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 1m2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEKLLKTIA ESKYLVALTG AGVSAESGIP TFRGKDGLWN RYRPEELANP DATA SEQUENCE QAFAKDPEKV WKWYAWRMEK VFNAQPNKAH QAFAELERLG VLKCLITQNV DATA SEQUENCE DDLHERAGSR NVIHLHGSLR VVRCTSCNNS FEVESAPKIP PLPKCDKCGS DATA SEQUENCE LLRPGVVWFG EMLPPDVLDR AMREVERADV IIVAGTSAVV QPAASLPLIV DATA SEQUENCE KQRGGAIIEI NPDETPLTPI ADYSLRGKAG EVMDELVRHV RKALSLKLN 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 D N -1.002 119.418 120.400 0.033 0.000 2.354 2 D HA 0.220 4.647 4.640 -0.355 0.000 0.247 2 D C 0.833 177.136 176.300 0.004 0.000 1.138 2 D CA -0.115 53.903 54.000 0.030 0.000 0.958 2 D CB 0.913 41.753 40.800 0.068 0.000 1.144 2 D HN 0.122 nan 8.370 nan 0.000 0.458 3 E N 0.418 120.617 120.200 -0.001 0.000 2.160 3 E HA -0.196 3.942 4.350 -0.355 0.000 0.195 3 E C 1.573 178.173 176.600 0.000 0.000 0.991 3 E CA 1.096 57.488 56.400 -0.014 0.000 0.810 3 E CB -0.126 29.567 29.700 -0.012 0.000 0.742 3 E HN 0.559 nan 8.360 nan 0.000 0.466 4 K N 0.378 120.803 120.400 0.042 0.000 2.026 4 K HA -0.140 3.967 4.320 -0.355 0.000 0.208 4 K C 2.242 178.855 176.600 0.020 0.000 1.048 4 K CA 0.873 57.213 56.287 0.089 0.000 0.929 4 K CB -0.249 32.364 32.500 0.189 0.000 0.713 4 K HN 0.015 nan 8.250 nan 0.000 0.439 5 L N 1.647 122.801 121.223 -0.114 0.000 1.994 5 L HA -0.138 3.989 4.340 -0.355 0.000 0.208 5 L C 1.911 178.611 176.870 -0.284 0.000 1.071 5 L CA 1.551 56.072 54.840 -0.532 0.000 0.745 5 L CB -0.495 41.231 42.059 -0.555 0.000 0.892 5 L HN 0.134 nan 8.230 nan 0.000 0.431 6 L N -0.327 120.811 121.223 -0.141 0.000 2.042 6 L HA -0.273 3.855 4.340 -0.355 0.000 0.210 6 L C 2.698 179.528 176.870 -0.067 0.000 1.076 6 L CA 1.951 56.742 54.840 -0.082 0.000 0.749 6 L CB -0.711 41.323 42.059 -0.041 0.000 0.893 6 L HN 0.389 nan 8.230 nan 0.000 0.432 7 K N -0.223 120.147 120.400 -0.050 0.000 2.026 7 K HA -0.168 3.940 4.320 -0.355 0.000 0.208 7 K C 2.020 178.606 176.600 -0.024 0.000 1.048 7 K CA 1.869 58.141 56.287 -0.025 0.000 0.929 7 K CB -0.060 32.438 32.500 -0.003 0.000 0.713 7 K HN 0.174 nan 8.250 nan 0.000 0.439 8 T N 1.508 116.040 114.554 -0.037 0.000 2.759 8 T HA -0.145 3.992 4.350 -0.355 0.000 0.269 8 T C 1.792 176.470 174.700 -0.035 0.000 1.042 8 T CA 1.629 63.718 62.100 -0.019 0.000 1.140 8 T CB -0.127 68.725 68.868 -0.026 0.000 0.864 8 T HN 0.209 nan 8.240 nan 0.000 0.455 9 I N 0.927 121.453 120.570 -0.073 0.000 2.235 9 I HA -0.046 3.911 4.170 -0.355 0.000 0.241 9 I C 2.963 179.056 176.117 -0.039 0.000 1.085 9 I CA 0.947 62.210 61.300 -0.061 0.000 1.378 9 I CB -0.530 37.419 38.000 -0.085 0.000 1.076 9 I HN 0.157 nan 8.210 nan 0.000 0.415 10 A N 0.225 123.024 122.820 -0.036 0.000 1.978 10 A HA -0.240 3.867 4.320 -0.355 0.000 0.220 10 A C 2.084 179.659 177.584 -0.015 0.000 1.170 10 A CA 1.951 53.974 52.037 -0.024 0.000 0.636 10 A CB -0.422 18.565 19.000 -0.021 0.000 0.810 10 A HN 0.387 nan 8.150 nan 0.000 0.448 11 E N 0.504 120.698 120.200 -0.009 0.000 2.463 11 E HA 0.091 4.228 4.350 -0.355 0.000 0.193 11 E C 0.546 177.151 176.600 0.010 0.000 1.041 11 E CA 0.414 56.815 56.400 0.001 0.000 0.879 11 E CB -0.265 29.438 29.700 0.006 0.000 0.997 11 E HN 0.574 nan 8.360 nan 0.000 0.478 12 S N -0.230 115.474 115.700 0.006 0.000 2.568 12 S HA 0.083 4.341 4.470 -0.355 0.000 0.282 12 S C 0.814 175.432 174.600 0.030 0.000 1.338 12 S CA -0.388 57.824 58.200 0.020 0.000 1.045 12 S CB 1.332 64.539 63.200 0.011 0.000 0.873 12 S HN -0.020 nan 8.310 nan 0.000 0.516 13 K N 0.470 120.907 120.400 0.060 0.000 2.242 13 K HA 0.250 4.358 4.320 -0.355 0.000 0.200 13 K C -0.396 176.299 176.600 0.158 0.000 1.050 13 K CA 0.692 57.033 56.287 0.089 0.000 0.981 13 K CB 0.022 32.576 32.500 0.091 0.000 0.795 13 K HN 0.744 nan 8.250 nan 0.000 0.477 14 Y N 0.487 120.791 120.300 0.005 0.000 2.489 14 Y HA 0.309 4.646 4.550 -0.355 0.000 0.339 14 Y C -1.535 174.368 175.900 0.006 0.000 1.135 14 Y CA -0.944 57.158 58.100 0.004 0.000 1.321 14 Y CB 0.637 39.098 38.460 0.002 0.000 1.098 14 Y HN -0.145 nan 8.280 nan 0.000 0.590 15 L N 5.686 126.834 121.223 -0.125 0.000 2.326 15 L HA 0.772 4.900 4.340 -0.355 0.000 0.278 15 L C -0.546 176.245 176.870 -0.131 0.000 1.092 15 L CA -0.518 54.280 54.840 -0.070 0.000 0.810 15 L CB 0.605 42.633 42.059 -0.051 0.000 1.153 15 L HN 0.380 nan 8.230 nan 0.000 0.439 16 V N 2.033 121.926 119.914 -0.034 0.000 3.155 16 V HA 1.033 4.941 4.120 -0.355 0.000 0.313 16 V C -0.598 175.491 176.094 -0.008 0.000 1.162 16 V CA -0.265 62.012 62.300 -0.039 0.000 1.048 16 V CB 1.516 33.350 31.823 0.019 0.000 1.092 16 V HN 0.962 nan 8.190 nan 0.000 0.447 17 A N 1.433 124.225 122.820 -0.046 0.000 2.498 17 A HA 0.923 5.030 4.320 -0.355 0.000 0.298 17 A C -1.521 175.985 177.584 -0.130 0.000 1.075 17 A CA -0.627 51.378 52.037 -0.052 0.000 0.714 17 A CB 1.831 20.801 19.000 -0.049 0.000 1.299 17 A HN 1.830 nan 8.150 nan 0.000 0.407 18 L N 1.639 122.799 121.223 -0.104 0.000 2.376 18 L HA 0.771 4.898 4.340 -0.355 0.000 0.275 18 L C 0.021 176.818 176.870 -0.121 0.000 0.987 18 L CA 0.276 55.045 54.840 -0.119 0.000 0.828 18 L CB 1.921 43.946 42.059 -0.058 0.000 1.249 18 L HN 0.960 nan 8.230 nan 0.000 0.409 19 T N 1.342 115.797 114.554 -0.164 0.000 2.932 19 T HA 0.973 5.110 4.350 -0.355 0.000 0.289 19 T C -0.014 174.668 174.700 -0.029 0.000 1.039 19 T CA -0.227 61.816 62.100 -0.095 0.000 1.024 19 T CB 1.796 70.598 68.868 -0.111 0.000 1.090 19 T HN 0.838 nan 8.240 nan 0.000 0.496 20 G N -0.582 108.231 108.800 0.022 0.000 3.140 20 G HA2 0.618 4.365 3.960 -0.355 0.000 0.271 20 G HA3 0.618 4.365 3.960 -0.355 0.000 0.271 20 G C 0.949 175.898 174.900 0.081 0.000 1.370 20 G CA -0.466 44.670 45.100 0.061 0.000 1.014 20 G HN 1.022 nan 8.290 nan 0.000 0.541 21 A N -0.835 122.067 122.820 0.136 0.000 2.032 21 A HA 0.060 4.167 4.320 -0.355 0.000 0.221 21 A C 2.475 180.069 177.584 0.016 0.000 1.165 21 A CA 2.508 54.597 52.037 0.088 0.000 0.645 21 A CB -0.942 18.130 19.000 0.120 0.000 0.807 21 A HN 1.297 nan 8.150 nan 0.000 0.453 22 G N -0.832 107.988 108.800 0.034 0.000 2.448 22 G HA2 -0.078 3.669 3.960 -0.355 0.000 0.219 22 G HA3 -0.078 3.669 3.960 -0.355 0.000 0.219 22 G C 1.327 176.219 174.900 -0.013 0.000 1.127 22 G CA 1.092 46.199 45.100 0.012 0.000 0.766 22 G HN 0.358 nan 8.290 nan 0.000 0.552 23 V N 0.656 120.560 119.914 -0.016 0.000 3.141 23 V HA -0.033 3.874 4.120 -0.355 0.000 0.265 23 V C 2.342 178.315 176.094 -0.201 0.000 1.126 23 V CA 1.828 64.076 62.300 -0.087 0.000 1.141 23 V CB 0.277 32.071 31.823 -0.048 0.000 0.743 23 V HN 0.317 nan 8.190 nan 0.000 0.492 24 S N -0.497 115.168 115.700 -0.057 0.000 2.539 24 S HA 0.320 4.577 4.470 -0.355 0.000 0.221 24 S C 2.014 176.607 174.600 -0.011 0.000 0.987 24 S CA 0.463 58.690 58.200 0.045 0.000 0.929 24 S CB 0.595 63.837 63.200 0.071 0.000 0.832 24 S HN 0.559 nan 8.310 nan 0.000 0.492 25 A N 2.284 125.077 122.820 -0.046 0.000 1.940 25 A HA -0.134 3.973 4.320 -0.355 0.000 0.219 25 A C 1.706 179.267 177.584 -0.039 0.000 1.176 25 A CA 1.279 53.284 52.037 -0.053 0.000 0.631 25 A CB -0.403 18.570 19.000 -0.045 0.000 0.814 25 A HN 0.515 nan 8.150 nan 0.000 0.446 26 E N 0.039 120.221 120.200 -0.031 0.000 2.516 26 E HA 0.034 4.172 4.350 -0.355 0.000 0.199 26 E C 0.996 177.595 176.600 -0.002 0.000 1.069 26 E CA 0.408 56.796 56.400 -0.021 0.000 0.876 26 E CB 0.004 29.686 29.700 -0.030 0.000 0.843 26 E HN 0.480 nan 8.360 nan 0.000 0.530 27 S N -0.682 115.023 115.700 0.010 0.000 2.540 27 S HA 0.179 4.436 4.470 -0.355 0.000 0.218 27 S C 1.194 175.777 174.600 -0.028 0.000 0.977 27 S CA 0.416 58.626 58.200 0.016 0.000 0.918 27 S CB 0.987 64.221 63.200 0.057 0.000 0.806 27 S HN 0.495 nan 8.310 nan 0.000 0.496 28 G N 1.649 110.425 108.800 -0.041 0.000 2.141 28 G HA2 -0.179 3.568 3.960 -0.355 0.000 0.231 28 G HA3 -0.179 3.568 3.960 -0.355 0.000 0.231 28 G C -0.133 174.705 174.900 -0.103 0.000 0.984 28 G CA -0.394 44.670 45.100 -0.060 0.000 0.660 28 G HN 0.402 nan 8.290 nan 0.000 0.525 29 I N 2.381 122.878 120.570 -0.120 0.000 2.336 29 I HA 0.362 4.320 4.170 -0.355 0.000 0.292 29 I C -1.421 174.579 176.117 -0.193 0.000 0.991 29 I CA -3.035 58.150 61.300 -0.191 0.000 1.227 29 I CB 0.852 38.733 38.000 -0.198 0.000 1.366 29 I HN -0.037 nan 8.210 nan 0.000 0.466 30 P HA 0.168 nan 4.420 nan 0.000 0.272 30 P C -0.022 177.086 177.300 -0.319 0.000 1.240 30 P CA -0.056 62.922 63.100 -0.204 0.000 0.791 30 P CB 0.736 32.343 31.700 -0.154 0.000 0.978 31 T N -2.033 112.370 114.554 -0.251 0.000 2.833 31 T HA 0.307 4.444 4.350 -0.355 0.000 0.292 31 T C 0.929 175.361 174.700 -0.445 0.000 1.031 31 T CA -0.096 61.823 62.100 -0.302 0.000 0.937 31 T CB -0.024 68.795 68.868 -0.082 0.000 1.256 31 T HN 0.172 nan 8.240 nan 0.000 0.551 32 F N 0.273 120.136 119.950 -0.145 0.000 2.374 32 F HA 0.393 4.723 4.527 -0.329 0.000 0.291 32 F C 1.756 177.520 175.800 -0.059 0.000 1.084 32 F CA -0.028 57.789 58.000 -0.305 0.000 1.413 32 F CB 0.120 38.859 39.000 -0.435 0.000 1.099 32 F HN 0.192 nan 8.300 nan 0.000 0.534 33 R N -0.814 119.815 120.500 0.215 0.000 2.923 33 R HA 0.652 4.779 4.340 -0.355 0.000 0.252 33 R C 0.166 176.543 176.300 0.128 0.000 1.130 33 R CA -0.331 55.894 56.100 0.208 0.000 1.043 33 R CB 1.164 31.605 30.300 0.235 0.000 1.205 33 R HN 0.189 nan 8.270 nan 0.000 0.495 34 G N 0.942 109.812 108.800 0.116 0.000 2.615 34 G HA2 -0.232 3.515 3.960 -0.355 0.000 0.218 34 G HA3 -0.232 3.515 3.960 -0.355 0.000 0.218 34 G C 0.330 175.271 174.900 0.068 0.000 1.339 34 G CA -0.086 45.063 45.100 0.081 0.000 0.884 34 G HN 0.464 nan 8.290 nan 0.000 0.559 35 K N 0.026 120.456 120.400 0.049 0.000 1.976 35 K HA -0.176 3.931 4.320 -0.355 0.000 0.233 35 K C 1.418 178.045 176.600 0.044 0.000 1.012 35 K CA 2.421 58.732 56.287 0.040 0.000 1.049 35 K CB -0.749 31.768 32.500 0.029 0.000 0.722 35 K HN 0.584 nan 8.250 nan 0.000 0.465 36 D N 0.256 120.678 120.400 0.037 0.000 2.706 36 D HA 0.186 4.614 4.640 -0.355 0.000 0.236 36 D C 0.202 176.531 176.300 0.049 0.000 1.231 36 D CA 0.031 54.056 54.000 0.042 0.000 0.828 36 D CB -0.349 40.470 40.800 0.032 0.000 1.015 36 D HN 0.290 nan 8.370 nan 0.000 0.484 37 G N 0.102 108.940 108.800 0.063 0.000 2.491 37 G HA2 0.157 3.904 3.960 -0.355 0.000 0.242 37 G HA3 0.157 3.904 3.960 -0.355 0.000 0.242 37 G C 1.251 176.226 174.900 0.124 0.000 1.266 37 G CA -0.545 44.590 45.100 0.058 0.000 0.844 37 G HN 0.244 nan 8.290 nan 0.000 0.571 38 L N 0.559 121.807 121.223 0.041 0.000 2.079 38 L HA -0.124 4.003 4.340 -0.355 0.000 0.210 38 L C 2.271 179.482 176.870 0.569 0.000 1.081 38 L CA 1.354 56.342 54.840 0.247 0.000 0.752 38 L CB -0.151 41.847 42.059 -0.102 0.000 0.896 38 L HN 0.721 nan 8.230 nan 0.000 0.433 39 W N -0.454 121.063 121.300 0.360 0.000 3.077 39 W HA -0.014 4.457 4.660 -0.316 0.000 0.245 39 W C 1.911 178.514 176.519 0.141 0.000 1.316 39 W CA -0.601 56.894 57.345 0.251 0.000 1.537 39 W CB 0.035 29.642 29.460 0.245 0.000 1.131 39 W HN 0.226 nan 8.180 nan 0.000 0.695 40 N N -0.088 118.825 118.700 0.355 0.000 2.414 40 N HA 0.055 4.582 4.740 -0.355 0.000 0.177 40 N C 1.649 177.220 175.510 0.102 0.000 1.062 40 N CA 0.486 53.648 53.050 0.186 0.000 0.890 40 N CB 0.019 38.590 38.487 0.140 0.000 1.070 40 N HN 0.276 nan 8.380 nan 0.000 0.454 41 R N -0.408 120.156 120.500 0.107 0.000 2.128 41 R HA 0.144 4.271 4.340 -0.355 0.000 0.211 41 R C 0.043 176.130 176.300 -0.355 0.000 1.067 41 R CA 0.583 56.591 56.100 -0.153 0.000 1.010 41 R CB 0.284 30.454 30.300 -0.217 0.000 0.922 41 R HN 0.147 nan 8.270 nan 0.000 0.457 42 Y N 0.013 120.451 120.300 0.230 0.000 2.562 42 Y HA 0.405 4.751 4.550 -0.339 0.000 0.343 42 Y C 0.027 175.974 175.900 0.078 0.000 1.025 42 Y CA -1.198 56.984 58.100 0.138 0.000 1.082 42 Y CB 1.252 39.800 38.460 0.147 0.000 1.264 42 Y HN -0.274 nan 8.280 nan 0.000 0.478 43 R N 3.021 123.546 120.500 0.042 0.000 2.198 43 R HA 0.304 4.431 4.340 -0.355 0.000 0.339 43 R C -2.219 173.861 176.300 -0.368 0.000 1.020 43 R CA -1.716 54.299 56.100 -0.141 0.000 0.864 43 R CB 0.763 30.977 30.300 -0.143 0.000 1.105 43 R HN 0.357 nan 8.270 nan 0.000 0.463 44 P HA -0.133 nan 4.420 nan 0.000 0.219 44 P C 0.003 176.912 177.300 -0.652 0.000 1.146 44 P CA 1.090 63.552 63.100 -1.062 0.000 0.808 44 P CB 0.336 31.096 31.700 -1.567 0.000 0.779 45 E N -0.391 119.510 120.200 -0.498 0.000 2.338 45 E HA -0.141 3.996 4.350 -0.355 0.000 0.197 45 E C 1.308 177.735 176.600 -0.287 0.000 1.007 45 E CA 0.920 57.105 56.400 -0.360 0.000 0.849 45 E CB -0.444 29.087 29.700 -0.282 0.000 0.774 45 E HN 0.467 nan 8.360 nan 0.000 0.506 46 E N -0.956 119.068 120.200 -0.295 0.000 2.562 46 E HA 0.204 4.341 4.350 -0.355 0.000 0.214 46 E C 0.981 177.419 176.600 -0.270 0.000 0.979 46 E CA 0.033 56.292 56.400 -0.235 0.000 1.002 46 E CB 0.648 30.242 29.700 -0.177 0.000 1.048 46 E HN 0.167 nan 8.360 nan 0.000 0.488 47 L N -0.813 120.187 121.223 -0.372 0.000 2.806 47 L HA 0.360 4.487 4.340 -0.355 0.000 0.242 47 L C 1.007 177.658 176.870 -0.364 0.000 1.068 47 L CA 0.154 54.773 54.840 -0.369 0.000 0.923 47 L CB 0.796 42.457 42.059 -0.663 0.000 1.364 47 L HN -0.089 nan 8.230 nan 0.000 0.511 48 A N 1.884 124.451 122.820 -0.420 0.000 3.219 48 A HA 0.456 4.563 4.320 -0.355 0.000 0.314 48 A C -0.506 176.872 177.584 -0.344 0.000 1.081 48 A CA -0.360 51.451 52.037 -0.377 0.000 0.995 48 A CB -0.553 18.563 19.000 0.193 0.000 1.067 48 A HN 0.423 nan 8.150 nan 0.000 0.533 49 N N -0.534 117.767 118.700 -0.665 0.000 2.636 49 N HA 0.218 4.745 4.740 -0.355 0.000 0.261 49 N C -2.983 172.364 175.510 -0.271 0.000 1.195 49 N CA -1.142 51.772 53.050 -0.227 0.000 0.902 49 N CB 1.468 39.886 38.487 -0.115 0.000 1.627 49 N HN -0.096 nan 8.380 nan 0.000 0.491 50 P HA -0.194 nan 4.420 nan 0.000 0.216 50 P C 0.911 178.267 177.300 0.094 0.000 1.150 50 P CA 1.641 64.853 63.100 0.187 0.000 0.843 50 P CB 0.458 32.293 31.700 0.226 0.000 0.787 51 Q N 0.364 120.173 119.800 0.015 0.000 2.050 51 Q HA -0.055 4.072 4.340 -0.355 0.000 0.202 51 Q C 2.539 178.514 176.000 -0.041 0.000 0.980 51 Q CA 2.123 57.922 55.803 -0.007 0.000 0.840 51 Q CB -1.608 27.111 28.738 -0.032 0.000 0.898 51 Q HN 0.250 nan 8.270 nan 0.000 0.424 52 A N -0.270 122.487 122.820 -0.105 0.000 1.933 52 A HA -0.170 3.937 4.320 -0.355 0.000 0.218 52 A C 1.953 179.487 177.584 -0.083 0.000 1.175 52 A CA 1.277 53.236 52.037 -0.130 0.000 0.628 52 A CB -0.790 18.079 19.000 -0.217 0.000 0.814 52 A HN 0.410 nan 8.150 nan 0.000 0.444 53 F N 0.879 120.674 119.950 -0.258 0.000 2.146 53 F HA -0.003 4.312 4.527 -0.353 0.000 0.298 53 F C 2.478 178.267 175.800 -0.019 0.000 1.096 53 F CA 0.965 58.868 58.000 -0.162 0.000 1.275 53 F CB -0.411 38.488 39.000 -0.169 0.000 1.008 53 F HN 0.237 nan 8.300 nan 0.000 0.480 54 A N -0.087 122.734 122.820 0.002 0.000 1.930 54 A HA -0.181 3.926 4.320 -0.355 0.000 0.217 54 A C 2.297 179.822 177.584 -0.097 0.000 1.175 54 A CA 1.669 53.673 52.037 -0.055 0.000 0.627 54 A CB -0.728 18.295 19.000 0.039 0.000 0.815 54 A HN 0.445 nan 8.150 nan 0.000 0.443 55 K N -1.287 119.066 120.400 -0.078 0.000 2.062 55 K HA -0.124 3.983 4.320 -0.355 0.000 0.205 55 K C -0.381 176.170 176.600 -0.082 0.000 1.051 55 K CA 1.524 57.770 56.287 -0.069 0.000 0.941 55 K CB 0.127 32.592 32.500 -0.059 0.000 0.719 55 K HN 0.290 nan 8.250 nan 0.000 0.440 56 D N -0.459 119.878 120.400 -0.104 0.000 2.586 56 D HA 0.133 4.560 4.640 -0.355 0.000 0.254 56 D C -2.166 174.071 176.300 -0.105 0.000 1.248 56 D CA -1.657 52.295 54.000 -0.079 0.000 0.843 56 D CB 1.554 42.332 40.800 -0.036 0.000 1.332 56 D HN -0.006 nan 8.370 nan 0.000 0.523 57 P HA -0.129 nan 4.420 nan 0.000 0.220 57 P C 1.228 178.600 177.300 0.120 0.000 1.148 57 P CA 0.709 63.601 63.100 -0.346 0.000 0.803 57 P CB 0.793 32.136 31.700 -0.595 0.000 0.782 58 E N 0.599 120.864 120.200 0.110 0.000 2.072 58 E HA -0.179 3.958 4.350 -0.355 0.000 0.191 58 E C 2.257 179.001 176.600 0.240 0.000 0.985 58 E CA 0.951 57.468 56.400 0.195 0.000 0.801 58 E CB -0.121 29.643 29.700 0.108 0.000 0.750 58 E HN 0.088 nan 8.360 nan 0.000 0.452 59 K N 0.113 120.611 120.400 0.164 0.000 2.057 59 K HA -0.114 3.993 4.320 -0.355 0.000 0.206 59 K C 2.037 178.794 176.600 0.261 0.000 1.050 59 K CA 1.204 57.593 56.287 0.170 0.000 0.935 59 K CB 0.090 32.640 32.500 0.084 0.000 0.715 59 K HN 0.012 nan 8.250 nan 0.000 0.439 60 V N -0.086 119.990 119.914 0.271 0.000 2.295 60 V HA -0.239 3.668 4.120 -0.355 0.000 0.246 60 V C 1.851 178.293 176.094 0.580 0.000 1.049 60 V CA 1.858 64.389 62.300 0.385 0.000 1.024 60 V CB -0.553 31.496 31.823 0.377 0.000 0.648 60 V HN 0.475 nan 8.190 nan 0.000 0.447 61 W N 0.426 122.020 121.300 0.490 0.000 2.363 61 W HA -0.176 4.267 4.660 -0.362 0.000 0.296 61 W C 2.655 179.394 176.519 0.366 0.000 1.212 61 W CA 1.753 59.369 57.345 0.451 0.000 1.260 61 W CB 0.027 29.695 29.460 0.345 0.000 1.131 61 W HN 0.111 nan 8.180 nan 0.000 0.530 62 K N -0.808 119.926 120.400 0.557 0.000 2.097 62 K HA -0.248 3.859 4.320 -0.355 0.000 0.206 62 K C 1.828 178.666 176.600 0.396 0.000 1.049 62 K CA 1.777 58.300 56.287 0.393 0.000 0.933 62 K CB -0.613 32.048 32.500 0.268 0.000 0.717 62 K HN 0.166 nan 8.250 nan 0.000 0.442 63 W N 0.255 121.690 121.300 0.224 0.000 2.379 63 W HA -0.152 4.343 4.660 -0.274 0.000 0.307 63 W C 1.491 178.081 176.519 0.118 0.000 1.200 63 W CA 1.441 58.863 57.345 0.128 0.000 1.297 63 W CB -0.374 29.078 29.460 -0.013 0.000 1.140 63 W HN 0.072 nan 8.180 nan 0.000 0.507 64 Y N 0.095 120.611 120.300 0.360 0.000 2.293 64 Y HA -0.133 4.199 4.550 -0.363 0.000 0.291 64 Y C 2.552 178.504 175.900 0.087 0.000 1.137 64 Y CA 1.900 60.078 58.100 0.129 0.000 1.202 64 Y CB -1.096 37.431 38.460 0.111 0.000 0.990 64 Y HN 0.013 nan 8.280 nan 0.000 0.537 65 A N -0.732 122.332 122.820 0.407 0.000 1.972 65 A HA -0.234 3.873 4.320 -0.355 0.000 0.219 65 A C 1.910 179.562 177.584 0.113 0.000 1.169 65 A CA 1.512 53.729 52.037 0.301 0.000 0.635 65 A CB -1.201 18.007 19.000 0.347 0.000 0.810 65 A HN 0.728 nan 8.150 nan 0.000 0.446 66 W N 0.933 122.159 121.300 -0.124 0.000 2.379 66 W HA -0.121 4.417 4.660 -0.203 0.000 0.307 66 W C 2.076 178.374 176.519 -0.369 0.000 1.200 66 W CA 1.653 58.856 57.345 -0.236 0.000 1.297 66 W CB -0.167 29.116 29.460 -0.294 0.000 1.140 66 W HN 0.146 nan 8.180 nan 0.000 0.507 67 R N 0.134 120.231 120.500 -0.671 0.000 2.081 67 R HA -0.138 3.989 4.340 -0.355 0.000 0.235 67 R C 2.180 178.084 176.300 -0.659 0.000 1.131 67 R CA 1.980 57.544 56.100 -0.893 0.000 0.960 67 R CB -1.473 28.287 30.300 -0.899 0.000 0.856 67 R HN 0.367 nan 8.270 nan 0.000 0.436 68 M N 0.277 119.563 119.600 -0.523 0.000 2.080 68 M HA -0.175 4.092 4.480 -0.355 0.000 0.260 68 M C 2.267 177.940 176.300 -1.044 0.000 1.068 68 M CA 1.757 56.540 55.300 -0.862 0.000 1.109 68 M CB -0.369 31.867 32.600 -0.606 0.000 1.342 68 M HN 0.176 nan 8.290 nan 0.000 0.405 69 E N 0.506 120.386 120.200 -0.534 0.000 2.058 69 E HA -0.233 3.904 4.350 -0.355 0.000 0.194 69 E C 1.932 178.351 176.600 -0.303 0.000 0.997 69 E CA 1.202 57.429 56.400 -0.288 0.000 0.801 69 E CB 0.170 29.804 29.700 -0.109 0.000 0.746 69 E HN 0.249 nan 8.360 nan 0.000 0.450 70 K N 0.239 120.369 120.400 -0.450 0.000 2.032 70 K HA -0.129 3.978 4.320 -0.355 0.000 0.209 70 K C 2.221 178.633 176.600 -0.314 0.000 1.048 70 K CA 1.073 57.105 56.287 -0.424 0.000 0.927 70 K CB -0.612 31.483 32.500 -0.676 0.000 0.712 70 K HN 0.143 nan 8.250 nan 0.000 0.441 71 V N 0.874 120.563 119.914 -0.375 0.000 2.358 71 V HA -0.167 3.740 4.120 -0.355 0.000 0.246 71 V C 2.180 178.278 176.094 0.006 0.000 1.047 71 V CA 1.468 63.637 62.300 -0.218 0.000 1.035 71 V CB -0.544 31.135 31.823 -0.241 0.000 0.658 71 V HN 0.198 nan 8.190 nan 0.000 0.452 72 F N 0.486 120.374 119.950 -0.104 0.000 2.269 72 F HA -0.147 4.212 4.527 -0.280 0.000 0.301 72 F C 2.046 177.806 175.800 -0.067 0.000 1.082 72 F CA 1.300 59.257 58.000 -0.072 0.000 1.360 72 F CB -0.324 38.648 39.000 -0.047 0.000 1.041 72 F HN 0.309 nan 8.300 nan 0.000 0.512 73 N N -0.132 118.625 118.700 0.095 0.000 2.353 73 N HA 0.167 4.694 4.740 -0.355 0.000 0.185 73 N C 0.377 175.884 175.510 -0.005 0.000 1.098 73 N CA -0.375 52.696 53.050 0.034 0.000 0.872 73 N CB 0.289 38.781 38.487 0.007 0.000 0.970 73 N HN 0.030 nan 8.380 nan 0.000 0.467 74 A N 0.566 123.371 122.820 -0.024 0.000 2.271 74 A HA 0.371 4.478 4.320 -0.355 0.000 0.288 74 A C -0.095 177.470 177.584 -0.032 0.000 1.094 74 A CA -0.217 51.795 52.037 -0.042 0.000 0.828 74 A CB 0.668 19.623 19.000 -0.075 0.000 1.091 74 A HN -0.006 nan 8.150 nan 0.000 0.493 75 Q N -0.160 119.622 119.800 -0.030 0.000 2.348 75 Q HA 0.478 4.606 4.340 -0.355 0.000 0.271 75 Q C -2.636 173.347 176.000 -0.028 0.000 1.067 75 Q CA -2.082 53.705 55.803 -0.027 0.000 0.839 75 Q CB 1.103 29.836 28.738 -0.008 0.000 1.354 75 Q HN 0.413 nan 8.270 nan 0.000 0.447 76 P HA 0.019 nan 4.420 nan 0.000 0.269 76 P C -0.524 176.874 177.300 0.164 0.000 1.209 76 P CA -0.038 63.052 63.100 -0.017 0.000 0.776 76 P CB 0.542 32.217 31.700 -0.041 0.000 0.876 77 N N 0.406 119.344 118.700 0.396 0.000 2.671 77 N HA 0.259 4.786 4.740 -0.355 0.000 0.303 77 N C 0.578 176.145 175.510 0.095 0.000 1.277 77 N CA -0.640 52.506 53.050 0.161 0.000 0.933 77 N CB 0.485 39.021 38.487 0.081 0.000 1.190 77 N HN 0.064 nan 8.380 nan 0.000 0.600 78 K N -1.030 119.381 120.400 0.017 0.000 2.152 78 K HA -0.114 3.993 4.320 -0.355 0.000 0.206 78 K C 1.690 178.265 176.600 -0.041 0.000 1.048 78 K CA 1.531 57.809 56.287 -0.013 0.000 0.933 78 K CB -0.410 32.067 32.500 -0.039 0.000 0.721 78 K HN 0.599 nan 8.250 nan 0.000 0.447 79 A N 0.906 123.677 122.820 -0.081 0.000 1.872 79 A HA -0.162 3.945 4.320 -0.355 0.000 0.214 79 A C 1.690 179.315 177.584 0.069 0.000 1.187 79 A CA 1.357 53.336 52.037 -0.098 0.000 0.614 79 A CB -0.721 18.204 19.000 -0.126 0.000 0.826 79 A HN 0.329 nan 8.150 nan 0.000 0.442 80 H N -1.379 117.805 119.070 0.189 0.000 2.353 80 H HA -0.140 4.201 4.556 -0.357 0.000 0.300 80 H C 2.332 177.784 175.328 0.207 0.000 1.090 80 H CA 1.723 57.923 56.048 0.253 0.000 1.327 80 H CB -0.028 29.780 29.762 0.078 0.000 1.383 80 H HN 0.440 nan 8.280 nan 0.000 0.508 81 Q N 0.553 120.481 119.800 0.213 0.000 2.084 81 Q HA -0.084 4.043 4.340 -0.355 0.000 0.202 81 Q C 2.436 178.474 176.000 0.064 0.000 0.978 81 Q CA 1.459 57.332 55.803 0.116 0.000 0.844 81 Q CB -0.356 28.418 28.738 0.060 0.000 0.898 81 Q HN 0.527 nan 8.270 nan 0.000 0.426 82 A N -1.028 121.788 122.820 -0.006 0.000 1.930 82 A HA -0.127 3.980 4.320 -0.355 0.000 0.217 82 A C 1.894 179.399 177.584 -0.132 0.000 1.175 82 A CA 1.166 53.127 52.037 -0.127 0.000 0.627 82 A CB -0.815 18.025 19.000 -0.267 0.000 0.815 82 A HN 0.434 nan 8.150 nan 0.000 0.443 83 F N 0.117 120.081 119.950 0.023 0.000 2.186 83 F HA -0.088 4.227 4.527 -0.354 0.000 0.299 83 F C 2.793 178.592 175.800 -0.002 0.000 1.090 83 F CA 0.948 58.952 58.000 0.006 0.000 1.307 83 F CB -0.218 38.798 39.000 0.027 0.000 1.019 83 F HN 0.271 nan 8.300 nan 0.000 0.489 84 A N -0.151 122.796 122.820 0.213 0.000 1.902 84 A HA -0.257 3.850 4.320 -0.355 0.000 0.217 84 A C 2.002 179.621 177.584 0.059 0.000 1.181 84 A CA 2.016 54.124 52.037 0.118 0.000 0.623 84 A CB -0.745 18.322 19.000 0.112 0.000 0.818 84 A HN 0.354 nan 8.150 nan 0.000 0.443 85 E N -0.368 119.854 120.200 0.036 0.000 2.106 85 E HA -0.145 3.992 4.350 -0.355 0.000 0.192 85 E C 1.715 178.308 176.600 -0.011 0.000 0.984 85 E CA 1.083 57.484 56.400 0.002 0.000 0.806 85 E CB -0.395 29.294 29.700 -0.018 0.000 0.750 85 E HN 0.374 nan 8.360 nan 0.000 0.458 86 L N 1.015 122.227 121.223 -0.017 0.000 2.191 86 L HA -0.075 4.052 4.340 -0.355 0.000 0.212 86 L C 2.150 179.012 176.870 -0.014 0.000 1.103 86 L CA 1.970 56.793 54.840 -0.028 0.000 0.769 86 L CB -0.413 41.620 42.059 -0.043 0.000 0.908 86 L HN 0.303 nan 8.230 nan 0.000 0.438 87 E N -0.861 119.343 120.200 0.006 0.000 2.076 87 E HA -0.218 3.919 4.350 -0.355 0.000 0.190 87 E C 2.364 178.956 176.600 -0.014 0.000 0.979 87 E CA 0.374 56.768 56.400 -0.010 0.000 0.807 87 E CB -0.092 29.607 29.700 -0.001 0.000 0.761 87 E HN 0.427 nan 8.360 nan 0.000 0.454 88 R N 0.519 121.016 120.500 -0.005 0.000 2.096 88 R HA -0.083 4.045 4.340 -0.355 0.000 0.235 88 R C 2.266 178.559 176.300 -0.012 0.000 1.127 88 R CA 0.993 57.089 56.100 -0.006 0.000 0.968 88 R CB -0.174 30.126 30.300 -0.001 0.000 0.861 88 R HN 0.260 nan 8.270 nan 0.000 0.440 89 L N -0.328 120.886 121.223 -0.016 0.000 2.551 89 L HA 0.044 4.171 4.340 -0.355 0.000 0.228 89 L C 1.342 178.199 176.870 -0.023 0.000 1.153 89 L CA 0.815 55.643 54.840 -0.019 0.000 0.851 89 L CB -0.063 41.983 42.059 -0.023 0.000 0.959 89 L HN 0.632 nan 8.230 nan 0.000 0.451 90 G N -0.970 107.813 108.800 -0.028 0.000 2.159 90 G HA2 -0.271 3.476 3.960 -0.355 0.000 0.256 90 G HA3 -0.271 3.476 3.960 -0.355 0.000 0.256 90 G C 0.704 175.572 174.900 -0.053 0.000 0.977 90 G CA 0.403 45.481 45.100 -0.036 0.000 0.652 90 G HN 0.155 nan 8.290 nan 0.000 0.531 91 V N -0.037 119.845 119.914 -0.053 0.000 2.374 91 V HA 0.275 4.182 4.120 -0.355 0.000 0.241 91 V C 1.525 177.560 176.094 -0.098 0.000 1.034 91 V CA 1.401 63.663 62.300 -0.064 0.000 1.037 91 V CB -0.233 31.561 31.823 -0.048 0.000 0.682 91 V HN 0.434 nan 8.190 nan 0.000 0.463 92 L N 1.568 122.744 121.223 -0.079 0.000 2.369 92 L HA 0.248 4.376 4.340 -0.355 0.000 0.279 92 L C 1.119 177.895 176.870 -0.157 0.000 1.108 92 L CA 0.382 55.167 54.840 -0.093 0.000 0.852 92 L CB 0.463 42.515 42.059 -0.012 0.000 1.169 92 L HN -0.004 nan 8.230 nan 0.000 0.452 93 K N 3.747 123.974 120.400 -0.289 0.000 2.211 93 K HA 0.171 4.278 4.320 -0.355 0.000 0.201 93 K C 0.107 176.573 176.600 -0.223 0.000 1.052 93 K CA 0.513 56.572 56.287 -0.380 0.000 0.973 93 K CB -0.221 31.677 32.500 -1.004 0.000 0.766 93 K HN 0.617 nan 8.250 nan 0.000 0.466 94 C N 0.472 119.665 119.300 -0.178 0.000 3.090 94 C HA 0.543 4.790 4.460 -0.355 0.000 0.347 94 C C -1.696 173.217 174.990 -0.129 0.000 1.147 94 C CA -1.098 57.857 59.018 -0.106 0.000 1.305 94 C CB 0.590 28.309 27.740 -0.034 0.000 1.692 94 C HN 0.390 nan 8.230 nan 0.000 0.506 95 L N 6.369 127.489 121.223 -0.172 0.000 2.319 95 L HA 0.705 4.832 4.340 -0.355 0.000 0.281 95 L C -0.860 175.838 176.870 -0.285 0.000 1.005 95 L CA -0.506 54.164 54.840 -0.284 0.000 0.828 95 L CB 0.922 42.725 42.059 -0.426 0.000 1.227 95 L HN 0.696 nan 8.230 nan 0.000 0.415 96 I N 4.225 124.641 120.570 -0.256 0.000 2.336 96 I HA 0.363 4.320 4.170 -0.355 0.000 0.292 96 I C 0.114 176.065 176.117 -0.276 0.000 0.991 96 I CA -0.115 61.050 61.300 -0.224 0.000 1.227 96 I CB 1.851 39.764 38.000 -0.144 0.000 1.366 96 I HN 0.498 nan 8.210 nan 0.000 0.466 97 T N 3.976 118.344 114.554 -0.309 0.000 2.900 97 T HA 0.309 4.446 4.350 -0.355 0.000 0.295 97 T C 0.230 174.763 174.700 -0.278 0.000 1.044 97 T CA -0.370 61.568 62.100 -0.269 0.000 0.995 97 T CB 1.759 70.486 68.868 -0.235 0.000 1.072 97 T HN 0.667 nan 8.240 nan 0.000 0.473 98 Q N 1.390 121.048 119.800 -0.237 0.000 2.356 98 Q HA 0.212 4.340 4.340 -0.355 0.000 0.205 98 Q C 0.018 175.982 176.000 -0.059 0.000 0.901 98 Q CA -0.187 55.380 55.803 -0.394 0.000 0.938 98 Q CB 0.316 28.854 28.738 -0.335 0.000 1.081 98 Q HN 0.467 nan 8.270 nan 0.000 0.517 99 N N 0.705 119.426 118.700 0.034 0.000 2.518 99 N HA -0.023 4.504 4.740 -0.355 0.000 0.266 99 N C 0.671 176.332 175.510 0.252 0.000 1.196 99 N CA 0.087 53.230 53.050 0.156 0.000 0.947 99 N CB 1.431 39.986 38.487 0.112 0.000 1.098 99 N HN -0.012 nan 8.380 nan 0.000 0.450 100 V N -2.276 117.781 119.914 0.239 0.000 3.647 100 V HA 0.122 4.029 4.120 -0.355 0.000 0.279 100 V C 0.315 176.485 176.094 0.126 0.000 1.314 100 V CA -0.199 62.219 62.300 0.198 0.000 1.125 100 V CB -0.958 30.974 31.823 0.182 0.000 0.907 100 V HN 0.576 nan 8.190 nan 0.000 0.434 101 D N 1.009 121.481 120.400 0.120 0.000 2.411 101 D HA 0.228 4.655 4.640 -0.355 0.000 0.251 101 D C 0.271 176.635 176.300 0.108 0.000 1.201 101 D CA 0.046 54.082 54.000 0.059 0.000 0.996 101 D CB 0.560 41.347 40.800 -0.022 0.000 1.101 101 D HN 0.307 nan 8.370 nan 0.000 0.504 102 D N -0.232 120.202 120.400 0.057 0.000 2.559 102 D HA 0.036 4.463 4.640 -0.355 0.000 0.234 102 D C 1.212 177.490 176.300 -0.036 0.000 1.226 102 D CA -0.269 53.764 54.000 0.054 0.000 0.830 102 D CB -0.468 40.347 40.800 0.025 0.000 1.028 102 D HN 0.395 nan 8.370 nan 0.000 0.492 103 L N -0.382 120.730 121.223 -0.185 0.000 2.201 103 L HA -0.074 4.053 4.340 -0.355 0.000 0.212 103 L C 2.136 178.763 176.870 -0.404 0.000 1.105 103 L CA 0.986 55.550 54.840 -0.459 0.000 0.775 103 L CB -0.552 40.937 42.059 -0.950 0.000 0.913 103 L HN 0.159 nan 8.230 nan 0.000 0.440 104 H N -0.257 118.725 119.070 -0.146 0.000 2.353 104 H HA -0.161 4.191 4.556 -0.340 0.000 0.300 104 H C 2.232 177.564 175.328 0.006 0.000 1.090 104 H CA 1.308 57.362 56.048 0.011 0.000 1.327 104 H CB 0.305 30.071 29.762 0.007 0.000 1.383 104 H HN 0.238 nan 8.280 nan 0.000 0.508 105 E N 0.399 120.683 120.200 0.139 0.000 2.072 105 E HA -0.090 4.047 4.350 -0.355 0.000 0.191 105 E C 2.056 178.677 176.600 0.034 0.000 0.985 105 E CA 0.755 57.204 56.400 0.081 0.000 0.801 105 E CB 0.041 29.785 29.700 0.074 0.000 0.750 105 E HN 0.298 nan 8.360 nan 0.000 0.452 106 R N -0.107 120.391 120.500 -0.003 0.000 2.237 106 R HA 0.061 4.189 4.340 -0.355 0.000 0.219 106 R C 1.720 178.018 176.300 -0.003 0.000 1.080 106 R CA 0.859 56.947 56.100 -0.020 0.000 0.995 106 R CB -0.026 30.244 30.300 -0.051 0.000 0.875 106 R HN 0.105 nan 8.270 nan 0.000 0.462 107 A N -0.378 122.456 122.820 0.022 0.000 2.218 107 A HA 0.232 4.340 4.320 -0.355 0.000 0.209 107 A C 1.382 179.007 177.584 0.068 0.000 1.168 107 A CA 0.878 52.953 52.037 0.063 0.000 0.804 107 A CB 0.312 19.397 19.000 0.142 0.000 0.834 107 A HN 0.404 nan 8.150 nan 0.000 0.482 108 G N -1.433 107.402 108.800 0.058 0.000 2.192 108 G HA2 -0.168 3.579 3.960 -0.355 0.000 0.193 108 G HA3 -0.168 3.579 3.960 -0.355 0.000 0.193 108 G C 0.288 175.218 174.900 0.050 0.000 0.999 108 G CA 0.116 45.244 45.100 0.046 0.000 0.659 108 G HN 0.517 nan 8.290 nan 0.000 0.503 109 S N 0.176 115.919 115.700 0.071 0.000 2.549 109 S HA 0.407 4.665 4.470 -0.355 0.000 0.283 109 S C 1.460 176.074 174.600 0.024 0.000 1.320 109 S CA 0.213 58.441 58.200 0.046 0.000 1.058 109 S CB 1.404 64.628 63.200 0.040 0.000 0.882 109 S HN 0.497 nan 8.310 nan 0.000 0.498 110 R N 1.938 122.441 120.500 0.005 0.000 2.102 110 R HA 0.132 4.259 4.340 -0.355 0.000 0.208 110 R C 0.270 176.566 176.300 -0.007 0.000 1.131 110 R CA 0.123 56.225 56.100 0.003 0.000 1.054 110 R CB -0.117 30.184 30.300 0.001 0.000 0.954 110 R HN 0.431 nan 8.270 nan 0.000 0.465 111 N N 1.481 120.166 118.700 -0.025 0.000 2.868 111 N HA 0.125 4.652 4.740 -0.355 0.000 0.252 111 N C -1.560 173.911 175.510 -0.064 0.000 1.130 111 N CA -0.004 53.026 53.050 -0.032 0.000 1.026 111 N CB 0.631 39.099 38.487 -0.033 0.000 1.335 111 N HN -0.144 nan 8.380 nan 0.000 0.516 112 V N 3.933 123.816 119.914 -0.053 0.000 2.555 112 V HA 0.490 4.397 4.120 -0.355 0.000 0.302 112 V C 0.262 176.313 176.094 -0.072 0.000 1.038 112 V CA -0.797 61.439 62.300 -0.107 0.000 0.887 112 V CB 1.677 33.443 31.823 -0.094 0.000 0.991 112 V HN 0.348 nan 8.190 nan 0.000 0.434 113 I N 3.639 124.125 120.570 -0.140 0.000 2.362 113 I HA 0.382 4.339 4.170 -0.355 0.000 0.289 113 I C -0.642 175.376 176.117 -0.166 0.000 0.994 113 I CA -0.518 60.730 61.300 -0.087 0.000 1.158 113 I CB 1.238 39.193 38.000 -0.076 0.000 1.315 113 I HN 0.639 nan 8.210 nan 0.000 0.451 114 H N 6.517 125.555 119.070 -0.053 0.000 2.818 114 H HA 0.276 4.613 4.556 -0.365 0.000 0.269 114 H C 0.946 176.236 175.328 -0.063 0.000 1.277 114 H CA -0.216 55.799 56.048 -0.054 0.000 1.290 114 H CB 0.792 30.538 29.762 -0.027 0.000 1.479 114 H HN 0.577 nan 8.280 nan 0.000 0.507 115 L N 1.151 122.331 121.223 -0.071 0.000 2.079 115 L HA -0.212 3.915 4.340 -0.355 0.000 0.210 115 L C 0.921 177.851 176.870 0.101 0.000 1.081 115 L CA 1.555 56.356 54.840 -0.065 0.000 0.752 115 L CB -0.193 41.720 42.059 -0.243 0.000 0.896 115 L HN 0.748 nan 8.230 nan 0.000 0.433 116 H N -1.104 117.968 119.070 0.004 0.000 2.487 116 H HA 0.339 4.678 4.556 -0.362 0.000 0.290 116 H C 1.042 176.344 175.328 -0.043 0.000 1.081 116 H CA -0.145 55.881 56.048 -0.036 0.000 1.116 116 H CB 0.374 30.111 29.762 -0.043 0.000 1.560 116 H HN 0.389 nan 8.280 nan 0.000 0.548 117 G N 0.905 109.759 108.800 0.091 0.000 2.615 117 G HA2 -0.201 3.547 3.960 -0.355 0.000 0.218 117 G HA3 -0.201 3.547 3.960 -0.355 0.000 0.218 117 G C -0.632 174.245 174.900 -0.039 0.000 1.339 117 G CA -0.233 44.856 45.100 -0.019 0.000 0.884 117 G HN 0.406 nan 8.290 nan 0.000 0.559 118 S N -1.779 113.844 115.700 -0.128 0.000 2.533 118 S HA 0.579 4.836 4.470 -0.355 0.000 0.271 118 S C 0.936 175.491 174.600 -0.074 0.000 1.143 118 S CA 0.098 58.205 58.200 -0.154 0.000 0.891 118 S CB 1.401 64.396 63.200 -0.341 0.000 1.105 118 S HN 1.148 nan 8.310 nan 0.000 0.468 119 L N 3.396 124.625 121.223 0.010 0.000 2.465 119 L HA 0.109 4.236 4.340 -0.355 0.000 0.224 119 L C 2.403 179.393 176.870 0.199 0.000 1.145 119 L CA 0.348 55.228 54.840 0.067 0.000 0.834 119 L CB -0.210 41.864 42.059 0.024 0.000 0.944 119 L HN 0.561 nan 8.230 nan 0.000 0.451 120 R N -0.332 120.261 120.500 0.155 0.000 2.193 120 R HA 0.106 4.234 4.340 -0.355 0.000 0.213 120 R C 0.259 176.573 176.300 0.023 0.000 1.055 120 R CA 0.344 56.522 56.100 0.130 0.000 0.995 120 R CB -0.109 30.181 30.300 -0.016 0.000 0.893 120 R HN 0.118 nan 8.270 nan 0.000 0.459 121 V N 2.101 121.986 119.914 -0.048 0.000 2.472 121 V HA 0.288 4.196 4.120 -0.355 0.000 0.290 121 V C 0.157 176.142 176.094 -0.182 0.000 1.037 121 V CA -0.850 61.369 62.300 -0.134 0.000 0.908 121 V CB 1.800 33.531 31.823 -0.155 0.000 0.985 121 V HN -0.029 nan 8.190 nan 0.000 0.454 122 V N 3.302 123.017 119.914 -0.331 0.000 2.789 122 V HA 0.908 4.815 4.120 -0.355 0.000 0.311 122 V C -0.640 175.196 176.094 -0.430 0.000 1.073 122 V CA -0.892 61.213 62.300 -0.326 0.000 0.921 122 V CB 1.871 33.508 31.823 -0.310 0.000 1.009 122 V HN 1.056 nan 8.190 nan 0.000 0.426 123 R N 2.382 122.739 120.500 -0.238 0.000 2.799 123 R HA 0.771 4.898 4.340 -0.355 0.000 0.270 123 R C -0.973 175.305 176.300 -0.037 0.000 1.010 123 R CA -0.550 55.457 56.100 -0.155 0.000 0.916 123 R CB 1.350 31.559 30.300 -0.153 0.000 1.228 123 R HN 0.846 nan 8.270 nan 0.000 0.469 124 C N 1.878 121.193 119.300 0.023 0.000 2.536 124 C HA 0.259 4.507 4.460 -0.355 0.000 0.396 124 C C 2.025 177.046 174.990 0.052 0.000 1.279 124 C CA 0.428 59.493 59.018 0.078 0.000 2.148 124 C CB 0.692 28.489 27.740 0.095 0.000 2.584 124 C HN 0.965 nan 8.230 nan 0.000 0.579 125 T N 1.838 116.452 114.554 0.100 0.000 3.023 125 T HA -0.005 4.132 4.350 -0.355 0.000 0.266 125 T C 1.361 176.108 174.700 0.079 0.000 1.093 125 T CA 1.397 63.554 62.100 0.096 0.000 1.129 125 T CB -0.059 68.930 68.868 0.200 0.000 0.899 125 T HN 0.652 nan 8.240 nan 0.000 0.491 126 S N 1.269 117.017 115.700 0.080 0.000 2.356 126 S HA 0.211 4.468 4.470 -0.355 0.000 0.179 126 S C 1.410 176.038 174.600 0.047 0.000 0.940 126 S CA 0.133 58.371 58.200 0.064 0.000 0.955 126 S CB -0.580 62.660 63.200 0.068 0.000 0.861 126 S HN 0.893 nan 8.310 nan 0.000 0.527 127 C N 3.121 122.450 119.300 0.049 0.000 2.652 127 C HA 0.511 4.758 4.460 -0.355 0.000 0.412 127 C C 0.480 175.490 174.990 0.033 0.000 1.294 127 C CA -1.182 57.859 59.018 0.040 0.000 2.127 127 C CB -1.103 26.664 27.740 0.045 0.000 2.691 127 C HN 0.571 nan 8.230 nan 0.000 0.615 128 N N 2.758 121.472 118.700 0.023 0.000 2.671 128 N HA 0.207 4.734 4.740 -0.355 0.000 0.274 128 N C -0.780 174.743 175.510 0.022 0.000 1.188 128 N CA 0.486 53.543 53.050 0.012 0.000 1.065 128 N CB -0.591 37.900 38.487 0.006 0.000 1.415 128 N HN 0.882 nan 8.380 nan 0.000 0.511 129 N N 0.694 119.414 118.700 0.033 0.000 2.369 129 N HA 0.483 5.010 4.740 -0.355 0.000 0.287 129 N C -1.786 173.764 175.510 0.068 0.000 1.067 129 N CA -0.558 52.529 53.050 0.062 0.000 0.888 129 N CB 1.345 39.886 38.487 0.091 0.000 1.616 129 N HN 0.307 nan 8.380 nan 0.000 0.482 130 S N 1.173 116.919 115.700 0.078 0.000 2.651 130 S HA 0.907 5.164 4.470 -0.355 0.000 0.279 130 S C -1.166 173.525 174.600 0.152 0.000 1.148 130 S CA -0.764 57.444 58.200 0.013 0.000 0.837 130 S CB 1.168 64.321 63.200 -0.078 0.000 1.138 130 S HN 0.658 nan 8.310 nan 0.000 0.478 131 F N -1.760 118.191 119.950 0.001 0.000 2.741 131 F HA 0.752 5.069 4.527 -0.350 0.000 0.311 131 F C -1.193 174.608 175.800 0.001 0.000 1.149 131 F CA -1.044 56.955 58.000 -0.002 0.000 0.930 131 F CB 0.636 39.638 39.000 0.003 0.000 1.312 131 F HN 0.640 nan 8.300 nan 0.000 0.450 132 E N 1.208 121.537 120.200 0.216 0.000 2.227 132 E HA 0.639 4.776 4.350 -0.355 0.000 0.268 132 E C -1.016 175.697 176.600 0.188 0.000 0.990 132 E CA -1.347 55.108 56.400 0.090 0.000 0.856 132 E CB 2.693 32.407 29.700 0.022 0.000 1.159 132 E HN 0.649 nan 8.360 nan 0.000 0.401 133 V N -0.846 119.119 119.914 0.085 0.000 2.815 133 V HA 0.348 4.255 4.120 -0.355 0.000 0.314 133 V C 0.434 176.461 176.094 -0.111 0.000 1.064 133 V CA -0.685 61.670 62.300 0.091 0.000 0.952 133 V CB 1.912 33.844 31.823 0.182 0.000 1.020 133 V HN 0.593 nan 8.190 nan 0.000 0.439 134 E N 1.876 122.018 120.200 -0.097 0.000 2.190 134 E HA 0.144 4.281 4.350 -0.355 0.000 0.191 134 E C 0.877 177.314 176.600 -0.271 0.000 0.978 134 E CA 1.221 57.494 56.400 -0.212 0.000 0.839 134 E CB 0.451 30.091 29.700 -0.100 0.000 0.787 134 E HN 0.977 nan 8.360 nan 0.000 0.473 135 S N -0.904 114.779 115.700 -0.027 0.000 2.651 135 S HA 0.736 4.994 4.470 -0.355 0.000 0.279 135 S C -0.465 174.361 174.600 0.377 0.000 1.148 135 S CA -0.725 57.600 58.200 0.207 0.000 0.837 135 S CB 2.053 65.334 63.200 0.135 0.000 1.138 135 S HN 0.095 nan 8.310 nan 0.000 0.478 136 A N 2.183 125.248 122.820 0.410 0.000 2.425 136 A HA 0.675 4.782 4.320 -0.355 0.000 0.249 136 A C -1.808 175.877 177.584 0.167 0.000 1.084 136 A CA -1.110 51.088 52.037 0.268 0.000 0.781 136 A CB -0.850 18.224 19.000 0.124 0.000 1.019 136 A HN 0.748 nan 8.150 nan 0.000 0.490 137 P HA 0.288 nan 4.420 nan 0.000 0.276 137 P C -0.943 176.380 177.300 0.040 0.000 1.252 137 P CA -0.369 62.754 63.100 0.038 0.000 0.802 137 P CB 0.742 32.390 31.700 -0.086 0.000 1.035 138 K N 1.251 121.660 120.400 0.014 0.000 2.183 138 K HA 0.488 4.596 4.320 -0.355 0.000 0.274 138 K C -0.256 176.348 176.600 0.006 0.000 1.009 138 K CA -0.638 55.667 56.287 0.030 0.000 0.888 138 K CB 0.863 33.379 32.500 0.027 0.000 1.078 138 K HN 0.374 nan 8.250 nan 0.000 0.459 139 I N 4.460 125.058 120.570 0.048 0.000 2.436 139 I HA 0.327 4.284 4.170 -0.355 0.000 0.289 139 I C -2.103 174.053 176.117 0.065 0.000 1.010 139 I CA -2.657 58.675 61.300 0.052 0.000 1.098 139 I CB 0.988 39.072 38.000 0.140 0.000 1.266 139 I HN 0.384 nan 8.210 nan 0.000 0.434 140 P HA 0.405 nan 4.420 nan 0.000 0.277 140 P C -2.469 174.830 177.300 -0.001 0.000 1.271 140 P CA -0.805 62.307 63.100 0.021 0.000 0.795 140 P CB -0.164 31.551 31.700 0.025 0.000 1.101 141 P HA 0.200 nan 4.420 nan 0.000 0.279 141 P C -0.644 176.615 177.300 -0.068 0.000 1.276 141 P CA -0.343 62.742 63.100 -0.025 0.000 0.801 141 P CB 0.684 32.371 31.700 -0.021 0.000 1.127 142 L N 1.538 122.729 121.223 -0.053 0.000 2.410 142 L HA 0.180 4.307 4.340 -0.355 0.000 0.273 142 L C -1.900 174.877 176.870 -0.154 0.000 1.144 142 L CA -1.707 53.073 54.840 -0.100 0.000 0.863 142 L CB -0.314 41.753 42.059 0.015 0.000 1.140 142 L HN 0.215 nan 8.230 nan 0.000 0.463 143 P HA 0.055 nan 4.420 nan 0.000 0.263 143 P C -1.046 176.237 177.300 -0.028 0.000 1.195 143 P CA 0.286 63.233 63.100 -0.255 0.000 0.762 143 P CB 0.430 31.796 31.700 -0.558 0.000 0.799 144 K N 2.043 122.457 120.400 0.025 0.000 2.259 144 K HA 0.454 4.562 4.320 -0.355 0.000 0.249 144 K C -0.577 176.090 176.600 0.111 0.000 0.942 144 K CA -0.849 55.484 56.287 0.077 0.000 0.816 144 K CB 1.755 34.285 32.500 0.050 0.000 1.155 144 K HN 0.378 nan 8.250 nan 0.000 0.428 145 C N 2.728 122.104 119.300 0.127 0.000 2.482 145 C HA 0.128 4.375 4.460 -0.355 0.000 0.378 145 C C 0.606 175.650 174.990 0.089 0.000 1.284 145 C CA -0.355 58.746 59.018 0.138 0.000 1.826 145 C CB -1.290 26.532 27.740 0.136 0.000 2.473 145 C HN 0.925 nan 8.230 nan 0.000 0.562 146 D N 3.411 123.854 120.400 0.072 0.000 2.413 146 D HA 0.102 4.530 4.640 -0.355 0.000 0.237 146 D C 0.877 177.194 176.300 0.027 0.000 1.171 146 D CA 0.260 54.278 54.000 0.030 0.000 0.839 146 D CB 0.069 40.865 40.800 -0.007 0.000 0.950 146 D HN 0.445 nan 8.370 nan 0.000 0.499 147 K N -0.329 120.099 120.400 0.047 0.000 2.440 147 K HA 0.206 4.313 4.320 -0.355 0.000 0.207 147 K C 0.534 177.158 176.600 0.040 0.000 1.112 147 K CA 0.322 56.633 56.287 0.040 0.000 1.036 147 K CB 1.112 33.644 32.500 0.052 0.000 0.935 147 K HN 0.475 nan 8.250 nan 0.000 0.564 148 C N -3.409 115.919 119.300 0.046 0.000 4.036 148 C HA 0.375 4.622 4.460 -0.355 0.000 0.325 148 C C 0.898 175.915 174.990 0.045 0.000 2.447 148 C CA -0.200 58.843 59.018 0.042 0.000 1.486 148 C CB -0.491 27.276 27.740 0.046 0.000 2.840 148 C HN 0.368 nan 8.230 nan 0.000 0.484 149 G N 2.355 111.184 108.800 0.048 0.000 2.392 149 G HA2 0.243 3.990 3.960 -0.355 0.000 0.290 149 G HA3 0.243 3.990 3.960 -0.355 0.000 0.290 149 G C -0.158 174.777 174.900 0.058 0.000 1.032 149 G CA 1.120 46.248 45.100 0.047 0.000 1.269 149 G HN 2.136 nan 8.290 nan 0.000 0.511 150 S N -0.538 115.208 115.700 0.077 0.000 2.819 150 S HA 0.832 5.089 4.470 -0.355 0.000 0.299 150 S C -0.211 174.465 174.600 0.126 0.000 1.192 150 S CA -1.286 56.971 58.200 0.094 0.000 0.847 150 S CB 1.694 64.953 63.200 0.097 0.000 1.224 150 S HN 0.765 nan 8.310 nan 0.000 0.537 151 L N 0.995 122.319 121.223 0.169 0.000 2.357 151 L HA 0.524 4.651 4.340 -0.355 0.000 0.273 151 L C -0.555 176.499 176.870 0.308 0.000 1.080 151 L CA -0.800 54.188 54.840 0.247 0.000 0.803 151 L CB 0.798 43.042 42.059 0.309 0.000 1.174 151 L HN 0.526 nan 8.230 nan 0.000 0.443 152 L N 2.591 124.032 121.223 0.363 0.000 2.375 152 L HA 0.609 4.736 4.340 -0.355 0.000 0.268 152 L C -0.061 177.188 176.870 0.631 0.000 1.058 152 L CA -0.584 54.475 54.840 0.365 0.000 0.803 152 L CB 1.556 43.789 42.059 0.290 0.000 1.212 152 L HN 0.687 nan 8.230 nan 0.000 0.451 153 R N 0.824 121.512 120.500 0.313 0.000 2.799 153 R HA 0.644 4.772 4.340 -0.355 0.000 0.270 153 R C -2.969 173.116 176.300 -0.360 0.000 1.010 153 R CA -2.144 53.884 56.100 -0.121 0.000 0.916 153 R CB 0.831 30.753 30.300 -0.629 0.000 1.228 153 R HN 0.146 nan 8.270 nan 0.000 0.469 154 P HA 0.087 nan 4.420 nan 0.000 0.271 154 P C 0.103 177.012 177.300 -0.652 0.000 1.216 154 P CA -0.013 62.664 63.100 -0.706 0.000 0.771 154 P CB 0.784 31.886 31.700 -0.997 0.000 0.864 155 G N 2.487 111.037 108.800 -0.416 0.000 3.471 155 G HA2 0.333 4.081 3.960 -0.355 0.000 0.254 155 G HA3 0.333 4.081 3.960 -0.355 0.000 0.254 155 G C 0.086 174.761 174.900 -0.376 0.000 1.199 155 G CA -0.135 44.738 45.100 -0.378 0.000 1.683 155 G HN 0.461 nan 8.290 nan 0.000 0.625 156 V N -2.707 116.877 119.914 -0.551 0.000 2.919 156 V HA 0.723 4.630 4.120 -0.355 0.000 0.316 156 V C -0.111 175.610 176.094 -0.620 0.000 1.077 156 V CA -1.241 60.796 62.300 -0.438 0.000 0.977 156 V CB 2.044 33.694 31.823 -0.289 0.000 1.039 156 V HN -0.094 nan 8.190 nan 0.000 0.441 157 V N 3.022 122.714 119.914 -0.371 0.000 2.406 157 V HA 0.317 4.224 4.120 -0.355 0.000 0.272 157 V C -0.210 175.713 176.094 -0.284 0.000 1.043 157 V CA -0.268 61.820 62.300 -0.354 0.000 0.915 157 V CB 0.677 32.366 31.823 -0.224 0.000 0.988 157 V HN 0.846 nan 8.190 nan 0.000 0.466 158 W N 2.797 123.977 121.300 -0.199 0.000 2.390 158 W HA 0.537 4.975 4.660 -0.370 0.000 0.362 158 W C 0.166 176.565 176.519 -0.200 0.000 1.206 158 W CA -1.988 55.257 57.345 -0.167 0.000 1.355 158 W CB 0.432 29.849 29.460 -0.073 0.000 1.278 158 W HN 0.388 nan 8.180 nan 0.000 0.653 159 F N 1.287 121.312 119.950 0.125 0.000 2.608 159 F HA 0.270 4.582 4.527 -0.357 0.000 0.380 159 F C 1.545 177.352 175.800 0.012 0.000 1.083 159 F CA 2.432 60.431 58.000 -0.001 0.000 1.266 159 F CB -0.033 38.918 39.000 -0.082 0.000 1.076 159 F HN 0.648 nan 8.300 nan 0.000 0.574 160 G N 1.653 110.542 108.800 0.148 0.000 2.253 160 G HA2 -0.254 3.493 3.960 -0.355 0.000 0.251 160 G HA3 -0.254 3.493 3.960 -0.355 0.000 0.251 160 G C 0.138 175.070 174.900 0.054 0.000 0.998 160 G CA -0.127 45.028 45.100 0.092 0.000 0.621 160 G HN 0.576 nan 8.290 nan 0.000 0.524 161 E N 0.493 120.719 120.200 0.042 0.000 2.319 161 E HA 0.565 4.702 4.350 -0.355 0.000 0.268 161 E C 0.536 177.119 176.600 -0.029 0.000 1.050 161 E CA -0.489 55.916 56.400 0.008 0.000 0.878 161 E CB 0.705 30.400 29.700 -0.009 0.000 1.066 161 E HN 0.354 nan 8.360 nan 0.000 0.406 162 M N 2.413 121.997 119.600 -0.027 0.000 2.185 162 M HA 0.137 4.405 4.480 -0.355 0.000 0.357 162 M C -0.480 175.796 176.300 -0.040 0.000 1.260 162 M CA -0.716 54.568 55.300 -0.027 0.000 1.124 162 M CB 0.392 32.982 32.600 -0.016 0.000 1.600 162 M HN 0.216 nan 8.290 nan 0.000 0.467 163 L N 5.349 126.555 121.223 -0.028 0.000 2.461 163 L HA 0.185 4.312 4.340 -0.355 0.000 0.272 163 L C -1.921 174.938 176.870 -0.018 0.000 1.197 163 L CA -0.922 53.909 54.840 -0.015 0.000 0.836 163 L CB -0.417 41.657 42.059 0.024 0.000 1.105 163 L HN 0.419 nan 8.230 nan 0.000 0.477 164 P HA 0.048 nan 4.420 nan 0.000 0.263 164 P C -2.009 175.285 177.300 -0.011 0.000 1.195 164 P CA -0.767 62.320 63.100 -0.022 0.000 0.762 164 P CB 0.274 31.958 31.700 -0.026 0.000 0.799 165 P HA -0.223 nan 4.420 nan 0.000 0.215 165 P C 0.855 178.152 177.300 -0.005 0.000 1.157 165 P CA 1.543 64.640 63.100 -0.006 0.000 0.874 165 P CB 0.020 31.716 31.700 -0.006 0.000 0.790 166 D N -1.168 119.229 120.400 -0.006 0.000 2.144 166 D HA -0.107 4.320 4.640 -0.355 0.000 0.199 166 D C 1.988 178.286 176.300 -0.003 0.000 0.984 166 D CA 0.914 54.911 54.000 -0.005 0.000 0.834 166 D CB -0.844 39.953 40.800 -0.005 0.000 0.955 166 D HN -0.003 nan 8.370 nan 0.000 0.465 167 V N 0.793 120.705 119.914 -0.003 0.000 2.307 167 V HA -0.189 3.718 4.120 -0.355 0.000 0.245 167 V C 2.397 178.489 176.094 -0.003 0.000 1.045 167 V CA 1.051 63.351 62.300 -0.001 0.000 1.024 167 V CB -0.419 31.406 31.823 0.003 0.000 0.651 167 V HN 0.144 nan 8.190 nan 0.000 0.449 168 L N 0.358 121.581 121.223 -0.001 0.000 2.093 168 L HA -0.131 3.996 4.340 -0.355 0.000 0.208 168 L C 2.061 178.930 176.870 -0.003 0.000 1.085 168 L CA 1.959 56.799 54.840 -0.001 0.000 0.755 168 L CB -0.942 41.120 42.059 0.006 0.000 0.904 168 L HN 0.302 nan 8.230 nan 0.000 0.435 169 D N -0.578 119.821 120.400 -0.003 0.000 2.117 169 D HA -0.222 4.205 4.640 -0.355 0.000 0.197 169 D C 2.255 178.552 176.300 -0.004 0.000 0.987 169 D CA 1.218 55.215 54.000 -0.004 0.000 0.829 169 D CB -0.135 40.662 40.800 -0.004 0.000 0.961 169 D HN 0.355 nan 8.370 nan 0.000 0.460 170 R N 0.640 121.138 120.500 -0.003 0.000 2.073 170 R HA -0.092 4.035 4.340 -0.355 0.000 0.234 170 R C 2.146 178.446 176.300 -0.001 0.000 1.134 170 R CA 1.479 57.578 56.100 -0.001 0.000 0.952 170 R CB -0.165 30.135 30.300 -0.000 0.000 0.850 170 R HN 0.101 nan 8.270 nan 0.000 0.433 171 A N 0.678 123.494 122.820 -0.007 0.000 1.933 171 A HA -0.213 3.895 4.320 -0.355 0.000 0.218 171 A C 2.077 179.660 177.584 -0.002 0.000 1.175 171 A CA 1.598 53.628 52.037 -0.011 0.000 0.628 171 A CB -0.480 18.505 19.000 -0.026 0.000 0.814 171 A HN 0.414 nan 8.150 nan 0.000 0.444 172 M N -0.231 119.367 119.600 -0.003 0.000 2.117 172 M HA -0.102 4.166 4.480 -0.355 0.000 0.262 172 M C 2.063 178.360 176.300 -0.005 0.000 1.065 172 M CA 1.603 56.901 55.300 -0.002 0.000 1.114 172 M CB -0.453 32.145 32.600 -0.003 0.000 1.361 172 M HN 0.394 nan 8.290 nan 0.000 0.408 173 R N -0.509 119.986 120.500 -0.008 0.000 2.096 173 R HA -0.127 4.000 4.340 -0.355 0.000 0.235 173 R C 2.044 178.331 176.300 -0.022 0.000 1.127 173 R CA 1.326 57.413 56.100 -0.021 0.000 0.968 173 R CB -0.376 29.911 30.300 -0.021 0.000 0.861 173 R HN 0.408 nan 8.270 nan 0.000 0.440 174 E N 0.253 120.463 120.200 0.017 0.000 2.051 174 E HA -0.144 3.994 4.350 -0.355 0.000 0.192 174 E C 2.133 178.781 176.600 0.081 0.000 0.991 174 E CA 1.663 58.111 56.400 0.081 0.000 0.799 174 E CB -0.276 29.485 29.700 0.102 0.000 0.748 174 E HN 0.315 nan 8.360 nan 0.000 0.449 175 V N -0.825 119.116 119.914 0.044 0.000 2.809 175 V HA -0.078 3.829 4.120 -0.355 0.000 0.256 175 V C 1.725 177.830 176.094 0.019 0.000 1.080 175 V CA 1.312 63.637 62.300 0.041 0.000 1.102 175 V CB -0.560 31.278 31.823 0.025 0.000 0.705 175 V HN 0.069 nan 8.190 nan 0.000 0.475 176 E N 1.579 121.774 120.200 -0.008 0.000 2.274 176 E HA -0.115 4.022 4.350 -0.355 0.000 0.194 176 E C 2.155 178.722 176.600 -0.055 0.000 0.996 176 E CA 1.277 57.661 56.400 -0.027 0.000 0.840 176 E CB -0.023 29.656 29.700 -0.034 0.000 0.772 176 E HN 0.851 nan 8.360 nan 0.000 0.491 177 R N -0.013 120.428 120.500 -0.099 0.000 2.437 177 R HA 0.376 4.503 4.340 -0.355 0.000 0.257 177 R C 0.550 176.789 176.300 -0.101 0.000 0.927 177 R CA 0.010 55.996 56.100 -0.190 0.000 1.078 177 R CB 0.420 30.459 30.300 -0.436 0.000 1.161 177 R HN -0.124 nan 8.270 nan 0.000 0.529 178 A N 2.370 125.230 122.820 0.067 0.000 2.401 178 A HA 0.139 4.246 4.320 -0.355 0.000 0.259 178 A C 0.147 177.804 177.584 0.122 0.000 1.103 178 A CA -0.321 51.847 52.037 0.218 0.000 0.789 178 A CB 0.386 19.512 19.000 0.210 0.000 1.035 178 A HN 0.477 nan 8.150 nan 0.000 0.491 179 D N 0.830 121.310 120.400 0.133 0.000 2.389 179 D HA 0.148 4.575 4.640 -0.355 0.000 0.206 179 D C -0.070 176.278 176.300 0.080 0.000 1.055 179 D CA 0.316 54.369 54.000 0.087 0.000 0.856 179 D CB 0.084 40.932 40.800 0.080 0.000 0.957 179 D HN 0.170 nan 8.370 nan 0.000 0.509 180 V N 0.965 120.929 119.914 0.084 0.000 2.851 180 V HA 0.414 4.321 4.120 -0.355 0.000 0.307 180 V C -1.106 175.026 176.094 0.064 0.000 1.129 180 V CA -1.003 61.339 62.300 0.070 0.000 0.932 180 V CB 2.812 34.665 31.823 0.050 0.000 1.024 180 V HN 0.155 nan 8.190 nan 0.000 0.426 181 I N 4.697 125.306 120.570 0.065 0.000 2.499 181 I HA 0.584 4.541 4.170 -0.355 0.000 0.288 181 I C -1.154 175.002 176.117 0.066 0.000 1.048 181 I CA -0.652 60.682 61.300 0.057 0.000 1.062 181 I CB 1.588 39.619 38.000 0.051 0.000 1.238 181 I HN 0.594 nan 8.210 nan 0.000 0.426 182 I N 7.902 128.516 120.570 0.074 0.000 2.315 182 I HA 0.278 4.235 4.170 -0.355 0.000 0.291 182 I C -0.613 175.565 176.117 0.101 0.000 1.006 182 I CA -0.679 60.684 61.300 0.104 0.000 1.265 182 I CB 1.503 39.602 38.000 0.166 0.000 1.387 182 I HN 0.241 nan 8.210 nan 0.000 0.475 183 V N 6.638 126.606 119.914 0.090 0.000 2.293 183 V HA 0.600 4.508 4.120 -0.355 0.000 0.275 183 V C 0.239 176.386 176.094 0.089 0.000 1.021 183 V CA -0.429 61.912 62.300 0.068 0.000 0.815 183 V CB 1.058 32.914 31.823 0.055 0.000 1.025 183 V HN 0.812 nan 8.190 nan 0.000 0.448 184 A N 3.179 126.061 122.820 0.104 0.000 2.355 184 A HA 0.782 4.889 4.320 -0.355 0.000 0.317 184 A C 0.951 178.588 177.584 0.088 0.000 1.094 184 A CA -0.035 52.079 52.037 0.128 0.000 0.764 184 A CB 1.336 20.496 19.000 0.267 0.000 1.230 184 A HN 1.923 nan 8.150 nan 0.000 0.448 185 G N 0.951 109.796 108.800 0.075 0.000 2.249 185 G HA2 -0.062 3.685 3.960 -0.355 0.000 0.273 185 G HA3 -0.062 3.685 3.960 -0.355 0.000 0.273 185 G C 0.299 175.239 174.900 0.066 0.000 1.036 185 G CA 0.984 46.120 45.100 0.060 0.000 0.824 185 G HN 1.713 nan 8.290 nan 0.000 0.504 186 T N -1.299 113.296 114.554 0.068 0.000 2.876 186 T HA 0.622 4.759 4.350 -0.355 0.000 0.289 186 T C 1.497 176.246 174.700 0.082 0.000 1.014 186 T CA 0.698 62.845 62.100 0.079 0.000 0.986 186 T CB 1.307 70.212 68.868 0.062 0.000 1.021 186 T HN 0.924 nan 8.240 nan 0.000 0.458 187 S N 3.000 118.760 115.700 0.101 0.000 2.561 187 S HA 0.284 4.542 4.470 -0.355 0.000 0.225 187 S C 1.559 176.212 174.600 0.087 0.000 0.977 187 S CA 0.460 58.719 58.200 0.098 0.000 0.926 187 S CB -0.602 62.671 63.200 0.122 0.000 0.769 187 S HN 1.960 nan 8.310 nan 0.000 0.533 188 A N -0.058 122.812 122.820 0.083 0.000 2.791 188 A HA -0.140 3.967 4.320 -0.355 0.000 0.292 188 A C 1.148 178.778 177.584 0.076 0.000 1.487 188 A CA 0.979 53.059 52.037 0.071 0.000 0.760 188 A CB -2.525 16.510 19.000 0.059 0.000 1.031 188 A HN 1.549 nan 8.150 nan 0.000 0.503 189 V N -4.709 115.261 119.914 0.093 0.000 3.359 189 V HA 0.392 4.299 4.120 -0.355 0.000 0.245 189 V C 1.021 177.177 176.094 0.104 0.000 1.247 189 V CA 0.601 62.958 62.300 0.095 0.000 1.145 189 V CB 0.125 32.013 31.823 0.109 0.000 0.906 189 V HN 0.667 nan 8.190 nan 0.000 0.464 190 V N 3.684 123.668 119.914 0.118 0.000 2.508 190 V HA 0.344 4.251 4.120 -0.355 0.000 0.281 190 V C 0.039 176.189 176.094 0.092 0.000 1.041 190 V CA 0.080 62.447 62.300 0.113 0.000 1.016 190 V CB 0.827 32.717 31.823 0.111 0.000 0.984 190 V HN 0.502 nan 8.190 nan 0.000 0.478 191 Q N 6.526 126.370 119.800 0.073 0.000 2.205 191 Q HA 0.399 4.526 4.340 -0.355 0.000 0.249 191 Q C -1.488 174.544 176.000 0.052 0.000 0.948 191 Q CA -1.752 54.087 55.803 0.060 0.000 0.895 191 Q CB 1.271 30.038 28.738 0.049 0.000 1.249 191 Q HN 0.513 nan 8.270 nan 0.000 0.458 192 P HA 0.095 nan 4.420 nan 0.000 0.249 192 P C 0.610 177.942 177.300 0.052 0.000 1.229 192 P CA 0.427 63.556 63.100 0.049 0.000 0.788 192 P CB 0.355 32.076 31.700 0.035 0.000 1.072 193 A N 1.665 124.532 122.820 0.079 0.000 1.917 193 A HA -0.124 3.983 4.320 -0.355 0.000 0.219 193 A C 2.428 180.031 177.584 0.032 0.000 1.182 193 A CA 2.077 54.139 52.037 0.042 0.000 0.633 193 A CB -1.408 17.613 19.000 0.035 0.000 0.819 193 A HN 0.268 nan 8.150 nan 0.000 0.448 194 A N -0.932 121.917 122.820 0.050 0.000 2.125 194 A HA -0.007 4.100 4.320 -0.355 0.000 0.219 194 A C 2.250 179.855 177.584 0.035 0.000 1.156 194 A CA 1.821 53.885 52.037 0.045 0.000 0.671 194 A CB -0.569 18.464 19.000 0.056 0.000 0.794 194 A HN 0.441 nan 8.150 nan 0.000 0.459 195 S N -0.448 115.271 115.700 0.032 0.000 2.496 195 S HA 0.098 4.355 4.470 -0.355 0.000 0.224 195 S C 1.617 176.229 174.600 0.020 0.000 0.996 195 S CA 0.430 58.645 58.200 0.026 0.000 0.927 195 S CB -0.288 62.926 63.200 0.024 0.000 0.774 195 S HN 0.558 nan 8.310 nan 0.000 0.524 196 L N 1.435 122.668 121.223 0.016 0.000 2.042 196 L HA -0.089 4.038 4.340 -0.355 0.000 0.210 196 L C -0.861 176.019 176.870 0.016 0.000 1.076 196 L CA 1.374 56.221 54.840 0.011 0.000 0.749 196 L CB -1.778 40.281 42.059 0.000 0.000 0.893 196 L HN 0.186 nan 8.230 nan 0.000 0.432 197 P HA -0.141 nan 4.420 nan 0.000 0.220 197 P C 1.864 179.181 177.300 0.027 0.000 1.148 197 P CA 1.145 64.260 63.100 0.027 0.000 0.803 197 P CB 0.061 31.780 31.700 0.031 0.000 0.782 198 L N -1.314 119.924 121.223 0.024 0.000 2.083 198 L HA -0.155 3.972 4.340 -0.355 0.000 0.209 198 L C 2.192 179.074 176.870 0.019 0.000 1.083 198 L CA 1.144 55.997 54.840 0.022 0.000 0.752 198 L CB -0.967 41.104 42.059 0.020 0.000 0.899 198 L HN -0.020 nan 8.230 nan 0.000 0.433 199 I N -0.215 120.365 120.570 0.018 0.000 2.163 199 I HA -0.238 3.720 4.170 -0.355 0.000 0.243 199 I C 2.643 178.771 176.117 0.018 0.000 1.085 199 I CA 1.367 62.676 61.300 0.015 0.000 1.347 199 I CB -1.023 36.984 38.000 0.012 0.000 1.044 199 I HN 0.070 nan 8.210 nan 0.000 0.408 200 V N 1.202 121.131 119.914 0.025 0.000 2.332 200 V HA -0.285 3.622 4.120 -0.355 0.000 0.248 200 V C 2.607 178.719 176.094 0.030 0.000 1.055 200 V CA 2.039 64.358 62.300 0.032 0.000 1.038 200 V CB -0.792 31.056 31.823 0.043 0.000 0.651 200 V HN 0.324 nan 8.190 nan 0.000 0.450 201 K N 0.523 120.940 120.400 0.028 0.000 2.057 201 K HA -0.161 3.946 4.320 -0.355 0.000 0.206 201 K C 2.155 178.766 176.600 0.018 0.000 1.050 201 K CA 1.557 57.859 56.287 0.025 0.000 0.935 201 K CB -0.438 32.076 32.500 0.023 0.000 0.715 201 K HN 0.574 nan 8.250 nan 0.000 0.439 202 Q N -0.151 119.658 119.800 0.015 0.000 2.124 202 Q HA -0.081 4.046 4.340 -0.355 0.000 0.202 202 Q C 1.835 177.840 176.000 0.010 0.000 0.977 202 Q CA 1.456 57.266 55.803 0.011 0.000 0.850 202 Q CB -0.106 28.638 28.738 0.010 0.000 0.901 202 Q HN 0.251 nan 8.270 nan 0.000 0.429 203 R N -0.675 119.831 120.500 0.011 0.000 2.313 203 R HA 0.060 4.187 4.340 -0.355 0.000 0.199 203 R C 0.873 177.180 176.300 0.011 0.000 0.958 203 R CA 0.584 56.688 56.100 0.008 0.000 1.047 203 R CB 0.441 30.744 30.300 0.005 0.000 0.955 203 R HN 0.396 nan 8.270 nan 0.000 0.481 204 G N -0.303 108.506 108.800 0.016 0.000 2.168 204 G HA2 -0.190 3.557 3.960 -0.355 0.000 0.197 204 G HA3 -0.190 3.557 3.960 -0.355 0.000 0.197 204 G C 0.332 175.249 174.900 0.028 0.000 0.997 204 G CA -0.428 44.683 45.100 0.019 0.000 0.658 204 G HN 0.522 nan 8.290 nan 0.000 0.513 205 G N -0.345 108.475 108.800 0.034 0.000 2.543 205 G HA2 0.833 4.580 3.960 -0.355 0.000 0.290 205 G HA3 0.833 4.580 3.960 -0.355 0.000 0.290 205 G C 0.171 175.104 174.900 0.055 0.000 1.310 205 G CA 0.323 45.451 45.100 0.047 0.000 1.025 205 G HN 1.493 nan 8.290 nan 0.000 0.502 206 A N -0.945 121.919 122.820 0.074 0.000 2.340 206 A HA 0.761 4.868 4.320 -0.355 0.000 0.331 206 A C -0.591 177.056 177.584 0.104 0.000 1.140 206 A CA -0.636 51.460 52.037 0.098 0.000 0.801 206 A CB 1.002 20.093 19.000 0.151 0.000 1.234 206 A HN 0.541 nan 8.150 nan 0.000 0.469 207 I N 1.738 122.377 120.570 0.114 0.000 2.433 207 I HA 0.377 4.334 4.170 -0.355 0.000 0.292 207 I C -0.912 175.303 176.117 0.163 0.000 1.001 207 I CA -0.242 61.123 61.300 0.108 0.000 1.119 207 I CB 1.727 39.772 38.000 0.075 0.000 1.289 207 I HN 0.473 nan 8.210 nan 0.000 0.438 208 I N 5.969 126.623 120.570 0.140 0.000 2.390 208 I HA 0.258 4.215 4.170 -0.355 0.000 0.283 208 I C -0.058 176.124 176.117 0.109 0.000 1.016 208 I CA -0.353 61.038 61.300 0.151 0.000 1.151 208 I CB 1.371 39.413 38.000 0.069 0.000 1.293 208 I HN 0.599 nan 8.210 nan 0.000 0.458 209 E N 7.436 127.703 120.200 0.111 0.000 2.249 209 E HA 0.539 4.676 4.350 -0.355 0.000 0.280 209 E C -1.112 175.534 176.600 0.077 0.000 1.016 209 E CA -0.554 55.898 56.400 0.086 0.000 0.830 209 E CB 1.369 31.114 29.700 0.075 0.000 1.081 209 E HN 0.516 nan 8.360 nan 0.000 0.395 210 I N 4.832 125.445 120.570 0.071 0.000 2.439 210 I HA 0.367 4.325 4.170 -0.355 0.000 0.283 210 I C -0.523 175.627 176.117 0.055 0.000 1.023 210 I CA -0.647 60.687 61.300 0.056 0.000 1.100 210 I CB 1.325 39.357 38.000 0.053 0.000 1.238 210 I HN 0.417 nan 8.210 nan 0.000 0.445 211 N N 8.110 126.836 118.700 0.044 0.000 2.647 211 N HA 0.235 4.762 4.740 -0.355 0.000 0.259 211 N C -2.538 172.993 175.510 0.034 0.000 1.098 211 N CA -1.035 52.040 53.050 0.041 0.000 0.984 211 N CB 3.209 41.725 38.487 0.049 0.000 1.683 211 N HN 0.098 nan 8.380 nan 0.000 0.501 212 P HA 0.043 nan 4.420 nan 0.000 0.226 212 P C -0.524 176.793 177.300 0.027 0.000 1.153 212 P CA 0.997 64.112 63.100 0.024 0.000 0.777 212 P CB 0.537 32.248 31.700 0.018 0.000 0.794 213 D N -0.182 120.237 120.400 0.033 0.000 2.340 213 D HA 0.278 4.705 4.640 -0.355 0.000 0.243 213 D C 0.167 176.490 176.300 0.038 0.000 0.988 213 D CA -0.591 53.430 54.000 0.035 0.000 0.959 213 D CB 1.455 42.280 40.800 0.040 0.000 1.226 213 D HN -0.021 nan 8.370 nan 0.000 0.509 214 E N -0.212 120.010 120.200 0.036 0.000 2.319 214 E HA 0.480 4.618 4.350 -0.355 0.000 0.268 214 E C 0.012 176.637 176.600 0.041 0.000 1.050 214 E CA -0.418 56.004 56.400 0.036 0.000 0.878 214 E CB 1.309 31.027 29.700 0.030 0.000 1.066 214 E HN 0.487 nan 8.360 nan 0.000 0.406 215 T N -1.792 112.787 114.554 0.042 0.000 2.804 215 T HA 0.317 4.455 4.350 -0.355 0.000 0.290 215 T C -2.354 172.371 174.700 0.042 0.000 1.099 215 T CA -1.793 60.335 62.100 0.046 0.000 1.011 215 T CB 1.275 70.175 68.868 0.053 0.000 1.291 215 T HN 0.034 nan 8.240 nan 0.000 0.523 216 P HA 0.076 nan 4.420 nan 0.000 0.225 216 P C 1.284 178.605 177.300 0.035 0.000 1.148 216 P CA 0.236 63.358 63.100 0.038 0.000 0.779 216 P CB 0.027 31.752 31.700 0.042 0.000 0.780 217 L N -1.494 119.752 121.223 0.038 0.000 2.375 217 L HA 0.034 4.162 4.340 -0.355 0.000 0.215 217 L C 1.863 178.753 176.870 0.033 0.000 1.108 217 L CA 1.618 56.479 54.840 0.036 0.000 0.830 217 L CB -1.342 40.742 42.059 0.041 0.000 0.959 217 L HN -0.128 nan 8.230 nan 0.000 0.457 218 T N 0.938 115.511 114.554 0.033 0.000 2.653 218 T HA -0.157 3.980 4.350 -0.355 0.000 0.268 218 T C -0.398 174.313 174.700 0.019 0.000 1.035 218 T CA 2.142 64.260 62.100 0.029 0.000 1.154 218 T CB -1.216 67.670 68.868 0.029 0.000 0.862 218 T HN 0.308 nan 8.240 nan 0.000 0.441 219 P HA -0.013 nan 4.420 nan 0.000 0.218 219 P C 1.350 178.652 177.300 0.002 0.000 1.146 219 P CA 0.899 64.004 63.100 0.008 0.000 0.813 219 P CB -0.308 31.398 31.700 0.010 0.000 0.778 220 I N -6.167 114.407 120.570 0.008 0.000 3.976 220 I HA 0.427 4.384 4.170 -0.355 0.000 0.337 220 I C 0.419 176.539 176.117 0.005 0.000 1.359 220 I CA -0.646 60.657 61.300 0.004 0.000 1.098 220 I CB 0.002 38.008 38.000 0.011 0.000 1.027 220 I HN -0.285 nan 8.210 nan 0.000 0.394 221 A N 1.356 124.182 122.820 0.011 0.000 2.347 221 A HA 0.219 4.326 4.320 -0.355 0.000 0.287 221 A C 0.449 178.022 177.584 -0.019 0.000 1.199 221 A CA -0.161 51.890 52.037 0.024 0.000 0.851 221 A CB -0.036 18.992 19.000 0.046 0.000 1.118 221 A HN 0.414 nan 8.150 nan 0.000 0.525 222 D N 0.615 120.996 120.400 -0.031 0.000 2.133 222 D HA -0.097 4.330 4.640 -0.355 0.000 0.195 222 D C -0.433 175.600 176.300 -0.444 0.000 0.997 222 D CA 2.219 56.090 54.000 -0.214 0.000 0.840 222 D CB -0.127 40.597 40.800 -0.127 0.000 0.947 222 D HN 0.679 nan 8.370 nan 0.000 0.452 223 Y N -1.231 119.080 120.300 0.017 0.000 2.442 223 Y HA 0.507 4.844 4.550 -0.355 0.000 0.344 223 Y C -0.492 175.419 175.900 0.018 0.000 0.976 223 Y CA -1.102 57.008 58.100 0.016 0.000 1.040 223 Y CB 2.384 40.854 38.460 0.016 0.000 1.228 223 Y HN -0.362 nan 8.280 nan 0.000 0.451 224 S N 4.252 120.041 115.700 0.148 0.000 2.745 224 S HA 0.548 4.806 4.470 -0.355 0.000 0.283 224 S C -1.381 173.270 174.600 0.085 0.000 1.170 224 S CA -0.569 57.689 58.200 0.097 0.000 1.119 224 S CB -0.066 63.169 63.200 0.059 0.000 1.035 224 S HN 0.617 nan 8.310 nan 0.000 0.483 225 L N 5.204 126.473 121.223 0.078 0.000 2.278 225 L HA 0.530 4.657 4.340 -0.355 0.000 0.287 225 L C 0.704 177.597 176.870 0.038 0.000 1.072 225 L CA -0.670 54.202 54.840 0.053 0.000 0.819 225 L CB 0.489 42.569 42.059 0.036 0.000 1.176 225 L HN 0.350 nan 8.230 nan 0.000 0.435 226 R N 3.715 124.235 120.500 0.033 0.000 2.608 226 R HA 0.509 4.636 4.340 -0.355 0.000 0.277 226 R C 0.135 176.445 176.300 0.017 0.000 1.341 226 R CA -0.206 55.910 56.100 0.026 0.000 1.199 226 R CB 0.555 30.870 30.300 0.025 0.000 1.156 226 R HN 0.879 nan 8.270 nan 0.000 0.558 227 G N 0.987 109.795 108.800 0.013 0.000 2.506 227 G HA2 0.180 3.928 3.960 -0.355 0.000 0.292 227 G HA3 0.180 3.928 3.960 -0.355 0.000 0.292 227 G C -1.228 173.672 174.900 -0.000 0.000 1.425 227 G CA -0.918 44.184 45.100 0.003 0.000 0.788 227 G HN 0.198 nan 8.290 nan 0.000 0.490 228 K N 0.212 120.607 120.400 -0.009 0.000 2.295 228 K HA 0.444 4.551 4.320 -0.355 0.000 0.270 228 K C 1.411 177.996 176.600 -0.025 0.000 1.011 228 K CA 0.269 56.548 56.287 -0.014 0.000 0.953 228 K CB 1.721 34.209 32.500 -0.020 0.000 0.956 228 K HN 0.543 nan 8.250 nan 0.000 0.477 229 A N 3.091 125.899 122.820 -0.021 0.000 1.933 229 A HA -0.127 3.980 4.320 -0.355 0.000 0.218 229 A C 2.127 179.668 177.584 -0.072 0.000 1.175 229 A CA 2.042 54.063 52.037 -0.028 0.000 0.628 229 A CB -1.009 18.001 19.000 0.017 0.000 0.814 229 A HN 0.964 nan 8.150 nan 0.000 0.444 230 G N -0.244 108.514 108.800 -0.070 0.000 2.459 230 G HA2 -0.246 3.501 3.960 -0.355 0.000 0.217 230 G HA3 -0.246 3.501 3.960 -0.355 0.000 0.217 230 G C 1.440 176.289 174.900 -0.086 0.000 1.183 230 G CA 1.073 46.125 45.100 -0.080 0.000 0.776 230 G HN 0.666 nan 8.290 nan 0.000 0.552 231 E N -0.111 120.047 120.200 -0.070 0.000 2.028 231 E HA -0.071 4.066 4.350 -0.355 0.000 0.191 231 E C 2.791 179.334 176.600 -0.095 0.000 0.988 231 E CA 1.054 57.411 56.400 -0.072 0.000 0.799 231 E CB -0.222 29.448 29.700 -0.050 0.000 0.755 231 E HN 0.285 nan 8.360 nan 0.000 0.447 232 V N 1.412 121.274 119.914 -0.088 0.000 2.295 232 V HA -0.270 3.637 4.120 -0.355 0.000 0.246 232 V C 2.344 178.346 176.094 -0.154 0.000 1.049 232 V CA 1.470 63.710 62.300 -0.101 0.000 1.024 232 V CB -0.364 31.418 31.823 -0.068 0.000 0.648 232 V HN 0.325 nan 8.190 nan 0.000 0.447 233 M N -0.248 119.240 119.600 -0.187 0.000 2.175 233 M HA -0.146 4.121 4.480 -0.355 0.000 0.264 233 M C 2.020 178.167 176.300 -0.254 0.000 1.063 233 M CA 1.811 56.940 55.300 -0.285 0.000 1.119 233 M CB -1.311 31.026 32.600 -0.439 0.000 1.377 233 M HN 0.477 nan 8.290 nan 0.000 0.415 234 D N 0.234 120.515 120.400 -0.198 0.000 2.097 234 D HA -0.211 4.216 4.640 -0.355 0.000 0.195 234 D C 1.979 178.153 176.300 -0.209 0.000 0.989 234 D CA 1.581 55.478 54.000 -0.171 0.000 0.827 234 D CB 0.107 40.832 40.800 -0.125 0.000 0.966 234 D HN 0.480 nan 8.370 nan 0.000 0.456 235 E N -0.805 119.251 120.200 -0.241 0.000 2.072 235 E HA -0.171 3.967 4.350 -0.355 0.000 0.191 235 E C 2.082 178.377 176.600 -0.509 0.000 0.985 235 E CA 0.542 56.706 56.400 -0.394 0.000 0.801 235 E CB -0.154 29.348 29.700 -0.330 0.000 0.750 235 E HN 0.266 nan 8.360 nan 0.000 0.452 236 L N 0.509 121.548 121.223 -0.306 0.000 2.017 236 L HA -0.144 3.983 4.340 -0.355 0.000 0.208 236 L C 2.288 179.054 176.870 -0.173 0.000 1.073 236 L CA 1.436 56.148 54.840 -0.214 0.000 0.745 236 L CB -0.513 41.440 42.059 -0.178 0.000 0.894 236 L HN 0.081 nan 8.230 nan 0.000 0.432 237 V N -0.404 119.397 119.914 -0.189 0.000 2.515 237 V HA -0.223 3.685 4.120 -0.355 0.000 0.250 237 V C 2.681 178.716 176.094 -0.098 0.000 1.058 237 V CA 1.668 63.885 62.300 -0.139 0.000 1.064 237 V CB -0.681 31.049 31.823 -0.154 0.000 0.675 237 V HN 0.429 nan 8.190 nan 0.000 0.461 238 R N -0.768 119.652 120.500 -0.133 0.000 2.075 238 R HA -0.116 4.011 4.340 -0.355 0.000 0.232 238 R C 2.242 178.560 176.300 0.030 0.000 1.126 238 R CA 1.679 57.733 56.100 -0.075 0.000 0.963 238 R CB -0.388 29.844 30.300 -0.114 0.000 0.858 238 R HN 0.663 nan 8.270 nan 0.000 0.435 239 H N -0.689 118.348 119.070 -0.055 0.000 2.389 239 H HA -0.055 4.289 4.556 -0.353 0.000 0.299 239 H C 2.138 177.436 175.328 -0.050 0.000 1.081 239 H CA 0.983 57.001 56.048 -0.050 0.000 1.345 239 H CB 0.278 30.007 29.762 -0.054 0.000 1.393 239 H HN -0.029 nan 8.280 nan 0.000 0.520 240 V N 0.828 120.781 119.914 0.064 0.000 2.358 240 V HA -0.234 3.673 4.120 -0.355 0.000 0.246 240 V C 2.444 178.539 176.094 0.001 0.000 1.047 240 V CA 1.734 64.040 62.300 0.009 0.000 1.035 240 V CB -0.410 31.397 31.823 -0.028 0.000 0.658 240 V HN 0.335 nan 8.190 nan 0.000 0.452 241 R N 0.389 120.888 120.500 -0.002 0.000 2.081 241 R HA -0.231 3.897 4.340 -0.355 0.000 0.235 241 R C 2.341 178.643 176.300 0.004 0.000 1.131 241 R CA 1.935 58.032 56.100 -0.005 0.000 0.960 241 R CB -0.182 30.111 30.300 -0.012 0.000 0.856 241 R HN 0.383 nan 8.270 nan 0.000 0.436 242 K N 0.556 120.967 120.400 0.018 0.000 2.026 242 K HA -0.052 4.055 4.320 -0.355 0.000 0.208 242 K C 1.797 178.398 176.600 0.001 0.000 1.048 242 K CA 1.847 58.143 56.287 0.014 0.000 0.929 242 K CB -0.505 32.013 32.500 0.030 0.000 0.713 242 K HN 0.243 nan 8.250 nan 0.000 0.439 243 A N 0.804 123.624 122.820 -0.000 0.000 1.908 243 A HA -0.142 3.966 4.320 -0.355 0.000 0.218 243 A C 2.269 179.847 177.584 -0.009 0.000 1.181 243 A CA 1.886 53.917 52.037 -0.011 0.000 0.627 243 A CB -0.824 18.169 19.000 -0.013 0.000 0.818 243 A HN 0.348 nan 8.150 nan 0.000 0.445 244 L N 0.362 121.580 121.223 -0.007 0.000 2.093 244 L HA -0.164 3.963 4.340 -0.355 0.000 0.208 244 L C 2.935 179.801 176.870 -0.007 0.000 1.085 244 L CA 1.517 56.352 54.840 -0.008 0.000 0.755 244 L CB -0.507 41.546 42.059 -0.010 0.000 0.904 244 L HN 0.617 nan 8.230 nan 0.000 0.435 245 S N -0.196 115.501 115.700 -0.006 0.000 2.447 245 S HA -0.087 4.170 4.470 -0.355 0.000 0.233 245 S C 1.806 176.403 174.600 -0.006 0.000 1.006 245 S CA 0.676 58.873 58.200 -0.005 0.000 0.957 245 S CB -0.447 62.750 63.200 -0.004 0.000 0.773 245 S HN 0.410 nan 8.310 nan 0.000 0.507 246 L N 0.347 121.566 121.223 -0.007 0.000 2.492 246 L HA 0.191 4.318 4.340 -0.355 0.000 0.223 246 L C 0.713 177.579 176.870 -0.007 0.000 1.132 246 L CA 0.300 55.135 54.840 -0.008 0.000 0.850 246 L CB -0.213 41.839 42.059 -0.012 0.000 0.966 246 L HN 0.158 nan 8.230 nan 0.000 0.454 247 K N 1.798 122.194 120.400 -0.007 0.000 2.416 247 K HA 0.084 4.191 4.320 -0.355 0.000 0.283 247 K C -0.176 176.422 176.600 -0.004 0.000 1.037 247 K CA -0.283 56.001 56.287 -0.005 0.000 0.995 247 K CB 0.928 33.425 32.500 -0.005 0.000 0.938 247 K HN -0.037 nan 8.250 nan 0.000 0.475 248 L N 4.641 125.862 121.223 -0.004 0.000 2.433 248 L HA 0.097 4.224 4.340 -0.355 0.000 0.275 248 L C -0.152 176.717 176.870 -0.002 0.000 1.128 248 L CA 1.074 55.912 54.840 -0.003 0.000 0.875 248 L CB -0.612 41.445 42.059 -0.003 0.000 1.171 248 L HN 0.839 nan 8.230 nan 0.000 0.463 249 N N 0.000 118.699 118.700 -0.002 0.000 1.763 249 N HA 0.000 4.527 4.740 -0.355 0.000 0.220 249 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 249 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667