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 2drh_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAQELGIKI GVFKPGKRNK ITDVKGVKVG HVTLIKGKGK LIPGKGPVRT DATA SEQUENCE GVTAILPHEG NIYKEKVLAG AFVMNGYSKP VGLIQLWELG TIETPIILTN DATA SEQUENCE TLSIGTAVEG LLDYILEENE DIGVTTGSVN PLVLECNDSY LNDIRGRHVK DATA SEQUENCE REHVVEAIKR ADEDFEEGAV GAGTGMSAFE FKGGIGSASR IVEIEGKKYT DATA SEQUENCE VGALVLSNFG RREDLTIAGV PVGLELKNWP GRGXXXXXSI IMIIATDAPL DATA SEQUENCE TGRQLNRVAK RAIVGLARTG GYAYNGSGDI AVAFSTANRI KHYEKEVIEI DATA SEQUENCE KALPDSVISP LFKATAEAVE EAIINSLLEA RTMDGRDNHV RYALPKEELL DATA SEQUENCE RIMRRYGR 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 K N 0.251 120.633 120.400 -0.030 0.000 2.127 2 K HA 0.647 4.967 4.320 0.000 0.000 0.240 2 K C 0.798 177.384 176.600 -0.025 0.000 1.024 2 K CA 0.166 56.438 56.287 -0.025 0.000 0.918 2 K CB 0.622 33.109 32.500 -0.022 0.000 1.108 2 K HN 0.798 nan 8.250 nan 0.000 0.485 3 A N 0.737 123.546 122.820 -0.020 0.000 1.845 3 A HA -0.223 4.097 4.320 0.000 0.000 0.215 3 A C 2.237 179.810 177.584 -0.018 0.000 1.195 3 A CA 1.857 53.880 52.037 -0.023 0.000 0.616 3 A CB -0.625 18.364 19.000 -0.018 0.000 0.832 3 A HN 0.735 nan 8.150 nan 0.000 0.443 4 Q N 0.182 119.977 119.800 -0.009 0.000 2.118 4 Q HA -0.273 4.067 4.340 0.000 0.000 0.211 4 Q C 1.965 177.959 176.000 -0.010 0.000 0.998 4 Q CA 2.711 58.510 55.803 -0.005 0.000 0.872 4 Q CB -0.355 28.384 28.738 0.002 0.000 0.925 4 Q HN 0.901 nan 8.270 nan 0.000 0.414 5 E N -0.837 119.354 120.200 -0.014 0.000 2.274 5 E HA -0.140 4.210 4.350 0.000 0.000 0.194 5 E C 1.781 178.370 176.600 -0.018 0.000 0.996 5 E CA 0.653 57.044 56.400 -0.015 0.000 0.840 5 E CB -0.325 29.364 29.700 -0.017 0.000 0.772 5 E HN 0.389 nan 8.360 nan 0.000 0.491 6 L N 0.269 121.478 121.223 -0.023 0.000 2.478 6 L HA 0.060 4.400 4.340 0.000 0.000 0.223 6 L C 1.379 178.235 176.870 -0.024 0.000 1.140 6 L CA 0.925 55.749 54.840 -0.027 0.000 0.842 6 L CB -0.041 41.996 42.059 -0.036 0.000 0.953 6 L HN 0.572 nan 8.230 nan 0.000 0.452 7 G N 0.063 108.851 108.800 -0.020 0.000 2.179 7 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 7 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 7 G C 0.287 175.176 174.900 -0.019 0.000 0.990 7 G CA -0.276 44.813 45.100 -0.017 0.000 0.646 7 G HN 0.228 nan 8.290 nan 0.000 0.517 8 I N 1.466 122.021 120.570 -0.024 0.000 2.436 8 I HA 0.302 4.472 4.170 0.000 0.000 0.289 8 I C 0.491 176.596 176.117 -0.019 0.000 1.083 8 I CA -0.260 61.024 61.300 -0.027 0.000 1.372 8 I CB 1.117 39.094 38.000 -0.038 0.000 1.408 8 I HN 0.029 nan 8.210 nan 0.000 0.516 9 K N 8.382 128.772 120.400 -0.017 0.000 2.281 9 K HA 0.518 4.838 4.320 0.000 0.000 0.272 9 K C -1.018 175.574 176.600 -0.013 0.000 1.048 9 K CA -0.116 56.163 56.287 -0.013 0.000 0.898 9 K CB 0.497 32.989 32.500 -0.014 0.000 1.128 9 K HN 0.498 nan 8.250 nan 0.000 0.460 10 I N 4.663 125.231 120.570 -0.004 0.000 2.362 10 I HA 0.515 4.685 4.170 0.000 0.000 0.289 10 I C 0.546 176.669 176.117 0.011 0.000 0.994 10 I CA -0.227 61.074 61.300 0.001 0.000 1.158 10 I CB 1.379 39.385 38.000 0.009 0.000 1.315 10 I HN 0.918 nan 8.210 nan 0.000 0.451 11 G N 4.327 113.125 108.800 -0.002 0.000 2.725 11 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 11 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 11 G C 0.142 175.003 174.900 -0.064 0.000 1.357 11 G CA -0.236 44.858 45.100 -0.010 0.000 0.866 11 G HN 0.941 nan 8.290 nan 0.000 0.548 12 V N -3.697 116.118 119.914 -0.165 0.000 3.432 12 V HA 0.631 4.751 4.120 0.000 0.000 0.298 12 V C 0.645 176.559 176.094 -0.300 0.000 1.464 12 V CA 0.293 62.434 62.300 -0.264 0.000 1.046 12 V CB -0.144 31.449 31.823 -0.383 0.000 0.887 12 V HN 0.779 nan 8.190 nan 0.000 0.441 13 F N 3.025 122.981 119.950 0.009 0.000 2.385 13 F HA 0.602 5.129 4.527 0.000 0.000 0.336 13 F C 0.821 176.627 175.800 0.010 0.000 1.100 13 F CA -1.444 56.562 58.000 0.011 0.000 1.116 13 F CB 1.303 40.313 39.000 0.017 0.000 1.166 13 F HN 0.099 nan 8.300 nan 0.000 0.511 14 K N 4.212 124.743 120.400 0.218 0.000 2.295 14 K HA 0.386 4.706 4.320 0.000 0.000 0.270 14 K C -2.890 173.771 176.600 0.102 0.000 1.011 14 K CA -1.431 54.926 56.287 0.117 0.000 0.953 14 K CB 0.688 33.239 32.500 0.084 0.000 0.956 14 K HN 0.248 nan 8.250 nan 0.000 0.477 15 P HA 0.109 nan 4.420 nan 0.000 0.279 15 P C -0.054 177.268 177.300 0.037 0.000 1.252 15 P CA -0.340 62.791 63.100 0.052 0.000 0.811 15 P CB 1.021 32.745 31.700 0.040 0.000 1.035 16 G N 1.189 110.008 108.800 0.031 0.000 2.684 16 G HA2 0.026 3.986 3.960 0.000 0.000 0.255 16 G HA3 0.026 3.986 3.960 0.000 0.000 0.255 16 G C 0.919 175.830 174.900 0.018 0.000 1.219 16 G CA -0.440 44.674 45.100 0.024 0.000 0.901 16 G HN 0.424 nan 8.290 nan 0.000 0.548 17 K N -0.372 120.036 120.400 0.015 0.000 2.063 17 K HA -0.128 4.192 4.320 0.000 0.000 0.208 17 K C 2.487 179.087 176.600 0.001 0.000 1.048 17 K CA 1.407 57.699 56.287 0.008 0.000 0.928 17 K CB -0.027 32.477 32.500 0.008 0.000 0.713 17 K HN 0.349 nan 8.250 nan 0.000 0.442 18 R N 0.090 120.591 120.500 0.002 0.000 2.265 18 R HA 0.045 4.385 4.340 0.000 0.000 0.194 18 R C 0.305 176.590 176.300 -0.026 0.000 0.931 18 R CA 0.123 56.212 56.100 -0.019 0.000 1.032 18 R CB -0.039 30.249 30.300 -0.019 0.000 0.980 18 R HN 0.156 nan 8.270 nan 0.000 0.497 19 N N 1.432 120.133 118.700 0.002 0.000 2.738 19 N HA -0.187 4.553 4.740 0.000 0.000 0.249 19 N C -1.487 174.033 175.510 0.017 0.000 1.047 19 N CA 1.002 54.059 53.050 0.011 0.000 0.707 19 N CB -0.714 37.774 38.487 0.002 0.000 0.937 19 N HN 0.273 nan 8.380 nan 0.000 0.545 20 K N -0.228 120.200 120.400 0.047 0.000 2.509 20 K HA 0.387 4.707 4.320 0.000 0.000 0.266 20 K C 1.154 177.871 176.600 0.195 0.000 0.987 20 K CA -0.708 55.655 56.287 0.127 0.000 0.868 20 K CB 1.113 33.625 32.500 0.021 0.000 1.421 20 K HN 0.018 nan 8.250 nan 0.000 0.444 21 I N 1.277 122.016 120.570 0.282 0.000 2.315 21 I HA -0.263 3.907 4.170 0.000 0.000 0.251 21 I C 1.637 177.842 176.117 0.147 0.000 1.125 21 I CA 1.923 63.317 61.300 0.157 0.000 1.392 21 I CB 0.111 38.171 38.000 0.099 0.000 1.065 21 I HN 0.816 nan 8.210 nan 0.000 0.424 22 T N -2.914 111.790 114.554 0.249 0.000 3.228 22 T HA -0.084 4.266 4.350 0.000 0.000 0.261 22 T C 1.235 176.013 174.700 0.129 0.000 1.171 22 T CA 0.592 62.809 62.100 0.196 0.000 1.056 22 T CB -0.512 68.524 68.868 0.280 0.000 0.938 22 T HN 0.319 nan 8.240 nan 0.000 0.539 23 D N 1.044 121.505 120.400 0.103 0.000 2.347 23 D HA 0.055 4.695 4.640 0.000 0.000 0.215 23 D C 0.281 176.615 176.300 0.056 0.000 0.976 23 D CA 0.244 54.283 54.000 0.066 0.000 0.884 23 D CB 0.150 40.980 40.800 0.051 0.000 0.915 23 D HN 0.314 nan 8.370 nan 0.000 0.526 24 V N 2.668 122.618 119.914 0.060 0.000 2.356 24 V HA 0.029 4.149 4.120 0.000 0.000 0.258 24 V C 0.530 176.672 176.094 0.081 0.000 1.065 24 V CA -0.576 61.757 62.300 0.054 0.000 0.935 24 V CB 0.404 32.241 31.823 0.023 0.000 1.061 24 V HN -0.069 nan 8.190 nan 0.000 0.484 25 K N 3.767 124.211 120.400 0.073 0.000 2.530 25 K HA 0.250 4.570 4.320 0.000 0.000 0.280 25 K C 1.369 178.028 176.600 0.099 0.000 1.004 25 K CA 0.968 57.300 56.287 0.076 0.000 1.071 25 K CB 0.131 32.665 32.500 0.058 0.000 0.876 25 K HN 1.009 nan 8.250 nan 0.000 0.487 26 G N 1.080 109.940 108.800 0.100 0.000 2.258 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 26 G C 0.140 175.118 174.900 0.131 0.000 1.006 26 G CA -0.116 45.057 45.100 0.122 0.000 0.620 26 G HN 0.437 nan 8.290 nan 0.000 0.511 27 V N 1.941 121.937 119.914 0.138 0.000 2.614 27 V HA 0.536 4.656 4.120 0.000 0.000 0.291 27 V C 0.504 176.640 176.094 0.070 0.000 1.049 27 V CA 0.348 62.726 62.300 0.131 0.000 1.038 27 V CB 1.355 33.285 31.823 0.179 0.000 0.980 27 V HN 0.428 nan 8.190 nan 0.000 0.481 28 K N 3.132 123.537 120.400 0.007 0.000 2.443 28 K HA 0.850 5.170 4.320 0.000 0.000 0.251 28 K C -1.704 174.800 176.600 -0.161 0.000 0.972 28 K CA -0.846 55.418 56.287 -0.037 0.000 0.833 28 K CB 2.717 35.200 32.500 -0.029 0.000 1.317 28 K HN 0.356 nan 8.250 nan 0.000 0.441 29 V N 0.909 120.679 119.914 -0.240 0.000 2.623 29 V HA 0.608 4.728 4.120 0.000 0.000 0.304 29 V C -0.335 175.521 176.094 -0.396 0.000 1.054 29 V CA -0.806 61.215 62.300 -0.466 0.000 0.882 29 V CB 1.901 33.072 31.823 -1.085 0.000 1.002 29 V HN 0.952 nan 8.190 nan 0.000 0.424 30 G N 2.556 111.109 108.800 -0.412 0.000 2.524 30 G HA2 0.780 4.740 3.960 0.000 0.000 0.310 30 G HA3 0.780 4.740 3.960 0.000 0.000 0.310 30 G C -1.369 173.293 174.900 -0.397 0.000 1.279 30 G CA -0.407 44.496 45.100 -0.327 0.000 0.974 30 G HN 0.627 nan 8.290 nan 0.000 0.484 31 H N -0.590 118.475 119.070 -0.008 0.000 2.797 31 H HA 0.674 5.230 4.556 0.000 0.000 0.372 31 H C -1.128 174.190 175.328 -0.017 0.000 1.168 31 H CA -0.648 55.395 56.048 -0.007 0.000 1.163 31 H CB 2.500 32.274 29.762 0.021 0.000 1.778 31 H HN 0.309 nan 8.280 nan 0.000 0.551 32 V N 2.070 122.053 119.914 0.115 0.000 2.532 32 V HA 0.173 4.293 4.120 0.000 0.000 0.294 32 V C -0.326 175.744 176.094 -0.040 0.000 1.036 32 V CA -0.590 61.710 62.300 0.000 0.000 0.876 32 V CB 1.859 33.650 31.823 -0.054 0.000 1.012 32 V HN 0.796 nan 8.190 nan 0.000 0.432 33 T N 6.766 121.288 114.554 -0.053 0.000 2.767 33 T HA 0.648 4.998 4.350 0.000 0.000 0.284 33 T C -0.332 174.310 174.700 -0.096 0.000 0.973 33 T CA -0.274 61.788 62.100 -0.064 0.000 0.996 33 T CB 0.831 69.671 68.868 -0.047 0.000 0.927 33 T HN 0.363 nan 8.240 nan 0.000 0.456 34 L N 5.011 126.179 121.223 -0.091 0.000 2.316 34 L HA 0.600 4.940 4.340 0.000 0.000 0.280 34 L C -0.617 176.214 176.870 -0.064 0.000 1.006 34 L CA -0.609 54.176 54.840 -0.092 0.000 0.836 34 L CB 0.875 42.881 42.059 -0.088 0.000 1.221 34 L HN 0.518 nan 8.230 nan 0.000 0.418 35 I N 4.301 124.833 120.570 -0.062 0.000 2.478 35 I HA 0.471 4.641 4.170 0.000 0.000 0.287 35 I C -0.536 175.542 176.117 -0.064 0.000 1.042 35 I CA -0.481 60.784 61.300 -0.058 0.000 1.067 35 I CB 2.170 40.145 38.000 -0.042 0.000 1.233 35 I HN 0.536 nan 8.210 nan 0.000 0.431 36 K N 4.995 125.345 120.400 -0.083 0.000 2.557 36 K HA 0.636 4.956 4.320 0.000 0.000 0.261 36 K C -0.362 176.185 176.600 -0.090 0.000 0.932 36 K CA -0.048 56.189 56.287 -0.083 0.000 0.829 36 K CB 2.251 34.693 32.500 -0.097 0.000 1.358 36 K HN 0.827 nan 8.250 nan 0.000 0.430 37 G N 2.240 111.000 108.800 -0.067 0.000 2.855 37 G HA2 -0.109 3.851 3.960 0.000 0.000 0.352 37 G HA3 -0.109 3.851 3.960 0.000 0.000 0.352 37 G C -1.495 173.371 174.900 -0.057 0.000 1.415 37 G CA 0.322 45.386 45.100 -0.062 0.000 0.871 37 G HN 0.944 nan 8.290 nan 0.000 0.543 38 K N -1.475 118.893 120.400 -0.054 0.000 2.711 38 K HA 0.910 5.230 4.320 0.000 0.000 0.294 38 K C 0.629 177.196 176.600 -0.054 0.000 1.037 38 K CA 0.682 56.937 56.287 -0.053 0.000 0.858 38 K CB 0.680 33.154 32.500 -0.043 0.000 1.521 38 K HN 2.672 nan 8.250 nan 0.000 0.386 39 G N 0.407 109.171 108.800 -0.060 0.000 2.527 39 G HA2 -0.162 3.798 3.960 0.000 0.000 0.227 39 G HA3 -0.162 3.798 3.960 0.000 0.000 0.227 39 G C -1.288 173.562 174.900 -0.083 0.000 1.291 39 G CA -0.225 44.837 45.100 -0.062 0.000 0.904 39 G HN 0.756 nan 8.290 nan 0.000 0.577 40 K N -0.103 120.252 120.400 -0.074 0.000 2.485 40 K HA 0.303 4.623 4.320 0.000 0.000 0.277 40 K C 0.488 177.038 176.600 -0.083 0.000 0.990 40 K CA -0.280 55.955 56.287 -0.085 0.000 0.994 40 K CB 0.714 33.178 32.500 -0.061 0.000 0.906 40 K HN 0.643 nan 8.250 nan 0.000 0.488 41 L N 4.533 125.696 121.223 -0.101 0.000 2.418 41 L HA 0.143 4.483 4.340 0.000 0.000 0.274 41 L C -0.650 176.195 176.870 -0.042 0.000 1.135 41 L CA 0.662 55.455 54.840 -0.078 0.000 0.870 41 L CB 0.032 42.034 42.059 -0.096 0.000 1.154 41 L HN 0.479 nan 8.230 nan 0.000 0.462 42 I N 7.968 128.526 120.570 -0.020 0.000 2.503 42 I HA 0.297 4.467 4.170 0.000 0.000 0.277 42 I C -2.068 174.063 176.117 0.023 0.000 1.078 42 I CA -1.922 59.376 61.300 -0.003 0.000 1.184 42 I CB 0.806 38.805 38.000 -0.002 0.000 1.353 42 I HN 0.509 nan 8.210 nan 0.000 0.490 43 P HA -0.126 nan 4.420 nan 0.000 0.262 43 P C 1.096 178.420 177.300 0.040 0.000 1.151 43 P CA 1.252 64.369 63.100 0.029 0.000 0.757 43 P CB 0.442 32.148 31.700 0.010 0.000 0.754 44 G N 2.101 110.930 108.800 0.048 0.000 2.212 44 G HA2 -0.345 3.615 3.960 0.000 0.000 0.266 44 G HA3 -0.345 3.615 3.960 0.000 0.000 0.266 44 G C 1.138 176.128 174.900 0.149 0.000 0.978 44 G CA 1.025 46.139 45.100 0.023 0.000 0.632 44 G HN 0.535 nan 8.290 nan 0.000 0.537 45 K N -0.574 119.931 120.400 0.176 0.000 2.312 45 K HA 0.568 4.888 4.320 0.000 0.000 0.206 45 K C 1.378 178.038 176.600 0.100 0.000 1.121 45 K CA 1.944 58.323 56.287 0.153 0.000 0.923 45 K CB 0.448 32.982 32.500 0.058 0.000 1.162 45 K HN 1.448 nan 8.250 nan 0.000 0.478 46 G N -0.280 108.554 108.800 0.056 0.000 2.350 46 G HA2 0.085 4.045 3.960 0.000 0.000 0.276 46 G HA3 0.085 4.045 3.960 0.000 0.000 0.276 46 G C -2.977 171.898 174.900 -0.042 0.000 1.313 46 G CA -0.863 44.194 45.100 -0.072 0.000 0.903 46 G HN -0.093 nan 8.290 nan 0.000 0.490 47 P HA 0.392 nan 4.420 nan 0.000 0.269 47 P C -0.147 177.068 177.300 -0.142 0.000 1.215 47 P CA 0.017 63.053 63.100 -0.106 0.000 0.780 47 P CB 1.244 32.894 31.700 -0.083 0.000 0.898 48 V N 4.906 124.696 119.914 -0.207 0.000 2.407 48 V HA 0.366 4.487 4.120 0.000 0.000 0.278 48 V C 0.829 176.865 176.094 -0.097 0.000 1.037 48 V CA -0.178 61.984 62.300 -0.231 0.000 0.900 48 V CB 0.656 32.258 31.823 -0.368 0.000 0.983 48 V HN 0.489 nan 8.190 nan 0.000 0.459 49 R N 2.877 123.356 120.500 -0.035 0.000 2.855 49 R HA 0.573 4.913 4.340 0.000 0.000 0.261 49 R C -0.448 175.864 176.300 0.021 0.000 1.826 49 R CA -0.137 55.958 56.100 -0.009 0.000 1.435 49 R CB 1.471 31.773 30.300 0.003 0.000 1.383 49 R HN 0.849 nan 8.270 nan 0.000 0.583 50 T N -1.592 112.971 114.554 0.015 0.000 2.649 50 T HA 0.795 5.145 4.350 0.000 0.000 0.305 50 T C -0.878 173.828 174.700 0.010 0.000 1.409 50 T CA 0.248 62.367 62.100 0.033 0.000 1.021 50 T CB 1.831 70.743 68.868 0.072 0.000 1.726 50 T HN 0.579 nan 8.240 nan 0.000 0.475 51 G N -0.394 108.420 108.800 0.023 0.000 2.336 51 G HA2 0.498 4.458 3.960 0.000 0.000 0.286 51 G HA3 0.498 4.458 3.960 0.000 0.000 0.286 51 G C -2.074 172.845 174.900 0.033 0.000 1.269 51 G CA 0.231 45.331 45.100 0.001 0.000 0.873 51 G HN 1.111 nan 8.290 nan 0.000 0.494 52 V N -0.277 119.659 119.914 0.038 0.000 2.888 52 V HA 0.819 4.939 4.120 0.000 0.000 0.309 52 V C -0.511 175.637 176.094 0.090 0.000 1.114 52 V CA -0.563 61.770 62.300 0.056 0.000 0.940 52 V CB 2.165 34.020 31.823 0.054 0.000 1.021 52 V HN 0.962 nan 8.190 nan 0.000 0.426 53 T N 3.007 117.607 114.554 0.076 0.000 2.881 53 T HA 0.769 5.119 4.350 0.000 0.000 0.290 53 T C -0.478 174.196 174.700 -0.044 0.000 1.000 53 T CA -0.294 61.855 62.100 0.082 0.000 0.978 53 T CB 1.691 70.665 68.868 0.176 0.000 0.997 53 T HN 1.025 nan 8.240 nan 0.000 0.443 54 A N 3.133 125.872 122.820 -0.136 0.000 2.342 54 A HA 0.876 5.196 4.320 0.000 0.000 0.323 54 A C -1.067 176.393 177.584 -0.207 0.000 1.125 54 A CA -0.641 51.300 52.037 -0.160 0.000 0.785 54 A CB 0.448 19.341 19.000 -0.178 0.000 1.221 54 A HN 0.694 nan 8.150 nan 0.000 0.463 55 I N 2.134 122.601 120.570 -0.172 0.000 2.418 55 I HA 0.400 4.570 4.170 0.000 0.000 0.287 55 I C -0.973 175.045 176.117 -0.164 0.000 1.008 55 I CA -0.202 61.001 61.300 -0.162 0.000 1.104 55 I CB 1.665 39.613 38.000 -0.087 0.000 1.264 55 I HN 0.372 nan 8.210 nan 0.000 0.438 56 L N 9.127 130.257 121.223 -0.156 0.000 2.272 56 L HA 0.509 4.849 4.340 0.000 0.000 0.289 56 L C -1.611 175.160 176.870 -0.166 0.000 1.032 56 L CA -1.526 53.202 54.840 -0.187 0.000 0.810 56 L CB 1.135 43.100 42.059 -0.155 0.000 1.205 56 L HN 0.331 nan 8.230 nan 0.000 0.422 57 P HA -0.108 nan 4.420 nan 0.000 0.216 57 P C -0.725 176.573 177.300 -0.002 0.000 1.150 57 P CA 1.395 64.272 63.100 -0.372 0.000 0.837 57 P CB 0.207 31.480 31.700 -0.712 0.000 0.786 58 H N -5.548 113.502 119.070 -0.034 0.000 2.928 58 H HA 0.405 4.961 4.556 0.000 0.000 0.285 58 H C 0.270 175.603 175.328 0.009 0.000 1.438 58 H CA -0.784 55.273 56.048 0.016 0.000 1.176 58 H CB -0.062 29.715 29.762 0.025 0.000 1.864 58 H HN -0.355 nan 8.280 nan 0.000 0.567 59 E N 0.042 120.426 120.200 0.308 0.000 2.358 59 E HA 0.182 4.532 4.350 0.000 0.000 0.195 59 E C 1.170 177.909 176.600 0.231 0.000 1.010 59 E CA 0.930 57.446 56.400 0.194 0.000 0.856 59 E CB 0.054 29.829 29.700 0.125 0.000 0.795 59 E HN 0.653 nan 8.360 nan 0.000 0.504 60 G N 0.498 109.581 108.800 0.471 0.000 2.773 60 G HA2 0.043 4.003 3.960 0.000 0.000 0.186 60 G HA3 0.043 4.003 3.960 0.000 0.000 0.186 60 G C -0.310 174.735 174.900 0.241 0.000 1.411 60 G CA -0.612 44.672 45.100 0.307 0.000 1.054 60 G HN 0.074 nan 8.290 nan 0.000 0.579 61 N N 1.042 119.883 118.700 0.235 0.000 2.415 61 N HA 0.054 4.794 4.740 0.000 0.000 0.246 61 N C 1.484 177.080 175.510 0.144 0.000 1.078 61 N CA -0.474 52.664 53.050 0.146 0.000 0.942 61 N CB 0.688 39.242 38.487 0.113 0.000 1.140 61 N HN 0.165 nan 8.380 nan 0.000 0.501 62 I N 3.366 123.936 120.570 -0.001 0.000 2.394 62 I HA -0.233 3.937 4.170 0.000 0.000 0.251 62 I C 1.730 177.856 176.117 0.015 0.000 1.136 62 I CA 0.924 62.164 61.300 -0.100 0.000 1.425 62 I CB -1.277 36.604 38.000 -0.198 0.000 1.079 62 I HN 0.565 nan 8.210 nan 0.000 0.425 63 Y N 2.448 122.698 120.300 -0.083 0.000 2.163 63 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 63 Y C 2.484 178.292 175.900 -0.153 0.000 1.136 63 Y CA 1.703 59.721 58.100 -0.137 0.000 1.147 63 Y CB 0.015 38.363 38.460 -0.186 0.000 0.987 63 Y HN -0.067 nan 8.280 nan 0.000 0.509 64 K N 0.644 121.038 120.400 -0.010 0.000 2.155 64 K HA -0.029 4.291 4.320 0.000 0.000 0.203 64 K C -0.094 176.497 176.600 -0.015 0.000 1.052 64 K CA 1.073 57.327 56.287 -0.054 0.000 0.948 64 K CB -0.103 32.443 32.500 0.077 0.000 0.728 64 K HN 0.462 nan 8.250 nan 0.000 0.448 65 E N 1.607 121.838 120.200 0.051 0.000 2.489 65 E HA 0.145 4.495 4.350 0.000 0.000 0.232 65 E C -0.917 175.767 176.600 0.141 0.000 0.990 65 E CA -0.218 56.236 56.400 0.089 0.000 0.768 65 E CB 1.073 30.833 29.700 0.099 0.000 1.270 65 E HN 0.069 nan 8.360 nan 0.000 0.423 66 K N 0.626 121.042 120.400 0.028 0.000 2.138 66 K HA 0.389 4.709 4.320 0.000 0.000 0.251 66 K C 0.265 176.888 176.600 0.039 0.000 1.015 66 K CA -0.602 55.686 56.287 0.001 0.000 0.917 66 K CB 1.002 33.469 32.500 -0.056 0.000 1.021 66 K HN 0.161 nan 8.250 nan 0.000 0.485 67 V N -1.074 118.847 119.914 0.011 0.000 2.715 67 V HA 0.431 4.551 4.120 0.000 0.000 0.310 67 V C -0.216 175.907 176.094 0.048 0.000 1.054 67 V CA -1.278 61.053 62.300 0.052 0.000 0.928 67 V CB 1.063 32.919 31.823 0.055 0.000 1.007 67 V HN 0.568 nan 8.190 nan 0.000 0.437 68 L N 3.350 124.621 121.223 0.080 0.000 2.461 68 L HA 0.701 5.042 4.340 0.000 0.000 0.272 68 L C 0.565 177.505 176.870 0.117 0.000 1.197 68 L CA 0.638 55.524 54.840 0.077 0.000 0.836 68 L CB 0.950 43.051 42.059 0.069 0.000 1.105 68 L HN 1.101 nan 8.230 nan 0.000 0.477 69 A N 1.673 124.553 122.820 0.100 0.000 2.609 69 A HA 0.877 5.197 4.320 0.000 0.000 0.291 69 A C -0.613 177.039 177.584 0.112 0.000 1.096 69 A CA 0.019 52.132 52.037 0.128 0.000 0.684 69 A CB 1.719 20.782 19.000 0.106 0.000 1.282 69 A HN 0.748 nan 8.150 nan 0.000 0.412 70 G N -1.359 107.516 108.800 0.125 0.000 2.725 70 G HA2 0.965 4.925 3.960 0.000 0.000 0.288 70 G HA3 0.965 4.925 3.960 0.000 0.000 0.288 70 G C -0.815 174.179 174.900 0.156 0.000 1.399 70 G CA 0.018 45.219 45.100 0.170 0.000 0.859 70 G HN 2.188 nan 8.290 nan 0.000 0.479 71 A N -0.831 122.176 122.820 0.311 0.000 2.605 71 A HA 0.739 5.059 4.320 0.000 0.000 0.294 71 A C -2.209 175.751 177.584 0.625 0.000 1.062 71 A CA -0.541 51.671 52.037 0.292 0.000 0.682 71 A CB 1.613 20.560 19.000 -0.089 0.000 1.278 71 A HN 1.753 nan 8.150 nan 0.000 0.410 72 F N 1.741 121.850 119.950 0.264 0.000 2.561 72 F HA 0.630 5.157 4.527 0.000 0.000 0.313 72 F C -1.222 174.688 175.800 0.184 0.000 1.126 72 F CA -0.819 57.321 58.000 0.233 0.000 0.918 72 F CB 2.124 41.177 39.000 0.088 0.000 1.199 72 F HN 0.387 nan 8.300 nan 0.000 0.444 73 V N 8.684 128.218 119.914 -0.633 0.000 2.318 73 V HA 0.110 4.230 4.120 0.000 0.000 0.271 73 V C 0.859 176.307 176.094 -1.077 0.000 1.030 73 V CA -0.390 61.570 62.300 -0.568 0.000 0.844 73 V CB 0.868 32.588 31.823 -0.171 0.000 1.015 73 V HN 1.008 nan 8.190 nan 0.000 0.460 74 M N 4.809 123.929 119.600 -0.799 0.000 2.098 74 M HA 0.093 4.573 4.480 0.000 0.000 0.262 74 M C 0.705 176.866 176.300 -0.232 0.000 1.072 74 M CA 1.726 56.754 55.300 -0.453 0.000 1.133 74 M CB -0.249 32.295 32.600 -0.094 0.000 1.344 74 M HN 0.643 nan 8.290 nan 0.000 0.414 75 N N -0.464 118.140 118.700 -0.160 0.000 2.480 75 N HA 0.436 5.176 4.740 0.000 0.000 0.289 75 N C 0.000 175.496 175.510 -0.024 0.000 1.073 75 N CA 0.084 53.098 53.050 -0.060 0.000 0.885 75 N CB 1.352 39.833 38.487 -0.010 0.000 1.421 75 N HN 0.245 nan 8.380 nan 0.000 0.503 76 G N 1.854 110.646 108.800 -0.012 0.000 3.186 76 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 76 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 76 G C -0.190 174.729 174.900 0.031 0.000 1.222 76 G CA 0.123 45.224 45.100 0.001 0.000 0.921 76 G HN 0.623 nan 8.290 nan 0.000 0.504 77 Y N 1.779 122.070 120.300 -0.014 0.000 2.830 77 Y HA 0.490 5.040 4.550 0.000 0.000 0.371 77 Y C 0.509 176.409 175.900 0.001 0.000 1.246 77 Y CA -0.713 57.388 58.100 0.002 0.000 1.890 77 Y CB -0.261 38.208 38.460 0.015 0.000 1.995 77 Y HN 0.107 nan 8.280 nan 0.000 0.430 78 S N 1.632 117.358 115.700 0.044 0.000 2.579 78 S HA 0.565 5.035 4.470 0.000 0.000 0.272 78 S C -0.979 173.611 174.600 -0.016 0.000 1.141 78 S CA -0.904 57.320 58.200 0.041 0.000 0.843 78 S CB 1.079 64.298 63.200 0.031 0.000 1.122 78 S HN 0.264 nan 8.310 nan 0.000 0.468 79 K N 2.892 123.288 120.400 -0.007 0.000 3.082 79 K HA 0.387 4.707 4.320 0.000 0.000 0.203 79 K C -2.564 174.022 176.600 -0.022 0.000 1.177 79 K CA -1.806 54.467 56.287 -0.022 0.000 1.041 79 K CB 0.831 33.320 32.500 -0.018 0.000 1.312 79 K HN 0.400 nan 8.250 nan 0.000 0.526 80 P HA 0.120 nan 4.420 nan 0.000 0.275 80 P C -0.471 176.795 177.300 -0.057 0.000 1.228 80 P CA -0.361 62.709 63.100 -0.049 0.000 0.786 80 P CB 1.468 33.126 31.700 -0.071 0.000 0.927 81 V N 1.600 121.476 119.914 -0.063 0.000 2.487 81 V HA 0.592 4.712 4.120 0.000 0.000 0.298 81 V C 1.121 177.163 176.094 -0.086 0.000 1.028 81 V CA 0.508 62.772 62.300 -0.061 0.000 0.860 81 V CB 0.719 32.517 31.823 -0.043 0.000 0.991 81 V HN 0.979 nan 8.190 nan 0.000 0.427 82 G N 3.455 112.199 108.800 -0.093 0.000 2.179 82 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 82 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 82 G C 0.548 175.329 174.900 -0.197 0.000 0.990 82 G CA 0.249 45.281 45.100 -0.114 0.000 0.646 82 G HN 0.582 nan 8.290 nan 0.000 0.517 83 L N -0.129 120.923 121.223 -0.285 0.000 2.179 83 L HA 0.123 4.463 4.340 0.000 0.000 0.208 83 L C 2.763 179.338 176.870 -0.492 0.000 1.096 83 L CA 0.842 55.322 54.840 -0.600 0.000 0.779 83 L CB -0.408 41.127 42.059 -0.875 0.000 0.922 83 L HN 0.261 nan 8.230 nan 0.000 0.443 84 I N 0.098 120.596 120.570 -0.119 0.000 2.163 84 I HA -0.329 3.841 4.170 0.000 0.000 0.243 84 I C 2.687 178.858 176.117 0.091 0.000 1.085 84 I CA 1.514 62.886 61.300 0.120 0.000 1.347 84 I CB -0.464 37.600 38.000 0.108 0.000 1.044 84 I HN 0.276 nan 8.210 nan 0.000 0.408 85 Q N 0.132 119.936 119.800 0.006 0.000 2.123 85 Q HA -0.164 4.176 4.340 0.000 0.000 0.199 85 Q C 2.376 178.378 176.000 0.003 0.000 0.966 85 Q CA 1.127 56.940 55.803 0.018 0.000 0.845 85 Q CB -0.133 28.606 28.738 0.001 0.000 0.907 85 Q HN 0.539 nan 8.270 nan 0.000 0.439 86 L N -0.336 120.834 121.223 -0.088 0.000 2.013 86 L HA -0.230 4.110 4.340 0.000 0.000 0.212 86 L C 1.862 178.732 176.870 -0.000 0.000 1.073 86 L CA 1.448 56.216 54.840 -0.121 0.000 0.753 86 L CB -0.296 41.583 42.059 -0.299 0.000 0.890 86 L HN 0.466 nan 8.230 nan 0.000 0.432 87 W N 0.123 121.434 121.300 0.019 0.000 2.388 87 W HA -0.154 4.506 4.660 0.000 0.000 0.294 87 W C 2.609 179.138 176.519 0.016 0.000 1.212 87 W CA 1.283 58.640 57.345 0.021 0.000 1.271 87 W CB -0.669 28.803 29.460 0.021 0.000 1.126 87 W HN 0.327 nan 8.180 nan 0.000 0.535 88 E N 0.302 120.647 120.200 0.241 0.000 2.072 88 E HA -0.107 4.243 4.350 0.000 0.000 0.190 88 E C 2.093 178.748 176.600 0.091 0.000 0.982 88 E CA 1.354 57.837 56.400 0.139 0.000 0.803 88 E CB -0.524 29.239 29.700 0.105 0.000 0.755 88 E HN 0.161 nan 8.360 nan 0.000 0.453 89 L N -1.569 119.698 121.223 0.073 0.000 2.590 89 L HA 0.330 4.670 4.340 0.000 0.000 0.227 89 L C 1.316 178.212 176.870 0.044 0.000 1.099 89 L CA 0.278 55.143 54.840 0.042 0.000 0.872 89 L CB 0.228 42.297 42.059 0.017 0.000 1.088 89 L HN 0.395 nan 8.230 nan 0.000 0.479 90 G N 1.532 110.373 108.800 0.069 0.000 2.160 90 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 90 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 90 G C 0.295 175.220 174.900 0.043 0.000 1.008 90 G CA 0.600 45.744 45.100 0.073 0.000 0.724 90 G HN 0.430 nan 8.290 nan 0.000 0.514 91 T N -2.319 112.244 114.554 0.014 0.000 2.901 91 T HA 0.787 5.137 4.350 0.000 0.000 0.293 91 T C -0.333 174.343 174.700 -0.040 0.000 1.084 91 T CA -1.004 61.091 62.100 -0.008 0.000 1.008 91 T CB 2.851 71.707 68.868 -0.021 0.000 1.170 91 T HN 0.499 nan 8.240 nan 0.000 0.509 92 I N 1.404 121.935 120.570 -0.065 0.000 2.465 92 I HA 0.364 4.534 4.170 0.000 0.000 0.291 92 I C 0.404 176.458 176.117 -0.106 0.000 1.014 92 I CA -0.770 60.466 61.300 -0.107 0.000 1.093 92 I CB 2.184 40.078 38.000 -0.178 0.000 1.267 92 I HN 1.024 nan 8.210 nan 0.000 0.431 93 E N 3.512 123.666 120.200 -0.076 0.000 2.876 93 E HA 0.215 4.565 4.350 0.000 0.000 0.208 93 E C -0.378 176.235 176.600 0.022 0.000 0.981 93 E CA -0.358 56.017 56.400 -0.042 0.000 1.174 93 E CB 0.776 30.449 29.700 -0.044 0.000 1.047 93 E HN 0.630 nan 8.360 nan 0.000 0.477 94 T N -2.023 112.502 114.554 -0.049 0.000 2.792 94 T HA 0.458 4.808 4.350 0.000 0.000 0.303 94 T C -3.120 171.509 174.700 -0.118 0.000 1.310 94 T CA -1.894 60.185 62.100 -0.034 0.000 1.007 94 T CB 1.738 70.601 68.868 -0.010 0.000 1.335 94 T HN -0.186 nan 8.240 nan 0.000 0.504 95 P HA 0.442 nan 4.420 nan 0.000 0.274 95 P C -0.532 176.674 177.300 -0.156 0.000 1.237 95 P CA -0.546 62.445 63.100 -0.182 0.000 0.793 95 P CB 0.575 32.143 31.700 -0.219 0.000 0.977 96 I N 2.172 122.644 120.570 -0.163 0.000 2.365 96 I HA 0.257 4.427 4.170 0.000 0.000 0.291 96 I C 0.398 176.456 176.117 -0.098 0.000 1.004 96 I CA -0.452 60.778 61.300 -0.118 0.000 1.311 96 I CB 0.454 38.397 38.000 -0.095 0.000 1.401 96 I HN 0.050 nan 8.210 nan 0.000 0.491 97 I N 7.282 127.807 120.570 -0.074 0.000 2.465 97 I HA 0.475 4.645 4.170 0.000 0.000 0.291 97 I C -0.303 175.796 176.117 -0.030 0.000 1.014 97 I CA -0.624 60.642 61.300 -0.056 0.000 1.093 97 I CB 1.605 39.574 38.000 -0.051 0.000 1.267 97 I HN 0.399 nan 8.210 nan 0.000 0.431 98 L N 4.815 126.031 121.223 -0.012 0.000 2.365 98 L HA 0.793 5.133 4.340 0.000 0.000 0.273 98 L C 0.100 176.985 176.870 0.025 0.000 1.000 98 L CA -0.237 54.609 54.840 0.010 0.000 0.819 98 L CB 2.211 44.283 42.059 0.022 0.000 1.284 98 L HN 0.678 nan 8.230 nan 0.000 0.418 99 T N 0.319 114.891 114.554 0.030 0.000 2.653 99 T HA 0.266 4.616 4.350 0.000 0.000 0.306 99 T C -1.530 173.195 174.700 0.042 0.000 1.426 99 T CA -0.682 61.442 62.100 0.039 0.000 1.008 99 T CB 1.448 70.340 68.868 0.039 0.000 1.692 99 T HN 0.813 nan 8.240 nan 0.000 0.483 100 N N 0.261 118.989 118.700 0.048 0.000 2.503 100 N HA 0.272 5.012 4.740 0.000 0.000 0.267 100 N C 1.185 176.721 175.510 0.044 0.000 1.214 100 N CA 0.466 53.547 53.050 0.052 0.000 0.959 100 N CB 0.272 38.795 38.487 0.061 0.000 1.142 100 N HN 0.507 nan 8.380 nan 0.000 0.455 101 T N 0.735 115.318 114.554 0.049 0.000 2.620 101 T HA -0.196 4.154 4.350 0.000 0.000 0.267 101 T C 1.336 176.054 174.700 0.029 0.000 1.044 101 T CA 1.549 63.675 62.100 0.043 0.000 1.161 101 T CB -0.454 68.451 68.868 0.061 0.000 0.862 101 T HN 0.465 nan 8.240 nan 0.000 0.438 102 L N 0.734 121.975 121.223 0.029 0.000 2.599 102 L HA 0.133 4.473 4.340 0.000 0.000 0.230 102 L C 1.786 178.660 176.870 0.006 0.000 1.141 102 L CA 0.418 55.267 54.840 0.014 0.000 0.877 102 L CB -0.134 41.931 42.059 0.010 0.000 1.009 102 L HN 0.183 nan 8.230 nan 0.000 0.447 103 S N -0.055 115.654 115.700 0.016 0.000 2.572 103 S HA 0.134 4.604 4.470 0.000 0.000 0.228 103 S C 1.821 176.428 174.600 0.010 0.000 0.963 103 S CA -0.256 57.953 58.200 0.015 0.000 0.939 103 S CB 0.117 63.337 63.200 0.033 0.000 0.804 103 S HN 0.406 nan 8.310 nan 0.000 0.480 104 I N -0.374 120.199 120.570 0.006 0.000 2.286 104 I HA 0.005 4.175 4.170 0.000 0.000 0.248 104 I C 2.277 178.390 176.117 -0.007 0.000 1.115 104 I CA 1.428 62.727 61.300 -0.001 0.000 1.392 104 I CB -1.075 36.922 38.000 -0.005 0.000 1.065 104 I HN 0.253 nan 8.210 nan 0.000 0.418 105 G N 1.259 110.054 108.800 -0.008 0.000 2.402 105 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 105 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 105 G C 1.588 176.481 174.900 -0.012 0.000 1.162 105 G CA 1.395 46.488 45.100 -0.012 0.000 0.777 105 G HN 0.433 nan 8.290 nan 0.000 0.539 106 T N 1.722 116.270 114.554 -0.009 0.000 2.821 106 T HA 0.058 4.408 4.350 0.000 0.000 0.267 106 T C 2.794 177.491 174.700 -0.005 0.000 1.046 106 T CA 1.349 63.444 62.100 -0.010 0.000 1.139 106 T CB -0.321 68.544 68.868 -0.005 0.000 0.871 106 T HN 0.356 nan 8.240 nan 0.000 0.454 107 A N 1.111 123.931 122.820 0.001 0.000 1.933 107 A HA -0.033 4.287 4.320 0.000 0.000 0.218 107 A C 2.584 180.163 177.584 -0.009 0.000 1.175 107 A CA 1.225 53.262 52.037 -0.000 0.000 0.628 107 A CB -1.014 17.986 19.000 -0.000 0.000 0.814 107 A HN 0.354 nan 8.150 nan 0.000 0.444 108 V N 0.320 120.227 119.914 -0.012 0.000 2.295 108 V HA -0.227 3.893 4.120 0.000 0.000 0.246 108 V C 2.572 178.657 176.094 -0.014 0.000 1.049 108 V CA 2.118 64.409 62.300 -0.016 0.000 1.024 108 V CB -0.720 31.092 31.823 -0.018 0.000 0.648 108 V HN 0.538 nan 8.190 nan 0.000 0.447 109 E N 0.589 120.780 120.200 -0.014 0.000 2.058 109 E HA -0.190 4.160 4.350 0.000 0.000 0.194 109 E C 2.329 178.924 176.600 -0.010 0.000 0.997 109 E CA 1.665 58.055 56.400 -0.016 0.000 0.801 109 E CB -0.750 28.938 29.700 -0.019 0.000 0.746 109 E HN 0.621 nan 8.360 nan 0.000 0.450 110 G N 1.612 110.409 108.800 -0.006 0.000 2.433 110 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 110 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 110 G C 1.638 176.552 174.900 0.025 0.000 1.186 110 G CA 0.816 45.919 45.100 0.004 0.000 0.779 110 G HN 0.226 nan 8.290 nan 0.000 0.543 111 L N 0.517 121.749 121.223 0.014 0.000 2.079 111 L HA 0.054 4.394 4.340 0.000 0.000 0.210 111 L C 2.652 179.554 176.870 0.053 0.000 1.081 111 L CA 1.382 56.239 54.840 0.029 0.000 0.752 111 L CB -0.382 41.674 42.059 -0.004 0.000 0.896 111 L HN 0.216 nan 8.230 nan 0.000 0.433 112 L N -1.001 120.228 121.223 0.011 0.000 2.141 112 L HA -0.160 4.180 4.340 0.000 0.000 0.209 112 L C 2.145 179.005 176.870 -0.016 0.000 1.094 112 L CA 0.863 55.693 54.840 -0.017 0.000 0.763 112 L CB -0.731 41.309 42.059 -0.032 0.000 0.908 112 L HN 0.281 nan 8.230 nan 0.000 0.437 113 D N -0.637 119.768 120.400 0.009 0.000 2.117 113 D HA -0.243 4.397 4.640 0.000 0.000 0.197 113 D C 1.845 178.154 176.300 0.016 0.000 0.987 113 D CA 1.345 55.347 54.000 0.005 0.000 0.829 113 D CB -0.133 40.678 40.800 0.017 0.000 0.961 113 D HN 0.304 nan 8.370 nan 0.000 0.460 114 Y N 1.436 121.702 120.300 -0.057 0.000 2.133 114 Y HA -0.144 4.406 4.550 0.000 0.000 0.287 114 Y C 2.268 178.123 175.900 -0.074 0.000 1.134 114 Y CA 1.307 59.373 58.100 -0.057 0.000 1.133 114 Y CB -0.475 37.953 38.460 -0.053 0.000 0.987 114 Y HN -0.127 nan 8.280 nan 0.000 0.502 115 I N -0.016 120.480 120.570 -0.122 0.000 2.127 115 I HA -0.359 3.811 4.170 0.000 0.000 0.241 115 I C 2.364 178.306 176.117 -0.292 0.000 1.075 115 I CA 1.637 62.794 61.300 -0.240 0.000 1.334 115 I CB -0.594 37.325 38.000 -0.135 0.000 1.040 115 I HN 0.261 nan 8.210 nan 0.000 0.405 116 L N 0.282 121.378 121.223 -0.212 0.000 2.083 116 L HA -0.214 4.126 4.340 0.000 0.000 0.209 116 L C 2.601 179.363 176.870 -0.181 0.000 1.083 116 L CA 1.265 55.991 54.840 -0.190 0.000 0.752 116 L CB -0.646 41.336 42.059 -0.129 0.000 0.899 116 L HN 0.272 nan 8.230 nan 0.000 0.433 117 E N 0.578 120.662 120.200 -0.194 0.000 2.077 117 E HA -0.217 4.133 4.350 0.000 0.000 0.193 117 E C 1.980 178.451 176.600 -0.215 0.000 0.989 117 E CA 1.331 57.624 56.400 -0.179 0.000 0.800 117 E CB 0.042 29.639 29.700 -0.171 0.000 0.746 117 E HN 0.316 nan 8.360 nan 0.000 0.452 118 E N -0.028 119.976 120.200 -0.326 0.000 2.385 118 E HA 0.057 4.407 4.350 0.000 0.000 0.194 118 E C -0.180 176.303 176.600 -0.196 0.000 1.013 118 E CA 0.248 56.471 56.400 -0.295 0.000 0.866 118 E CB 0.132 29.555 29.700 -0.463 0.000 0.832 118 E HN 0.215 nan 8.360 nan 0.000 0.500 119 N N 2.056 120.629 118.700 -0.212 0.000 2.664 119 N HA 0.001 4.741 4.740 0.000 0.000 0.257 119 N C 0.700 176.125 175.510 -0.143 0.000 1.108 119 N CA 0.009 52.955 53.050 -0.173 0.000 0.822 119 N CB 1.432 39.740 38.487 -0.298 0.000 1.199 119 N HN 0.053 nan 8.380 nan 0.000 0.529 120 E N 1.481 121.633 120.200 -0.079 0.000 2.268 120 E HA -0.171 4.179 4.350 0.000 0.000 0.195 120 E C 0.518 177.102 176.600 -0.027 0.000 0.995 120 E CA 1.187 57.555 56.400 -0.054 0.000 0.836 120 E CB -0.021 29.659 29.700 -0.033 0.000 0.763 120 E HN 0.498 nan 8.360 nan 0.000 0.491 121 D N 1.350 121.753 120.400 0.004 0.000 2.289 121 D HA -0.048 4.592 4.640 0.000 0.000 0.207 121 D C 1.089 177.413 176.300 0.039 0.000 0.966 121 D CA -0.150 53.884 54.000 0.057 0.000 0.868 121 D CB -0.501 40.397 40.800 0.162 0.000 0.943 121 D HN 0.211 nan 8.370 nan 0.000 0.514 122 I N 1.092 121.634 120.570 -0.048 0.000 2.741 122 I HA 0.122 4.292 4.170 0.000 0.000 0.288 122 I C 1.699 177.788 176.117 -0.047 0.000 1.192 122 I CA 1.279 62.525 61.300 -0.090 0.000 1.426 122 I CB 0.321 38.151 38.000 -0.284 0.000 1.367 122 I HN 0.335 nan 8.210 nan 0.000 0.563 123 G N 3.792 112.590 108.800 -0.003 0.000 2.176 123 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 123 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 123 G C 0.452 175.360 174.900 0.013 0.000 0.979 123 G CA 0.323 45.423 45.100 0.001 0.000 0.641 123 G HN 0.481 nan 8.290 nan 0.000 0.530 124 V N -0.202 119.728 119.914 0.027 0.000 3.134 124 V HA 0.217 4.338 4.120 0.000 0.000 0.222 124 V C 2.318 178.441 176.094 0.049 0.000 1.247 124 V CA 2.351 64.668 62.300 0.029 0.000 1.281 124 V CB 0.221 32.054 31.823 0.017 0.000 1.169 124 V HN 0.708 nan 8.190 nan 0.000 0.512 125 T N -3.327 111.272 114.554 0.075 0.000 3.010 125 T HA 0.248 4.598 4.350 0.000 0.000 0.257 125 T C 0.540 175.336 174.700 0.160 0.000 1.020 125 T CA 0.692 62.848 62.100 0.093 0.000 0.938 125 T CB 0.674 69.587 68.868 0.075 0.000 1.049 125 T HN 0.381 nan 8.240 nan 0.000 0.522 126 T N -0.201 114.468 114.554 0.192 0.000 2.669 126 T HA 0.656 5.006 4.350 0.000 0.000 0.283 126 T C 0.510 175.326 174.700 0.192 0.000 1.019 126 T CA 0.000 62.258 62.100 0.262 0.000 1.039 126 T CB 1.180 70.316 68.868 0.447 0.000 1.374 126 T HN 0.268 nan 8.240 nan 0.000 0.523 127 G N 1.005 109.940 108.800 0.226 0.000 2.486 127 G HA2 0.441 4.401 3.960 0.000 0.000 0.272 127 G HA3 0.441 4.401 3.960 0.000 0.000 0.272 127 G C 0.640 175.629 174.900 0.147 0.000 1.426 127 G CA 0.264 45.465 45.100 0.169 0.000 1.058 127 G HN 1.024 nan 8.290 nan 0.000 0.531 128 S N -2.279 113.491 115.700 0.116 0.000 2.397 128 S HA 0.610 5.081 4.470 0.000 0.000 0.261 128 S C -0.188 174.472 174.600 0.100 0.000 1.187 128 S CA -0.049 58.188 58.200 0.061 0.000 1.023 128 S CB 1.111 64.335 63.200 0.040 0.000 1.103 128 S HN 1.353 nan 8.310 nan 0.000 0.474 129 V N 0.700 120.641 119.914 0.045 0.000 2.932 129 V HA 0.565 4.685 4.120 0.000 0.000 0.307 129 V C -1.831 174.295 176.094 0.053 0.000 1.147 129 V CA -0.850 61.501 62.300 0.086 0.000 0.951 129 V CB 2.034 33.780 31.823 -0.128 0.000 1.031 129 V HN 0.953 nan 8.190 nan 0.000 0.426 130 N N 6.863 125.608 118.700 0.075 0.000 2.678 130 N HA 0.499 5.239 4.740 0.000 0.000 0.231 130 N C -2.570 172.939 175.510 -0.002 0.000 1.038 130 N CA -1.821 51.242 53.050 0.023 0.000 0.932 130 N CB 1.275 39.770 38.487 0.014 0.000 1.176 130 N HN 0.544 nan 8.380 nan 0.000 0.511 131 P HA 0.047 nan 4.420 nan 0.000 0.271 131 P C -0.837 176.436 177.300 -0.045 0.000 1.226 131 P CA -0.472 62.612 63.100 -0.027 0.000 0.765 131 P CB 1.028 32.713 31.700 -0.025 0.000 0.835 132 L N 6.076 127.265 121.223 -0.058 0.000 2.262 132 L HA 0.376 4.716 4.340 0.000 0.000 0.288 132 L C -0.796 176.034 176.870 -0.066 0.000 1.035 132 L CA -0.336 54.458 54.840 -0.076 0.000 0.820 132 L CB 0.884 42.886 42.059 -0.095 0.000 1.204 132 L HN 0.109 nan 8.230 nan 0.000 0.424 133 V N 6.438 126.316 119.914 -0.060 0.000 2.686 133 V HA 0.566 4.686 4.120 0.000 0.000 0.306 133 V C -0.449 175.620 176.094 -0.041 0.000 1.065 133 V CA -0.508 61.765 62.300 -0.044 0.000 0.894 133 V CB 1.966 33.769 31.823 -0.032 0.000 1.004 133 V HN 0.602 nan 8.190 nan 0.000 0.424 134 L N 4.024 125.230 121.223 -0.029 0.000 2.283 134 L HA 0.954 5.294 4.340 0.000 0.000 0.259 134 L C -0.571 176.299 176.870 0.000 0.000 1.027 134 L CA -0.457 54.371 54.840 -0.020 0.000 0.828 134 L CB 2.295 44.340 42.059 -0.023 0.000 1.380 134 L HN 0.846 nan 8.230 nan 0.000 0.425 135 E N -0.911 119.296 120.200 0.012 0.000 2.447 135 E HA 0.743 5.093 4.350 0.000 0.000 0.279 135 E C -1.702 174.924 176.600 0.044 0.000 1.053 135 E CA -0.711 55.706 56.400 0.029 0.000 0.840 135 E CB 1.416 31.134 29.700 0.029 0.000 1.409 135 E HN 0.443 nan 8.360 nan 0.000 0.461 136 C N 0.543 119.876 119.300 0.055 0.000 2.994 136 C HA 0.620 5.080 4.460 0.000 0.000 0.305 136 C C -1.147 173.887 174.990 0.073 0.000 1.251 136 C CA -0.829 58.231 59.018 0.068 0.000 1.478 136 C CB 1.819 29.601 27.740 0.071 0.000 1.922 136 C HN 0.758 nan 8.230 nan 0.000 0.472 137 N N 1.640 120.390 118.700 0.082 0.000 2.462 137 N HA 0.193 4.933 4.740 0.000 0.000 0.242 137 N C -0.174 175.390 175.510 0.091 0.000 1.010 137 N CA -0.004 53.098 53.050 0.087 0.000 0.939 137 N CB 0.819 39.363 38.487 0.096 0.000 1.127 137 N HN 0.772 nan 8.380 nan 0.000 0.509 138 D N 0.751 121.207 120.400 0.092 0.000 2.395 138 D HA -0.032 4.608 4.640 0.000 0.000 0.226 138 D C 1.254 177.629 176.300 0.125 0.000 1.146 138 D CA -0.178 53.885 54.000 0.105 0.000 0.830 138 D CB -0.203 40.649 40.800 0.088 0.000 0.958 138 D HN 0.353 nan 8.370 nan 0.000 0.501 139 S N -0.727 115.049 115.700 0.127 0.000 2.440 139 S HA -0.298 4.172 4.470 0.000 0.000 0.238 139 S C 1.834 176.531 174.600 0.162 0.000 1.010 139 S CA 0.290 58.564 58.200 0.125 0.000 0.972 139 S CB -0.846 62.421 63.200 0.112 0.000 0.774 139 S HN 0.398 nan 8.310 nan 0.000 0.501 140 Y N 1.581 121.935 120.300 0.090 0.000 2.224 140 Y HA 0.120 4.670 4.550 0.000 0.000 0.289 140 Y C 1.822 177.842 175.900 0.200 0.000 1.146 140 Y CA 1.487 59.673 58.100 0.144 0.000 1.182 140 Y CB -0.067 38.432 38.460 0.065 0.000 0.983 140 Y HN 0.281 nan 8.280 nan 0.000 0.524 141 L N -1.240 120.073 121.223 0.150 0.000 2.609 141 L HA 0.153 4.493 4.340 0.000 0.000 0.230 141 L C 0.142 177.025 176.870 0.022 0.000 1.064 141 L CA -0.010 54.867 54.840 0.061 0.000 0.873 141 L CB 0.029 42.157 42.059 0.115 0.000 1.139 141 L HN -0.002 nan 8.230 nan 0.000 0.490 142 N N 0.010 118.741 118.700 0.053 0.000 2.430 142 N HA 0.083 4.823 4.740 0.000 0.000 0.298 142 N C -0.705 174.842 175.510 0.061 0.000 1.130 142 N CA -0.482 52.598 53.050 0.050 0.000 0.894 142 N CB 1.307 39.839 38.487 0.075 0.000 1.209 142 N HN -0.096 nan 8.380 nan 0.000 0.503 143 D N 3.064 123.518 120.400 0.089 0.000 2.551 143 D HA 0.059 4.699 4.640 0.000 0.000 0.223 143 D C 1.159 177.553 176.300 0.156 0.000 1.144 143 D CA -0.014 54.062 54.000 0.127 0.000 1.025 143 D CB -0.657 40.268 40.800 0.208 0.000 1.085 143 D HN 0.617 nan 8.370 nan 0.000 0.506 144 I N 2.361 122.986 120.570 0.092 0.000 2.361 144 I HA -0.219 3.951 4.170 0.000 0.000 0.251 144 I C 1.974 178.098 176.117 0.013 0.000 1.133 144 I CA 0.749 62.088 61.300 0.065 0.000 1.413 144 I CB 0.156 38.194 38.000 0.063 0.000 1.073 144 I HN 0.293 nan 8.210 nan 0.000 0.424 145 R N 0.244 120.749 120.500 0.009 0.000 2.159 145 R HA -0.130 4.210 4.340 0.000 0.000 0.237 145 R C 2.133 178.382 176.300 -0.085 0.000 1.131 145 R CA 1.219 57.307 56.100 -0.021 0.000 0.982 145 R CB -0.615 29.683 30.300 -0.004 0.000 0.868 145 R HN 0.481 nan 8.270 nan 0.000 0.453 146 G N 0.353 109.062 108.800 -0.152 0.000 2.534 146 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 146 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 146 G C 0.137 174.692 174.900 -0.576 0.000 1.128 146 G CA -0.318 44.528 45.100 -0.424 0.000 0.784 146 G HN 0.255 nan 8.290 nan 0.000 0.542 147 R N -0.020 120.272 120.500 -0.347 0.000 3.127 147 R HA -0.167 4.173 4.340 0.000 0.000 0.247 147 R C 0.344 176.510 176.300 -0.224 0.000 0.896 147 R CA 0.366 56.348 56.100 -0.197 0.000 0.624 147 R CB -1.595 28.635 30.300 -0.117 0.000 1.154 147 R HN 0.536 nan 8.270 nan 0.000 0.474 148 H N -1.038 118.060 119.070 0.046 0.000 2.547 148 H HA 0.033 4.589 4.556 0.000 0.000 0.272 148 H C 1.030 176.434 175.328 0.126 0.000 0.989 148 H CA 0.637 56.726 56.048 0.068 0.000 1.214 148 H CB 0.437 30.232 29.762 0.056 0.000 1.389 148 H HN 0.046 nan 8.280 nan 0.000 0.577 149 V N 2.875 122.903 119.914 0.191 0.000 2.637 149 V HA 0.030 4.150 4.120 0.000 0.000 0.296 149 V C 0.500 176.678 176.094 0.139 0.000 1.046 149 V CA 0.121 62.571 62.300 0.251 0.000 1.066 149 V CB 1.039 32.955 31.823 0.155 0.000 0.968 149 V HN 0.209 nan 8.190 nan 0.000 0.483 150 K N 4.246 124.678 120.400 0.053 0.000 2.259 150 K HA 0.447 4.767 4.320 0.000 0.000 0.249 150 K C 1.041 177.521 176.600 -0.199 0.000 0.942 150 K CA -0.936 55.216 56.287 -0.225 0.000 0.816 150 K CB 2.225 34.430 32.500 -0.492 0.000 1.155 150 K HN 0.609 nan 8.250 nan 0.000 0.428 151 R N 0.792 121.220 120.500 -0.121 0.000 2.139 151 R HA -0.220 4.120 4.340 0.000 0.000 0.243 151 R C 0.599 176.862 176.300 -0.063 0.000 1.145 151 R CA 1.722 57.783 56.100 -0.065 0.000 0.976 151 R CB -0.303 29.968 30.300 -0.048 0.000 0.866 151 R HN 0.562 nan 8.270 nan 0.000 0.449 152 E N 0.647 120.770 120.200 -0.128 0.000 2.150 152 E HA -0.110 4.240 4.350 0.000 0.000 0.193 152 E C 1.736 178.346 176.600 0.016 0.000 0.985 152 E CA 1.339 57.697 56.400 -0.069 0.000 0.814 152 E CB -0.263 29.382 29.700 -0.092 0.000 0.752 152 E HN 0.652 nan 8.360 nan 0.000 0.466 153 H N -0.706 118.369 119.070 0.010 0.000 2.421 153 H HA -0.086 4.470 4.556 0.000 0.000 0.298 153 H C 1.888 177.213 175.328 -0.006 0.000 1.087 153 H CA 0.962 57.015 56.048 0.009 0.000 1.330 153 H CB 0.198 29.970 29.762 0.018 0.000 1.388 153 H HN 0.006 nan 8.280 nan 0.000 0.526 154 V N 0.303 120.279 119.914 0.104 0.000 2.307 154 V HA -0.217 3.903 4.120 0.000 0.000 0.245 154 V C 2.418 178.499 176.094 -0.022 0.000 1.045 154 V CA 1.378 63.695 62.300 0.027 0.000 1.024 154 V CB -0.385 31.445 31.823 0.010 0.000 0.651 154 V HN 0.258 nan 8.190 nan 0.000 0.449 155 V N 0.125 120.041 119.914 0.002 0.000 2.407 155 V HA -0.300 3.820 4.120 0.000 0.000 0.248 155 V C 2.423 178.502 176.094 -0.026 0.000 1.055 155 V CA 2.337 64.635 62.300 -0.005 0.000 1.049 155 V CB -0.620 31.241 31.823 0.063 0.000 0.662 155 V HN 0.680 nan 8.190 nan 0.000 0.455 156 E N 0.463 120.673 120.200 0.017 0.000 2.031 156 E HA -0.223 4.127 4.350 0.000 0.000 0.193 156 E C 2.307 178.898 176.600 -0.016 0.000 0.994 156 E CA 1.357 57.770 56.400 0.022 0.000 0.800 156 E CB -0.302 29.441 29.700 0.073 0.000 0.752 156 E HN 0.519 nan 8.360 nan 0.000 0.447 157 A N 1.243 124.053 122.820 -0.016 0.000 1.927 157 A HA -0.231 4.089 4.320 0.000 0.000 0.220 157 A C 2.197 179.711 177.584 -0.117 0.000 1.185 157 A CA 1.788 53.795 52.037 -0.050 0.000 0.639 157 A CB -0.845 18.132 19.000 -0.038 0.000 0.820 157 A HN 0.397 nan 8.150 nan 0.000 0.451 158 I N -0.818 119.648 120.570 -0.172 0.000 2.226 158 I HA -0.274 3.896 4.170 0.000 0.000 0.245 158 I C 2.364 178.352 176.117 -0.215 0.000 1.100 158 I CA 1.756 62.887 61.300 -0.282 0.000 1.374 158 I CB -0.266 37.411 38.000 -0.538 0.000 1.057 158 I HN 0.302 nan 8.210 nan 0.000 0.413 159 K N 0.404 120.722 120.400 -0.136 0.000 2.296 159 K HA -0.025 4.295 4.320 0.000 0.000 0.200 159 K C 2.003 178.582 176.600 -0.035 0.000 1.048 159 K CA 0.664 56.917 56.287 -0.057 0.000 0.966 159 K CB 0.005 32.504 32.500 -0.002 0.000 0.754 159 K HN 0.288 nan 8.250 nan 0.000 0.466 160 R N 0.787 121.262 120.500 -0.042 0.000 2.275 160 R HA 0.149 4.489 4.340 0.000 0.000 0.199 160 R C 0.410 176.687 176.300 -0.038 0.000 0.989 160 R CA -0.080 56.007 56.100 -0.022 0.000 1.016 160 R CB 0.126 30.420 30.300 -0.009 0.000 0.918 160 R HN 0.031 nan 8.270 nan 0.000 0.473 161 A N 2.134 124.907 122.820 -0.078 0.000 2.584 161 A HA -0.053 4.267 4.320 0.000 0.000 0.239 161 A C -0.298 177.265 177.584 -0.034 0.000 1.043 161 A CA 0.526 52.506 52.037 -0.095 0.000 0.756 161 A CB -0.020 18.906 19.000 -0.124 0.000 0.963 161 A HN 0.258 nan 8.150 nan 0.000 0.511 162 D N 0.351 120.748 120.400 -0.004 0.000 2.596 162 D HA 0.471 5.111 4.640 0.000 0.000 0.262 162 D C 0.646 177.016 176.300 0.118 0.000 1.210 162 D CA -0.466 53.566 54.000 0.054 0.000 0.873 162 D CB 0.967 41.806 40.800 0.066 0.000 1.408 162 D HN 0.336 nan 8.370 nan 0.000 0.441 163 E N -0.271 120.002 120.200 0.121 0.000 2.072 163 E HA 0.047 4.397 4.350 0.000 0.000 0.191 163 E C -0.233 176.503 176.600 0.226 0.000 0.985 163 E CA 0.838 57.334 56.400 0.160 0.000 0.801 163 E CB -0.009 29.750 29.700 0.099 0.000 0.750 163 E HN 0.327 nan 8.360 nan 0.000 0.452 164 D N -0.440 120.049 120.400 0.148 0.000 2.274 164 D HA 0.283 4.923 4.640 0.000 0.000 0.239 164 D C -1.159 175.231 176.300 0.151 0.000 1.104 164 D CA -0.598 53.438 54.000 0.061 0.000 0.840 164 D CB 0.331 41.138 40.800 0.012 0.000 1.100 164 D HN -0.082 nan 8.370 nan 0.000 0.477 165 F N 0.342 120.316 119.950 0.041 0.000 2.588 165 F HA 0.576 5.103 4.527 0.000 0.000 0.310 165 F C -0.075 175.803 175.800 0.130 0.000 1.082 165 F CA -1.218 56.827 58.000 0.075 0.000 0.929 165 F CB 0.845 39.859 39.000 0.024 0.000 1.254 165 F HN 0.075 nan 8.300 nan 0.000 0.455 166 E N 1.472 121.855 120.200 0.306 0.000 2.373 166 E HA 0.314 4.664 4.350 0.000 0.000 0.263 166 E C -0.780 175.949 176.600 0.214 0.000 1.073 166 E CA -0.500 55.989 56.400 0.149 0.000 0.894 166 E CB 1.173 30.940 29.700 0.111 0.000 1.008 166 E HN 0.698 nan 8.360 nan 0.000 0.420 167 E N -0.361 119.882 120.200 0.072 0.000 2.334 167 E HA 0.564 4.914 4.350 0.000 0.000 0.256 167 E C 0.127 176.736 176.600 0.015 0.000 0.958 167 E CA -0.401 56.052 56.400 0.089 0.000 0.821 167 E CB 1.782 31.525 29.700 0.071 0.000 1.269 167 E HN 0.628 nan 8.360 nan 0.000 0.413 168 G N 0.495 109.308 108.800 0.023 0.000 2.481 168 G HA2 -0.183 3.777 3.960 0.000 0.000 0.230 168 G HA3 -0.183 3.777 3.960 0.000 0.000 0.230 168 G C -0.391 174.499 174.900 -0.017 0.000 1.210 168 G CA -0.318 44.786 45.100 0.006 0.000 0.936 168 G HN 0.752 nan 8.290 nan 0.000 0.583 169 A N 0.493 123.302 122.820 -0.019 0.000 3.037 169 A HA 0.661 4.981 4.320 0.000 0.000 0.272 169 A C 0.605 178.150 177.584 -0.065 0.000 1.723 169 A CA 1.002 53.024 52.037 -0.025 0.000 1.413 169 A CB -1.297 17.701 19.000 -0.002 0.000 1.112 169 A HN 2.309 nan 8.150 nan 0.000 0.606 170 V N -2.025 117.810 119.914 -0.132 0.000 3.114 170 V HA 0.956 5.076 4.120 0.000 0.000 0.308 170 V C 0.733 176.654 176.094 -0.289 0.000 1.168 170 V CA -0.190 61.978 62.300 -0.219 0.000 1.015 170 V CB 0.791 32.419 31.823 -0.326 0.000 1.050 170 V HN 2.075 nan 8.190 nan 0.000 0.433 171 G N 1.790 110.473 108.800 -0.194 0.000 2.611 171 G HA2 -0.077 3.883 3.960 0.000 0.000 0.301 171 G HA3 -0.077 3.883 3.960 0.000 0.000 0.301 171 G C 1.142 176.046 174.900 0.007 0.000 1.233 171 G CA 1.490 46.579 45.100 -0.017 0.000 0.993 171 G HN 2.390 nan 8.290 nan 0.000 0.553 172 A N -0.221 122.633 122.820 0.057 0.000 2.121 172 A HA 0.373 4.693 4.320 0.000 0.000 0.218 172 A C 2.599 180.203 177.584 0.034 0.000 1.154 172 A CA 2.185 54.251 52.037 0.048 0.000 0.679 172 A CB -0.673 18.363 19.000 0.061 0.000 0.795 172 A HN 2.095 nan 8.150 nan 0.000 0.458 173 G N -1.797 107.009 108.800 0.010 0.000 2.985 173 G HA2 0.109 4.069 3.960 0.000 0.000 0.209 173 G HA3 0.109 4.069 3.960 0.000 0.000 0.209 173 G C 1.244 176.147 174.900 0.004 0.000 1.165 173 G CA 1.023 46.132 45.100 0.014 0.000 0.776 173 G HN 0.360 nan 8.290 nan 0.000 0.541 174 T N 0.943 115.489 114.554 -0.013 0.000 2.620 174 T HA -0.167 4.183 4.350 0.000 0.000 0.267 174 T C 2.088 176.797 174.700 0.015 0.000 1.044 174 T CA 1.753 63.846 62.100 -0.012 0.000 1.161 174 T CB -0.240 68.618 68.868 -0.017 0.000 0.862 174 T HN 0.347 nan 8.240 nan 0.000 0.438 175 G N 0.631 109.451 108.800 0.033 0.000 3.605 175 G HA2 0.379 4.339 3.960 0.000 0.000 0.277 175 G HA3 0.379 4.339 3.960 0.000 0.000 0.277 175 G C 0.170 175.117 174.900 0.079 0.000 1.093 175 G CA -0.396 44.738 45.100 0.056 0.000 0.821 175 G HN 0.192 nan 8.290 nan 0.000 0.532 176 M N 0.950 120.589 119.600 0.065 0.000 2.255 176 M HA 0.430 4.910 4.480 0.000 0.000 0.336 176 M C -0.082 176.254 176.300 0.060 0.000 1.135 176 M CA -0.135 55.204 55.300 0.065 0.000 1.145 176 M CB 1.089 33.722 32.600 0.055 0.000 1.473 176 M HN -0.109 nan 8.290 nan 0.000 0.462 177 S N 1.209 116.927 115.700 0.030 0.000 2.500 177 S HA 0.875 5.345 4.470 0.000 0.000 0.301 177 S C -0.815 173.724 174.600 -0.103 0.000 1.092 177 S CA -0.832 57.358 58.200 -0.016 0.000 1.030 177 S CB 1.955 65.111 63.200 -0.073 0.000 1.031 177 S HN 0.748 nan 8.310 nan 0.000 0.483 178 A N 1.433 124.187 122.820 -0.109 0.000 2.427 178 A HA 0.766 5.086 4.320 0.000 0.000 0.298 178 A C -0.517 176.980 177.584 -0.145 0.000 1.036 178 A CA -0.730 51.105 52.037 -0.337 0.000 0.701 178 A CB -0.018 18.782 19.000 -0.334 0.000 1.250 178 A HN 0.889 nan 8.150 nan 0.000 0.412 179 F N 0.333 120.162 119.950 -0.201 0.000 3.093 179 F HA -0.257 4.270 4.527 0.000 0.000 0.283 179 F C 0.913 176.599 175.800 -0.189 0.000 0.848 179 F CA 1.661 59.600 58.000 -0.102 0.000 1.059 179 F CB -2.193 36.831 39.000 0.039 0.000 1.191 179 F HN 0.917 nan 8.300 nan 0.000 0.514 180 E N -3.217 116.902 120.200 -0.136 0.000 2.694 180 E HA -0.241 4.109 4.350 0.000 0.000 0.272 180 E C -0.027 176.372 176.600 -0.336 0.000 1.040 180 E CA 0.874 57.113 56.400 -0.268 0.000 0.809 180 E CB -1.344 28.173 29.700 -0.305 0.000 1.389 180 E HN 0.444 nan 8.360 nan 0.000 0.413 181 F N -0.161 119.823 119.950 0.057 0.000 2.740 181 F HA 0.491 5.018 4.527 0.000 0.000 0.357 181 F C 0.533 176.374 175.800 0.068 0.000 1.141 181 F CA -1.153 56.908 58.000 0.102 0.000 1.044 181 F CB 0.675 39.728 39.000 0.088 0.000 1.430 181 F HN -0.306 nan 8.300 nan 0.000 0.518 182 K N 0.638 121.231 120.400 0.322 0.000 2.368 182 K HA 0.527 4.847 4.320 0.000 0.000 0.282 182 K C -0.039 176.639 176.600 0.130 0.000 1.035 182 K CA 0.163 56.554 56.287 0.173 0.000 0.973 182 K CB 0.415 32.995 32.500 0.132 0.000 0.957 182 K HN 0.712 nan 8.250 nan 0.000 0.474 183 G N 1.065 109.916 108.800 0.084 0.000 2.971 183 G HA2 0.762 4.722 3.960 0.000 0.000 0.235 183 G HA3 0.762 4.722 3.960 0.000 0.000 0.235 183 G C -0.185 174.747 174.900 0.054 0.000 1.351 183 G CA -0.376 44.759 45.100 0.059 0.000 1.039 183 G HN 0.921 nan 8.290 nan 0.000 0.563 184 G N -1.504 107.330 108.800 0.056 0.000 2.291 184 G HA2 0.298 4.258 3.960 0.000 0.000 0.249 184 G HA3 0.298 4.258 3.960 0.000 0.000 0.249 184 G C -1.408 173.533 174.900 0.067 0.000 1.340 184 G CA -0.530 44.599 45.100 0.048 0.000 1.017 184 G HN 0.698 nan 8.290 nan 0.000 0.470 185 I N 2.135 122.739 120.570 0.058 0.000 2.529 185 I HA 0.565 4.735 4.170 0.000 0.000 0.284 185 I C 1.078 177.275 176.117 0.133 0.000 1.082 185 I CA 0.924 62.290 61.300 0.110 0.000 1.406 185 I CB 1.097 39.179 38.000 0.137 0.000 1.405 185 I HN 1.007 nan 8.210 nan 0.000 0.548 186 G N 3.085 111.981 108.800 0.159 0.000 2.667 186 G HA2 0.685 4.645 3.960 0.000 0.000 0.298 186 G HA3 0.685 4.645 3.960 0.000 0.000 0.298 186 G C -1.518 173.494 174.900 0.186 0.000 1.377 186 G CA -0.432 44.757 45.100 0.149 0.000 0.964 186 G HN 0.562 nan 8.290 nan 0.000 0.493 187 S N -1.086 114.718 115.700 0.173 0.000 2.550 187 S HA 0.921 5.392 4.470 0.000 0.000 0.270 187 S C -0.667 174.004 174.600 0.118 0.000 1.145 187 S CA 0.303 58.620 58.200 0.195 0.000 0.852 187 S CB 1.693 65.125 63.200 0.386 0.000 1.119 187 S HN 2.128 nan 8.310 nan 0.000 0.465 188 A N 1.486 124.371 122.820 0.109 0.000 2.586 188 A HA 0.908 5.228 4.320 0.000 0.000 0.290 188 A C -0.933 176.692 177.584 0.069 0.000 1.086 188 A CA -0.193 51.887 52.037 0.073 0.000 0.665 188 A CB 1.095 20.132 19.000 0.061 0.000 1.279 188 A HN 1.775 nan 8.150 nan 0.000 0.423 189 S N 0.125 115.858 115.700 0.054 0.000 2.579 189 S HA 0.925 5.395 4.470 0.000 0.000 0.272 189 S C -1.309 173.317 174.600 0.043 0.000 1.141 189 S CA -0.941 57.285 58.200 0.044 0.000 0.843 189 S CB 1.856 65.082 63.200 0.044 0.000 1.122 189 S HN 0.855 nan 8.310 nan 0.000 0.468 190 R N 0.721 121.239 120.500 0.029 0.000 2.725 190 R HA 0.572 4.913 4.340 0.000 0.000 0.277 190 R C -1.366 174.928 176.300 -0.011 0.000 0.987 190 R CA -0.751 55.370 56.100 0.035 0.000 0.901 190 R CB 1.526 31.854 30.300 0.047 0.000 1.207 190 R HN 0.712 nan 8.270 nan 0.000 0.463 191 I N 2.829 123.399 120.570 -0.000 0.000 2.404 191 I HA 0.409 4.579 4.170 0.000 0.000 0.293 191 I C 0.223 176.286 176.117 -0.090 0.000 0.992 191 I CA -0.903 60.382 61.300 -0.025 0.000 1.149 191 I CB 1.650 39.656 38.000 0.010 0.000 1.315 191 I HN 0.338 nan 8.210 nan 0.000 0.446 192 V N 2.842 122.674 119.914 -0.137 0.000 2.709 192 V HA 0.608 4.729 4.120 0.000 0.000 0.308 192 V C -0.590 175.471 176.094 -0.054 0.000 1.062 192 V CA -0.731 61.434 62.300 -0.225 0.000 0.901 192 V CB 2.182 33.700 31.823 -0.509 0.000 1.003 192 V HN 0.860 nan 8.190 nan 0.000 0.425 193 E N 3.788 123.983 120.200 -0.009 0.000 2.174 193 E HA 0.661 5.011 4.350 0.000 0.000 0.282 193 E C -1.267 175.361 176.600 0.046 0.000 0.992 193 E CA -0.753 55.653 56.400 0.009 0.000 0.803 193 E CB 1.515 31.223 29.700 0.013 0.000 1.090 193 E HN 0.826 nan 8.360 nan 0.000 0.396 194 I N 4.585 125.209 120.570 0.090 0.000 2.468 194 I HA 0.150 4.320 4.170 0.000 0.000 0.284 194 I C -0.635 175.542 176.117 0.100 0.000 1.038 194 I CA -0.593 60.776 61.300 0.114 0.000 1.083 194 I CB 1.643 39.748 38.000 0.175 0.000 1.223 194 I HN 0.622 nan 8.210 nan 0.000 0.443 195 E N 4.660 124.890 120.200 0.049 0.000 2.271 195 E HA -0.215 4.136 4.350 0.000 0.000 0.223 195 E C 0.977 177.584 176.600 0.013 0.000 1.223 195 E CA 1.054 57.474 56.400 0.032 0.000 0.704 195 E CB -1.343 28.382 29.700 0.041 0.000 1.194 195 E HN 1.198 nan 8.360 nan 0.000 0.375 196 G N -0.327 108.472 108.800 -0.002 0.000 2.166 196 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 196 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 196 G C 0.220 175.082 174.900 -0.063 0.000 0.986 196 G CA 1.148 46.234 45.100 -0.024 0.000 0.683 196 G HN 0.384 nan 8.290 nan 0.000 0.527 197 K N 0.330 120.672 120.400 -0.098 0.000 2.443 197 K HA 0.629 4.949 4.320 0.000 0.000 0.252 197 K C -0.207 176.163 176.600 -0.384 0.000 0.933 197 K CA -0.871 55.264 56.287 -0.252 0.000 0.792 197 K CB 1.015 33.331 32.500 -0.306 0.000 1.185 197 K HN 0.105 nan 8.250 nan 0.000 0.425 198 K N 3.275 123.434 120.400 -0.402 0.000 2.183 198 K HA 0.333 4.653 4.320 0.000 0.000 0.274 198 K C -0.951 175.357 176.600 -0.486 0.000 1.009 198 K CA -0.635 55.459 56.287 -0.322 0.000 0.888 198 K CB 0.863 33.269 32.500 -0.157 0.000 1.078 198 K HN 0.445 nan 8.250 nan 0.000 0.459 199 Y N -0.114 120.149 120.300 -0.061 0.000 2.562 199 Y HA 0.325 4.875 4.550 0.000 0.000 0.343 199 Y C 0.358 176.214 175.900 -0.074 0.000 1.025 199 Y CA -0.790 57.272 58.100 -0.064 0.000 1.082 199 Y CB 2.285 40.698 38.460 -0.078 0.000 1.264 199 Y HN 0.412 nan 8.280 nan 0.000 0.478 200 T N 1.897 116.518 114.554 0.112 0.000 2.888 200 T HA 0.654 5.004 4.350 0.000 0.000 0.284 200 T C -1.195 173.507 174.700 0.003 0.000 1.017 200 T CA -0.678 61.442 62.100 0.034 0.000 1.022 200 T CB 1.378 70.262 68.868 0.027 0.000 1.013 200 T HN 0.314 nan 8.240 nan 0.000 0.465 201 V N 2.142 122.041 119.914 -0.024 0.000 2.482 201 V HA 0.747 4.867 4.120 0.000 0.000 0.295 201 V C 0.425 176.502 176.094 -0.029 0.000 1.026 201 V CA -0.631 61.641 62.300 -0.047 0.000 0.856 201 V CB 1.653 33.441 31.823 -0.058 0.000 1.001 201 V HN 1.062 nan 8.190 nan 0.000 0.424 202 G N 2.976 111.749 108.800 -0.045 0.000 2.511 202 G HA2 0.890 4.850 3.960 0.000 0.000 0.318 202 G HA3 0.890 4.850 3.960 0.000 0.000 0.318 202 G C -0.958 173.931 174.900 -0.018 0.000 1.210 202 G CA -0.372 44.723 45.100 -0.008 0.000 0.969 202 G HN 1.165 nan 8.290 nan 0.000 0.484 203 A N 0.231 123.069 122.820 0.030 0.000 2.488 203 A HA 0.717 5.037 4.320 0.000 0.000 0.298 203 A C -1.458 176.175 177.584 0.082 0.000 1.044 203 A CA -0.509 51.548 52.037 0.034 0.000 0.693 203 A CB 1.685 20.705 19.000 0.034 0.000 1.272 203 A HN 1.244 nan 8.150 nan 0.000 0.402 204 L N 3.343 124.608 121.223 0.069 0.000 2.385 204 L HA 0.864 5.204 4.340 0.000 0.000 0.273 204 L C -0.870 176.050 176.870 0.084 0.000 0.990 204 L CA -0.814 54.083 54.840 0.096 0.000 0.821 204 L CB 1.853 43.932 42.059 0.034 0.000 1.279 204 L HN 0.899 nan 8.230 nan 0.000 0.412 205 V N 2.590 122.570 119.914 0.109 0.000 2.960 205 V HA 0.665 4.785 4.120 0.000 0.000 0.315 205 V C -1.176 174.985 176.094 0.112 0.000 1.087 205 V CA -0.879 61.483 62.300 0.104 0.000 0.982 205 V CB 1.954 33.849 31.823 0.121 0.000 1.039 205 V HN 0.723 nan 8.190 nan 0.000 0.437 206 L N 3.635 124.921 121.223 0.105 0.000 2.401 206 L HA 0.694 5.034 4.340 0.000 0.000 0.263 206 L C 0.223 177.170 176.870 0.128 0.000 1.004 206 L CA -0.022 54.879 54.840 0.102 0.000 0.881 206 L CB 1.210 43.317 42.059 0.080 0.000 1.219 206 L HN 1.041 nan 8.230 nan 0.000 0.441 207 S N 2.485 118.272 115.700 0.145 0.000 2.537 207 S HA 0.554 5.025 4.470 0.000 0.000 0.275 207 S C 0.173 174.838 174.600 0.108 0.000 1.272 207 S CA -0.452 57.863 58.200 0.192 0.000 1.050 207 S CB 1.022 64.314 63.200 0.153 0.000 0.961 207 S HN 0.705 nan 8.310 nan 0.000 0.496 208 N N 1.370 120.164 118.700 0.157 0.000 2.570 208 N HA 0.284 5.024 4.740 0.000 0.000 0.261 208 N C -1.233 174.318 175.510 0.068 0.000 1.540 208 N CA -0.524 52.558 53.050 0.053 0.000 0.959 208 N CB 0.234 38.770 38.487 0.081 0.000 1.449 208 N HN 0.695 nan 8.380 nan 0.000 0.519 209 F N -1.226 118.600 119.950 -0.207 0.000 2.692 209 F HA 0.928 5.455 4.527 0.000 0.000 0.320 209 F C 0.381 175.906 175.800 -0.457 0.000 1.123 209 F CA -0.397 57.458 58.000 -0.242 0.000 0.961 209 F CB 0.806 39.684 39.000 -0.203 0.000 1.383 209 F HN 0.121 nan 8.300 nan 0.000 0.483 210 G N 1.559 110.253 108.800 -0.176 0.000 2.767 210 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 210 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 210 G C -1.235 173.635 174.900 -0.050 0.000 1.213 210 G CA -0.898 44.083 45.100 -0.199 0.000 0.803 210 G HN 0.921 nan 8.290 nan 0.000 0.603 211 R N 0.937 121.564 120.500 0.210 0.000 2.500 211 R HA 0.514 4.854 4.340 0.000 0.000 0.277 211 R C 1.638 178.045 176.300 0.179 0.000 1.026 211 R CA -0.480 55.690 56.100 0.116 0.000 1.058 211 R CB 0.816 31.172 30.300 0.093 0.000 1.078 211 R HN 0.641 nan 8.270 nan 0.000 0.509 212 R N 2.207 122.744 120.500 0.061 0.000 2.162 212 R HA -0.245 4.095 4.340 0.000 0.000 0.245 212 R C 1.442 177.821 176.300 0.132 0.000 1.129 212 R CA 2.488 58.619 56.100 0.052 0.000 0.940 212 R CB -0.370 29.886 30.300 -0.073 0.000 0.875 212 R HN 0.764 nan 8.270 nan 0.000 0.437 213 E N -0.017 120.242 120.200 0.099 0.000 2.472 213 E HA -0.155 4.195 4.350 0.000 0.000 0.200 213 E C 0.643 177.327 176.600 0.140 0.000 1.046 213 E CA 1.084 57.540 56.400 0.093 0.000 0.871 213 E CB -0.205 29.529 29.700 0.058 0.000 0.806 213 E HN 0.496 nan 8.360 nan 0.000 0.533 214 D N 0.999 121.556 120.400 0.262 0.000 2.194 214 D HA -0.029 4.611 4.640 0.000 0.000 0.204 214 D C 0.832 177.276 176.300 0.241 0.000 0.964 214 D CA -0.001 54.232 54.000 0.389 0.000 0.846 214 D CB -0.248 40.933 40.800 0.635 0.000 0.962 214 D HN 0.144 nan 8.370 nan 0.000 0.490 215 L N 2.052 123.251 121.223 -0.041 0.000 2.737 215 L HA -0.061 4.279 4.340 0.000 0.000 0.279 215 L C -0.494 176.163 176.870 -0.355 0.000 1.200 215 L CA 0.788 55.198 54.840 -0.717 0.000 0.952 215 L CB -0.288 41.326 42.059 -0.742 0.000 1.240 215 L HN -0.189 nan 8.230 nan 0.000 0.486 216 T N 7.276 121.636 114.554 -0.323 0.000 2.809 216 T HA 0.577 4.927 4.350 0.000 0.000 0.284 216 T C -0.089 174.498 174.700 -0.188 0.000 0.992 216 T CA -0.242 61.751 62.100 -0.180 0.000 0.957 216 T CB 0.723 69.551 68.868 -0.068 0.000 0.942 216 T HN 0.424 nan 8.240 nan 0.000 0.439 217 I N 2.427 122.884 120.570 -0.187 0.000 2.411 217 I HA 0.485 4.655 4.170 0.000 0.000 0.284 217 I C 0.721 176.766 176.117 -0.119 0.000 1.012 217 I CA -0.930 60.277 61.300 -0.154 0.000 1.119 217 I CB 1.349 39.241 38.000 -0.181 0.000 1.261 217 I HN 0.904 nan 8.210 nan 0.000 0.448 218 A N 4.704 127.476 122.820 -0.080 0.000 2.791 218 A HA -0.116 4.204 4.320 0.000 0.000 0.292 218 A C 1.476 179.020 177.584 -0.066 0.000 1.487 218 A CA 1.022 53.023 52.037 -0.059 0.000 0.760 218 A CB -1.841 17.127 19.000 -0.054 0.000 1.031 218 A HN 1.815 nan 8.150 nan 0.000 0.503 219 G N -3.700 105.057 108.800 -0.072 0.000 2.205 219 G HA2 -0.066 3.894 3.960 0.000 0.000 0.261 219 G HA3 -0.066 3.894 3.960 0.000 0.000 0.261 219 G C 0.456 175.282 174.900 -0.123 0.000 0.980 219 G CA 0.545 45.603 45.100 -0.070 0.000 0.632 219 G HN 1.873 nan 8.290 nan 0.000 0.533 220 V N 2.773 122.576 119.914 -0.185 0.000 2.498 220 V HA 0.421 4.541 4.120 0.000 0.000 0.279 220 V C -1.086 174.804 176.094 -0.339 0.000 1.048 220 V CA -0.891 61.199 62.300 -0.350 0.000 0.967 220 V CB 1.547 33.139 31.823 -0.384 0.000 0.988 220 V HN 0.200 nan 8.190 nan 0.000 0.473 221 P HA 0.100 nan 4.420 nan 0.000 0.225 221 P C 0.974 178.139 177.300 -0.225 0.000 1.768 221 P CA 0.078 63.034 63.100 -0.240 0.000 0.943 221 P CB 0.455 32.058 31.700 -0.162 0.000 1.936 222 V N 1.219 120.989 119.914 -0.239 0.000 2.469 222 V HA -0.193 3.927 4.120 0.000 0.000 0.251 222 V C 2.781 178.814 176.094 -0.102 0.000 1.064 222 V CA 2.579 64.766 62.300 -0.189 0.000 1.066 222 V CB -1.490 30.195 31.823 -0.229 0.000 0.667 222 V HN 0.343 nan 8.190 nan 0.000 0.461 223 G N -0.065 108.679 108.800 -0.094 0.000 2.459 223 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 223 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 223 G C 1.561 176.481 174.900 0.034 0.000 1.183 223 G CA 0.989 46.087 45.100 -0.003 0.000 0.776 223 G HN 0.473 nan 8.290 nan 0.000 0.552 224 L N 0.264 121.497 121.223 0.016 0.000 2.141 224 L HA -0.014 4.326 4.340 0.000 0.000 0.209 224 L C 2.741 179.644 176.870 0.055 0.000 1.094 224 L CA 0.761 55.624 54.840 0.038 0.000 0.763 224 L CB -0.250 41.830 42.059 0.035 0.000 0.908 224 L HN 0.172 nan 8.230 nan 0.000 0.437 225 E N 0.099 120.324 120.200 0.042 0.000 2.347 225 E HA -0.038 4.312 4.350 0.000 0.000 0.196 225 E C 1.389 178.045 176.600 0.093 0.000 1.008 225 E CA 0.805 57.247 56.400 0.071 0.000 0.852 225 E CB 0.226 29.960 29.700 0.057 0.000 0.783 225 E HN 0.495 nan 8.360 nan 0.000 0.505 226 L N 0.144 121.427 121.223 0.100 0.000 3.202 226 L HA 0.199 4.539 4.340 0.000 0.000 0.278 226 L C 1.474 178.464 176.870 0.200 0.000 1.268 226 L CA -0.181 54.773 54.840 0.189 0.000 1.034 226 L CB 0.418 42.575 42.059 0.163 0.000 1.407 226 L HN -0.138 nan 8.230 nan 0.000 0.581 227 K N 0.887 121.363 120.400 0.127 0.000 2.034 227 K HA -0.189 4.131 4.320 0.000 0.000 0.214 227 K C 0.892 177.539 176.600 0.079 0.000 1.051 227 K CA 2.113 58.449 56.287 0.081 0.000 0.931 227 K CB -0.141 32.395 32.500 0.059 0.000 0.715 227 K HN 0.431 nan 8.250 nan 0.000 0.446 228 N N -0.513 118.246 118.700 0.099 0.000 2.313 228 N HA -0.025 4.715 4.740 0.000 0.000 0.207 228 N C -0.732 174.817 175.510 0.065 0.000 1.141 228 N CA -0.407 52.678 53.050 0.058 0.000 0.830 228 N CB 0.195 38.699 38.487 0.029 0.000 1.008 228 N HN 0.226 nan 8.380 nan 0.000 0.481 229 W N 3.011 124.285 121.300 -0.044 0.000 2.238 229 W HA 0.199 4.859 4.660 0.000 0.000 0.321 229 W C -2.283 174.153 176.519 -0.138 0.000 1.293 229 W CA -1.759 55.550 57.345 -0.060 0.000 1.204 229 W CB 0.553 30.041 29.460 0.045 0.000 1.167 229 W HN 0.030 nan 8.180 nan 0.000 0.553 230 P HA 0.027 nan 4.420 nan 0.000 0.270 230 P C 0.387 177.618 177.300 -0.115 0.000 1.216 230 P CA 2.161 65.041 63.100 -0.368 0.000 0.788 230 P CB 0.305 31.590 31.700 -0.692 0.000 0.883 231 G N -0.767 108.109 108.800 0.127 0.000 2.157 231 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 231 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 231 G C 0.205 175.160 174.900 0.092 0.000 0.979 231 G CA -0.379 44.923 45.100 0.336 0.000 0.650 231 G HN 0.540 nan 8.290 nan 0.000 0.529 232 R N 0.202 120.699 120.500 -0.005 0.000 2.641 232 R HA 0.541 4.881 4.340 0.000 0.000 0.269 232 R C 0.777 177.033 176.300 -0.074 0.000 1.074 232 R CA 0.885 56.935 56.100 -0.084 0.000 1.133 232 R CB 0.819 31.071 30.300 -0.079 0.000 1.029 232 R HN 1.251 nan 8.270 nan 0.000 0.488 240 I N 0.569 121.151 120.570 0.020 0.000 2.741 240 I HA 0.485 4.655 4.170 0.000 0.000 0.288 240 I C -2.217 173.900 176.117 0.000 0.000 1.482 240 I CA -0.959 60.361 61.300 0.032 0.000 1.050 240 I CB 1.315 39.287 38.000 -0.048 0.000 1.388 240 I HN 0.783 nan 8.210 nan 0.000 0.428 241 I N 7.397 127.986 120.570 0.033 0.000 2.404 241 I HA 0.461 4.631 4.170 0.000 0.000 0.293 241 I C -0.440 175.697 176.117 0.032 0.000 0.992 241 I CA -0.553 60.760 61.300 0.022 0.000 1.149 241 I CB 1.582 39.597 38.000 0.026 0.000 1.315 241 I HN 0.602 nan 8.210 nan 0.000 0.446 242 M N 6.591 126.207 119.600 0.026 0.000 2.190 242 M HA 0.492 4.972 4.480 0.000 0.000 0.312 242 M C -0.827 175.496 176.300 0.038 0.000 0.990 242 M CA -0.434 54.887 55.300 0.035 0.000 0.927 242 M CB 2.226 34.842 32.600 0.027 0.000 1.571 242 M HN 0.199 nan 8.290 nan 0.000 0.427 243 I N 5.121 125.715 120.570 0.040 0.000 2.339 243 I HA 0.445 4.615 4.170 0.000 0.000 0.290 243 I C -0.459 175.658 176.117 0.001 0.000 0.994 243 I CA -0.550 60.778 61.300 0.047 0.000 1.191 243 I CB 1.053 39.095 38.000 0.069 0.000 1.343 243 I HN 0.578 nan 8.210 nan 0.000 0.458 244 I N 5.239 125.783 120.570 -0.044 0.000 2.404 244 I HA 0.670 4.840 4.170 0.000 0.000 0.293 244 I C 0.347 176.202 176.117 -0.436 0.000 0.992 244 I CA -0.661 60.551 61.300 -0.146 0.000 1.149 244 I CB 1.501 39.449 38.000 -0.087 0.000 1.315 244 I HN 0.578 nan 8.210 nan 0.000 0.446 245 A N 4.070 126.586 122.820 -0.507 0.000 2.413 245 A HA 0.904 5.224 4.320 0.000 0.000 0.307 245 A C -0.426 176.917 177.584 -0.402 0.000 1.087 245 A CA -0.575 50.938 52.037 -0.872 0.000 0.750 245 A CB 2.200 20.717 19.000 -0.806 0.000 1.296 245 A HN 0.696 nan 8.150 nan 0.000 0.423 246 T N -0.567 113.791 114.554 -0.326 0.000 2.830 246 T HA 0.453 4.803 4.350 0.000 0.000 0.322 246 T C -1.245 173.429 174.700 -0.042 0.000 1.501 246 T CA 0.188 62.210 62.100 -0.131 0.000 1.036 246 T CB 1.405 70.202 68.868 -0.117 0.000 1.379 246 T HN 0.776 nan 8.240 nan 0.000 0.493 247 D N 1.015 121.435 120.400 0.035 0.000 2.395 247 D HA 0.345 4.986 4.640 0.000 0.000 0.213 247 D C 0.662 177.038 176.300 0.128 0.000 1.110 247 D CA -0.241 53.818 54.000 0.099 0.000 0.835 247 D CB -0.010 40.866 40.800 0.127 0.000 0.965 247 D HN 0.609 nan 8.370 nan 0.000 0.505 248 A N 2.149 124.955 122.820 -0.023 0.000 2.401 248 A HA 0.457 4.777 4.320 0.000 0.000 0.259 248 A C -2.270 175.201 177.584 -0.188 0.000 1.103 248 A CA -1.205 50.624 52.037 -0.346 0.000 0.789 248 A CB 0.190 18.833 19.000 -0.594 0.000 1.035 248 A HN 0.058 nan 8.150 nan 0.000 0.491 249 P HA 0.391 nan 4.420 nan 0.000 0.276 249 P C -1.044 176.203 177.300 -0.088 0.000 1.253 249 P CA 0.398 63.457 63.100 -0.068 0.000 0.766 249 P CB 0.558 32.243 31.700 -0.025 0.000 0.845 250 L N 2.230 123.430 121.223 -0.039 0.000 2.518 250 L HA 0.439 4.779 4.340 0.000 0.000 0.257 250 L C 0.917 177.794 176.870 0.011 0.000 0.980 250 L CA -0.784 54.041 54.840 -0.025 0.000 0.837 250 L CB 2.477 44.520 42.059 -0.027 0.000 1.410 250 L HN 0.302 nan 8.230 nan 0.000 0.410 251 T N -2.141 112.422 114.554 0.016 0.000 2.824 251 T HA 0.307 4.657 4.350 0.000 0.000 0.277 251 T C 1.241 175.971 174.700 0.050 0.000 0.975 251 T CA 0.072 62.190 62.100 0.031 0.000 0.966 251 T CB 1.421 70.304 68.868 0.025 0.000 1.054 251 T HN 0.703 nan 8.240 nan 0.000 0.533 252 G N -0.113 108.722 108.800 0.059 0.000 2.446 252 G HA2 -0.238 3.723 3.960 0.000 0.000 0.217 252 G HA3 -0.238 3.723 3.960 0.000 0.000 0.217 252 G C 1.563 176.518 174.900 0.093 0.000 1.168 252 G CA 0.889 46.040 45.100 0.083 0.000 0.771 252 G HN 0.872 nan 8.290 nan 0.000 0.551 253 R N 0.249 120.793 120.500 0.073 0.000 2.096 253 R HA -0.160 4.180 4.340 0.000 0.000 0.240 253 R C 2.660 179.001 176.300 0.068 0.000 1.139 253 R CA 2.058 58.197 56.100 0.064 0.000 0.952 253 R CB -0.407 29.919 30.300 0.042 0.000 0.854 253 R HN 0.471 nan 8.270 nan 0.000 0.436 254 Q N 0.100 119.940 119.800 0.067 0.000 2.170 254 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 254 Q C 2.243 178.304 176.000 0.102 0.000 0.976 254 Q CA 1.401 57.256 55.803 0.087 0.000 0.858 254 Q CB -0.030 28.741 28.738 0.056 0.000 0.907 254 Q HN 0.417 nan 8.270 nan 0.000 0.433 255 L N 0.683 121.958 121.223 0.088 0.000 2.291 255 L HA -0.130 4.210 4.340 0.000 0.000 0.214 255 L C 1.856 178.785 176.870 0.099 0.000 1.120 255 L CA 0.361 55.255 54.840 0.090 0.000 0.799 255 L CB -0.225 41.891 42.059 0.095 0.000 0.925 255 L HN 0.235 nan 8.230 nan 0.000 0.446 256 N N 0.243 119.011 118.700 0.113 0.000 2.216 256 N HA -0.105 4.635 4.740 0.000 0.000 0.183 256 N C 1.891 177.414 175.510 0.023 0.000 1.017 256 N CA 0.963 54.093 53.050 0.134 0.000 0.861 256 N CB -0.037 38.538 38.487 0.146 0.000 0.986 256 N HN 0.341 nan 8.380 nan 0.000 0.428 257 R N 0.402 120.893 120.500 -0.014 0.000 2.070 257 R HA -0.008 4.332 4.340 0.000 0.000 0.233 257 R C 2.182 178.316 176.300 -0.275 0.000 1.137 257 R CA 0.969 56.975 56.100 -0.157 0.000 0.945 257 R CB -0.668 29.618 30.300 -0.024 0.000 0.845 257 R HN 0.000 nan 8.270 nan 0.000 0.430 258 V N 1.508 121.383 119.914 -0.065 0.000 2.392 258 V HA -0.283 3.837 4.120 0.000 0.000 0.249 258 V C 2.527 178.572 176.094 -0.081 0.000 1.059 258 V CA 1.977 64.252 62.300 -0.043 0.000 1.051 258 V CB -0.814 31.061 31.823 0.085 0.000 0.658 258 V HN 0.444 nan 8.190 nan 0.000 0.455 259 A N -0.343 122.465 122.820 -0.020 0.000 1.908 259 A HA -0.277 4.043 4.320 0.000 0.000 0.218 259 A C 2.298 179.874 177.584 -0.013 0.000 1.181 259 A CA 2.114 54.176 52.037 0.042 0.000 0.627 259 A CB -0.481 18.613 19.000 0.157 0.000 0.818 259 A HN 0.547 nan 8.150 nan 0.000 0.445 260 K N -0.929 119.348 120.400 -0.206 0.000 2.103 260 K HA -0.134 4.186 4.320 0.000 0.000 0.207 260 K C 2.042 178.439 176.600 -0.338 0.000 1.048 260 K CA 1.152 57.132 56.287 -0.511 0.000 0.930 260 K CB -0.167 31.871 32.500 -0.770 0.000 0.716 260 K HN 0.235 nan 8.250 nan 0.000 0.444 261 R N 0.371 120.685 120.500 -0.310 0.000 2.193 261 R HA -0.030 4.310 4.340 0.000 0.000 0.229 261 R C 2.070 178.306 176.300 -0.108 0.000 1.110 261 R CA 0.958 56.916 56.100 -0.237 0.000 0.988 261 R CB -0.760 29.384 30.300 -0.260 0.000 0.871 261 R HN 0.229 nan 8.270 nan 0.000 0.458 262 A N 1.502 124.283 122.820 -0.065 0.000 1.978 262 A HA -0.123 4.197 4.320 0.000 0.000 0.220 262 A C 1.951 179.524 177.584 -0.018 0.000 1.170 262 A CA 1.097 53.125 52.037 -0.015 0.000 0.636 262 A CB -0.328 18.684 19.000 0.019 0.000 0.810 262 A HN 0.085 nan 8.150 nan 0.000 0.448 263 I N 0.032 120.592 120.570 -0.017 0.000 2.614 263 I HA -0.141 4.029 4.170 0.000 0.000 0.258 263 I C 2.325 178.407 176.117 -0.058 0.000 1.189 263 I CA 0.837 62.123 61.300 -0.023 0.000 1.462 263 I CB -1.460 36.564 38.000 0.040 0.000 1.092 263 I HN 0.132 nan 8.210 nan 0.000 0.442 264 V N 1.449 121.326 119.914 -0.061 0.000 2.307 264 V HA -0.163 3.957 4.120 0.000 0.000 0.245 264 V C 2.709 178.781 176.094 -0.036 0.000 1.045 264 V CA 2.060 64.328 62.300 -0.054 0.000 1.024 264 V CB -1.397 30.398 31.823 -0.047 0.000 0.651 264 V HN 0.485 nan 8.190 nan 0.000 0.449 265 G N -0.145 108.644 108.800 -0.018 0.000 2.408 265 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 265 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 265 G C 1.572 176.474 174.900 0.003 0.000 1.150 265 G CA 1.071 46.174 45.100 0.005 0.000 0.776 265 G HN 0.428 nan 8.290 nan 0.000 0.542 266 L N 1.594 122.799 121.223 -0.030 0.000 1.989 266 L HA 0.092 4.432 4.340 0.000 0.000 0.211 266 L C 3.039 179.859 176.870 -0.084 0.000 1.071 266 L CA 2.425 57.222 54.840 -0.071 0.000 0.749 266 L CB -0.953 40.993 42.059 -0.188 0.000 0.890 266 L HN 0.224 nan 8.230 nan 0.000 0.431 267 A N -0.374 122.366 122.820 -0.133 0.000 1.948 267 A HA -0.254 4.066 4.320 0.000 0.000 0.220 267 A C 2.394 179.889 177.584 -0.148 0.000 1.177 267 A CA 2.018 53.935 52.037 -0.200 0.000 0.636 267 A CB -0.660 18.235 19.000 -0.174 0.000 0.815 267 A HN 0.571 nan 8.150 nan 0.000 0.449 268 R N -0.705 119.756 120.500 -0.066 0.000 2.280 268 R HA -0.050 4.290 4.340 0.000 0.000 0.207 268 R C 1.849 178.147 176.300 -0.005 0.000 1.043 268 R CA 1.407 57.486 56.100 -0.035 0.000 1.006 268 R CB -0.309 29.981 30.300 -0.018 0.000 0.885 268 R HN 0.755 nan 8.270 nan 0.000 0.467 269 T N -4.097 110.489 114.554 0.053 0.000 3.060 269 T HA 0.210 4.560 4.350 0.000 0.000 0.249 269 T C 1.136 175.946 174.700 0.183 0.000 1.079 269 T CA 0.447 62.613 62.100 0.109 0.000 1.013 269 T CB 1.008 70.033 68.868 0.261 0.000 0.975 269 T HN 0.282 nan 8.240 nan 0.000 0.518 270 G N 0.306 109.188 108.800 0.136 0.000 2.151 270 G HA2 0.071 4.031 3.960 0.000 0.000 0.156 270 G HA3 0.071 4.031 3.960 0.000 0.000 0.156 270 G C 0.209 175.237 174.900 0.214 0.000 1.017 270 G CA -0.503 44.709 45.100 0.186 0.000 0.686 270 G HN 0.921 nan 8.290 nan 0.000 0.503 271 G N -0.581 108.219 108.800 -0.000 0.000 2.338 271 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 271 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 271 G C 0.212 174.816 174.900 -0.493 0.000 1.132 271 G CA -0.458 44.563 45.100 -0.132 0.000 0.922 271 G HN 0.299 nan 8.290 nan 0.000 0.427 272 Y N 1.907 122.026 120.300 -0.301 0.000 2.467 272 Y HA 0.382 4.932 4.550 0.000 0.000 0.250 272 Y C 1.700 177.388 175.900 -0.354 0.000 1.155 272 Y CA 0.155 58.044 58.100 -0.352 0.000 1.249 272 Y CB 0.610 38.786 38.460 -0.473 0.000 1.146 272 Y HN 0.837 nan 8.280 nan 0.000 0.524 273 A N -0.231 122.423 122.820 -0.277 0.000 2.578 273 A HA -0.270 4.050 4.320 0.000 0.000 0.298 273 A C -0.410 177.145 177.584 -0.048 0.000 1.472 273 A CA 0.045 51.985 52.037 -0.161 0.000 0.734 273 A CB -2.870 16.070 19.000 -0.099 0.000 1.091 273 A HN 0.360 nan 8.150 nan 0.000 0.426 274 Y N -0.325 120.012 120.300 0.061 0.000 2.469 274 Y HA 0.118 4.668 4.550 0.000 0.000 0.353 274 Y C 1.837 177.731 175.900 -0.010 0.000 1.269 274 Y CA 0.454 58.573 58.100 0.031 0.000 1.504 274 Y CB 0.083 38.551 38.460 0.013 0.000 1.369 274 Y HN 0.702 nan 8.280 nan 0.000 0.654 275 N N 0.385 119.183 118.700 0.164 0.000 2.060 275 N HA -0.166 4.574 4.740 0.000 0.000 0.195 275 N C 1.681 177.157 175.510 -0.056 0.000 1.028 275 N CA 1.890 54.979 53.050 0.065 0.000 0.861 275 N CB -0.475 38.035 38.487 0.039 0.000 1.029 275 N HN 0.834 nan 8.380 nan 0.000 0.428 276 G N -1.270 107.385 108.800 -0.242 0.000 3.233 276 G HA2 0.069 4.029 3.960 0.000 0.000 0.227 276 G HA3 0.069 4.029 3.960 0.000 0.000 0.227 276 G C -0.224 174.475 174.900 -0.335 0.000 1.175 276 G CA -0.236 44.427 45.100 -0.729 0.000 0.781 276 G HN 0.286 nan 8.290 nan 0.000 0.542 277 S N 0.558 116.222 115.700 -0.060 0.000 2.411 277 S HA 0.506 4.976 4.470 0.000 0.000 0.294 277 S C 0.785 175.411 174.600 0.044 0.000 1.115 277 S CA -0.400 57.809 58.200 0.015 0.000 1.071 277 S CB 0.611 63.828 63.200 0.029 0.000 0.967 277 S HN 0.286 nan 8.310 nan 0.000 0.488 278 G N 3.965 112.812 108.800 0.079 0.000 2.605 278 G HA2 0.289 4.249 3.960 0.000 0.000 0.301 278 G HA3 0.289 4.249 3.960 0.000 0.000 0.301 278 G C -0.834 174.066 174.900 0.001 0.000 0.881 278 G CA -0.507 44.639 45.100 0.077 0.000 1.553 278 G HN 0.670 nan 8.290 nan 0.000 0.483 279 D N 2.237 122.608 120.400 -0.048 0.000 2.392 279 D HA 0.473 5.113 4.640 0.000 0.000 0.228 279 D C 0.107 176.353 176.300 -0.091 0.000 1.074 279 D CA 0.090 54.029 54.000 -0.101 0.000 0.838 279 D CB 1.827 42.527 40.800 -0.167 0.000 1.067 279 D HN 0.240 nan 8.370 nan 0.000 0.511 280 I N 0.956 121.491 120.570 -0.058 0.000 2.686 280 I HA 0.614 4.784 4.170 0.000 0.000 0.295 280 I C -0.640 175.481 176.117 0.006 0.000 1.114 280 I CA -1.081 60.193 61.300 -0.042 0.000 1.038 280 I CB 2.206 40.183 38.000 -0.038 0.000 1.238 280 I HN 0.292 nan 8.210 nan 0.000 0.420 281 A N 5.432 128.288 122.820 0.059 0.000 2.355 281 A HA 0.871 5.191 4.320 0.000 0.000 0.317 281 A C -1.167 176.471 177.584 0.091 0.000 1.094 281 A CA -0.528 51.561 52.037 0.086 0.000 0.764 281 A CB 1.630 20.711 19.000 0.135 0.000 1.230 281 A HN 0.398 nan 8.150 nan 0.000 0.448 282 V N 1.423 121.377 119.914 0.066 0.000 2.483 282 V HA 0.724 4.844 4.120 0.000 0.000 0.297 282 V C 0.176 176.326 176.094 0.094 0.000 1.027 282 V CA -0.244 62.098 62.300 0.069 0.000 0.855 282 V CB 1.395 33.244 31.823 0.043 0.000 0.995 282 V HN 1.302 nan 8.190 nan 0.000 0.424 283 A N 5.402 128.284 122.820 0.102 0.000 2.355 283 A HA 1.036 5.356 4.320 0.000 0.000 0.317 283 A C -1.017 176.655 177.584 0.147 0.000 1.094 283 A CA -0.473 51.599 52.037 0.057 0.000 0.764 283 A CB 1.353 20.369 19.000 0.028 0.000 1.230 283 A HN 1.187 nan 8.150 nan 0.000 0.448 284 F N 0.290 120.248 119.950 0.014 0.000 2.626 284 F HA 0.845 5.372 4.527 0.000 0.000 0.311 284 F C -0.418 175.393 175.800 0.018 0.000 1.088 284 F CA -0.892 57.116 58.000 0.013 0.000 0.949 284 F CB 1.435 40.436 39.000 0.002 0.000 1.322 284 F HN 0.505 nan 8.300 nan 0.000 0.461 285 S N -0.239 115.623 115.700 0.271 0.000 2.503 285 S HA 0.505 4.975 4.470 0.000 0.000 0.301 285 S C 0.400 175.166 174.600 0.278 0.000 1.087 285 S CA 0.093 58.386 58.200 0.154 0.000 1.042 285 S CB 1.423 64.665 63.200 0.070 0.000 1.043 285 S HN 1.078 nan 8.310 nan 0.000 0.489 286 T N 1.413 116.099 114.554 0.220 0.000 3.081 286 T HA 0.261 4.611 4.350 0.000 0.000 0.250 286 T C 1.765 176.541 174.700 0.126 0.000 1.100 286 T CA 0.488 62.718 62.100 0.217 0.000 1.038 286 T CB -0.147 68.847 68.868 0.209 0.000 0.962 286 T HN 0.632 nan 8.240 nan 0.000 0.516 287 A N 2.483 125.363 122.820 0.101 0.000 1.940 287 A HA 0.018 4.338 4.320 0.000 0.000 0.219 287 A C 1.121 178.738 177.584 0.056 0.000 1.176 287 A CA 0.754 52.835 52.037 0.073 0.000 0.631 287 A CB -0.307 18.728 19.000 0.058 0.000 0.814 287 A HN 0.569 nan 8.150 nan 0.000 0.446 288 N N 0.054 118.790 118.700 0.060 0.000 2.399 288 N HA 0.357 5.097 4.740 0.000 0.000 0.280 288 N C -1.177 174.359 175.510 0.045 0.000 1.008 288 N CA -0.301 52.775 53.050 0.043 0.000 0.894 288 N CB 1.548 40.057 38.487 0.036 0.000 1.273 288 N HN 0.274 nan 8.380 nan 0.000 0.486 289 R N 1.695 122.208 120.500 0.022 0.000 2.346 289 R HA 0.512 4.852 4.340 0.000 0.000 0.311 289 R C -0.288 176.020 176.300 0.012 0.000 0.983 289 R CA -0.737 55.374 56.100 0.017 0.000 0.880 289 R CB 1.628 31.911 30.300 -0.028 0.000 1.100 289 R HN 0.416 nan 8.270 nan 0.000 0.453 290 I N 3.645 124.222 120.570 0.013 0.000 2.330 290 I HA 0.214 4.384 4.170 0.000 0.000 0.289 290 I C 0.303 176.412 176.117 -0.012 0.000 1.001 290 I CA -0.719 60.579 61.300 -0.003 0.000 1.193 290 I CB 1.179 39.172 38.000 -0.012 0.000 1.345 290 I HN 0.391 nan 8.210 nan 0.000 0.461 291 K N 4.588 124.984 120.400 -0.006 0.000 2.412 291 K HA -0.002 4.318 4.320 0.000 0.000 0.284 291 K C 1.065 177.645 176.600 -0.034 0.000 1.046 291 K CA -0.109 56.181 56.287 0.005 0.000 0.999 291 K CB 0.886 33.406 32.500 0.033 0.000 0.941 291 K HN 0.426 nan 8.250 nan 0.000 0.474 292 H N 2.690 121.637 119.070 -0.205 0.000 2.319 292 H HA -0.205 4.351 4.556 0.000 0.000 0.297 292 H C 0.608 175.730 175.328 -0.343 0.000 1.097 292 H CA 2.085 57.897 56.048 -0.393 0.000 1.285 292 H CB 0.089 29.454 29.762 -0.662 0.000 1.368 292 H HN 0.637 nan 8.280 nan 0.000 0.495 293 Y N 0.406 120.685 120.300 -0.036 0.000 2.490 293 Y HA 0.130 4.680 4.550 0.000 0.000 0.281 293 Y C 0.656 176.518 175.900 -0.064 0.000 1.174 293 Y CA 0.248 58.303 58.100 -0.074 0.000 1.295 293 Y CB -0.383 38.086 38.460 0.016 0.000 1.062 293 Y HN 0.228 nan 8.280 nan 0.000 0.522 294 E N 1.383 121.610 120.200 0.045 0.000 2.465 294 E HA -0.026 4.324 4.350 0.000 0.000 0.260 294 E C 0.378 176.982 176.600 0.007 0.000 0.980 294 E CA 0.649 57.065 56.400 0.026 0.000 0.927 294 E CB 0.479 30.179 29.700 0.001 0.000 0.934 294 E HN 0.295 nan 8.360 nan 0.000 0.459 295 K N 2.936 123.345 120.400 0.015 0.000 2.481 295 K HA 0.191 4.511 4.320 0.000 0.000 0.210 295 K C -0.244 176.358 176.600 0.002 0.000 1.161 295 K CA -0.097 56.194 56.287 0.006 0.000 1.023 295 K CB 0.810 33.318 32.500 0.013 0.000 0.971 295 K HN 0.486 nan 8.250 nan 0.000 0.577 296 E N 1.255 121.457 120.200 0.004 0.000 2.232 296 E HA 0.238 4.588 4.350 0.000 0.000 0.264 296 E C -0.469 176.132 176.600 0.001 0.000 0.973 296 E CA -0.816 55.586 56.400 0.003 0.000 0.849 296 E CB 2.341 32.044 29.700 0.005 0.000 1.198 296 E HN -0.226 nan 8.360 nan 0.000 0.407 297 V N 3.224 123.139 119.914 0.001 0.000 2.584 297 V HA -0.062 4.058 4.120 0.000 0.000 0.303 297 V C 0.571 176.666 176.094 0.002 0.000 1.035 297 V CA 0.881 63.182 62.300 0.001 0.000 1.172 297 V CB -0.913 30.911 31.823 0.001 0.000 0.896 297 V HN 0.453 nan 8.190 nan 0.000 0.486 298 I N 1.997 122.568 120.570 0.002 0.000 3.100 298 I HA 0.759 4.929 4.170 0.000 0.000 0.312 298 I C -0.333 175.786 176.117 0.004 0.000 1.063 298 I CA -1.009 60.293 61.300 0.003 0.000 1.031 298 I CB 2.240 40.241 38.000 0.002 0.000 1.243 298 I HN 0.461 nan 8.210 nan 0.000 0.483 299 E N 3.013 123.216 120.200 0.005 0.000 2.185 299 E HA 0.446 4.796 4.350 0.000 0.000 0.261 299 E C -1.183 175.421 176.600 0.008 0.000 0.879 299 E CA -0.723 55.681 56.400 0.006 0.000 0.756 299 E CB 2.245 31.949 29.700 0.006 0.000 1.152 299 E HN 0.376 nan 8.360 nan 0.000 0.416 300 I N 3.263 123.838 120.570 0.008 0.000 2.312 300 I HA 0.150 4.320 4.170 0.000 0.000 0.291 300 I C 0.426 176.548 176.117 0.009 0.000 1.031 300 I CA -0.442 60.864 61.300 0.010 0.000 1.293 300 I CB 0.808 38.814 38.000 0.010 0.000 1.403 300 I HN 0.401 nan 8.210 nan 0.000 0.484 301 K N 5.567 125.974 120.400 0.012 0.000 2.339 301 K HA 0.546 4.866 4.320 0.000 0.000 0.286 301 K C -0.669 175.931 176.600 0.001 0.000 1.050 301 K CA -0.170 56.124 56.287 0.011 0.000 0.956 301 K CB 0.718 33.230 32.500 0.022 0.000 0.990 301 K HN 0.819 nan 8.250 nan 0.000 0.475 302 A N 4.997 127.812 122.820 -0.008 0.000 2.488 302 A HA 0.412 4.732 4.320 0.000 0.000 0.298 302 A C -1.260 176.299 177.584 -0.041 0.000 1.044 302 A CA -0.838 51.183 52.037 -0.027 0.000 0.693 302 A CB 0.969 19.958 19.000 -0.018 0.000 1.272 302 A HN 0.725 nan 8.150 nan 0.000 0.402 303 L N 3.644 124.820 121.223 -0.080 0.000 2.371 303 L HA 0.388 4.728 4.340 0.000 0.000 0.272 303 L C -1.731 175.091 176.870 -0.081 0.000 1.124 303 L CA -1.778 53.004 54.840 -0.096 0.000 0.816 303 L CB 1.475 43.425 42.059 -0.182 0.000 1.129 303 L HN 0.530 nan 8.230 nan 0.000 0.448 304 P HA 0.012 nan 4.420 nan 0.000 0.271 304 P C -0.370 176.881 177.300 -0.082 0.000 1.216 304 P CA -0.295 62.772 63.100 -0.055 0.000 0.776 304 P CB 0.937 32.613 31.700 -0.039 0.000 0.881 305 D N 1.350 121.710 120.400 -0.067 0.000 2.182 305 D HA -0.140 4.500 4.640 0.000 0.000 0.201 305 D C 1.841 178.074 176.300 -0.111 0.000 0.986 305 D CA 1.833 55.781 54.000 -0.086 0.000 0.847 305 D CB -0.251 40.532 40.800 -0.029 0.000 0.942 305 D HN 0.475 nan 8.370 nan 0.000 0.467 306 S N 0.400 116.056 115.700 -0.074 0.000 2.465 306 S HA -0.122 4.348 4.470 0.000 0.000 0.241 306 S C 1.912 176.460 174.600 -0.087 0.000 1.000 306 S CA 1.133 59.294 58.200 -0.065 0.000 0.964 306 S CB -0.317 62.860 63.200 -0.039 0.000 0.763 306 S HN 0.248 nan 8.310 nan 0.000 0.512 307 V N -0.839 119.007 119.914 -0.113 0.000 3.380 307 V HA 0.468 4.588 4.120 0.000 0.000 0.307 307 V C 1.257 177.238 176.094 -0.188 0.000 1.434 307 V CA -0.169 62.062 62.300 -0.115 0.000 1.075 307 V CB -0.685 31.095 31.823 -0.072 0.000 0.954 307 V HN 0.651 nan 8.190 nan 0.000 0.444 308 I N -2.309 118.080 120.570 -0.303 0.000 3.793 308 I HA 0.241 4.411 4.170 0.000 0.000 0.315 308 I C 1.857 177.563 176.117 -0.684 0.000 1.275 308 I CA 0.428 61.447 61.300 -0.469 0.000 1.214 308 I CB -0.072 37.601 38.000 -0.544 0.000 1.018 308 I HN 0.068 nan 8.210 nan 0.000 0.439 309 S N 2.475 117.880 115.700 -0.491 0.000 2.383 309 S HA -0.049 4.421 4.470 0.000 0.000 0.229 309 S C -0.416 174.094 174.600 -0.150 0.000 1.030 309 S CA 1.621 59.613 58.200 -0.347 0.000 1.002 309 S CB -1.166 61.973 63.200 -0.102 0.000 0.829 309 S HN 0.442 nan 8.310 nan 0.000 0.467 310 P HA -0.038 nan 4.420 nan 0.000 0.216 310 P C 1.270 178.459 177.300 -0.184 0.000 1.150 310 P CA 0.853 63.907 63.100 -0.078 0.000 0.837 310 P CB -0.097 31.540 31.700 -0.106 0.000 0.786 311 L N -2.710 118.386 121.223 -0.211 0.000 2.141 311 L HA -0.147 4.193 4.340 0.000 0.000 0.209 311 L C 2.248 179.162 176.870 0.073 0.000 1.094 311 L CA 1.095 55.850 54.840 -0.141 0.000 0.763 311 L CB -0.815 41.140 42.059 -0.174 0.000 0.908 311 L HN -0.051 nan 8.230 nan 0.000 0.437 312 F N 0.667 120.580 119.950 -0.063 0.000 2.146 312 F HA -0.191 4.336 4.527 0.000 0.000 0.298 312 F C 2.616 178.414 175.800 -0.003 0.000 1.096 312 F CA 1.206 59.184 58.000 -0.037 0.000 1.275 312 F CB -0.816 38.166 39.000 -0.029 0.000 1.008 312 F HN 0.068 nan 8.300 nan 0.000 0.480 313 K N 0.414 120.961 120.400 0.245 0.000 2.062 313 K HA -0.067 4.253 4.320 0.000 0.000 0.205 313 K C 2.255 178.981 176.600 0.210 0.000 1.051 313 K CA 1.121 57.548 56.287 0.233 0.000 0.941 313 K CB -0.231 32.475 32.500 0.344 0.000 0.719 313 K HN 0.092 nan 8.250 nan 0.000 0.440 314 A N 0.782 123.672 122.820 0.115 0.000 1.940 314 A HA -0.160 4.160 4.320 0.000 0.000 0.219 314 A C 2.165 179.779 177.584 0.050 0.000 1.176 314 A CA 2.269 54.324 52.037 0.029 0.000 0.631 314 A CB -1.100 17.755 19.000 -0.242 0.000 0.814 314 A HN 0.460 nan 8.150 nan 0.000 0.446 315 T N 0.137 114.720 114.554 0.047 0.000 2.746 315 T HA -0.022 4.328 4.350 0.000 0.000 0.267 315 T C 2.225 176.949 174.700 0.040 0.000 1.039 315 T CA 1.585 63.706 62.100 0.035 0.000 1.142 315 T CB -0.441 68.450 68.868 0.039 0.000 0.866 315 T HN 0.622 nan 8.240 nan 0.000 0.444 316 A N 1.491 124.345 122.820 0.055 0.000 1.902 316 A HA -0.149 4.171 4.320 0.000 0.000 0.217 316 A C 2.208 179.827 177.584 0.057 0.000 1.181 316 A CA 1.706 53.769 52.037 0.044 0.000 0.623 316 A CB -0.534 18.496 19.000 0.050 0.000 0.818 316 A HN 0.563 nan 8.150 nan 0.000 0.443 317 E N -0.397 119.855 120.200 0.088 0.000 2.047 317 E HA -0.078 4.272 4.350 0.000 0.000 0.191 317 E C 2.385 179.029 176.600 0.073 0.000 0.987 317 E CA 0.873 57.327 56.400 0.090 0.000 0.799 317 E CB -0.295 29.492 29.700 0.145 0.000 0.752 317 E HN 0.604 nan 8.360 nan 0.000 0.449 318 A N 0.931 123.792 122.820 0.068 0.000 1.883 318 A HA -0.179 4.141 4.320 0.000 0.000 0.217 318 A C 2.502 180.121 177.584 0.057 0.000 1.186 318 A CA 1.405 53.476 52.037 0.057 0.000 0.624 318 A CB -0.793 18.231 19.000 0.041 0.000 0.822 318 A HN 0.130 nan 8.150 nan 0.000 0.444 319 V N -0.122 119.822 119.914 0.051 0.000 2.295 319 V HA -0.265 3.855 4.120 0.000 0.000 0.246 319 V C 2.539 178.674 176.094 0.070 0.000 1.049 319 V CA 2.335 64.669 62.300 0.056 0.000 1.024 319 V CB -0.686 31.160 31.823 0.038 0.000 0.648 319 V HN 0.777 nan 8.190 nan 0.000 0.447 320 E N -0.037 120.198 120.200 0.060 0.000 2.058 320 E HA -0.304 4.046 4.350 0.000 0.000 0.194 320 E C 2.301 178.940 176.600 0.064 0.000 0.997 320 E CA 1.860 58.298 56.400 0.063 0.000 0.801 320 E CB -0.129 29.596 29.700 0.043 0.000 0.746 320 E HN 0.689 nan 8.360 nan 0.000 0.450 321 E N -0.414 119.819 120.200 0.055 0.000 2.106 321 E HA -0.174 4.176 4.350 0.000 0.000 0.192 321 E C 1.951 178.587 176.600 0.059 0.000 0.984 321 E CA 0.770 57.198 56.400 0.046 0.000 0.806 321 E CB -0.103 29.622 29.700 0.041 0.000 0.750 321 E HN 0.336 nan 8.360 nan 0.000 0.458 322 A N 1.230 124.095 122.820 0.075 0.000 1.908 322 A HA -0.196 4.125 4.320 0.000 0.000 0.218 322 A C 2.130 179.779 177.584 0.109 0.000 1.181 322 A CA 1.307 53.399 52.037 0.092 0.000 0.627 322 A CB -0.650 18.410 19.000 0.100 0.000 0.818 322 A HN 0.307 nan 8.150 nan 0.000 0.445 323 I N -0.038 120.611 120.570 0.131 0.000 2.163 323 I HA -0.253 3.917 4.170 0.000 0.000 0.243 323 I C 2.144 178.348 176.117 0.145 0.000 1.085 323 I CA 0.996 62.408 61.300 0.187 0.000 1.347 323 I CB -0.302 37.862 38.000 0.273 0.000 1.044 323 I HN 0.256 nan 8.210 nan 0.000 0.408 324 I N 0.826 121.451 120.570 0.091 0.000 2.226 324 I HA -0.260 3.910 4.170 0.000 0.000 0.245 324 I C 2.148 178.277 176.117 0.020 0.000 1.100 324 I CA 1.544 62.862 61.300 0.030 0.000 1.374 324 I CB -1.643 36.353 38.000 -0.007 0.000 1.057 324 I HN 0.336 nan 8.210 nan 0.000 0.413 325 N N 1.009 119.730 118.700 0.035 0.000 2.289 325 N HA -0.130 4.610 4.740 0.000 0.000 0.184 325 N C 2.032 177.564 175.510 0.038 0.000 1.016 325 N CA 1.542 54.608 53.050 0.026 0.000 0.872 325 N CB -0.267 38.240 38.487 0.034 0.000 0.973 325 N HN 0.468 nan 8.380 nan 0.000 0.433 326 S N 0.467 116.207 115.700 0.067 0.000 2.423 326 S HA 0.001 4.471 4.470 0.000 0.000 0.231 326 S C 2.026 176.657 174.600 0.052 0.000 1.014 326 S CA 0.542 58.786 58.200 0.073 0.000 0.965 326 S CB -0.435 62.827 63.200 0.103 0.000 0.785 326 S HN 0.227 nan 8.310 nan 0.000 0.495 327 L N 0.290 121.537 121.223 0.040 0.000 2.127 327 L HA 0.181 4.522 4.340 0.000 0.000 0.203 327 L C 2.530 179.375 176.870 -0.041 0.000 1.080 327 L CA 0.682 55.526 54.840 0.007 0.000 0.768 327 L CB -0.525 41.525 42.059 -0.015 0.000 0.924 327 L HN 0.274 nan 8.230 nan 0.000 0.444 328 L N -0.412 120.784 121.223 -0.045 0.000 2.141 328 L HA -0.131 4.209 4.340 0.000 0.000 0.209 328 L C 2.394 179.243 176.870 -0.035 0.000 1.094 328 L CA 0.913 55.718 54.840 -0.058 0.000 0.763 328 L CB -0.332 41.695 42.059 -0.053 0.000 0.908 328 L HN 0.278 nan 8.230 nan 0.000 0.437 329 E N 0.363 120.555 120.200 -0.015 0.000 2.385 329 E HA 0.128 4.478 4.350 0.000 0.000 0.194 329 E C 0.869 177.469 176.600 -0.001 0.000 1.013 329 E CA 0.223 56.619 56.400 -0.008 0.000 0.866 329 E CB 0.190 29.891 29.700 0.001 0.000 0.832 329 E HN 0.347 nan 8.360 nan 0.000 0.500 330 A N 2.358 125.181 122.820 0.006 0.000 2.407 330 A HA 0.309 4.629 4.320 0.000 0.000 0.248 330 A C 0.342 177.937 177.584 0.019 0.000 1.082 330 A CA -0.307 51.741 52.037 0.018 0.000 0.785 330 A CB 0.179 19.201 19.000 0.038 0.000 1.020 330 A HN 0.105 nan 8.150 nan 0.000 0.489 331 R N 0.502 121.016 120.500 0.024 0.000 2.711 331 R HA 0.630 4.970 4.340 0.000 0.000 0.284 331 R C -0.463 175.859 176.300 0.038 0.000 0.968 331 R CA -0.327 55.790 56.100 0.028 0.000 0.924 331 R CB -0.172 30.137 30.300 0.015 0.000 1.162 331 R HN 0.409 nan 8.270 nan 0.000 0.465 332 T N 3.131 117.713 114.554 0.048 0.000 2.946 332 T HA 0.152 4.502 4.350 0.000 0.000 0.312 332 T C -0.018 174.669 174.700 -0.021 0.000 1.066 332 T CA 0.471 62.583 62.100 0.020 0.000 1.138 332 T CB 0.029 68.895 68.868 -0.004 0.000 1.014 332 T HN 0.629 nan 8.240 nan 0.000 0.544 333 M N 3.211 122.786 119.600 -0.042 0.000 2.413 333 M HA 0.342 4.822 4.480 0.000 0.000 0.287 333 M C -1.759 174.515 176.300 -0.044 0.000 1.186 333 M CA -0.888 54.393 55.300 -0.032 0.000 0.927 333 M CB 2.063 34.665 32.600 0.003 0.000 1.715 333 M HN 0.695 nan 8.290 nan 0.000 0.478 334 D N 2.062 122.437 120.400 -0.043 0.000 2.326 334 D HA 0.861 5.501 4.640 0.000 0.000 0.248 334 D C -0.402 175.884 176.300 -0.022 0.000 1.001 334 D CA -0.272 53.706 54.000 -0.036 0.000 0.961 334 D CB 2.127 42.898 40.800 -0.048 0.000 1.183 334 D HN 0.779 nan 8.370 nan 0.000 0.502 335 G N -0.411 108.372 108.800 -0.029 0.000 2.772 335 G HA2 0.452 4.412 3.960 0.000 0.000 0.284 335 G HA3 0.452 4.412 3.960 0.000 0.000 0.284 335 G C -0.977 173.860 174.900 -0.105 0.000 1.217 335 G CA -0.886 44.185 45.100 -0.049 0.000 0.831 335 G HN 0.730 nan 8.290 nan 0.000 0.523 336 R N 0.091 120.511 120.500 -0.134 0.000 2.638 336 R HA 0.311 4.651 4.340 0.000 0.000 0.268 336 R C -0.335 175.740 176.300 -0.375 0.000 1.006 336 R CA 0.961 56.943 56.100 -0.197 0.000 1.088 336 R CB -0.087 30.118 30.300 -0.158 0.000 0.950 336 R HN 0.439 nan 8.270 nan 0.000 0.419 337 D N 1.276 121.486 120.400 -0.317 0.000 2.945 337 D HA -0.215 4.426 4.640 0.000 0.000 0.225 337 D C -0.567 175.551 176.300 -0.303 0.000 1.158 337 D CA 1.343 55.120 54.000 -0.371 0.000 0.805 337 D CB -1.035 39.402 40.800 -0.606 0.000 1.098 337 D HN 0.865 nan 8.370 nan 0.000 0.426 338 N N -0.833 117.757 118.700 -0.184 0.000 2.741 338 N HA -0.233 4.507 4.740 0.000 0.000 0.251 338 N C -0.147 175.361 175.510 -0.003 0.000 1.112 338 N CA 1.115 54.118 53.050 -0.078 0.000 0.750 338 N CB -1.689 36.773 38.487 -0.041 0.000 1.119 338 N HN 0.670 nan 8.380 nan 0.000 0.561 339 H N -0.592 118.389 119.070 -0.148 0.000 2.790 339 H HA 0.352 4.908 4.556 0.000 0.000 0.358 339 H C 0.679 175.963 175.328 -0.072 0.000 1.103 339 H CA -0.031 55.907 56.048 -0.183 0.000 1.426 339 H CB 0.980 30.403 29.762 -0.566 0.000 1.424 339 H HN 0.081 nan 8.280 nan 0.000 0.599 340 V N 0.890 120.891 119.914 0.146 0.000 2.841 340 V HA 0.590 4.710 4.120 0.000 0.000 0.310 340 V C -0.693 175.471 176.094 0.117 0.000 1.090 340 V CA -1.170 61.157 62.300 0.046 0.000 0.930 340 V CB 2.292 34.046 31.823 -0.114 0.000 1.014 340 V HN 0.661 nan 8.190 nan 0.000 0.425 341 R N 2.719 123.252 120.500 0.056 0.000 2.451 341 R HA 0.513 4.853 4.340 0.000 0.000 0.307 341 R C -1.538 174.836 176.300 0.123 0.000 0.965 341 R CA -0.412 55.781 56.100 0.154 0.000 0.865 341 R CB 1.550 31.952 30.300 0.171 0.000 1.174 341 R HN 0.894 nan 8.270 nan 0.000 0.455 342 Y N 0.557 121.014 120.300 0.262 0.000 2.304 342 Y HA 0.387 4.937 4.550 0.000 0.000 0.327 342 Y C 1.148 177.239 175.900 0.318 0.000 1.209 342 Y CA -0.291 57.993 58.100 0.307 0.000 1.299 342 Y CB 0.866 39.588 38.460 0.435 0.000 1.249 342 Y HN 0.575 nan 8.280 nan 0.000 0.519 343 A N 2.980 125.992 122.820 0.320 0.000 2.388 343 A HA 0.356 4.676 4.320 0.000 0.000 0.257 343 A C -0.534 177.031 177.584 -0.031 0.000 1.095 343 A CA -0.688 51.428 52.037 0.132 0.000 0.791 343 A CB 0.049 19.090 19.000 0.068 0.000 1.029 343 A HN 0.772 nan 8.150 nan 0.000 0.489 344 L N 4.808 125.815 121.223 -0.361 0.000 2.667 344 L HA 0.104 4.444 4.340 0.000 0.000 0.278 344 L C -1.634 174.946 176.870 -0.483 0.000 1.217 344 L CA -0.666 53.672 54.840 -0.837 0.000 0.935 344 L CB -0.131 41.469 42.059 -0.763 0.000 1.193 344 L HN 0.504 nan 8.230 nan 0.000 0.493 345 P HA -0.044 nan 4.420 nan 0.000 0.259 345 P C 0.094 177.217 177.300 -0.296 0.000 1.211 345 P CA 0.065 62.949 63.100 -0.360 0.000 0.810 345 P CB 0.544 31.871 31.700 -0.621 0.000 0.815 346 K N 3.510 123.807 120.400 -0.172 0.000 2.020 346 K HA -0.229 4.091 4.320 0.000 0.000 0.212 346 K C 1.502 178.035 176.600 -0.111 0.000 1.050 346 K CA 1.918 58.125 56.287 -0.134 0.000 0.929 346 K CB 0.026 32.478 32.500 -0.080 0.000 0.714 346 K HN 0.233 nan 8.250 nan 0.000 0.443 347 E N 0.365 120.521 120.200 -0.073 0.000 2.051 347 E HA -0.213 4.137 4.350 0.000 0.000 0.192 347 E C 1.900 178.461 176.600 -0.065 0.000 0.991 347 E CA 1.514 57.887 56.400 -0.046 0.000 0.799 347 E CB -0.081 29.615 29.700 -0.006 0.000 0.748 347 E HN 0.306 nan 8.360 nan 0.000 0.449 348 E N 0.442 120.579 120.200 -0.105 0.000 2.110 348 E HA -0.154 4.196 4.350 0.000 0.000 0.193 348 E C 1.834 178.341 176.600 -0.154 0.000 0.988 348 E CA 0.573 56.896 56.400 -0.129 0.000 0.804 348 E CB -0.172 29.368 29.700 -0.266 0.000 0.745 348 E HN 0.252 nan 8.360 nan 0.000 0.458 349 L N -0.060 121.039 121.223 -0.206 0.000 2.027 349 L HA -0.059 4.281 4.340 0.000 0.000 0.206 349 L C 2.107 178.910 176.870 -0.111 0.000 1.074 349 L CA 1.563 56.290 54.840 -0.189 0.000 0.745 349 L CB -0.403 41.514 42.059 -0.236 0.000 0.898 349 L HN 0.216 nan 8.230 nan 0.000 0.433 350 L N -0.392 120.777 121.223 -0.090 0.000 2.187 350 L HA -0.216 4.124 4.340 0.000 0.000 0.213 350 L C 2.818 179.671 176.870 -0.028 0.000 1.100 350 L CA 1.547 56.355 54.840 -0.053 0.000 0.765 350 L CB -0.669 41.364 42.059 -0.044 0.000 0.904 350 L HN 0.410 nan 8.230 nan 0.000 0.437 351 R N 0.974 121.457 120.500 -0.028 0.000 2.066 351 R HA -0.131 4.209 4.340 0.000 0.000 0.232 351 R C 2.326 178.640 176.300 0.023 0.000 1.131 351 R CA 1.370 57.468 56.100 -0.003 0.000 0.955 351 R CB -0.184 30.115 30.300 -0.001 0.000 0.851 351 R HN 0.247 nan 8.270 nan 0.000 0.432 352 I N 0.903 121.484 120.570 0.019 0.000 2.226 352 I HA -0.312 3.858 4.170 0.000 0.000 0.245 352 I C 2.301 178.512 176.117 0.155 0.000 1.100 352 I CA 0.965 62.320 61.300 0.091 0.000 1.374 352 I CB -0.184 37.827 38.000 0.018 0.000 1.057 352 I HN 0.264 nan 8.210 nan 0.000 0.413 353 M N 0.182 119.811 119.600 0.048 0.000 2.065 353 M HA -0.205 4.275 4.480 0.000 0.000 0.259 353 M C 2.407 178.765 176.300 0.098 0.000 1.071 353 M CA 1.808 57.137 55.300 0.049 0.000 1.109 353 M CB -1.429 31.163 32.600 -0.012 0.000 1.313 353 M HN 0.174 nan 8.290 nan 0.000 0.408 354 R N -0.455 120.076 120.500 0.053 0.000 2.139 354 R HA -0.156 4.184 4.340 0.000 0.000 0.243 354 R C 2.273 178.597 176.300 0.039 0.000 1.145 354 R CA 1.304 57.426 56.100 0.037 0.000 0.976 354 R CB -0.446 29.862 30.300 0.014 0.000 0.866 354 R HN 0.374 nan 8.270 nan 0.000 0.449 355 R N -0.177 120.358 120.500 0.057 0.000 2.241 355 R HA -0.140 4.200 4.340 0.000 0.000 0.224 355 R C 0.301 176.515 176.300 -0.143 0.000 1.101 355 R CA 1.219 57.300 56.100 -0.031 0.000 0.995 355 R CB 0.175 30.466 30.300 -0.016 0.000 0.870 355 R HN 0.240 nan 8.270 nan 0.000 0.463 356 Y N -0.648 119.640 120.300 -0.020 0.000 2.720 356 Y HA 0.315 4.865 4.550 0.000 0.000 0.268 356 Y C 0.552 176.442 175.900 -0.018 0.000 1.142 356 Y CA -0.001 58.088 58.100 -0.018 0.000 1.193 356 Y CB 1.232 39.679 38.460 -0.021 0.000 1.176 356 Y HN 0.199 nan 8.280 nan 0.000 0.542 357 G N 1.877 110.723 108.800 0.078 0.000 2.370 357 G HA2 -0.230 3.730 3.960 0.000 0.000 0.295 357 G HA3 -0.230 3.730 3.960 0.000 0.000 0.295 357 G C -0.096 174.831 174.900 0.046 0.000 1.045 357 G CA -0.131 44.995 45.100 0.044 0.000 1.199 357 G HN 0.161 nan 8.290 nan 0.000 0.513 358 R N 0.000 120.524 120.500 0.040 0.000 2.786 358 R HA 0.000 4.340 4.340 0.000 0.000 0.208 358 R CA 0.000 56.112 56.100 0.021 0.000 0.921 358 R CB 0.000 30.311 30.300 0.019 0.000 0.687 358 R HN 0.000 nan 8.270 nan 0.000 0.535