N -0.310 108.415 108.800 -0.125 0.000 2.432 107 G HA2 -0.215 4.013 3.960 0.448 0.000 0.219 107 G HA3 -0.215 4.013 3.960 0.448 0.000 0.219 107 G C 1.801 176.586 174.900 -0.192 0.000 1.135 107 G CA 0.672 45.629 45.100 -0.239 0.000 0.767 107 G HN 0.605 nan 8.290 nan 0.000 0.550 108 G N 1.097 109.852 108.800 -0.076 0.000 2.404 108 G HA2 0.076 4.304 3.960 0.448 0.000 0.215 108 G HA3 0.076 4.304 3.960 0.448 0.000 0.215 108 G C 2.068 176.958 174.900 -0.016 0.000 1.174 108 G CA 1.458 46.546 45.100 -0.020 0.000 0.780 108 G HN 0.593 nan 8.290 nan 0.000 0.537 109 A N 0.578 123.371 122.820 -0.046 0.000 1.883 109 A HA -0.033 4.556 4.320 0.448 0.000 0.217 109 A C 2.382 179.886 177.584 -0.134 0.000 1.186 109 A CA 1.826 53.869 52.037 0.010 0.000 0.624 109 A CB -0.569 18.344 19.000 -0.144 0.000 0.822 109 A HN 0.453 nan 8.150 nan 0.000 0.444 110 L N -0.243 120.724 121.223 -0.426 0.000 2.012 110 L HA -0.106 4.502 4.340 0.448 0.000 0.210 110 L C 2.724 179.560 176.870 -0.056 0.000 1.073 110 L CA 2.284 56.916 54.840 -0.347 0.000 0.748 110 L CB -0.801 40.931 42.059 -0.546 0.000 0.891 110 L HN 0.367 nan 8.230 nan 0.000 0.431 111 A N -0.601 122.187 122.820 -0.053 0.000 1.908 111 A HA -0.211 4.378 4.320 0.448 0.000 0.218 111 A C 2.275 179.945 177.584 0.143 0.000 1.181 111 A CA 2.173 54.231 52.037 0.035 0.000 0.627 111 A CB -0.930 18.070 19.000 -0.000 0.000 0.818 111 A HN 0.524 nan 8.150 nan 0.000 0.445 112 L N -1.023 120.285 121.223 0.142 0.000 2.027 112 L HA -0.173 4.436 4.340 0.448 0.000 0.206 112 L C 3.136 180.134 176.870 0.212 0.000 1.074 112 L CA 1.038 55.986 54.840 0.181 0.000 0.745 112 L CB -0.596 41.590 42.059 0.213 0.000 0.898 112 L HN 0.436 nan 8.230 nan 0.000 0.433 113 A N -0.621 122.357 122.820 0.264 0.000 1.908 113 A HA -0.303 4.286 4.320 0.448 0.000 0.218 113 A C 2.199 179.895 177.584 0.186 0.000 1.181 113 A CA 1.809 54.006 52.037 0.266 0.000 0.627 113 A CB -0.945 18.238 19.000 0.304 0.000 0.818 113 A HN 0.500 nan 8.150 nan 0.000 0.445 114 Y N 0.408 120.763 120.300 0.092 0.000 2.114 114 Y HA -0.067 4.752 4.550 0.450 0.000 0.284 114 Y C 2.677 178.642 175.900 0.109 0.000 1.143 114 Y CA 1.600 59.773 58.100 0.121 0.000 1.135 114 Y CB -0.508 38.029 38.460 0.128 0.000 0.980 114 Y HN 0.307 nan 8.280 nan 0.000 0.499 115 A N -0.351 122.686 122.820 0.362 0.000 1.948 115 A HA -0.212 4.377 4.320 0.448 0.000 0.220 115 A C 2.258 179.874 177.584 0.053 0.000 1.177 115 A CA 2.095 54.267 52.037 0.225 0.000 0.636 115 A CB -1.412 17.705 19.000 0.195 0.000 0.815 115 A HN 0.397 nan 8.150 nan 0.000 0.449 116 V N -0.367 119.566 119.914 0.032 0.000 2.594 116 V HA -0.209 4.180 4.120 0.448 0.000 0.253 116 V C 2.424 178.449 176.094 -0.115 0.000 1.069 116 V CA 2.398 64.684 62.300 -0.023 0.000 1.082 116 V CB -0.461 31.365 31.823 0.004 0.000 0.680 116 V HN 0.736 nan 8.190 nan 0.000 0.469 117 K N -1.469 118.793 120.400 -0.230 0.000 2.329 117 K HA 0.045 4.634 4.320 0.448 0.000 0.198 117 K C 0.773 177.053 176.600 -0.535 0.000 1.085 117 K CA 0.312 56.331 56.287 -0.446 0.000 0.961 117 K CB 0.444 32.544 32.500 -0.665 0.000 0.971 117 K HN 0.425 nan 8.250 nan 0.000 0.502 118 Y N 1.949 122.039 120.300 -0.350 0.000 2.736 118 Y HA 0.166 4.984 4.550 0.447 0.000 0.293 118 Y C 1.258 177.060 175.900 -0.163 0.000 1.062 118 Y CA -0.658 57.238 58.100 -0.341 0.000 1.247 118 Y CB 0.462 38.461 38.460 -0.768 0.000 1.200 118 Y HN 0.189 nan 8.280 nan 0.000 0.552 119 Q N -0.708 119.101 119.800 0.016 0.000 2.291 119 Q HA -0.164 4.445 4.340 0.448 0.000 0.205 119 Q C 0.578 176.578 176.000 -0.000 0.000 0.970 119 Q CA 1.667 57.504 55.803 0.056 0.000 0.876 119 Q CB -0.003 28.747 28.738 0.019 0.000 0.935 119 Q HN 0.290 nan 8.270 nan 0.000 0.455 120 D N 0.697 121.044 120.400 -0.088 0.000 2.263 120 D HA -0.140 4.769 4.640 0.448 0.000 0.208 120 D C 1.025 177.177 176.300 -0.246 0.000 0.971 120 D CA 0.899 54.779 54.000 -0.201 0.000 0.867 120 D CB 0.024 40.644 40.800 -0.300 0.000 0.929 120 D HN 0.495 nan 8.370 nan 0.000 0.492 121 H N -0.681 118.412 119.070 0.039 0.000 2.529 121 H HA 0.254 5.078 4.556 0.447 0.000 0.277 121 H C 0.402 175.747 175.328 0.028 0.000 1.004 121 H CA 0.096 56.166 56.048 0.037 0.000 1.167 121 H CB 0.931 30.735 29.762 0.069 0.000 1.445 121 H HN 0.087 nan 8.280 nan 0.000 0.554 122 L N 0.367 121.637 121.223 0.078 0.000 2.362 122 L HA 0.308 4.917 4.340 0.448 0.000 0.271 122 L C 0.905 177.649 176.870 -0.210 0.000 1.002 122 L CA -0.528 54.288 54.840 -0.042 0.000 0.818 122 L CB 2.526 44.616 42.059 0.052 0.000 1.298 122 L HN -0.150 nan 8.230 nan 0.000 0.420 123 K N 0.945 121.050 120.400 -0.493 0.000 2.354 123 K HA 0.339 4.928 4.320 0.448 0.000 0.194 123 K C 0.398 176.561 176.600 -0.728 0.000 1.038 123 K CA -0.015 55.882 56.287 -0.649 0.000 1.052 123 K CB 1.037 33.001 32.500 -0.895 0.000 0.861 123 K HN 0.771 nan 8.250 nan 0.000 0.535 124 G N 1.073 109.490 108.800 -0.638 0.000 2.616 124 G HA2 0.414 4.643 3.960 0.448 0.000 0.294 124 G HA3 0.414 4.643 3.960 0.448 0.000 0.294 124 G C -2.515 172.481 174.900 0.160 0.000 1.489 124 G CA -0.763 44.297 45.100 -0.067 0.000 0.836 124 G HN -0.032 nan 8.290 nan 0.000 0.527 125 L N 1.364 122.728 121.223 0.237 0.000 2.356 125 L HA 0.834 5.443 4.340 0.448 0.000 0.277 125 L C -0.870 176.049 176.870 0.081 0.000 0.996 125 L CA -1.067 53.862 54.840 0.149 0.000 0.822 125 L CB 1.387 43.507 42.059 0.101 0.000 1.256 125 L HN 0.468 nan 8.230 nan 0.000 0.413 126 I N 5.898 126.491 120.570 0.039 0.000 2.382 126 I HA 0.442 4.881 4.170 0.448 0.000 0.286 126 I C -0.891 175.203 176.117 -0.037 0.000 1.002 126 I CA -0.831 60.424 61.300 -0.075 0.000 1.135 126 I CB 1.878 39.833 38.000 -0.075 0.000 1.288 126 I HN 0.254 nan 8.210 nan 0.000 0.448 127 V N 4.932 124.820 119.914 -0.043 0.000 2.326 127 V HA 0.289 4.677 4.120 0.448 0.000 0.281 127 V C 0.029 176.130 176.094 0.013 0.000 1.015 127 V CA -0.374 61.929 62.300 0.004 0.000 0.823 127 V CB 1.328 33.171 31.823 0.033 0.000 1.009 127 V HN 0.723 nan 8.190 nan 0.000 0.436 128 S N 3.480 119.192 115.700 0.020 0.000 2.420 128 S HA 0.553 5.292 4.470 0.448 0.000 0.313 128 S C 1.039 175.621 174.600 -0.030 0.000 1.079 128 S CA 0.211 58.423 58.200 0.020 0.000 1.104 128 S CB 1.079 64.309 63.200 0.050 0.000 0.969 128 S HN 1.417 nan 8.310 nan 0.000 0.471 129 G N 3.142 111.943 108.800 0.001 0.000 2.305 129 G HA2 -0.186 4.043 3.960 0.448 0.000 0.287 129 G HA3 -0.186 4.043 3.960 0.448 0.000 0.287 129 G C 0.410 175.382 174.900 0.120 0.000 1.036 129 G CA 0.018 45.138 45.100 0.034 0.000 0.887 129 G HN 0.982 nan 8.290 nan 0.000 0.505 130 G N -1.013 107.850 108.800 0.104 0.000 0.000 130 G HA2 0.936 5.165 3.960 0.448 0.000 0.000 130 G HA3 0.936 5.165 3.960 0.448 0.000 0.000 130 G C -0.087 174.909 174.900 0.160 0.000 0.000 130 G CA -0.436 44.740 45.100 0.127 0.000 0.000 130 G HN 1.558 nan 8.290 nan 0.000 0.000 131 L N -2.996 118.345 121.223 0.195 0.000 2.466 131 L HA 0.675 5.283 4.340 0.448 0.000 0.258 131 L C 0.441 177.506 176.870 0.326 0.000 0.973 131 L CA -0.645 54.333 54.840 0.230 0.000 0.826 131 L CB 2.222 44.428 42.059 0.244 0.000 1.372 131 L HN 0.499 nan 8.230 nan 0.000 0.409 132 S N -0.624 115.208 115.700 0.220 0.000 2.539 132 S HA 0.289 5.027 4.470 0.448 0.000 0.221 132 S C 0.476 175.033 174.600 -0.072 0.000 0.987 132 S CA 0.266 58.532 58.200 0.110 0.000 0.929 132 S CB 0.117 63.329 63.200 0.020 0.000 0.832 132 S HN 0.813 nan 8.310 nan 0.000 0.492 133 S N -0.058 115.703 115.700 0.101 0.000 2.603 133 S HA 0.506 5.245 4.470 0.448 0.000 0.274 133 S C 0.444 175.164 174.600 0.200 0.000 1.168 133 S CA -0.579 57.662 58.200 0.068 0.000 0.963 133 S CB 1.498 64.703 63.200 0.010 0.000 1.078 133 S HN 0.012 nan 8.310 nan 0.000 0.477 134 V N 6.052 126.124 119.914 0.263 0.000 2.346 134 V HA 0.063 4.452 4.120 0.448 0.000 0.244 134 V C -1.107 175.081 176.094 0.157 0.000 1.037 134 V CA 1.179 63.625 62.300 0.243 0.000 1.029 134 V CB -1.302 30.686 31.823 0.276 0.000 0.663 134 V HN 0.626 nan 8.190 nan 0.000 0.454 135 P HA -0.188 nan 4.420 nan 0.000 0.216 135 P C 1.954 179.305 177.300 0.086 0.000 1.153 135 P CA 1.343 64.498 63.100 0.093 0.000 0.858 135 P CB -0.060 31.682 31.700 0.070 0.000 0.789 136 L N -0.811 120.461 121.223 0.082 0.000 1.989 136 L HA -0.171 4.438 4.340 0.448 0.000 0.211 136 L C 2.052 178.977 176.870 0.091 0.000 1.071 136 L CA 2.296 57.181 54.840 0.076 0.000 0.749 136 L CB -1.675 40.425 42.059 0.069 0.000 0.890 136 L HN -0.054 nan 8.230 nan 0.000 0.431 137 T N -0.944 113.679 114.554 0.114 0.000 2.720 137 T HA -0.184 4.435 4.350 0.448 0.000 0.268 137 T C 1.927 176.697 174.700 0.116 0.000 1.037 137 T CA 1.746 63.920 62.100 0.123 0.000 1.144 137 T CB -0.415 68.542 68.868 0.148 0.000 0.864 137 T HN 0.238 nan 8.240 nan 0.000 0.444 138 V N 1.449 121.430 119.914 0.113 0.000 2.358 138 V HA -0.128 4.261 4.120 0.448 0.000 0.246 138 V C 2.484 178.634 176.094 0.095 0.000 1.047 138 V CA 1.551 63.916 62.300 0.109 0.000 1.035 138 V CB -0.519 31.366 31.823 0.103 0.000 0.658 138 V HN 0.440 nan 8.190 nan 0.000 0.452 139 K N -0.273 120.177 120.400 0.083 0.000 2.152 139 K HA -0.214 4.375 4.320 0.448 0.000 0.206 139 K C 2.059 178.701 176.600 0.069 0.000 1.048 139 K CA 1.482 57.811 56.287 0.070 0.000 0.933 139 K CB 0.000 32.537 32.500 0.061 0.000 0.721 139 K HN 0.438 nan 8.250 nan 0.000 0.447 140 E N 0.034 120.280 120.200 0.076 0.000 2.170 140 E HA -0.056 4.563 4.350 0.448 0.000 0.191 140 E C 1.966 178.612 176.600 0.076 0.000 0.981 140 E CA 0.705 57.147 56.400 0.071 0.000 0.830 140 E CB 0.054 29.797 29.700 0.073 0.000 0.775 140 E HN 0.436 nan 8.360 nan 0.000 0.470 141 M N 0.402 120.063 119.600 0.101 0.000 2.254 141 M HA -0.093 4.656 4.480 0.448 0.000 0.265 141 M C 1.719 178.074 176.300 0.091 0.000 1.066 141 M CA 1.010 56.391 55.300 0.134 0.000 1.123 141 M CB -0.390 32.321 32.600 0.185 0.000 1.388 141 M HN 0.077 nan 8.290 nan 0.000 0.425 142 N N 0.179 118.922 118.700 0.071 0.000 2.104 142 N HA -0.193 4.816 4.740 0.448 0.000 0.190 142 N C 1.803 177.344 175.510 0.052 0.000 1.024 142 N CA 0.970 54.048 53.050 0.048 0.000 0.853 142 N CB -0.186 38.336 38.487 0.059 0.000 1.008 142 N HN 0.295 nan 8.380 nan 0.000 0.424 143 R N 1.335 121.871 120.500 0.061 0.000 2.081 143 R HA -0.073 4.536 4.340 0.448 0.000 0.235 143 R C 2.029 178.373 176.300 0.074 0.000 1.131 143 R CA 0.937 57.074 56.100 0.061 0.000 0.960 143 R CB -0.185 30.148 30.300 0.056 0.000 0.856 143 R HN 0.228 nan 8.270 nan 0.000 0.436 144 L N 0.453 121.719 121.223 0.072 0.000 2.046 144 L HA -0.196 4.413 4.340 0.448 0.000 0.208 144 L C 2.441 179.435 176.870 0.207 0.000 1.077 144 L CA 1.344 56.226 54.840 0.071 0.000 0.747 144 L CB -0.386 41.626 42.059 -0.078 0.000 0.896 144 L HN 0.275 nan 8.230 nan 0.000 0.432 145 I N -0.280 120.403 120.570 0.188 0.000 2.286 145 I HA -0.294 4.145 4.170 0.448 0.000 0.248 145 I C 2.037 178.220 176.117 0.110 0.000 1.115 145 I CA 1.167 62.533 61.300 0.111 0.000 1.392 145 I CB -0.438 37.487 38.000 -0.124 0.000 1.065 145 I HN 0.295 nan 8.210 nan 0.000 0.418 146 D N 0.872 121.326 120.400 0.089 0.000 2.178 146 D HA -0.146 4.763 4.640 0.448 0.000 0.202 146 D C 1.902 178.262 176.300 0.101 0.000 0.974 146 D CA 1.103 55.152 54.000 0.081 0.000 0.841 146 D CB -0.159 40.680 40.800 0.065 0.000 0.953 146 D HN 0.486 nan 8.370 nan 0.000 0.478 147 E N 0.072 120.346 120.200 0.123 0.000 2.427 147 E HA -0.044 4.575 4.350 0.448 0.000 0.196 147 E C 0.371 177.073 176.600 0.170 0.000 1.028 147 E CA -0.205 56.276 56.400 0.135 0.000 0.864 147 E CB 0.261 30.046 29.700 0.141 0.000 0.813 147 E HN 0.097 nan 8.360 nan 0.000 0.514 148 L N 2.508 123.855 121.223 0.206 0.000 2.461 148 L HA 0.070 4.678 4.340 0.448 0.000 0.272 148 L C -1.991 174.986 176.870 0.177 0.000 1.197 148 L CA -1.793 53.200 54.840 0.255 0.000 0.836 148 L CB 0.008 42.257 42.059 0.318 0.000 1.105 148 L HN -0.110 nan 8.230 nan 0.000 0.477 149 P HA -0.047 nan 4.420 nan 0.000 0.262 149 P C 0.331 177.657 177.300 0.044 0.000 1.199 149 P CA 0.247 63.396 63.100 0.082 0.000 0.763 149 P CB 0.570 32.299 31.700 0.048 0.000 0.790 150 A N 5.583 128.413 122.820 0.016 0.000 1.942 150 A HA -0.342 4.247 4.320 0.448 0.000 0.227 150 A C 2.201 179.748 177.584 -0.061 0.000 1.445 150 A CA 2.867 54.900 52.037 -0.007 0.000 0.704 150 A CB -1.625 17.364 19.000 -0.018 0.000 0.841 150 A HN 0.637 nan 8.150 nan 0.000 0.495 151 K N -1.610 118.686 120.400 -0.174 0.000 2.071 151 K HA -0.279 4.310 4.320 0.448 0.000 0.217 151 K C 1.817 178.204 176.600 -0.355 0.000 1.054 151 K CA 2.574 58.652 56.287 -0.347 0.000 0.937 151 K CB -0.439 31.681 32.500 -0.634 0.000 0.719 151 K HN 0.674 nan 8.250 nan 0.000 0.454 152 Y N -0.371 119.876 120.300 -0.087 0.000 2.448 152 Y HA 0.062 4.882 4.550 0.451 0.000 0.289 152 Y C 2.572 178.472 175.900 -0.000 0.000 1.114 152 Y CA 0.718 58.786 58.100 -0.054 0.000 1.235 152 Y CB -0.110 38.289 38.460 -0.102 0.000 1.045 152 Y HN 0.096 nan 8.280 nan 0.000 0.554 153 R N 1.037 121.622 120.500 0.142 0.000 2.070 153 R HA -0.177 4.432 4.340 0.448 0.000 0.233 153 R C 1.160 177.510 176.300 0.083 0.000 1.137 153 R CA 2.341 58.499 56.100 0.098 0.000 0.945 153 R CB -0.372 29.977 30.300 0.082 0.000 0.845 153 R HN 0.239 nan 8.270 nan 0.000 0.430 154 D N 0.225 120.661 120.400 0.061 0.000 2.182 154 D HA -0.122 4.787 4.640 0.448 0.000 0.201 154 D C 1.708 178.076 176.300 0.114 0.000 0.986 154 D CA 1.554 55.588 54.000 0.057 0.000 0.847 154 D CB -0.061 40.752 40.800 0.022 0.000 0.942 154 D HN 0.431 nan 8.370 nan 0.000 0.467 155 A N 0.301 123.222 122.820 0.169 0.000 1.855 155 A HA -0.122 4.467 4.320 0.448 0.000 0.215 155 A C 2.241 180.099 177.584 0.458 0.000 1.191 155 A CA 0.869 53.114 52.037 0.347 0.000 0.613 155 A CB -0.741 18.418 19.000 0.264 0.000 0.829 155 A HN 0.191 nan 8.150 nan 0.000 0.442 156 I N -0.723 120.016 120.570 0.282 0.000 2.264 156 I HA -0.263 4.176 4.170 0.448 0.000 0.248 156 I C 2.515 178.871 176.117 0.397 0.000 1.111 156 I CA 1.533 63.031 61.300 0.330 0.000 1.382 156 I CB -0.174 37.843 38.000 0.029 0.000 1.060 156 I HN 0.312 nan 8.210 nan 0.000 0.418 157 K N 0.355 120.887 120.400 0.220 0.000 2.167 157 K HA -0.146 4.442 4.320 0.448 0.000 0.203 157 K C 2.119 178.776 176.600 0.096 0.000 1.052 157 K CA 0.725 57.099 56.287 0.145 0.000 0.956 157 K CB 0.113 32.661 32.500 0.081 0.000 0.735 157 K HN 0.189 nan 8.250 nan 0.000 0.451 158 K N 0.127 120.571 120.400 0.074 0.000 1.980 158 K HA -0.117 4.472 4.320 0.448 0.000 0.208 158 K C 1.673 178.154 176.600 -0.197 0.000 1.043 158 K CA 1.359 57.572 56.287 -0.124 0.000 0.938 158 K CB -0.115 32.208 32.500 -0.296 0.000 0.724 158 K HN 0.036 nan 8.250 nan 0.000 0.438 159 Y N 0.210 120.536 120.300 0.044 0.000 2.561 159 Y HA 0.069 4.888 4.550 0.448 0.000 0.291 159 Y C 2.180 177.874 175.900 -0.344 0.000 1.141 159 Y CA 0.736 58.757 58.100 -0.131 0.000 1.303 159 Y CB -0.314 38.086 38.460 -0.099 0.000 1.015 159 Y HN 0.299 nan 8.280 nan 0.000 0.547 160 G N -1.084 107.736 108.800 0.034 0.000 2.394 160 G HA2 -0.195 4.034 3.960 0.448 0.000 0.215 160 G HA3 -0.195 4.034 3.960 0.448 0.000 0.215 160 G C 1.854 176.731 174.900 -0.039 0.000 1.165 160 G CA 1.000 46.125 45.100 0.042 0.000 0.784 160 G HN 0.310 nan 8.290 nan 0.000 0.535 161 S N 0.424 116.111 115.700 -0.022 0.000 2.481 161 S HA -0.040 4.699 4.470 0.448 0.000 0.231 161 S C 2.364 176.909 174.600 -0.091 0.000 0.996 161 S CA 1.232 59.414 58.200 -0.031 0.000 0.942 161 S CB -0.070 63.119 63.200 -0.019 0.000 0.768 161 S HN 0.561 nan 8.310 nan 0.000 0.520 162 S N 0.105 115.709 115.700 -0.161 0.000 2.557 162 S HA 0.373 5.112 4.470 0.448 0.000 0.223 162 S C 1.316 175.755 174.600 -0.269 0.000 0.969 162 S CA 0.402 58.499 58.200 -0.172 0.000 0.927 162 S CB 0.068 63.174 63.200 -0.157 0.000 0.806 162 S HN 0.555 nan 8.310 nan 0.000 0.489 163 G N 1.350 109.880 108.800 -0.451 0.000 2.296 163 G HA2 -0.273 3.956 3.960 0.448 0.000 0.282 163 G HA3 -0.273 3.956 3.960 0.448 0.000 0.282 163 G C 0.187 174.536 174.900 -0.917 0.000 1.014 163 G CA 0.436 45.041 45.100 -0.826 0.000 0.812 163 G HN 0.654 nan 8.290 nan 0.000 0.508 164 S N 0.082 115.358 115.700 -0.707 0.000 3.812 164 S HA 0.387 5.126 4.470 0.448 0.000 0.195 164 S C 1.131 175.425 174.600 -0.510 0.000 1.460 164 S CA -0.419 57.544 58.200 -0.395 0.000 1.052 164 S CB -0.214 62.942 63.200 -0.072 0.000 1.385 164 S HN 0.466 nan 8.310 nan 0.000 0.490 165 Y N 1.290 121.406 120.300 -0.306 0.000 2.571 165 Y HA -0.068 4.751 4.550 0.449 0.000 0.294 165 Y C 2.522 178.385 175.900 -0.062 0.000 1.141 165 Y CA 0.359 58.249 58.100 -0.350 0.000 1.308 165 Y CB -0.059 38.300 38.460 -0.169 0.000 1.002 165 Y HN 0.475 nan 8.280 nan 0.000 0.551 166 E N 1.207 121.432 120.200 0.042 0.000 2.285 166 E HA -0.131 4.488 4.350 0.448 0.000 0.194 166 E C -0.021 176.575 176.600 -0.006 0.000 0.997 166 E CA 0.257 56.679 56.400 0.036 0.000 0.845 166 E CB -0.703 29.006 29.700 0.015 0.000 0.782 166 E HN 0.388 nan 8.360 nan 0.000 0.491 167 N N 3.268 121.929 118.700 -0.065 0.000 2.412 167 N HA -0.041 4.967 4.740 0.448 0.000 0.254 167 N C -1.407 174.025 175.510 -0.131 0.000 1.232 167 N CA -0.769 52.185 53.050 -0.159 0.000 0.880 167 N CB 1.039 39.273 38.487 -0.423 0.000 1.076 167 N HN -0.154 nan 8.380 nan 0.000 0.458 168 P HA -0.152 nan 4.420 nan 0.000 0.218 168 P C 0.513 177.750 177.300 -0.105 0.000 1.149 168 P CA 1.299 64.347 63.100 -0.086 0.000 0.817 168 P CB 0.285 31.944 31.700 -0.069 0.000 0.785 169 E N -1.154 118.922 120.200 -0.206 0.000 2.072 169 E HA -0.196 4.423 4.350 0.448 0.000 0.191 169 E C 2.123 178.658 176.600 -0.108 0.000 0.985 169 E CA 0.720 57.018 56.400 -0.170 0.000 0.801 169 E CB -0.506 29.062 29.700 -0.220 0.000 0.750 169 E HN 0.177 nan 8.360 nan 0.000 0.452 170 Y N 1.260 121.344 120.300 -0.360 0.000 2.242 170 Y HA -0.237 4.583 4.550 0.449 0.000 0.291 170 Y C 2.252 178.158 175.900 0.009 0.000 1.137 170 Y CA 1.369 59.407 58.100 -0.105 0.000 1.181 170 Y CB 0.097 38.492 38.460 -0.108 0.000 0.989 170 Y HN 0.001 nan 8.280 nan 0.000 0.527 171 Q N 0.637 120.457 119.800 0.033 0.000 2.030 171 Q HA -0.263 4.346 4.340 0.448 0.000 0.204 171 Q C 2.266 178.230 176.000 -0.059 0.000 0.986 171 Q CA 2.012 57.799 55.803 -0.026 0.000 0.843 171 Q CB -0.622 28.107 28.738 -0.016 0.000 0.904 171 Q HN 0.654 nan 8.270 nan 0.000 0.420 172 E N -0.097 120.099 120.200 -0.006 0.000 2.097 172 E HA -0.220 4.399 4.350 0.448 0.000 0.196 172 E C 1.799 178.473 176.600 0.124 0.000 1.000 172 E CA 1.147 57.585 56.400 0.064 0.000 0.804 172 E CB 0.031 29.808 29.700 0.128 0.000 0.740 172 E HN 0.325 nan 8.360 nan 0.000 0.454 173 A N 0.327 123.239 122.820 0.154 0.000 1.877 173 A HA -0.144 4.445 4.320 0.448 0.000 0.216 173 A C 2.406 180.036 177.584 0.077 0.000 1.186 173 A CA 1.472 53.624 52.037 0.193 0.000 0.620 173 A CB -0.700 18.377 19.000 0.129 0.000 0.822 173 A HN 0.215 nan 8.150 nan 0.000 0.443 174 V N 1.404 121.272 119.914 -0.076 0.000 2.469 174 V HA -0.256 4.133 4.120 0.448 0.000 0.251 174 V C 2.509 178.514 176.094 -0.148 0.000 1.064 174 V CA 2.116 64.361 62.300 -0.092 0.000 1.066 174 V CB -0.994 30.626 31.823 -0.338 0.000 0.667 174 V HN 0.732 nan 8.190 nan 0.000 0.461 175 N N -0.320 118.324 118.700 -0.094 0.000 2.109 175 N HA -0.208 4.801 4.740 0.448 0.000 0.188 175 N C 2.009 177.596 175.510 0.128 0.000 1.034 175 N CA 1.851 54.883 53.050 -0.030 0.000 0.846 175 N CB -0.243 38.180 38.487 -0.107 0.000 1.010 175 N HN 0.542 nan 8.380 nan 0.000 0.425 176 Y N 0.924 121.149 120.300 -0.125 0.000 2.053 176 Y HA -0.262 4.560 4.550 0.453 0.000 0.277 176 Y C 2.405 178.321 175.900 0.027 0.000 1.159 176 Y CA 2.169 60.125 58.100 -0.241 0.000 1.125 176 Y CB -1.068 36.882 38.460 -0.851 0.000 0.969 176 Y HN 0.060 nan 8.280 nan 0.000 0.492 177 F N -0.397 119.617 119.950 0.107 0.000 2.087 177 F HA -0.363 4.436 4.527 0.452 0.000 0.299 177 F C 1.983 177.979 175.800 0.326 0.000 1.100 177 F CA 2.018 60.150 58.000 0.219 0.000 1.226 177 F CB -0.926 38.271 39.000 0.329 0.000 0.983 177 F HN 0.148 nan 8.300 nan 0.000 0.479 178 Y N -0.005 120.570 120.300 0.458 0.000 2.128 178 Y HA -0.237 4.584 4.550 0.452 0.000 0.284 178 Y C 2.762 178.798 175.900 0.226 0.000 1.154 178 Y CA 1.744 60.085 58.100 0.402 0.000 1.149 178 Y CB -1.456 37.341 38.460 0.561 0.000 0.976 178 Y HN 0.243 nan 8.280 nan 0.000 0.505 179 H N -1.008 118.229 119.070 0.278 0.000 2.563 179 H HA -0.066 4.760 4.556 0.451 0.000 0.272 179 H C 1.326 176.519 175.328 -0.226 0.000 1.005 179 H CA 0.784 56.903 56.048 0.119 0.000 1.171 179 H CB 0.440 30.207 29.762 0.008 0.000 1.351 179 H HN 0.369 nan 8.280 nan 0.000 0.602 180 Q N -1.222 118.384 119.800 -0.324 0.000 2.422 180 Q HA 0.046 4.655 4.340 0.448 0.000 0.255 180 Q C 1.156 176.672 176.000 -0.806 0.000 0.864 180 Q CA 0.480 55.859 55.803 -0.706 0.000 0.968 180 Q CB 0.943 29.056 28.738 -1.041 0.000 1.130 180 Q HN 0.447 nan 8.270 nan 0.000 0.556 181 H N -1.584 117.294 119.070 -0.320 0.000 3.360 181 H HA 0.193 5.016 4.556 0.445 0.000 0.262 181 H C 0.827 176.066 175.328 -0.149 0.000 1.149 181 H CA 0.124 56.018 56.048 -0.257 0.000 1.181 181 H CB 1.164 30.617 29.762 -0.514 0.000 1.564 181 H HN 0.136 nan 8.280 nan 0.000 0.565 182 L N -0.057 121.105 121.223 -0.102 0.000 2.356 182 L HA 0.373 4.982 4.340 0.448 0.000 0.193 182 L C 0.107 176.789 176.870 -0.313 0.000 1.087 182 L CA 1.228 55.934 54.840 -0.224 0.000 0.817 182 L CB 0.721 42.514 42.059 -0.442 0.000 1.035 182 L HN 0.034 nan 8.230 nan 0.000 0.482 183 L N 1.012 121.977 121.223 -0.431 0.000 2.555 183 L HA 0.388 4.997 4.340 0.448 0.000 0.264 183 L C -0.816 175.884 176.870 -0.283 0.000 0.972 183 L CA -0.410 54.113 54.840 -0.527 0.000 0.876 183 L CB 1.234 42.557 42.059 -1.227 0.000 1.216 183 L HN 0.107 nan 8.230 nan 0.000 0.415 184 R N 3.076 123.488 120.500 -0.147 0.000 2.612 184 R HA 0.338 4.947 4.340 0.448 0.000 0.273 184 R C -0.466 175.832 176.300 -0.003 0.000 1.376 184 R CA -0.018 56.044 56.100 -0.065 0.000 1.171 184 R CB 0.262 30.522 30.300 -0.066 0.000 1.151 184 R HN 0.598 nan 8.270 nan 0.000 0.560 185 S N -0.752 114.996 115.700 0.081 0.000 2.586 185 S HA 0.141 4.879 4.470 0.448 0.000 0.277 185 S C 0.279 175.036 174.600 0.263 0.000 1.131 185 S CA -1.117 57.161 58.200 0.129 0.000 0.848 185 S CB 1.446 64.694 63.200 0.080 0.000 1.091 185 S HN 0.291 nan 8.310 nan 0.000 0.453 186 E N 1.014 121.328 120.200 0.190 0.000 2.016 186 E HA -0.055 4.564 4.350 0.448 0.000 0.190 186 E C -0.102 176.595 176.600 0.162 0.000 0.985 186 E CA 1.153 57.657 56.400 0.173 0.000 0.802 186 E CB -0.176 29.574 29.700 0.083 0.000 0.762 186 E HN 0.750 nan 8.360 nan 0.000 0.448 187 D N 0.381 120.863 120.400 0.136 0.000 2.468 187 D HA 0.041 4.950 4.640 0.448 0.000 0.218 187 D C -0.970 175.433 176.300 0.171 0.000 1.155 187 D CA -0.412 53.649 54.000 0.102 0.000 0.924 187 D CB -0.024 40.805 40.800 0.048 0.000 1.029 187 D HN -0.100 nan 8.370 nan 0.000 0.515 188 W N 5.143 126.361 121.300 -0.137 0.000 2.264 188 W HA 0.196 5.132 4.660 0.459 0.000 0.331 188 W C -1.622 174.728 176.519 -0.282 0.000 1.364 188 W CA -2.419 54.785 57.345 -0.235 0.000 1.253 188 W CB -0.404 28.914 29.460 -0.236 0.000 1.215 188 W HN 0.328 nan 8.180 nan 0.000 0.561 189 P HA 0.047 nan 4.420 nan 0.000 0.269 189 P C -2.053 175.060 177.300 -0.313 0.000 1.215 189 P CA -0.856 62.005 63.100 -0.398 0.000 0.780 189 P CB 0.981 32.120 31.700 -0.936 0.000 0.898 190 P HA -0.203 nan 4.420 nan 0.000 0.214 190 P C 1.376 178.578 177.300 -0.163 0.000 1.163 190 P CA 1.698 64.712 63.100 -0.143 0.000 0.889 190 P CB -0.099 31.544 31.700 -0.096 0.000 0.790 191 E N -0.772 119.314 120.200 -0.190 0.000 2.169 191 E HA -0.169 4.450 4.350 0.448 0.000 0.202 191 E C 1.973 178.518 176.600 -0.093 0.000 1.016 191 E CA 1.173 57.510 56.400 -0.105 0.000 0.817 191 E CB -1.286 28.440 29.700 0.044 0.000 0.736 191 E HN 0.055 nan 8.360 nan 0.000 0.462 192 V N 0.356 120.110 119.914 -0.267 0.000 2.323 192 V HA -0.197 4.192 4.120 0.448 0.000 0.244 192 V C 2.123 178.154 176.094 -0.106 0.000 1.041 192 V CA 1.438 63.607 62.300 -0.218 0.000 1.025 192 V CB -0.351 31.184 31.823 -0.481 0.000 0.656 192 V HN 0.261 nan 8.190 nan 0.000 0.451 193 L N -0.171 121.011 121.223 -0.069 0.000 2.141 193 L HA -0.163 4.446 4.340 0.448 0.000 0.209 193 L C 2.523 179.352 176.870 -0.068 0.000 1.094 193 L CA 1.359 56.190 54.840 -0.015 0.000 0.763 193 L CB -0.540 41.508 42.059 -0.020 0.000 0.908 193 L HN 0.288 nan 8.230 nan 0.000 0.437 194 K N 0.245 120.595 120.400 -0.084 0.000 2.057 194 K HA -0.086 4.503 4.320 0.448 0.000 0.206 194 K C 2.164 178.745 176.600 -0.032 0.000 1.050 194 K CA 1.585 57.804 56.287 -0.113 0.000 0.935 194 K CB -0.170 32.282 32.500 -0.080 0.000 0.715 194 K HN 0.024 nan 8.250 nan 0.000 0.439 195 S N 0.478 116.198 115.700 0.034 0.000 2.402 195 S HA -0.008 4.731 4.470 0.448 0.000 0.229 195 S C 1.741 176.334 174.600 -0.011 0.000 1.021 195 S CA 1.054 59.303 58.200 0.081 0.000 0.974 195 S CB -0.213 63.065 63.200 0.130 0.000 0.800 195 S HN 0.231 nan 8.310 nan 0.000 0.484 196 L N 1.035 122.216 121.223 -0.070 0.000 2.109 196 L HA -0.054 4.555 4.340 0.448 0.000 0.207 196 L C 2.685 179.485 176.870 -0.118 0.000 1.086 196 L CA 1.172 55.949 54.840 -0.105 0.000 0.760 196 L CB -0.399 41.645 42.059 -0.026 0.000 0.910 196 L HN 0.360 nan 8.230 nan 0.000 0.437 197 E N -0.391 119.742 120.200 -0.112 0.000 2.051 197 E HA -0.253 4.366 4.350 0.448 0.000 0.192 197 E C 2.235 178.750 176.600 -0.142 0.000 0.991 197 E CA 1.355 57.662 56.400 -0.156 0.000 0.799 197 E CB -0.074 29.491 29.700 -0.224 0.000 0.748 197 E HN 0.336 nan 8.360 nan 0.000 0.449 198 Y N 0.385 120.616 120.300 -0.114 0.000 2.128 198 Y HA -0.204 4.614 4.550 0.447 0.000 0.284 198 Y C 2.335 178.166 175.900 -0.116 0.000 1.154 198 Y CA 1.393 59.430 58.100 -0.105 0.000 1.149 198 Y CB -0.775 37.618 38.460 -0.112 0.000 0.976 198 Y HN 0.167 nan 8.280 nan 0.000 0.505 199 A N -0.614 122.207 122.820 0.002 0.000 2.070 199 A HA -0.204 4.385 4.320 0.448 0.000 0.220 199 A C 2.045 179.514 177.584 -0.191 0.000 1.159 199 A CA 1.736 53.693 52.037 -0.133 0.000 0.656 199 A CB -0.576 18.202 19.000 -0.369 0.000 0.800 199 A HN 0.555 nan 8.150 nan 0.000 0.453 200 E N -0.943 119.156 120.200 -0.167 0.000 2.474 200 E HA 0.047 4.666 4.350 0.448 0.000 0.194 200 E C 1.719 178.292 176.600 -0.045 0.000 1.041 200 E CA -0.004 56.316 56.400 -0.132 0.000 0.874 200 E CB 0.087 29.701 29.700 -0.143 0.000 0.914 200 E HN 0.604 nan 8.360 nan 0.000 0.498 201 R N -0.458 120.038 120.500 -0.007 0.000 2.316 201 R HA 0.210 4.819 4.340 0.448 0.000 0.201 201 R C 0.735 177.078 176.300 0.071 0.000 0.888 201 R CA -0.333 55.781 56.100 0.024 0.000 1.041 201 R CB 0.542 30.850 30.300 0.012 0.000 1.115 201 R HN -0.120 nan 8.270 nan 0.000 0.559 202 R N 0.693 121.248 120.500 0.093 0.000 2.524 202 R HA 0.265 4.874 4.340 0.448 0.000 0.236 202 R C 0.835 177.214 176.300 0.133 0.000 1.240 202 R CA -0.457 55.712 56.100 0.115 0.000 1.111 202 R CB 0.107 30.470 30.300 0.105 0.000 1.436 202 R HN 0.027 nan 8.270 nan 0.000 0.573 203 N N -0.380 118.430 118.700 0.183 0.000 2.510 203 N HA -0.021 4.988 4.740 0.448 0.000 0.186 203 N C 1.781 177.472 175.510 0.303 0.000 1.051 203 N CA 0.426 53.619 53.050 0.240 0.000 0.877 203 N CB 0.050 38.709 38.487 0.287 0.000 1.183 203 N HN 0.047 nan 8.380 nan 0.000 0.443 204 V N 1.910 121.981 119.914 0.262 0.000 2.252 204 V HA -0.334 4.055 4.120 0.448 0.000 0.255 204 V C 2.111 178.262 176.094 0.096 0.000 1.071 204 V CA 1.925 64.283 62.300 0.096 0.000 1.050 204 V CB -0.856 30.812 31.823 -0.258 0.000 0.654 204 V HN 0.270 nan 8.190 nan 0.000 0.448 205 Y N 0.848 121.126 120.300 -0.036 0.000 2.053 205 Y HA -0.334 4.484 4.550 0.446 0.000 0.277 205 Y C 2.882 178.767 175.900 -0.025 0.000 1.159 205 Y CA 2.629 60.692 58.100 -0.061 0.000 1.125 205 Y CB -0.325 38.103 38.460 -0.053 0.000 0.969 205 Y HN 0.091 nan 8.280 nan 0.000 0.492 206 R N 0.147 120.772 120.500 0.208 0.000 2.105 206 R HA -0.179 4.430 4.340 0.448 0.000 0.239 206 R C 1.958 178.290 176.300 0.052 0.000 1.135 206 R CA 2.182 58.353 56.100 0.117 0.000 0.967 206 R CB -0.445 29.932 30.300 0.128 0.000 0.861 206 R HN 0.526 nan 8.270 nan 0.000 0.442 207 I N -0.554 120.078 120.570 0.103 0.000 2.585 207 I HA -0.117 4.322 4.170 0.448 0.000 0.254 207 I C 2.140 178.304 176.117 0.078 0.000 1.129 207 I CA 0.731 62.095 61.300 0.108 0.000 1.455 207 I CB 0.041 38.156 38.000 0.192 0.000 1.111 207 I HN 0.203 nan 8.210 nan 0.000 0.433 208 M N -0.423 119.204 119.600 0.044 0.000 2.447 208 M HA -0.024 4.724 4.480 0.448 0.000 0.266 208 M C 1.951 178.150 176.300 -0.167 0.000 1.120 208 M CA 0.941 56.220 55.300 -0.035 0.000 1.166 208 M CB -0.147 32.402 32.600 -0.084 0.000 1.349 208 M HN 0.232 nan 8.290 nan 0.000 0.463 209 N N 0.120 118.629 118.700 -0.318 0.000 2.433 209 N HA 0.170 5.179 4.740 0.448 0.000 0.213 209 N C 0.616 175.928 175.510 -0.329 0.000 1.032 209 N CA 1.566 54.358 53.050 -0.431 0.000 1.047 209 N CB 1.038 39.005 38.487 -0.867 0.000 1.293 209 N HN 0.312 nan 8.380 nan 0.000 0.524 210 G N -0.438 108.117 108.800 -0.409 0.000 2.350 210 G HA2 0.061 4.290 3.960 0.448 0.000 0.276 210 G HA3 0.061 4.290 3.960 0.448 0.000 0.276 210 G C -2.386 172.412 174.900 -0.169 0.000 1.313 210 G CA -0.241 44.727 45.100 -0.221 0.000 0.903 210 G HN 0.143 nan 8.290 nan 0.000 0.490 211 P HA 0.017 nan 4.420 nan 0.000 0.213 211 P C 0.598 177.835 177.300 -0.105 0.000 1.170 211 P CA 2.143 65.048 63.100 -0.325 0.000 0.902 211 P CB -0.050 31.056 31.700 -0.989 0.000 0.789 212 N N -4.287 114.305 118.700 -0.180 0.000 3.157 212 N HA 0.190 5.199 4.740 0.448 0.000 0.291 212 N C 0.515 175.954 175.510 -0.119 0.000 1.515 212 N CA -0.733 52.264 53.050 -0.089 0.000 0.807 212 N CB -0.129 38.154 38.487 -0.341 0.000 1.672 212 N HN -0.374 nan 8.380 nan 0.000 0.592 213 Q N -1.084 118.703 119.800 -0.021 0.000 2.173 213 Q HA -0.069 4.540 4.340 0.448 0.000 0.208 213 Q C 0.695 176.668 176.000 -0.044 0.000 0.989 213 Q CA 2.452 58.239 55.803 -0.027 0.000 0.872 213 Q CB -0.399 28.312 28.738 -0.045 0.000 0.909 213 Q HN 0.731 nan 8.270 nan 0.000 0.420 214 F N -4.015 115.956 119.950 0.034 0.000 2.678 214 F HA 0.438 5.232 4.527 0.446 0.000 0.305 214 F C 0.139 175.935 175.800 -0.007 0.000 1.090 214 F CA -0.412 57.565 58.000 -0.040 0.000 1.272 214 F CB -0.032 38.822 39.000 -0.244 0.000 1.060 214 F HN -0.341 nan 8.300 nan 0.000 0.576 215 T N 3.506 118.008 114.554 -0.088 0.000 3.400 215 T HA 0.404 5.022 4.350 0.448 0.000 0.362 215 T C 0.167 174.838 174.700 -0.048 0.000 1.823 215 T CA -0.170 61.933 62.100 0.004 0.000 1.374 215 T CB -0.430 68.392 68.868 -0.076 0.000 1.130 215 T HN 0.132 nan 8.240 nan 0.000 0.744 216 I N 3.178 123.749 120.570 0.002 0.000 2.227 216 I HA 0.146 4.585 4.170 0.448 0.000 0.297 216 I C 1.554 177.674 176.117 0.006 0.000 1.173 216 I CA -0.213 61.072 61.300 -0.025 0.000 1.356 216 I CB -0.076 37.933 38.000 0.016 0.000 1.485 216 I HN 0.435 nan 8.210 nan 0.000 0.604 217 T N -0.347 114.199 114.554 -0.014 0.000 3.129 217 T HA 0.283 4.902 4.350 0.448 0.000 0.267 217 T C 0.899 175.603 174.700 0.006 0.000 1.018 217 T CA -0.261 61.850 62.100 0.017 0.000 0.903 217 T CB 0.239 69.128 68.868 0.034 0.000 1.067 217 T HN 0.457 nan 8.240 nan 0.000 0.549 218 G N 1.658 110.443 108.800 -0.026 0.000 2.516 218 G HA2 0.338 4.567 3.960 0.448 0.000 0.276 218 G HA3 0.338 4.567 3.960 0.448 0.000 0.276 218 G C 1.179 176.091 174.900 0.020 0.000 1.390 218 G CA 0.162 45.250 45.100 -0.021 0.000 1.050 218 G HN 0.357 nan 8.290 nan 0.000 0.519 219 T N -1.854 112.721 114.554 0.035 0.000 3.139 219 T HA -0.089 4.530 4.350 0.448 0.000 0.267 219 T C 1.699 176.457 174.700 0.097 0.000 1.164 219 T CA 1.390 63.532 62.100 0.070 0.000 1.075 219 T CB -0.474 68.447 68.868 0.088 0.000 0.904 219 T HN 0.632 nan 8.240 nan 0.000 0.540 220 I N -2.009 118.610 120.570 0.082 0.000 4.081 220 I HA 0.354 4.793 4.170 0.448 0.000 0.333 220 I C 1.838 178.063 176.117 0.181 0.000 1.413 220 I CA -0.782 60.604 61.300 0.144 0.000 1.110 220 I CB -0.029 38.020 38.000 0.082 0.000 1.082 220 I HN 0.037 nan 8.210 nan 0.000 0.402 221 K N 0.547 121.020 120.400 0.121 0.000 2.286 221 K HA -0.157 4.432 4.320 0.448 0.000 0.203 221 K C 0.286 176.971 176.600 0.143 0.000 1.045 221 K CA 1.859 58.215 56.287 0.115 0.000 0.935 221 K CB -0.324 32.225 32.500 0.081 0.000 0.737 221 K HN 0.349 nan 8.250 nan 0.000 0.460 222 D N -0.699 119.801 120.400 0.165 0.000 2.469 222 D HA 0.037 4.945 4.640 0.448 0.000 0.215 222 D C -0.643 175.768 176.300 0.184 0.000 1.154 222 D CA -0.325 53.762 54.000 0.145 0.000 0.832 222 D CB -0.086 40.777 40.800 0.105 0.000 1.008 222 D HN 0.233 nan 8.370 nan 0.000 0.506 223 W N 2.521 123.864 121.300 0.071 0.000 2.223 223 W HA 0.225 5.152 4.660 0.446 0.000 0.334 223 W C -0.277 176.284 176.519 0.070 0.000 1.334 223 W CA 0.482 57.874 57.345 0.080 0.000 1.246 223 W CB 0.508 30.033 29.460 0.108 0.000 1.184 223 W HN -0.237 nan 8.180 nan 0.000 0.563 224 D N 6.501 126.488 120.400 -0.689 0.000 2.369 224 D HA 0.046 4.955 4.640 0.448 0.000 0.212 224 D C -0.383 175.488 176.300 -0.715 0.000 1.326 224 D CA -0.405 53.221 54.000 -0.623 0.000 0.933 224 D CB 0.069 40.729 40.800 -0.235 0.000 1.516 224 D HN 0.515 nan 8.370 nan 0.000 0.557 225 I N 0.807 120.846 120.570 -0.886 0.000 3.816 225 I HA 0.267 4.706 4.170 0.448 0.000 0.334 225 I C 0.792 176.742 176.117 -0.279 0.000 1.551 225 I CA -0.470 60.517 61.300 -0.522 0.000 1.153 225 I CB 0.507 38.220 38.000 -0.479 0.000 1.197 225 I HN -0.007 nan 8.210 nan 0.000 0.439 226 T N 1.633 116.049 114.554 -0.231 0.000 2.720 226 T HA -0.180 4.438 4.350 0.448 0.000 0.268 226 T C 1.368 176.015 174.700 -0.087 0.000 1.037 226 T CA 2.255 64.283 62.100 -0.120 0.000 1.144 226 T CB -0.401 68.415 68.868 -0.087 0.000 0.864 226 T HN 0.714 nan 8.240 nan 0.000 0.444 227 D N 0.800 121.143 120.400 -0.095 0.000 2.346 227 D HA 0.005 4.913 4.640 0.448 0.000 0.248 227 D C 1.142 177.403 176.300 -0.065 0.000 1.173 227 D CA 0.388 54.347 54.000 -0.069 0.000 0.878 227 D CB -0.077 40.684 40.800 -0.065 0.000 0.919 227 D HN 0.341 nan 8.370 nan 0.000 0.513 228 K N -0.449 119.909 120.400 -0.071 0.000 2.603 228 K HA 0.159 4.748 4.320 0.448 0.000 0.205 228 K C 2.058 178.636 176.600 -0.036 0.000 1.500 228 K CA 0.257 56.511 56.287 -0.056 0.000 1.059 228 K CB 0.376 32.836 32.500 -0.066 0.000 1.416 228 K HN 0.108 nan 8.250 nan 0.000 0.562 229 I N 0.046 120.597 120.570 -0.031 0.000 2.657 229 I HA -0.169 4.270 4.170 0.448 0.000 0.261 229 I C 1.450 177.566 176.117 -0.002 0.000 1.212 229 I CA 1.156 62.454 61.300 -0.003 0.000 1.453 229 I CB -0.457 37.550 38.000 0.013 0.000 1.092 229 I HN -0.136 nan 8.210 nan 0.000 0.452 230 S N 1.971 117.661 115.700 -0.015 0.000 2.440 230 S HA -0.055 4.684 4.470 0.448 0.000 0.238 230 S C 2.201 176.793 174.600 -0.014 0.000 1.010 230 S CA 1.147 59.337 58.200 -0.016 0.000 0.972 230 S CB -0.456 62.730 63.200 -0.024 0.000 0.774 230 S HN 0.717 nan 8.310 nan 0.000 0.501 231 A N 1.197 124.007 122.820 -0.016 0.000 2.121 231 A HA 0.183 4.772 4.320 0.448 0.000 0.218 231 A C 0.924 178.501 177.584 -0.011 0.000 1.154 231 A CA 0.322 52.348 52.037 -0.019 0.000 0.679 231 A CB -0.586 18.398 19.000 -0.027 0.000 0.795 231 A HN 0.506 nan 8.150 nan 0.000 0.458 232 I N 0.150 120.720 120.570 0.001 0.000 2.505 232 I HA 0.049 4.488 4.170 0.448 0.000 0.287 232 I C 0.908 177.031 176.117 0.010 0.000 1.104 232 I CA 0.017 61.325 61.300 0.012 0.000 1.387 232 I CB 0.946 38.966 38.000 0.033 0.000 1.404 232 I HN 0.045 nan 8.210 nan 0.000 0.528 233 K N 5.540 125.941 120.400 0.003 0.000 2.367 233 K HA 0.271 4.860 4.320 0.448 0.000 0.195 233 K C 0.442 177.043 176.600 0.001 0.000 1.060 233 K CA -0.023 56.265 56.287 0.001 0.000 1.022 233 K CB 0.144 32.639 32.500 -0.009 0.000 0.894 233 K HN 0.610 nan 8.250 nan 0.000 0.540 234 I N -0.493 120.076 120.570 -0.001 0.000 2.938 234 I HA 0.219 4.658 4.170 0.448 0.000 0.285 234 I C -2.137 173.979 176.117 -0.001 0.000 1.182 234 I CA -2.276 59.014 61.300 -0.018 0.000 1.388 234 I CB 0.026 38.009 38.000 -0.027 0.000 1.390 234 I HN -0.204 nan 8.210 nan 0.000 0.600 235 P HA 0.094 nan 4.420 nan 0.000 0.263 235 P C -1.004 176.434 177.300 0.230 0.000 1.195 235 P CA 0.370 63.426 63.100 -0.074 0.000 0.762 235 P CB 0.471 31.748 31.700 -0.705 0.000 0.799 236 T N 4.195 118.912 114.554 0.272 0.000 2.848 236 T HA 0.486 5.105 4.350 0.448 0.000 0.285 236 T C -0.804 173.836 174.700 -0.101 0.000 0.995 236 T CA -0.401 61.782 62.100 0.137 0.000 0.970 236 T CB 0.761 69.680 68.868 0.084 0.000 0.976 236 T HN 0.118 nan 8.240 nan 0.000 0.441 237 L N 4.972 125.859 121.223 -0.560 0.000 2.294 237 L HA 0.664 5.273 4.340 0.448 0.000 0.283 237 L C -1.315 175.363 176.870 -0.319 0.000 1.015 237 L CA -0.403 53.984 54.840 -0.756 0.000 0.831 237 L CB 0.355 41.433 42.059 -1.634 0.000 1.217 237 L HN 0.625 nan 8.230 nan 0.000 0.420 238 I N 4.803 125.298 120.570 -0.126 0.000 2.330 238 I HA 0.435 4.874 4.170 0.448 0.000 0.289 238 I C 0.252 176.381 176.117 0.020 0.000 1.001 238 I CA -0.294 60.987 61.300 -0.030 0.000 1.193 238 I CB 1.753 39.770 38.000 0.030 0.000 1.345 238 I HN 0.702 nan 8.210 nan 0.000 0.461 239 T N 3.234 117.820 114.554 0.053 0.000 2.940 239 T HA 0.833 5.452 4.350 0.448 0.000 0.288 239 T C -0.659 174.129 174.700 0.146 0.000 1.033 239 T CA -0.868 61.332 62.100 0.166 0.000 1.033 239 T CB 2.313 71.328 68.868 0.245 0.000 1.079 239 T HN 0.379 nan 8.240 nan 0.000 0.496 240 V N 0.088 120.126 119.914 0.207 0.000 3.098 240 V HA 0.714 5.103 4.120 0.448 0.000 0.294 240 V C -0.087 176.115 176.094 0.181 0.000 1.351 240 V CA -0.175 62.210 62.300 0.141 0.000 0.999 240 V CB 1.919 33.806 31.823 0.105 0.000 1.104 240 V HN 1.465 nan 8.190 nan 0.000 0.438 241 G N 2.152 111.026 108.800 0.123 0.000 2.420 241 G HA2 0.430 4.658 3.960 0.448 0.000 0.284 241 G HA3 0.430 4.658 3.960 0.448 0.000 0.284 241 G C 0.443 175.377 174.900 0.057 0.000 1.177 241 G CA 0.473 45.648 45.100 0.125 0.000 0.841 241 G HN 1.099 nan 8.290 nan 0.000 0.527 242 E N 0.679 120.860 120.200 -0.031 0.000 2.070 242 E HA -0.226 4.393 4.350 0.448 0.000 0.197 242 E C 0.347 176.755 176.600 -0.319 0.000 1.004 242 E CA 1.426 57.670 56.400 -0.260 0.000 0.805 242 E CB -0.134 29.259 29.700 -0.512 0.000 0.744 242 E HN 0.612 nan 8.360 nan 0.000 0.451 243 Y N 0.863 121.218 120.300 0.092 0.000 2.756 243 Y HA 0.240 5.058 4.550 0.448 0.000 0.300 243 Y C -0.122 175.903 175.900 0.210 0.000 1.113 243 Y CA -0.678 57.507 58.100 0.142 0.000 1.291 243 Y CB 0.146 38.623 38.460 0.029 0.000 1.175 243 Y HN -0.079 nan 8.280 nan 0.000 0.534 244 D N 1.959 122.493 120.400 0.223 0.000 2.458 244 D HA -0.069 4.840 4.640 0.448 0.000 0.243 244 D C 1.191 177.587 176.300 0.161 0.000 1.146 244 D CA 0.285 54.406 54.000 0.201 0.000 0.877 244 D CB 1.027 41.927 40.800 0.167 0.000 1.176 244 D HN 0.653 nan 8.370 nan 0.000 0.461 245 E N 1.506 121.791 120.200 0.141 0.000 2.267 245 E HA -0.122 4.497 4.350 0.448 0.000 0.197 245 E C 0.515 177.171 176.600 0.093 0.000 0.998 245 E CA 0.626 57.066 56.400 0.067 0.000 0.830 245 E CB 0.071 29.817 29.700 0.077 0.000 0.751 245 E HN 0.118 nan 8.360 nan 0.000 0.491 246 V N 3.444 123.447 119.914 0.148 0.000 2.180 246 V HA 0.065 4.453 4.120 0.448 0.000 0.265 246 V C 0.351 176.527 176.094 0.137 0.000 1.214 246 V CA -0.189 62.206 62.300 0.157 0.000 1.130 246 V CB -0.401 31.556 31.823 0.224 0.000 1.266 246 V HN 0.362 nan 8.190 nan 0.000 0.473 247 T N 1.988 116.600 114.554 0.097 0.000 2.826 247 T HA -0.063 4.555 4.350 0.448 0.000 0.301 247 T C -0.526 174.221 174.700 0.078 0.000 1.038 247 T CA 0.185 62.331 62.100 0.076 0.000 1.134 247 T CB 0.385 69.286 68.868 0.056 0.000 1.083 247 T HN 0.477 nan 8.240 nan 0.000 0.494 248 P HA -0.149 nan 4.420 nan 0.000 0.221 248 P C 1.337 178.670 177.300 0.055 0.000 1.145 248 P CA 1.158 64.290 63.100 0.054 0.000 0.795 248 P CB -0.082 31.635 31.700 0.028 0.000 0.775 249 N N 0.340 119.073 118.700 0.054 0.000 2.244 249 N HA -0.075 4.934 4.740 0.448 0.000 0.183 249 N C 1.502 177.052 175.510 0.067 0.000 1.016 249 N CA 0.827 53.911 53.050 0.056 0.000 0.866 249 N CB 0.008 38.525 38.487 0.050 0.000 0.980 249 N HN -0.037 nan 8.380 nan 0.000 0.430 250 V N 1.126 121.086 119.914 0.077 0.000 2.719 250 V HA -0.038 4.350 4.120 0.448 0.000 0.252 250 V C 2.473 178.624 176.094 0.095 0.000 1.065 250 V CA 1.467 63.820 62.300 0.088 0.000 1.086 250 V CB -0.574 31.311 31.823 0.105 0.000 0.700 250 V HN 0.341 nan 8.190 nan 0.000 0.467 251 A N 0.481 123.357 122.820 0.093 0.000 1.930 251 A HA -0.152 4.437 4.320 0.448 0.000 0.215 251 A C 2.401 180.052 177.584 0.110 0.000 1.176 251 A CA 1.475 53.570 52.037 0.096 0.000 0.632 251 A CB -0.494 18.555 19.000 0.082 0.000 0.819 251 A HN 0.461 nan 8.150 nan 0.000 0.445 252 R N 0.008 120.570 120.500 0.103 0.000 2.103 252 R HA -0.134 4.475 4.340 0.448 0.000 0.242 252 R C 1.777 178.152 176.300 0.125 0.000 1.142 252 R CA 1.995 58.175 56.100 0.134 0.000 0.960 252 R CB -0.510 29.848 30.300 0.097 0.000 0.858 252 R HN 0.271 nan 8.270 nan 0.000 0.439 253 V N 1.360 121.326 119.914 0.087 0.000 2.392 253 V HA -0.262 4.127 4.120 0.448 0.000 0.249 253 V C 2.332 178.462 176.094 0.061 0.000 1.059 253 V CA 1.971 64.307 62.300 0.060 0.000 1.051 253 V CB -0.342 31.510 31.823 0.049 0.000 0.658 253 V HN 0.345 nan 8.190 nan 0.000 0.455 254 I N -0.755 119.868 120.570 0.088 0.000 2.286 254 I HA -0.236 4.203 4.170 0.448 0.000 0.245 254 I C 2.534 178.717 176.117 0.111 0.000 1.104 254 I CA 1.844 63.198 61.300 0.090 0.000 1.397 254 I CB -0.729 37.334 38.000 0.105 0.000 1.072 254 I HN 0.413 nan 8.210 nan 0.000 0.417 255 H N 1.385 120.475 119.070 0.033 0.000 2.321 255 H HA -0.231 4.600 4.556 0.458 0.000 0.300 255 H C 2.127 177.470 175.328 0.024 0.000 1.087 255 H CA 1.975 58.041 56.048 0.030 0.000 1.319 255 H CB 0.142 29.922 29.762 0.031 0.000 1.379 255 H HN 0.375 nan 8.280 nan 0.000 0.501 256 E N 0.049 120.180 120.200 -0.114 0.000 2.160 256 E HA -0.186 4.433 4.350 0.448 0.000 0.195 256 E C 1.852 178.378 176.600 -0.123 0.000 0.991 256 E CA 1.271 57.569 56.400 -0.171 0.000 0.810 256 E CB 0.237 29.905 29.700 -0.054 0.000 0.742 256 E HN 0.265 nan 8.360 nan 0.000 0.466 257 K N 0.175 120.537 120.400 -0.063 0.000 2.063 257 K HA 0.159 4.748 4.320 0.448 0.000 0.204 257 K C 0.482 177.060 176.600 -0.036 0.000 1.039 257 K CA 0.395 56.657 56.287 -0.042 0.000 0.957 257 K CB 0.109 32.597 32.500 -0.019 0.000 0.764 257 K HN 0.054 nan 8.250 nan 0.000 0.447 258 I N 2.632 123.194 120.570 -0.013 0.000 2.573 258 I HA -0.010 4.428 4.170 0.448 0.000 0.295 258 I C 0.008 176.122 176.117 -0.004 0.000 1.141 258 I CA -0.578 60.727 61.300 0.008 0.000 1.364 258 I CB -0.099 37.929 38.000 0.047 0.000 1.447 258 I HN 0.094 nan 8.210 nan 0.000 0.571 259 A N 5.130 127.943 122.820 -0.012 0.000 2.540 259 A HA 0.389 4.978 4.320 0.448 0.000 0.239 259 A C 1.473 179.073 177.584 0.026 0.000 1.061 259 A CA 0.597 52.627 52.037 -0.011 0.000 0.758 259 A CB -0.072 18.923 19.000 -0.009 0.000 0.991 259 A HN 1.167 nan 8.150 nan 0.000 0.502 260 G N 1.341 110.166 108.800 0.040 0.000 2.234 260 G HA2 -0.227 4.002 3.960 0.448 0.000 0.260 260 G HA3 -0.227 4.002 3.960 0.448 0.000 0.260 260 G C 0.716 175.704 174.900 0.147 0.000 0.987 260 G CA 1.058 46.211 45.100 0.088 0.000 0.625 260 G HN 2.244 nan 8.290 nan 0.000 0.532 261 S N 0.130 115.921 115.700 0.152 0.000 2.573 261 S HA 0.528 5.267 4.470 0.448 0.000 0.277 261 S C 0.030 174.822 174.600 0.320 0.000 1.346 261 S CA 0.234 58.568 58.200 0.224 0.000 1.034 261 S CB 1.584 64.917 63.200 0.222 0.000 0.879 261 S HN 0.533 nan 8.310 nan 0.000 0.528 262 E N 0.301 120.633 120.200 0.220 0.000 2.202 262 E HA 0.557 5.176 4.350 0.448 0.000 0.272 262 E C -1.214 175.379 176.600 -0.012 0.000 0.951 262 E CA -0.900 55.593 56.400 0.155 0.000 0.813 262 E CB 1.595 31.474 29.700 0.297 0.000 1.151 262 E HN 0.486 nan 8.360 nan 0.000 0.398 263 L N 2.960 124.019 121.223 -0.273 0.000 2.372 263 L HA 0.272 4.881 4.340 0.448 0.000 0.273 263 L C -1.486 175.269 176.870 -0.192 0.000 0.989 263 L CA -0.299 54.358 54.840 -0.305 0.000 0.841 263 L CB 0.788 42.395 42.059 -0.753 0.000 1.225 263 L HN 0.551 nan 8.230 nan 0.000 0.414 264 H N 4.832 123.826 119.070 -0.127 0.000 2.511 264 H HA 0.487 5.299 4.556 0.427 0.000 0.328 264 H C -0.923 174.383 175.328 -0.037 0.000 1.044 264 H CA -0.940 55.041 56.048 -0.113 0.000 1.212 264 H CB 2.042 31.726 29.762 -0.129 0.000 1.428 264 H HN 0.336 nan 8.280 nan 0.000 0.483 265 V N 5.080 124.992 119.914 -0.003 0.000 2.364 265 V HA 0.074 4.463 4.120 0.448 0.000 0.272 265 V C -0.074 176.023 176.094 0.005 0.000 1.036 265 V CA -0.522 61.805 62.300 0.045 0.000 0.880 265 V CB 0.095 31.908 31.823 -0.016 0.000 0.991 265 V HN 0.536 nan 8.190 nan 0.000 0.460 266 F N 5.502 125.465 119.950 0.023 0.000 2.462 266 F HA 0.365 4.923 4.527 0.052 0.000 0.360 266 F C 1.243 177.040 175.800 -0.005 0.000 1.134 266 F CA -0.310 57.707 58.000 0.028 0.000 1.148 266 F CB 0.265 39.297 39.000 0.053 0.000 1.147 266 F HN 0.374 nan 8.300 nan 0.000 0.550 267 R N 2.472 123.004 120.500 0.054 0.000 2.679 267 R HA -0.002 4.607 4.340 0.448 0.000 0.268 267 R C 0.313 176.667 176.300 0.090 0.000 1.044 267 R CA 0.078 56.188 56.100 0.017 0.000 1.105 267 R CB 0.081 30.373 30.300 -0.012 0.000 0.989 267 R HN 0.656 nan 8.270 nan 0.000 0.447 268 D N -0.734 119.720 120.400 0.090 0.000 2.983 268 D HA -0.177 4.732 4.640 0.448 0.000 0.225 268 D C -0.643 175.791 176.300 0.223 0.000 1.174 268 D CA 0.917 55.051 54.000 0.223 0.000 0.831 268 D CB -1.268 39.631 40.800 0.166 0.000 1.104 268 D HN 0.440 nan 8.370 nan 0.000 0.421 269 C N -0.487 118.934 119.300 0.202 0.000 2.779 269 C HA 0.779 5.507 4.460 0.448 0.000 0.314 269 C C 1.256 176.344 174.990 0.163 0.000 1.231 269 C CA 0.059 59.175 59.018 0.164 0.000 1.652 269 C CB 1.949 29.787 27.740 0.162 0.000 2.198 269 C HN 0.428 nan 8.230 nan 0.000 0.483 270 S N 0.468 116.226 115.700 0.097 0.000 4.400 270 S HA 0.253 4.992 4.470 0.448 0.000 0.209 270 S C 1.094 175.741 174.600 0.079 0.000 1.056 270 S CA 0.257 58.525 58.200 0.113 0.000 1.814 270 S CB -0.298 62.938 63.200 0.059 0.000 0.808 270 S HN 0.845 nan 8.310 nan 0.000 0.749 271 H N 0.705 119.746 119.070 -0.049 0.000 2.294 271 H HA 0.360 5.190 4.556 0.455 0.000 0.306 271 H C 0.688 175.949 175.328 -0.111 0.000 1.065 271 H CA 1.453 57.462 56.048 -0.066 0.000 1.343 271 H CB -0.497 29.213 29.762 -0.087 0.000 1.396 271 H HN 0.334 nan 8.280 nan 0.000 0.506 272 L N 2.550 123.710 121.223 -0.105 0.000 2.533 272 L HA 0.069 4.678 4.340 0.448 0.000 0.239 272 L C 1.329 178.082 176.870 -0.195 0.000 1.376 272 L CA 0.359 55.120 54.840 -0.131 0.000 1.240 272 L CB -0.273 41.766 42.059 -0.033 0.000 1.487 272 L HN 0.492 nan 8.230 nan 0.000 0.419 273 T N -2.719 111.616 114.554 -0.364 0.000 2.929 273 T HA -0.198 4.421 4.350 0.448 0.000 0.271 273 T C 1.810 176.120 174.700 -0.650 0.000 1.085 273 T CA 0.655 62.479 62.100 -0.460 0.000 1.125 273 T CB -0.071 68.424 68.868 -0.622 0.000 0.874 273 T HN 0.550 nan 8.240 nan 0.000 0.494 274 M N -1.811 117.223 119.600 -0.944 0.000 2.632 274 M HA 0.176 4.925 4.480 0.448 0.000 0.256 274 M C 1.036 176.932 176.300 -0.675 0.000 1.080 274 M CA 0.829 55.490 55.300 -1.066 0.000 1.084 274 M CB -1.332 30.552 32.600 -1.192 0.000 1.439 274 M HN 0.459 nan 8.290 nan 0.000 0.509 275 W N 1.199 122.335 121.300 -0.274 0.000 2.866 275 W HA 0.204 5.139 4.660 0.458 0.000 0.258 275 W C 1.988 178.434 176.519 -0.122 0.000 1.183 275 W CA -0.129 57.119 57.345 -0.161 0.000 1.451 275 W CB 0.331 29.689 29.460 -0.169 0.000 0.959 275 W HN 0.237 nan 8.180 nan 0.000 0.622 276 E N -0.180 120.056 120.200 0.060 0.000 2.216 276 E HA -0.127 4.492 4.350 0.448 0.000 0.192 276 E C 0.150 176.782 176.600 0.052 0.000 0.988 276 E CA 0.960 57.385 56.400 0.042 0.000 0.834 276 E CB 0.116 29.819 29.700 0.006 0.000 0.772 276 E HN -0.062 nan 8.360 nan 0.000 0.479 277 D N -0.447 119.960 120.400 0.012 0.000 2.945 277 D HA 0.089 4.998 4.640 0.448 0.000 0.340 277 D C 0.621 176.954 176.300 0.055 0.000 1.240 277 D CA -0.194 53.854 54.000 0.081 0.000 0.749 277 D CB 0.037 40.961 40.800 0.207 0.000 1.217 277 D HN -0.130 nan 8.370 nan 0.000 0.514 278 R N 0.404 120.906 120.500 0.004 0.000 2.133 278 R HA -0.189 4.420 4.340 0.448 0.000 0.247 278 R C 1.633 177.952 176.300 0.030 0.000 1.151 278 R CA 1.822 57.897 56.100 -0.042 0.000 0.971 278 R CB 0.203 30.456 30.300 -0.079 0.000 0.866 278 R HN 0.394 nan 8.270 nan 0.000 0.447 279 E N -1.236 118.998 120.200 0.056 0.000 2.033 279 E HA -0.094 4.525 4.350 0.448 0.000 0.189 279 E C 1.878 178.532 176.600 0.089 0.000 0.979 279 E CA 1.071 57.505 56.400 0.056 0.000 0.802 279 E CB -0.258 29.473 29.700 0.052 0.000 0.763 279 E HN 0.509 nan 8.360 nan 0.000 0.449 280 G N 0.070 108.962 108.800 0.153 0.000 2.418 280 G HA2 -0.309 3.920 3.960 0.448 0.000 0.217 280 G HA3 -0.309 3.920 3.960 0.448 0.000 0.217 280 G C 1.403 176.506 174.900 0.338 0.000 1.158 280 G CA 0.992 46.232 45.100 0.232 0.000 0.771 280 G HN 0.386 nan 8.290 nan 0.000 0.545 281 Y N 1.482 121.886 120.300 0.174 0.000 2.114 281 Y HA -0.102 4.679 4.550 0.384 0.000 0.284 281 Y C 2.614 178.497 175.900 -0.028 0.000 1.143 281 Y CA 2.182 60.260 58.100 -0.037 0.000 1.135 281 Y CB -0.508 37.719 38.460 -0.388 0.000 0.980 281 Y HN 0.271 nan 8.280 nan 0.000 0.499 282 N N -0.135 118.541 118.700 -0.041 0.000 2.120 282 N HA -0.210 4.799 4.740 0.448 0.000 0.188 282 N C 1.939 177.367 175.510 -0.136 0.000 1.024 282 N CA 1.169 54.145 53.050 -0.123 0.000 0.852 282 N CB -0.215 38.257 38.487 -0.026 0.000 1.003 282 N HN 0.292 nan 8.380 nan 0.000 0.424 283 K N 1.037 121.401 120.400 -0.061 0.000 2.063 283 K HA -0.164 4.425 4.320 0.448 0.000 0.208 283 K C 2.080 178.633 176.600 -0.079 0.000 1.048 283 K CA 0.916 57.172 56.287 -0.052 0.000 0.928 283 K CB -0.153 32.340 32.500 -0.011 0.000 0.713 283 K HN 0.078 nan 8.250 nan 0.000 0.442 284 L N 1.164 122.335 121.223 -0.088 0.000 2.012 284 L HA -0.189 4.420 4.340 0.448 0.000 0.210 284 L C 2.074 178.835 176.870 -0.182 0.000 1.073 284 L CA 1.420 56.183 54.840 -0.129 0.000 0.748 284 L CB -0.373 41.633 42.059 -0.089 0.000 0.891 284 L HN 0.154 nan 8.230 nan 0.000 0.431 285 L N -0.677 120.367 121.223 -0.298 0.000 2.056 285 L HA -0.164 4.445 4.340 0.448 0.000 0.207 285 L C 2.809 179.597 176.870 -0.136 0.000 1.078 285 L CA 1.909 56.592 54.840 -0.262 0.000 0.749 285 L CB -1.023 40.794 42.059 -0.404 0.000 0.901 285 L HN 0.543 nan 8.230 nan 0.000 0.433 286 S N -1.868 113.741 115.700 -0.153 0.000 2.383 286 S HA -0.176 4.562 4.470 0.448 0.000 0.227 286 S C 1.793 176.323 174.600 -0.117 0.000 1.026 286 S CA 1.133 59.247 58.200 -0.143 0.000 0.981 286 S CB -0.493 62.635 63.200 -0.120 0.000 0.818 286 S HN 0.405 nan 8.310 nan 0.000 0.472 287 D N 0.455 120.811 120.400 -0.073 0.000 2.144 287 D HA -0.003 4.906 4.640 0.448 0.000 0.200 287 D C 1.530 177.814 176.300 -0.026 0.000 0.978 287 D CA 0.802 54.769 54.000 -0.054 0.000 0.833 287 D CB -0.270 40.512 40.800 -0.030 0.000 0.961 287 D HN 0.448 nan 8.370 nan 0.000 0.470 288 F N 1.757 121.636 119.950 -0.118 0.000 2.075 288 F HA -0.153 4.644 4.527 0.451 0.000 0.297 288 F C 2.259 178.065 175.800 0.011 0.000 1.113 288 F CA 1.167 59.156 58.000 -0.019 0.000 1.218 288 F CB -0.455 38.512 39.000 -0.055 0.000 0.984 288 F HN -0.160 nan 8.300 nan 0.000 0.472 289 I N 0.332 120.785 120.570 -0.195 0.000 2.091 289 I HA -0.381 4.058 4.170 0.448 0.000 0.239 289 I C 2.417 178.263 176.117 -0.452 0.000 1.061 289 I CA 1.756 62.639 61.300 -0.696 0.000 1.317 289 I CB -0.802 36.661 38.000 -0.894 0.000 1.031 289 I HN 0.189 nan 8.210 nan 0.000 0.401 290 L N 0.295 121.339 121.223 -0.297 0.000 2.127 290 L HA -0.203 4.406 4.340 0.448 0.000 0.211 290 L C 2.153 178.909 176.870 -0.189 0.000 1.089 290 L CA 1.366 56.088 54.840 -0.197 0.000 0.757 290 L CB -0.607 41.361 42.059 -0.152 0.000 0.899 290 L HN 0.228 nan 8.230 nan 0.000 0.434 291 K N -0.985 119.253 120.400 -0.270 0.000 2.525 291 K HA -0.000 4.589 4.320 0.448 0.000 0.192 291 K C 0.398 176.613 176.600 -0.643 0.000 1.029 291 K CA 0.436 56.473 56.287 -0.416 0.000 1.029 291 K CB 0.122 32.335 32.500 -0.478 0.000 0.814 291 K HN 0.387 nan 8.250 nan 0.000 0.503 292 H N -0.354 118.625 119.070 -0.152 0.000 2.777 292 H HA 0.109 4.931 4.556 0.444 0.000 0.244 292 H C -0.228 175.172 175.328 0.121 0.000 1.185 292 H CA -0.542 55.474 56.048 -0.053 0.000 0.945 292 H CB 0.394 30.083 29.762 -0.121 0.000 1.994 292 H HN -0.034 nan 8.280 nan 0.000 0.638 293 L N 0.000 121.301 121.223 0.130 0.000 2.949 293 L HA 0.000 4.609 4.340 0.448 0.000 0.249 293 L CA 0.000 54.924 54.840 0.140 0.000 0.813 293 L CB 0.000 42.083 42.059 0.039 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502