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 3emk_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMFDLTGRKA LVTGATGGLG EAIARALHAQ GAIVGLHGTR EEKLKELAAE DATA SEQUENCE LGERIFVFPA NLSDREAVKA LGQKAEEEMG GVDILVNNAG ITRDGLFVRM DATA SEQUENCE SDEDWDAVLT VNLTSVFNLT RELTHPMMRR RNGRIINITS IVGVTGNPGQ DATA SEQUENCE ANYCASKAGL IGFSKSLAQE IASRNVTVNC IAPGFIESAM XXXXXEKQKD DATA SEQUENCE AIMGNIPMKR MGVGADIAAA VVYLASDEAA YVTGQTLHVN GGMAMI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.580 174.600 -0.033 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 M N 1.634 121.204 119.600 -0.050 0.000 2.238 1 M HA 0.421 4.901 4.480 0.001 0.000 0.350 1 M C -0.815 175.453 176.300 -0.054 0.000 1.321 1 M CA 0.519 55.699 55.300 -0.200 0.000 1.097 1 M CB -0.797 31.654 32.600 -0.248 0.000 1.713 1 M HN 0.820 nan 8.290 nan 0.000 0.455 2 F N 0.706 120.676 119.950 0.034 0.000 2.988 2 F HA -0.247 4.280 4.527 0.000 0.000 0.287 2 F C 0.293 176.104 175.800 0.019 0.000 0.781 2 F CA 0.510 58.531 58.000 0.035 0.000 1.221 2 F CB -2.537 36.502 39.000 0.065 0.000 1.392 2 F HN 0.563 nan 8.300 nan 0.000 0.425 3 D N 1.254 121.716 120.400 0.103 0.000 2.414 3 D HA 0.327 4.967 4.640 0.001 0.000 0.242 3 D C 0.724 177.056 176.300 0.052 0.000 1.129 3 D CA 0.342 54.382 54.000 0.067 0.000 0.885 3 D CB 0.656 41.471 40.800 0.025 0.000 1.198 3 D HN 0.341 nan 8.370 nan 0.000 0.437 4 L N 2.609 123.857 121.223 0.042 0.000 3.267 4 L HA 0.137 4.477 4.340 0.001 0.000 0.289 4 L C 0.321 177.198 176.870 0.011 0.000 1.260 4 L CA -0.270 54.587 54.840 0.029 0.000 1.034 4 L CB 0.557 42.639 42.059 0.039 0.000 1.413 4 L HN 0.259 nan 8.230 nan 0.000 0.594 5 T N 0.630 115.186 114.554 0.004 0.000 2.867 5 T HA 0.255 4.606 4.350 0.001 0.000 0.297 5 T C 1.319 176.018 174.700 -0.002 0.000 0.989 5 T CA 1.162 63.258 62.100 -0.005 0.000 1.159 5 T CB 1.049 69.913 68.868 -0.006 0.000 0.928 5 T HN 0.628 nan 8.240 nan 0.000 0.538 6 G N 2.976 111.775 108.800 -0.000 0.000 2.234 6 G HA2 -0.280 3.680 3.960 0.001 0.000 0.260 6 G HA3 -0.280 3.680 3.960 0.001 0.000 0.260 6 G C 0.313 175.215 174.900 0.004 0.000 0.987 6 G CA -0.097 45.006 45.100 0.005 0.000 0.625 6 G HN 0.676 nan 8.290 nan 0.000 0.532 7 R N 1.121 121.623 120.500 0.003 0.000 2.442 7 R HA 0.559 4.899 4.340 0.001 0.000 0.291 7 R C 0.353 176.657 176.300 0.005 0.000 1.069 7 R CA 0.253 56.353 56.100 0.001 0.000 1.022 7 R CB 0.423 30.725 30.300 0.003 0.000 0.976 7 R HN 0.332 nan 8.270 nan 0.000 0.443 8 K N 1.930 122.324 120.400 -0.010 0.000 2.234 8 K HA 0.548 4.868 4.320 0.001 0.000 0.277 8 K C -0.828 175.763 176.600 -0.015 0.000 1.038 8 K CA -0.400 55.877 56.287 -0.017 0.000 0.888 8 K CB 1.887 34.353 32.500 -0.057 0.000 1.091 8 K HN 0.591 nan 8.250 nan 0.000 0.467 9 A N 3.208 126.036 122.820 0.014 0.000 2.342 9 A HA 0.598 4.919 4.320 0.001 0.000 0.323 9 A C -1.529 176.075 177.584 0.035 0.000 1.125 9 A CA -0.744 51.306 52.037 0.021 0.000 0.785 9 A CB 0.842 19.868 19.000 0.044 0.000 1.221 9 A HN 0.600 nan 8.150 nan 0.000 0.463 10 L N 3.225 124.452 121.223 0.007 0.000 2.305 10 L HA 0.686 5.027 4.340 0.001 0.000 0.284 10 L C -1.140 175.752 176.870 0.036 0.000 1.013 10 L CA -0.251 54.599 54.840 0.017 0.000 0.819 10 L CB 1.730 43.737 42.059 -0.086 0.000 1.227 10 L HN 0.390 nan 8.230 nan 0.000 0.417 11 V N 3.861 123.828 119.914 0.089 0.000 2.378 11 V HA 0.507 4.627 4.120 0.001 0.000 0.288 11 V C 0.356 176.533 176.094 0.139 0.000 1.016 11 V CA -0.386 61.967 62.300 0.088 0.000 0.840 11 V CB 1.580 33.455 31.823 0.087 0.000 0.994 11 V HN 0.885 nan 8.190 nan 0.000 0.431 12 T N 0.792 115.420 114.554 0.124 0.000 2.913 12 T HA 0.557 4.908 4.350 0.001 0.000 0.287 12 T C 1.025 175.871 174.700 0.242 0.000 1.008 12 T CA 0.270 62.526 62.100 0.260 0.000 1.067 12 T CB 1.415 70.331 68.868 0.080 0.000 0.996 12 T HN 1.872 nan 8.240 nan 0.000 0.513 13 G N 0.675 109.672 108.800 0.329 0.000 2.323 13 G HA2 -0.057 3.904 3.960 0.001 0.000 0.292 13 G HA3 -0.057 3.904 3.960 0.001 0.000 0.292 13 G C 0.766 175.695 174.900 0.049 0.000 1.040 13 G CA 0.062 45.225 45.100 0.106 0.000 0.942 13 G HN 1.521 nan 8.290 nan 0.000 0.506 14 A N -0.637 122.205 122.820 0.037 0.000 2.235 14 A HA 0.394 4.714 4.320 0.001 0.000 0.208 14 A C 2.317 179.903 177.584 0.003 0.000 1.172 14 A CA 2.113 54.171 52.037 0.034 0.000 0.786 14 A CB -0.251 18.788 19.000 0.064 0.000 0.804 14 A HN 1.458 nan 8.150 nan 0.000 0.479 15 T N -3.568 110.973 114.554 -0.022 0.000 3.037 15 T HA 0.326 4.676 4.350 0.001 0.000 0.252 15 T C 1.204 175.896 174.700 -0.014 0.000 1.073 15 T CA 0.508 62.594 62.100 -0.023 0.000 1.091 15 T CB -0.357 68.488 68.868 -0.039 0.000 0.935 15 T HN 0.389 nan 8.240 nan 0.000 0.488 16 G N 0.469 109.264 108.800 -0.008 0.000 2.771 16 G HA2 0.379 4.340 3.960 0.001 0.000 0.242 16 G HA3 0.379 4.340 3.960 0.001 0.000 0.242 16 G C 1.189 176.090 174.900 0.003 0.000 1.233 16 G CA -0.249 44.851 45.100 -0.001 0.000 0.858 16 G HN 0.349 nan 8.290 nan 0.000 0.591 17 G N -0.478 108.324 108.800 0.004 0.000 2.545 17 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 17 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 17 G C 1.740 176.646 174.900 0.009 0.000 1.218 17 G CA 1.076 46.180 45.100 0.006 0.000 0.787 17 G HN 0.458 nan 8.290 nan 0.000 0.571 18 L N 0.758 121.988 121.223 0.011 0.000 2.056 18 L HA 0.053 4.393 4.340 0.001 0.000 0.207 18 L C 3.212 180.094 176.870 0.020 0.000 1.078 18 L CA 0.942 55.791 54.840 0.014 0.000 0.749 18 L CB -0.831 41.235 42.059 0.012 0.000 0.901 18 L HN 0.352 nan 8.230 nan 0.000 0.433 19 G N 0.019 108.833 108.800 0.023 0.000 2.422 19 G HA2 -0.305 3.656 3.960 0.001 0.000 0.218 19 G HA3 -0.305 3.656 3.960 0.001 0.000 0.218 19 G C 1.453 176.371 174.900 0.029 0.000 1.146 19 G CA 0.915 46.034 45.100 0.032 0.000 0.769 19 G HN 0.483 nan 8.290 nan 0.000 0.547 20 E N 0.641 120.851 120.200 0.018 0.000 2.031 20 E HA -0.024 4.326 4.350 0.001 0.000 0.193 20 E C 2.709 179.318 176.600 0.016 0.000 0.994 20 E CA 1.374 57.781 56.400 0.011 0.000 0.800 20 E CB -0.398 29.303 29.700 0.002 0.000 0.752 20 E HN 0.287 nan 8.360 nan 0.000 0.447 21 A N 0.870 123.700 122.820 0.017 0.000 1.877 21 A HA -0.165 4.155 4.320 0.001 0.000 0.216 21 A C 2.251 179.851 177.584 0.027 0.000 1.186 21 A CA 1.673 53.722 52.037 0.019 0.000 0.620 21 A CB -0.771 18.239 19.000 0.016 0.000 0.822 21 A HN 0.389 nan 8.150 nan 0.000 0.443 22 I N -0.107 120.481 120.570 0.029 0.000 2.127 22 I HA -0.313 3.857 4.170 0.001 0.000 0.241 22 I C 3.009 179.156 176.117 0.050 0.000 1.075 22 I CA 1.195 62.517 61.300 0.036 0.000 1.334 22 I CB -0.456 37.565 38.000 0.035 0.000 1.040 22 I HN 0.354 nan 8.210 nan 0.000 0.405 23 A N 0.901 123.751 122.820 0.051 0.000 1.873 23 A HA -0.269 4.052 4.320 0.001 0.000 0.218 23 A C 2.425 180.055 177.584 0.078 0.000 1.193 23 A CA 1.971 54.047 52.037 0.065 0.000 0.629 23 A CB -0.739 18.292 19.000 0.051 0.000 0.826 23 A HN 0.341 nan 8.150 nan 0.000 0.447 24 R N -0.796 119.735 120.500 0.052 0.000 2.083 24 R HA -0.123 4.218 4.340 0.001 0.000 0.237 24 R C 2.525 178.885 176.300 0.101 0.000 1.137 24 R CA 1.313 57.449 56.100 0.059 0.000 0.951 24 R CB -0.539 29.779 30.300 0.030 0.000 0.851 24 R HN 0.545 nan 8.270 nan 0.000 0.434 25 A N 1.312 124.176 122.820 0.073 0.000 1.902 25 A HA -0.124 4.196 4.320 0.001 0.000 0.217 25 A C 2.232 179.864 177.584 0.081 0.000 1.181 25 A CA 1.108 53.185 52.037 0.067 0.000 0.623 25 A CB -0.539 18.486 19.000 0.043 0.000 0.818 25 A HN 0.164 nan 8.150 nan 0.000 0.443 26 L N -1.632 119.644 121.223 0.088 0.000 2.012 26 L HA -0.249 4.091 4.340 0.001 0.000 0.210 26 L C 2.647 179.579 176.870 0.104 0.000 1.073 26 L CA 1.996 56.888 54.840 0.087 0.000 0.748 26 L CB -0.758 41.353 42.059 0.086 0.000 0.891 26 L HN 0.632 nan 8.230 nan 0.000 0.431 27 H N -0.115 118.981 119.070 0.043 0.000 2.319 27 H HA -0.197 4.359 4.556 0.000 0.000 0.299 27 H C 2.151 177.502 175.328 0.039 0.000 1.092 27 H CA 1.810 57.884 56.048 0.044 0.000 1.302 27 H CB 0.020 29.807 29.762 0.042 0.000 1.373 27 H HN 0.322 nan 8.280 nan 0.000 0.497 28 A N 0.140 123.039 122.820 0.131 0.000 1.978 28 A HA -0.179 4.142 4.320 0.001 0.000 0.220 28 A C 2.061 179.656 177.584 0.018 0.000 1.170 28 A CA 1.674 53.752 52.037 0.069 0.000 0.636 28 A CB -0.239 18.812 19.000 0.085 0.000 0.810 28 A HN 0.520 nan 8.150 nan 0.000 0.448 29 Q N -1.586 118.230 119.800 0.027 0.000 2.444 29 Q HA 0.184 4.524 4.340 0.001 0.000 0.206 29 Q C 1.147 177.147 176.000 -0.000 0.000 0.948 29 Q CA 0.818 56.639 55.803 0.029 0.000 0.946 29 Q CB 0.313 29.085 28.738 0.056 0.000 1.027 29 Q HN 1.001 nan 8.270 nan 0.000 0.513 30 G N 0.063 108.832 108.800 -0.052 0.000 2.184 30 G HA2 -0.212 3.749 3.960 0.001 0.000 0.206 30 G HA3 -0.212 3.749 3.960 0.001 0.000 0.206 30 G C 0.342 175.202 174.900 -0.066 0.000 0.995 30 G CA -0.072 44.978 45.100 -0.083 0.000 0.651 30 G HN 0.544 nan 8.290 nan 0.000 0.511 31 A N -0.075 122.726 122.820 -0.031 0.000 2.483 31 A HA 0.621 4.941 4.320 0.001 0.000 0.238 31 A C 0.453 178.057 177.584 0.033 0.000 1.070 31 A CA 0.280 52.324 52.037 0.011 0.000 0.770 31 A CB 0.208 19.234 19.000 0.044 0.000 1.008 31 A HN 0.826 nan 8.150 nan 0.000 0.497 32 I N 1.852 122.463 120.570 0.069 0.000 2.396 32 I HA 0.242 4.412 4.170 0.001 0.000 0.289 32 I C -0.157 176.057 176.117 0.162 0.000 1.056 32 I CA 0.612 61.997 61.300 0.141 0.000 1.365 32 I CB 1.152 39.233 38.000 0.134 0.000 1.407 32 I HN 0.256 nan 8.210 nan 0.000 0.509 33 V N 5.996 126.055 119.914 0.242 0.000 2.448 33 V HA 0.659 4.779 4.120 0.001 0.000 0.295 33 V C 0.571 176.830 176.094 0.276 0.000 1.025 33 V CA -0.728 61.703 62.300 0.218 0.000 0.859 33 V CB 1.455 33.404 31.823 0.211 0.000 0.988 33 V HN 0.852 nan 8.190 nan 0.000 0.431 34 G N 4.830 113.789 108.800 0.265 0.000 2.332 34 G HA2 0.657 4.618 3.960 0.001 0.000 0.310 34 G HA3 0.657 4.618 3.960 0.001 0.000 0.310 34 G C -0.864 174.238 174.900 0.336 0.000 1.123 34 G CA -0.504 44.848 45.100 0.420 0.000 0.873 34 G HN 0.623 nan 8.290 nan 0.000 0.460 35 L N 2.289 123.700 121.223 0.313 0.000 2.298 35 L HA 0.392 4.733 4.340 0.001 0.000 0.284 35 L C 0.040 177.075 176.870 0.274 0.000 1.013 35 L CA -1.129 53.843 54.840 0.220 0.000 0.824 35 L CB 1.583 43.706 42.059 0.107 0.000 1.221 35 L HN 0.724 nan 8.230 nan 0.000 0.418 36 H N 2.216 121.390 119.070 0.173 0.000 2.483 36 H HA 0.862 5.419 4.556 0.000 0.000 0.338 36 H C -0.286 175.096 175.328 0.089 0.000 1.152 36 H CA -0.089 56.051 56.048 0.153 0.000 1.264 36 H CB 1.939 31.765 29.762 0.107 0.000 1.510 36 H HN 0.674 nan 8.280 nan 0.000 0.530 37 G N 0.782 109.007 108.800 -0.960 0.000 2.559 37 G HA2 0.257 4.218 3.960 0.001 0.000 0.291 37 G HA3 0.257 4.218 3.960 0.001 0.000 0.291 37 G C 0.291 174.884 174.900 -0.512 0.000 1.424 37 G CA -0.208 44.472 45.100 -0.700 0.000 0.786 37 G HN 0.755 nan 8.290 nan 0.000 0.485 38 T N -2.099 112.311 114.554 -0.240 0.000 2.976 38 T HA 0.207 4.557 4.350 0.001 0.000 0.257 38 T C 1.004 175.677 174.700 -0.046 0.000 1.051 38 T CA 0.430 62.484 62.100 -0.078 0.000 1.141 38 T CB 0.126 68.980 68.868 -0.023 0.000 0.881 38 T HN 0.324 nan 8.240 nan 0.000 0.461 39 R N 1.431 121.896 120.500 -0.059 0.000 2.255 39 R HA 0.336 4.676 4.340 0.001 0.000 0.326 39 R C 0.973 177.249 176.300 -0.041 0.000 0.986 39 R CA -0.265 55.813 56.100 -0.037 0.000 0.847 39 R CB 1.292 31.573 30.300 -0.031 0.000 1.111 39 R HN 0.380 nan 8.270 nan 0.000 0.452 40 E N 2.317 122.502 120.200 -0.026 0.000 2.150 40 E HA -0.214 4.136 4.350 0.001 0.000 0.193 40 E C 0.390 176.971 176.600 -0.031 0.000 0.985 40 E CA 1.530 57.915 56.400 -0.025 0.000 0.814 40 E CB 0.480 30.172 29.700 -0.015 0.000 0.752 40 E HN 0.563 nan 8.360 nan 0.000 0.466 41 E N 0.931 121.115 120.200 -0.027 0.000 2.015 41 E HA -0.159 4.192 4.350 0.001 0.000 0.191 41 E C 1.969 178.551 176.600 -0.031 0.000 0.991 41 E CA 1.066 57.450 56.400 -0.027 0.000 0.802 41 E CB -0.171 29.516 29.700 -0.022 0.000 0.759 41 E HN 0.080 nan 8.360 nan 0.000 0.447 42 K N 0.530 120.911 120.400 -0.032 0.000 2.160 42 K HA -0.152 4.168 4.320 0.001 0.000 0.206 42 K C 2.171 178.749 176.600 -0.038 0.000 1.047 42 K CA 1.043 57.310 56.287 -0.033 0.000 0.930 42 K CB -0.276 32.204 32.500 -0.034 0.000 0.720 42 K HN 0.164 nan 8.250 nan 0.000 0.450 43 L N 0.879 122.077 121.223 -0.042 0.000 2.023 43 L HA -0.152 4.188 4.340 0.001 0.000 0.205 43 L C 2.252 179.096 176.870 -0.044 0.000 1.073 43 L CA 1.262 56.077 54.840 -0.042 0.000 0.745 43 L CB -0.267 41.767 42.059 -0.041 0.000 0.900 43 L HN 0.080 nan 8.230 nan 0.000 0.435 44 K N -0.087 120.284 120.400 -0.048 0.000 2.360 44 K HA -0.169 4.151 4.320 0.001 0.000 0.201 44 K C 1.812 178.382 176.600 -0.050 0.000 1.046 44 K CA 0.978 57.232 56.287 -0.056 0.000 0.945 44 K CB 0.014 32.481 32.500 -0.054 0.000 0.750 44 K HN 0.429 nan 8.250 nan 0.000 0.464 45 E N 0.847 121.021 120.200 -0.043 0.000 2.051 45 E HA -0.083 4.268 4.350 0.001 0.000 0.189 45 E C 2.010 178.584 176.600 -0.044 0.000 0.979 45 E CA 0.446 56.823 56.400 -0.039 0.000 0.803 45 E CB 0.040 29.721 29.700 -0.033 0.000 0.761 45 E HN 0.181 nan 8.360 nan 0.000 0.451 46 L N 0.848 122.045 121.223 -0.044 0.000 2.083 46 L HA -0.205 4.135 4.340 0.001 0.000 0.209 46 L C 2.393 179.222 176.870 -0.069 0.000 1.083 46 L CA 1.042 55.851 54.840 -0.051 0.000 0.752 46 L CB -0.408 41.627 42.059 -0.041 0.000 0.899 46 L HN 0.139 nan 8.230 nan 0.000 0.433 47 A N 0.160 122.942 122.820 -0.064 0.000 1.837 47 A HA -0.300 4.021 4.320 0.001 0.000 0.216 47 A C 2.453 179.989 177.584 -0.079 0.000 1.210 47 A CA 2.241 54.233 52.037 -0.075 0.000 0.632 47 A CB -1.223 17.731 19.000 -0.077 0.000 0.843 47 A HN 0.496 nan 8.150 nan 0.000 0.448 48 A N -0.925 121.855 122.820 -0.067 0.000 1.997 48 A HA -0.268 4.053 4.320 0.001 0.000 0.221 48 A C 2.027 179.578 177.584 -0.054 0.000 1.172 48 A CA 2.147 54.150 52.037 -0.057 0.000 0.645 48 A CB -0.633 18.338 19.000 -0.048 0.000 0.813 48 A HN 0.734 nan 8.150 nan 0.000 0.454 49 E N -0.621 119.543 120.200 -0.060 0.000 2.208 49 E HA -0.054 4.296 4.350 0.001 0.000 0.193 49 E C 1.746 178.297 176.600 -0.083 0.000 0.988 49 E CA 0.662 57.026 56.400 -0.059 0.000 0.828 49 E CB -0.080 29.588 29.700 -0.054 0.000 0.763 49 E HN 0.693 nan 8.360 nan 0.000 0.478 50 L N -0.913 120.228 121.223 -0.136 0.000 2.307 50 L HA 0.181 4.521 4.340 0.001 0.000 0.211 50 L C 1.537 178.322 176.870 -0.141 0.000 1.099 50 L CA 0.503 55.188 54.840 -0.257 0.000 0.816 50 L CB 0.078 41.838 42.059 -0.499 0.000 0.952 50 L HN 0.351 nan 8.230 nan 0.000 0.455 51 G N -0.211 108.547 108.800 -0.069 0.000 2.826 51 G HA2 -0.184 3.776 3.960 0.001 0.000 0.233 51 G HA3 -0.184 3.776 3.960 0.001 0.000 0.233 51 G C -0.334 174.581 174.900 0.025 0.000 1.296 51 G CA -0.531 44.569 45.100 -0.001 0.000 1.001 51 G HN 0.078 nan 8.290 nan 0.000 0.576 52 E N 1.259 121.511 120.200 0.088 0.000 2.280 52 E HA 0.695 5.046 4.350 0.001 0.000 0.261 52 E C 0.898 177.611 176.600 0.188 0.000 1.088 52 E CA -0.419 56.030 56.400 0.081 0.000 0.915 52 E CB 0.692 30.418 29.700 0.044 0.000 1.141 52 E HN 0.622 nan 8.360 nan 0.000 0.433 53 R N -0.249 120.326 120.500 0.125 0.000 3.407 53 R HA -0.194 4.146 4.340 0.001 0.000 0.277 53 R C -0.776 175.683 176.300 0.264 0.000 1.119 53 R CA 0.176 56.393 56.100 0.196 0.000 0.750 53 R CB -1.657 28.732 30.300 0.148 0.000 1.258 53 R HN 0.268 nan 8.270 nan 0.000 0.432 54 I N 0.181 120.833 120.570 0.137 0.000 2.582 54 I HA 0.469 4.639 4.170 0.001 0.000 0.292 54 I C -0.094 176.016 176.117 -0.011 0.000 1.066 54 I CA -0.317 61.065 61.300 0.136 0.000 1.053 54 I CB 1.522 39.540 38.000 0.030 0.000 1.241 54 I HN -0.052 nan 8.210 nan 0.000 0.421 55 F N 4.542 124.483 119.950 -0.014 0.000 2.575 55 F HA 0.781 5.309 4.527 0.001 0.000 0.330 55 F C -0.298 175.348 175.800 -0.256 0.000 1.056 55 F CA -1.024 56.876 58.000 -0.166 0.000 0.964 55 F CB 1.906 40.830 39.000 -0.126 0.000 1.258 55 F HN -0.058 nan 8.300 nan 0.000 0.484 56 V N 1.831 121.526 119.914 -0.364 0.000 2.638 56 V HA 0.427 4.548 4.120 0.001 0.000 0.306 56 V C -1.386 174.397 176.094 -0.519 0.000 1.052 56 V CA -0.875 61.257 62.300 -0.280 0.000 0.885 56 V CB 2.008 33.736 31.823 -0.158 0.000 0.999 56 V HN 0.514 nan 8.190 nan 0.000 0.424 57 F N 6.139 126.155 119.950 0.110 0.000 2.810 57 F HA 0.442 4.970 4.527 0.001 0.000 0.373 57 F C -2.356 173.527 175.800 0.139 0.000 1.174 57 F CA -2.027 56.047 58.000 0.123 0.000 1.141 57 F CB 1.874 40.956 39.000 0.137 0.000 1.420 57 F HN 0.287 nan 8.300 nan 0.000 0.518 58 P HA 0.551 nan 4.420 nan 0.000 0.275 58 P C -0.807 176.628 177.300 0.225 0.000 1.228 58 P CA -0.047 63.142 63.100 0.149 0.000 0.786 58 P CB 2.080 33.820 31.700 0.066 0.000 0.927 59 A N 1.985 124.956 122.820 0.251 0.000 2.581 59 A HA 0.334 4.654 4.320 0.001 0.000 0.294 59 A C -1.295 176.441 177.584 0.252 0.000 1.035 59 A CA -0.761 51.409 52.037 0.222 0.000 0.684 59 A CB 0.763 19.873 19.000 0.185 0.000 1.282 59 A HN 0.619 nan 8.150 nan 0.000 0.417 60 N N 1.872 120.654 118.700 0.138 0.000 2.422 60 N HA 0.360 5.100 4.740 0.001 0.000 0.266 60 N C 0.362 175.919 175.510 0.079 0.000 1.007 60 N CA -0.459 52.655 53.050 0.107 0.000 0.941 60 N CB 0.857 39.382 38.487 0.063 0.000 1.115 60 N HN 0.620 nan 8.380 nan 0.000 0.492 61 L N 2.290 123.563 121.223 0.083 0.000 2.395 61 L HA -0.030 4.310 4.340 0.001 0.000 0.218 61 L C 2.105 178.981 176.870 0.009 0.000 1.130 61 L CA 0.334 55.188 54.840 0.024 0.000 0.826 61 L CB -0.136 41.937 42.059 0.023 0.000 0.941 61 L HN 0.515 nan 8.230 nan 0.000 0.451 62 S N -0.774 114.938 115.700 0.021 0.000 2.440 62 S HA -0.146 4.325 4.470 0.001 0.000 0.238 62 S C 0.831 175.437 174.600 0.010 0.000 1.010 62 S CA 0.954 59.162 58.200 0.012 0.000 0.972 62 S CB -0.276 62.934 63.200 0.018 0.000 0.774 62 S HN 0.359 nan 8.310 nan 0.000 0.501 63 D N 0.639 121.047 120.400 0.012 0.000 2.485 63 D HA 0.235 4.875 4.640 0.001 0.000 0.229 63 D C 0.929 177.231 176.300 0.004 0.000 1.101 63 D CA -0.433 53.574 54.000 0.012 0.000 0.906 63 D CB 0.404 41.216 40.800 0.019 0.000 1.019 63 D HN 0.007 nan 8.370 nan 0.000 0.516 64 R N 2.407 122.910 120.500 0.005 0.000 2.159 64 R HA -0.229 4.112 4.340 0.001 0.000 0.249 64 R C 1.206 177.502 176.300 -0.007 0.000 1.136 64 R CA 1.764 57.865 56.100 0.002 0.000 0.951 64 R CB 0.202 30.512 30.300 0.016 0.000 0.876 64 R HN 0.377 nan 8.270 nan 0.000 0.440 65 E N -0.179 120.022 120.200 0.000 0.000 2.110 65 E HA -0.175 4.175 4.350 0.001 0.000 0.193 65 E C 1.848 178.445 176.600 -0.005 0.000 0.988 65 E CA 1.362 57.761 56.400 -0.002 0.000 0.804 65 E CB -0.308 29.395 29.700 0.005 0.000 0.745 65 E HN 0.543 nan 8.360 nan 0.000 0.458 66 A N 0.912 123.733 122.820 0.001 0.000 1.968 66 A HA -0.072 4.248 4.320 0.001 0.000 0.217 66 A C 2.603 180.176 177.584 -0.018 0.000 1.169 66 A CA 0.976 53.017 52.037 0.007 0.000 0.638 66 A CB -0.466 18.550 19.000 0.027 0.000 0.812 66 A HN 0.124 nan 8.150 nan 0.000 0.446 67 V N 0.326 120.216 119.914 -0.039 0.000 2.261 67 V HA -0.295 3.826 4.120 0.001 0.000 0.246 67 V C 2.449 178.488 176.094 -0.092 0.000 1.047 67 V CA 2.401 64.651 62.300 -0.083 0.000 1.015 67 V CB -0.690 31.084 31.823 -0.082 0.000 0.642 67 V HN 0.551 nan 8.190 nan 0.000 0.446 68 K N 0.222 120.580 120.400 -0.070 0.000 2.074 68 K HA -0.204 4.116 4.320 0.001 0.000 0.209 68 K C 2.266 178.826 176.600 -0.067 0.000 1.048 68 K CA 1.684 57.927 56.287 -0.073 0.000 0.926 68 K CB -0.456 32.014 32.500 -0.051 0.000 0.713 68 K HN 0.494 nan 8.250 nan 0.000 0.444 69 A N 1.587 124.381 122.820 -0.043 0.000 1.930 69 A HA -0.115 4.205 4.320 0.001 0.000 0.217 69 A C 2.073 179.630 177.584 -0.046 0.000 1.175 69 A CA 0.882 52.904 52.037 -0.026 0.000 0.627 69 A CB -0.576 18.427 19.000 0.005 0.000 0.815 69 A HN 0.271 nan 8.150 nan 0.000 0.443 70 L N -0.399 120.783 121.223 -0.067 0.000 2.043 70 L HA -0.203 4.137 4.340 0.001 0.000 0.212 70 L C 2.474 179.198 176.870 -0.244 0.000 1.075 70 L CA 2.030 56.791 54.840 -0.131 0.000 0.752 70 L CB -0.928 41.039 42.059 -0.154 0.000 0.891 70 L HN 0.465 nan 8.230 nan 0.000 0.432 71 G N -0.969 107.716 108.800 -0.192 0.000 2.453 71 G HA2 -0.311 3.649 3.960 0.001 0.000 0.215 71 G HA3 -0.311 3.649 3.960 0.001 0.000 0.215 71 G C 1.319 176.113 174.900 -0.178 0.000 1.201 71 G CA 0.755 45.737 45.100 -0.196 0.000 0.784 71 G HN 0.477 nan 8.290 nan 0.000 0.545 72 Q N 0.214 119.943 119.800 -0.118 0.000 2.096 72 Q HA -0.070 4.270 4.340 0.001 0.000 0.204 72 Q C 2.589 178.548 176.000 -0.069 0.000 0.982 72 Q CA 1.510 57.266 55.803 -0.078 0.000 0.850 72 Q CB -0.149 28.563 28.738 -0.044 0.000 0.901 72 Q HN 0.420 nan 8.270 nan 0.000 0.422 73 K N 0.458 120.822 120.400 -0.061 0.000 1.987 73 K HA -0.206 4.114 4.320 0.001 0.000 0.216 73 K C 2.220 178.782 176.600 -0.064 0.000 1.051 73 K CA 1.312 57.615 56.287 0.026 0.000 0.942 73 K CB -0.435 32.154 32.500 0.148 0.000 0.722 73 K HN 0.207 nan 8.250 nan 0.000 0.444 74 A N 1.635 124.142 122.820 -0.521 0.000 1.869 74 A HA -0.316 4.005 4.320 0.001 0.000 0.218 74 A C 2.114 179.539 177.584 -0.265 0.000 1.203 74 A CA 2.386 53.998 52.037 -0.709 0.000 0.638 74 A CB -0.805 17.667 19.000 -0.881 0.000 0.831 74 A HN 0.465 nan 8.150 nan 0.000 0.450 75 E N -0.157 119.918 120.200 -0.207 0.000 2.160 75 E HA -0.229 4.122 4.350 0.001 0.000 0.195 75 E C 1.906 178.456 176.600 -0.083 0.000 0.991 75 E CA 2.002 58.324 56.400 -0.130 0.000 0.810 75 E CB -0.216 29.422 29.700 -0.103 0.000 0.742 75 E HN 0.766 nan 8.360 nan 0.000 0.466 76 E N -0.478 119.693 120.200 -0.048 0.000 2.075 76 E HA -0.097 4.253 4.350 0.001 0.000 0.190 76 E C 1.861 178.472 176.600 0.018 0.000 0.969 76 E CA 0.692 57.089 56.400 -0.005 0.000 0.815 76 E CB -0.025 29.688 29.700 0.021 0.000 0.776 76 E HN 0.300 nan 8.360 nan 0.000 0.457 77 E N -0.028 120.211 120.200 0.066 0.000 2.150 77 E HA -0.108 4.242 4.350 0.001 0.000 0.193 77 E C 1.931 178.449 176.600 -0.137 0.000 0.985 77 E CA 1.090 57.559 56.400 0.116 0.000 0.814 77 E CB 0.094 29.994 29.700 0.334 0.000 0.752 77 E HN 0.322 nan 8.360 nan 0.000 0.466 78 M N -1.011 118.405 119.600 -0.307 0.000 2.506 78 M HA 0.093 4.573 4.480 0.001 0.000 0.260 78 M C 0.993 177.166 176.300 -0.212 0.000 1.104 78 M CA 0.777 55.778 55.300 -0.500 0.000 1.112 78 M CB 0.414 32.754 32.600 -0.434 0.000 1.401 78 M HN 0.239 nan 8.290 nan 0.000 0.473 79 G N 1.704 110.437 108.800 -0.111 0.000 2.256 79 G HA2 -0.029 3.931 3.960 0.001 0.000 0.272 79 G HA3 -0.029 3.931 3.960 0.001 0.000 0.272 79 G C 0.343 175.207 174.900 -0.061 0.000 1.076 79 G CA 0.133 45.200 45.100 -0.055 0.000 0.882 79 G HN 0.941 nan 8.290 nan 0.000 0.497 80 G N -2.426 106.328 108.800 -0.077 0.000 3.434 80 G HA2 0.284 4.245 3.960 0.001 0.000 0.686 80 G HA3 0.284 4.245 3.960 0.001 0.000 0.686 80 G C -0.355 174.491 174.900 -0.090 0.000 1.099 80 G CA -0.190 44.866 45.100 -0.074 0.000 0.931 80 G HN 1.538 nan 8.290 nan 0.000 0.520 81 V N 3.619 123.475 119.914 -0.097 0.000 2.408 81 V HA 0.302 4.422 4.120 0.001 0.000 0.267 81 V C 0.808 176.859 176.094 -0.071 0.000 1.047 81 V CA -0.005 62.239 62.300 -0.095 0.000 0.937 81 V CB 1.495 33.249 31.823 -0.115 0.000 0.999 81 V HN 0.770 nan 8.190 nan 0.000 0.472 82 D N 3.904 124.270 120.400 -0.056 0.000 2.271 82 D HA 0.183 4.824 4.640 0.001 0.000 0.206 82 D C 0.400 176.676 176.300 -0.041 0.000 0.967 82 D CA 1.123 55.096 54.000 -0.045 0.000 0.867 82 D CB 0.894 41.673 40.800 -0.034 0.000 0.960 82 D HN 0.435 nan 8.370 nan 0.000 0.509 83 I N 1.679 122.227 120.570 -0.036 0.000 2.497 83 I HA 0.143 4.314 4.170 0.001 0.000 0.284 83 I C -1.224 174.876 176.117 -0.029 0.000 1.060 83 I CA -0.857 60.427 61.300 -0.027 0.000 1.071 83 I CB 2.507 40.501 38.000 -0.010 0.000 1.216 83 I HN -0.224 nan 8.210 nan 0.000 0.442 84 L N 8.848 130.051 121.223 -0.033 0.000 2.265 84 L HA 0.554 4.894 4.340 0.001 0.000 0.289 84 L C -0.730 176.130 176.870 -0.017 0.000 1.033 84 L CA -0.294 54.525 54.840 -0.035 0.000 0.814 84 L CB 1.408 43.439 42.059 -0.045 0.000 1.203 84 L HN 0.304 nan 8.230 nan 0.000 0.423 85 V N 5.458 125.368 119.914 -0.006 0.000 2.311 85 V HA 0.413 4.534 4.120 0.001 0.000 0.275 85 V C -0.085 176.013 176.094 0.006 0.000 1.022 85 V CA -0.713 61.591 62.300 0.005 0.000 0.830 85 V CB 0.846 32.680 31.823 0.019 0.000 1.012 85 V HN 0.704 nan 8.190 nan 0.000 0.452 86 N N 4.174 122.876 118.700 0.003 0.000 2.521 86 N HA 0.121 4.861 4.740 0.001 0.000 0.236 86 N C 0.675 176.190 175.510 0.009 0.000 1.067 86 N CA 0.038 53.087 53.050 -0.001 0.000 0.939 86 N CB 1.187 39.673 38.487 -0.002 0.000 1.201 86 N HN 0.774 nan 8.380 nan 0.000 0.511 87 N N 1.679 120.394 118.700 0.025 0.000 2.516 87 N HA 0.049 4.789 4.740 0.001 0.000 0.197 87 N C 0.243 175.779 175.510 0.045 0.000 1.064 87 N CA -0.128 52.942 53.050 0.032 0.000 0.866 87 N CB 0.239 38.750 38.487 0.040 0.000 1.255 87 N HN 0.399 nan 8.380 nan 0.000 0.447 88 A N -0.301 122.560 122.820 0.068 0.000 2.561 88 A HA 0.489 4.809 4.320 0.001 0.000 0.234 88 A C 0.506 178.123 177.584 0.056 0.000 1.055 88 A CA 0.755 52.842 52.037 0.083 0.000 0.756 88 A CB -0.587 18.501 19.000 0.146 0.000 0.986 88 A HN 0.526 nan 8.150 nan 0.000 0.505 89 G N 0.950 109.789 108.800 0.065 0.000 2.476 89 G HA2 0.528 4.489 3.960 0.001 0.000 0.309 89 G HA3 0.528 4.489 3.960 0.001 0.000 0.309 89 G C -0.700 174.257 174.900 0.095 0.000 1.575 89 G CA -0.174 44.972 45.100 0.078 0.000 0.913 89 G HN 1.484 nan 8.290 nan 0.000 0.623 90 I N -0.426 120.196 120.570 0.087 0.000 2.793 90 I HA 0.957 5.128 4.170 0.001 0.000 0.313 90 I C 0.319 176.469 176.117 0.056 0.000 0.998 90 I CA -0.922 60.410 61.300 0.052 0.000 1.140 90 I CB 2.440 40.458 38.000 0.030 0.000 1.327 90 I HN 0.555 nan 8.210 nan 0.000 0.491 91 T N 0.663 115.199 114.554 -0.031 0.000 2.924 91 T HA 0.625 4.975 4.350 0.001 0.000 0.291 91 T C -0.131 174.552 174.700 -0.028 0.000 1.045 91 T CA -0.978 61.072 62.100 -0.084 0.000 1.015 91 T CB 1.839 70.553 68.868 -0.256 0.000 1.103 91 T HN 0.656 nan 8.240 nan 0.000 0.496 92 R N 2.079 122.578 120.500 -0.003 0.000 2.687 92 R HA 0.305 4.645 4.340 0.001 0.000 0.264 92 R C -1.409 174.913 176.300 0.036 0.000 1.715 92 R CA -0.562 55.550 56.100 0.020 0.000 1.633 92 R CB 0.493 30.820 30.300 0.044 0.000 1.353 92 R HN 0.706 nan 8.270 nan 0.000 0.653 93 D N 0.401 120.808 120.400 0.011 0.000 2.339 93 D HA 0.624 5.264 4.640 0.001 0.000 0.245 93 D C 0.820 177.149 176.300 0.049 0.000 1.115 93 D CA 0.603 54.620 54.000 0.030 0.000 0.917 93 D CB 1.552 42.354 40.800 0.003 0.000 1.192 93 D HN 0.550 nan 8.370 nan 0.000 0.428 94 G N -0.255 108.588 108.800 0.072 0.000 2.340 94 G HA2 0.249 4.209 3.960 0.001 0.000 0.300 94 G HA3 0.249 4.209 3.960 0.001 0.000 0.300 94 G C -1.219 173.740 174.900 0.098 0.000 1.488 94 G CA -1.000 44.142 45.100 0.069 0.000 0.878 94 G HN 0.369 nan 8.290 nan 0.000 0.618 95 L N 0.740 122.014 121.223 0.085 0.000 2.467 95 L HA 0.235 4.576 4.340 0.001 0.000 0.270 95 L C 1.777 178.734 176.870 0.144 0.000 1.205 95 L CA -0.462 54.447 54.840 0.115 0.000 0.828 95 L CB 0.512 42.620 42.059 0.083 0.000 1.101 95 L HN 0.661 nan 8.230 nan 0.000 0.479 96 F N 2.283 122.264 119.950 0.051 0.000 2.134 96 F HA -0.153 4.375 4.527 0.001 0.000 0.299 96 F C 1.860 177.674 175.800 0.024 0.000 1.097 96 F CA 1.485 59.514 58.000 0.049 0.000 1.264 96 F CB 0.043 39.068 39.000 0.042 0.000 1.001 96 F HN 0.209 nan 8.300 nan 0.000 0.479 97 V N 0.149 120.026 119.914 -0.062 0.000 3.217 97 V HA -0.086 4.034 4.120 0.001 0.000 0.264 97 V C 1.748 177.743 176.094 -0.164 0.000 1.135 97 V CA 1.385 63.580 62.300 -0.175 0.000 1.142 97 V CB -0.853 30.967 31.823 -0.004 0.000 0.754 97 V HN 0.271 nan 8.190 nan 0.000 0.484 98 R N -0.636 119.799 120.500 -0.107 0.000 2.397 98 R HA 0.374 4.715 4.340 0.001 0.000 0.241 98 R C 0.706 176.959 176.300 -0.079 0.000 0.914 98 R CA -0.187 55.869 56.100 -0.074 0.000 1.071 98 R CB 0.376 30.662 30.300 -0.023 0.000 1.116 98 R HN 0.409 nan 8.270 nan 0.000 0.524 99 M N 2.202 121.724 119.600 -0.130 0.000 2.162 99 M HA 0.115 4.596 4.480 0.001 0.000 0.356 99 M C 0.038 176.297 176.300 -0.069 0.000 1.303 99 M CA -0.006 55.259 55.300 -0.057 0.000 1.116 99 M CB 0.914 33.519 32.600 0.007 0.000 1.632 99 M HN 0.017 nan 8.290 nan 0.000 0.469 100 S N 2.969 118.669 115.700 -0.000 0.000 2.646 100 S HA 0.247 4.717 4.470 0.001 0.000 0.276 100 S C 0.491 175.124 174.600 0.055 0.000 1.222 100 S CA -0.771 57.431 58.200 0.002 0.000 1.014 100 S CB 1.062 64.269 63.200 0.012 0.000 0.991 100 S HN 0.768 nan 8.310 nan 0.000 0.533 101 D N 1.061 121.483 120.400 0.037 0.000 2.133 101 D HA -0.179 4.461 4.640 0.001 0.000 0.195 101 D C 1.633 178.020 176.300 0.145 0.000 0.997 101 D CA 1.727 55.779 54.000 0.087 0.000 0.840 101 D CB -0.320 40.507 40.800 0.045 0.000 0.947 101 D HN 0.884 nan 8.370 nan 0.000 0.452 102 E N 0.469 120.724 120.200 0.092 0.000 2.110 102 E HA -0.181 4.169 4.350 0.001 0.000 0.193 102 E C 1.090 177.745 176.600 0.093 0.000 0.988 102 E CA 0.961 57.409 56.400 0.080 0.000 0.804 102 E CB 0.183 29.912 29.700 0.049 0.000 0.745 102 E HN 0.098 nan 8.360 nan 0.000 0.458 103 D N -0.123 120.342 120.400 0.109 0.000 2.224 103 D HA -0.140 4.500 4.640 0.001 0.000 0.205 103 D C 1.407 177.804 176.300 0.162 0.000 0.965 103 D CA 0.559 54.627 54.000 0.113 0.000 0.852 103 D CB -0.384 40.479 40.800 0.106 0.000 0.947 103 D HN 0.422 nan 8.370 nan 0.000 0.494 104 W N 1.915 123.235 121.300 0.033 0.000 2.452 104 W HA -0.124 4.536 4.660 0.000 0.000 0.313 104 W C 1.157 177.697 176.519 0.034 0.000 1.176 104 W CA 0.865 58.238 57.345 0.047 0.000 1.350 104 W CB -0.196 29.294 29.460 0.050 0.000 1.148 104 W HN -0.150 nan 8.180 nan 0.000 0.498 105 D N 1.078 121.598 120.400 0.200 0.000 2.137 105 D HA -0.237 4.403 4.640 0.001 0.000 0.189 105 D C 2.333 178.608 176.300 -0.042 0.000 0.998 105 D CA 2.702 56.743 54.000 0.069 0.000 0.839 105 D CB -1.123 39.748 40.800 0.119 0.000 0.962 105 D HN 0.167 nan 8.370 nan 0.000 0.446 106 A N 0.640 123.456 122.820 -0.007 0.000 1.927 106 A HA -0.209 4.111 4.320 0.001 0.000 0.220 106 A C 2.616 180.166 177.584 -0.057 0.000 1.185 106 A CA 1.973 53.999 52.037 -0.019 0.000 0.639 106 A CB -0.931 18.073 19.000 0.007 0.000 0.820 106 A HN 0.183 nan 8.150 nan 0.000 0.451 107 V N -0.035 119.824 119.914 -0.091 0.000 2.343 107 V HA -0.213 3.907 4.120 0.001 0.000 0.247 107 V C 2.546 178.515 176.094 -0.208 0.000 1.051 107 V CA 1.644 63.873 62.300 -0.119 0.000 1.036 107 V CB -0.627 31.127 31.823 -0.116 0.000 0.654 107 V HN 0.506 nan 8.190 nan 0.000 0.451 108 L N 0.579 121.603 121.223 -0.332 0.000 2.005 108 L HA -0.146 4.195 4.340 0.001 0.000 0.207 108 L C 2.949 179.706 176.870 -0.188 0.000 1.072 108 L CA 2.880 57.521 54.840 -0.332 0.000 0.744 108 L CB -1.744 40.068 42.059 -0.413 0.000 0.895 108 L HN 0.644 nan 8.230 nan 0.000 0.433 109 T N -2.304 112.171 114.554 -0.131 0.000 2.788 109 T HA -0.122 4.229 4.350 0.001 0.000 0.268 109 T C 1.902 176.563 174.700 -0.066 0.000 1.044 109 T CA 1.713 63.767 62.100 -0.077 0.000 1.139 109 T CB -0.504 68.341 68.868 -0.038 0.000 0.867 109 T HN 0.057 nan 8.240 nan 0.000 0.454 110 V N 2.505 122.382 119.914 -0.062 0.000 2.273 110 V HA -0.060 4.060 4.120 0.001 0.000 0.242 110 V C 2.570 178.628 176.094 -0.060 0.000 1.035 110 V CA 2.082 64.356 62.300 -0.042 0.000 1.013 110 V CB -0.834 30.981 31.823 -0.014 0.000 0.652 110 V HN 0.592 nan 8.190 nan 0.000 0.452 111 N N -0.552 118.100 118.700 -0.079 0.000 2.459 111 N HA -0.072 4.668 4.740 0.001 0.000 0.181 111 N C 1.278 176.705 175.510 -0.138 0.000 1.046 111 N CA 0.687 53.678 53.050 -0.098 0.000 0.904 111 N CB 0.276 38.692 38.487 -0.119 0.000 0.964 111 N HN 0.274 nan 8.380 nan 0.000 0.444 112 L N -0.768 120.362 121.223 -0.155 0.000 2.775 112 L HA 0.074 4.414 4.340 0.001 0.000 0.175 112 L C 2.307 179.067 176.870 -0.184 0.000 1.110 112 L CA 1.058 55.782 54.840 -0.193 0.000 0.862 112 L CB -0.835 41.098 42.059 -0.211 0.000 1.381 112 L HN -0.079 nan 8.230 nan 0.000 0.499 113 T N -1.729 112.746 114.554 -0.132 0.000 2.915 113 T HA -0.124 4.226 4.350 0.001 0.000 0.269 113 T C 2.032 176.745 174.700 0.021 0.000 1.071 113 T CA 1.932 64.003 62.100 -0.049 0.000 1.132 113 T CB -0.384 68.452 68.868 -0.053 0.000 0.878 113 T HN 0.471 nan 8.240 nan 0.000 0.479 114 S N 0.352 116.030 115.700 -0.037 0.000 2.406 114 S HA -0.014 4.456 4.470 0.001 0.000 0.228 114 S C 2.041 176.592 174.600 -0.082 0.000 1.020 114 S CA 0.988 59.159 58.200 -0.049 0.000 0.965 114 S CB -0.777 62.390 63.200 -0.055 0.000 0.798 114 S HN 0.370 nan 8.310 nan 0.000 0.488 115 V N 1.557 121.412 119.914 -0.098 0.000 2.295 115 V HA -0.107 4.013 4.120 0.001 0.000 0.246 115 V C 2.160 178.166 176.094 -0.146 0.000 1.049 115 V CA 2.134 64.365 62.300 -0.115 0.000 1.024 115 V CB -1.146 30.598 31.823 -0.132 0.000 0.648 115 V HN 0.633 nan 8.190 nan 0.000 0.447 116 F N 1.649 121.372 119.950 -0.379 0.000 2.095 116 F HA -0.217 4.310 4.527 0.000 0.000 0.298 116 F C 2.302 178.033 175.800 -0.115 0.000 1.104 116 F CA 2.206 59.974 58.000 -0.388 0.000 1.232 116 F CB -0.479 38.270 39.000 -0.419 0.000 0.987 116 F HN 0.152 nan 8.300 nan 0.000 0.475 117 N N 0.696 119.160 118.700 -0.393 0.000 2.250 117 N HA -0.117 4.623 4.740 0.001 0.000 0.181 117 N C 2.196 177.529 175.510 -0.295 0.000 1.017 117 N CA 1.091 53.876 53.050 -0.442 0.000 0.866 117 N CB -0.345 38.046 38.487 -0.160 0.000 0.985 117 N HN 0.380 nan 8.380 nan 0.000 0.429 118 L N 1.198 122.300 121.223 -0.202 0.000 2.027 118 L HA -0.142 4.198 4.340 0.001 0.000 0.206 118 L C 1.915 178.696 176.870 -0.147 0.000 1.074 118 L CA 1.268 56.007 54.840 -0.168 0.000 0.745 118 L CB -0.650 41.317 42.059 -0.153 0.000 0.898 118 L HN 0.145 nan 8.230 nan 0.000 0.433 119 T N -0.780 113.708 114.554 -0.110 0.000 2.759 119 T HA -0.240 4.110 4.350 0.001 0.000 0.269 119 T C 1.976 176.626 174.700 -0.083 0.000 1.042 119 T CA 1.118 63.197 62.100 -0.036 0.000 1.140 119 T CB -0.247 68.704 68.868 0.137 0.000 0.864 119 T HN 0.268 nan 8.240 nan 0.000 0.455 120 R N 0.744 121.125 120.500 -0.199 0.000 2.120 120 R HA -0.087 4.254 4.340 0.001 0.000 0.234 120 R C 2.149 178.362 176.300 -0.144 0.000 1.123 120 R CA 1.044 57.012 56.100 -0.220 0.000 0.975 120 R CB -0.077 29.951 30.300 -0.453 0.000 0.866 120 R HN 0.308 nan 8.270 nan 0.000 0.446 121 E N 0.479 120.588 120.200 -0.151 0.000 2.110 121 E HA -0.142 4.209 4.350 0.001 0.000 0.193 121 E C 1.860 178.411 176.600 -0.080 0.000 0.988 121 E CA 1.003 57.337 56.400 -0.112 0.000 0.804 121 E CB 0.014 29.638 29.700 -0.127 0.000 0.745 121 E HN 0.392 nan 8.360 nan 0.000 0.458 122 L N 0.220 121.394 121.223 -0.083 0.000 2.590 122 L HA 0.055 4.396 4.340 0.001 0.000 0.227 122 L C 2.239 179.079 176.870 -0.049 0.000 1.099 122 L CA 0.729 55.526 54.840 -0.072 0.000 0.872 122 L CB -0.091 41.914 42.059 -0.091 0.000 1.088 122 L HN 0.107 nan 8.230 nan 0.000 0.479 123 T N -4.313 110.222 114.554 -0.031 0.000 2.851 123 T HA -0.195 4.155 4.350 0.001 0.000 0.262 123 T C 1.870 176.566 174.700 -0.006 0.000 1.043 123 T CA 0.910 62.997 62.100 -0.023 0.000 1.140 123 T CB -0.428 68.429 68.868 -0.017 0.000 0.872 123 T HN 0.289 nan 8.240 nan 0.000 0.446 124 H N 2.616 121.652 119.070 -0.055 0.000 2.319 124 H HA -0.033 4.523 4.556 0.000 0.000 0.299 124 H C -0.559 174.743 175.328 -0.043 0.000 1.092 124 H CA 2.123 58.144 56.048 -0.045 0.000 1.302 124 H CB -0.923 28.815 29.762 -0.041 0.000 1.373 124 H HN 0.305 nan 8.280 nan 0.000 0.497 125 P HA -0.190 nan 4.420 nan 0.000 0.215 125 P C 1.879 179.105 177.300 -0.123 0.000 1.157 125 P CA 1.604 64.646 63.100 -0.096 0.000 0.874 125 P CB -0.198 31.469 31.700 -0.054 0.000 0.790 126 M N -2.422 117.117 119.600 -0.102 0.000 2.159 126 M HA -0.158 4.323 4.480 0.001 0.000 0.263 126 M C 2.207 178.440 176.300 -0.112 0.000 1.063 126 M CA 1.918 57.163 55.300 -0.092 0.000 1.110 126 M CB -0.689 31.866 32.600 -0.074 0.000 1.374 126 M HN -0.034 nan 8.290 nan 0.000 0.411 127 M N -0.959 118.551 119.600 -0.150 0.000 2.099 127 M HA -0.188 4.292 4.480 0.001 0.000 0.262 127 M C 2.258 178.447 176.300 -0.186 0.000 1.067 127 M CA 1.621 56.824 55.300 -0.163 0.000 1.124 127 M CB -0.484 32.005 32.600 -0.185 0.000 1.353 127 M HN 0.142 nan 8.290 nan 0.000 0.410 128 R N 0.249 120.584 120.500 -0.275 0.000 2.133 128 R HA -0.159 4.182 4.340 0.001 0.000 0.247 128 R C 1.951 178.179 176.300 -0.120 0.000 1.151 128 R CA 1.704 57.676 56.100 -0.213 0.000 0.971 128 R CB -0.081 30.085 30.300 -0.224 0.000 0.866 128 R HN 0.322 nan 8.270 nan 0.000 0.447 129 R N -0.678 119.759 120.500 -0.104 0.000 2.297 129 R HA 0.085 4.425 4.340 0.001 0.000 0.197 129 R C 0.220 176.484 176.300 -0.060 0.000 0.943 129 R CA 0.036 56.093 56.100 -0.071 0.000 1.038 129 R CB 0.318 30.580 30.300 -0.064 0.000 0.957 129 R HN 0.001 nan 8.270 nan 0.000 0.484 130 R N 0.374 120.834 120.500 -0.068 0.000 3.641 130 R HA -0.193 4.147 4.340 0.001 0.000 0.286 130 R C -1.268 175.004 176.300 -0.045 0.000 1.153 130 R CA 0.852 56.920 56.100 -0.053 0.000 0.775 130 R CB -2.137 28.138 30.300 -0.041 0.000 1.215 130 R HN 0.421 nan 8.270 nan 0.000 0.474 131 N N -1.507 117.162 118.700 -0.051 0.000 2.516 131 N HA 0.631 5.371 4.740 0.001 0.000 0.268 131 N C -1.121 174.360 175.510 -0.049 0.000 1.096 131 N CA 0.266 53.290 53.050 -0.044 0.000 0.954 131 N CB 1.816 40.280 38.487 -0.038 0.000 1.676 131 N HN 0.325 nan 8.380 nan 0.000 0.490 132 G N 1.562 110.335 108.800 -0.046 0.000 2.377 132 G HA2 0.441 4.401 3.960 0.001 0.000 0.297 132 G HA3 0.441 4.401 3.960 0.001 0.000 0.297 132 G C -2.073 172.800 174.900 -0.046 0.000 1.547 132 G CA -0.809 44.263 45.100 -0.047 0.000 0.833 132 G HN 0.390 nan 8.290 nan 0.000 0.583 133 R N 0.220 120.694 120.500 -0.043 0.000 2.532 133 R HA 0.536 4.877 4.340 0.001 0.000 0.297 133 R C -1.038 175.240 176.300 -0.038 0.000 0.984 133 R CA -0.720 55.354 56.100 -0.043 0.000 0.884 133 R CB 1.889 32.165 30.300 -0.039 0.000 1.182 133 R HN 0.502 nan 8.270 nan 0.000 0.442 134 I N 4.786 125.333 120.570 -0.039 0.000 2.382 134 I HA 0.454 4.624 4.170 0.001 0.000 0.286 134 I C -0.193 175.912 176.117 -0.021 0.000 1.002 134 I CA -0.537 60.747 61.300 -0.027 0.000 1.135 134 I CB 1.472 39.456 38.000 -0.026 0.000 1.288 134 I HN 0.376 nan 8.210 nan 0.000 0.448 135 I N 6.375 126.939 120.570 -0.011 0.000 2.418 135 I HA 0.363 4.534 4.170 0.001 0.000 0.287 135 I C -0.733 175.385 176.117 0.002 0.000 1.008 135 I CA -0.585 60.710 61.300 -0.008 0.000 1.104 135 I CB 1.504 39.499 38.000 -0.009 0.000 1.264 135 I HN 0.467 nan 8.210 nan 0.000 0.438 136 N N 7.040 125.741 118.700 0.002 0.000 2.407 136 N HA 0.417 5.157 4.740 0.001 0.000 0.277 136 N C -0.745 174.758 175.510 -0.012 0.000 0.995 136 N CA -0.566 52.489 53.050 0.007 0.000 0.903 136 N CB 2.336 40.842 38.487 0.032 0.000 1.218 136 N HN 0.358 nan 8.380 nan 0.000 0.487 137 I N 1.564 122.126 120.570 -0.012 0.000 2.308 137 I HA 0.116 4.286 4.170 0.001 0.000 0.293 137 I C 1.528 177.620 176.117 -0.041 0.000 1.078 137 I CA 0.070 61.357 61.300 -0.022 0.000 1.292 137 I CB -0.171 37.825 38.000 -0.006 0.000 1.423 137 I HN 0.386 nan 8.210 nan 0.000 0.493 138 T N 4.197 118.712 114.554 -0.064 0.000 3.440 138 T HA 0.461 4.811 4.350 0.001 0.000 0.308 138 T C 0.115 174.764 174.700 -0.084 0.000 1.249 138 T CA -0.170 61.872 62.100 -0.097 0.000 0.903 138 T CB 1.056 69.864 68.868 -0.099 0.000 2.240 138 T HN 0.622 nan 8.240 nan 0.000 0.546 139 S N -1.104 114.545 115.700 -0.085 0.000 2.537 139 S HA 0.351 4.821 4.470 0.001 0.000 0.271 139 S C 0.781 175.386 174.600 0.007 0.000 1.148 139 S CA -0.444 57.737 58.200 -0.031 0.000 0.868 139 S CB 0.913 64.135 63.200 0.037 0.000 1.115 139 S HN 0.710 nan 8.310 nan 0.000 0.461 140 I N 3.809 124.409 120.570 0.049 0.000 2.229 140 I HA -0.154 4.017 4.170 0.001 0.000 0.250 140 I C 1.689 177.881 176.117 0.125 0.000 1.096 140 I CA 1.887 63.277 61.300 0.151 0.000 1.358 140 I CB -0.098 37.994 38.000 0.154 0.000 1.047 140 I HN 0.608 nan 8.210 nan 0.000 0.422 141 V N 1.129 121.099 119.914 0.094 0.000 2.594 141 V HA -0.207 3.913 4.120 0.001 0.000 0.253 141 V C 2.413 178.548 176.094 0.069 0.000 1.069 141 V CA 1.938 64.306 62.300 0.113 0.000 1.082 141 V CB -0.904 31.023 31.823 0.174 0.000 0.680 141 V HN 0.683 nan 8.190 nan 0.000 0.469 142 G N -0.975 107.833 108.800 0.012 0.000 2.443 142 G HA2 -0.144 3.816 3.960 0.001 0.000 0.219 142 G HA3 -0.144 3.816 3.960 0.001 0.000 0.219 142 G C 1.556 176.472 174.900 0.027 0.000 1.131 142 G CA 1.171 46.258 45.100 -0.022 0.000 0.775 142 G HN 0.415 nan 8.290 nan 0.000 0.547 143 V N 1.123 121.081 119.914 0.074 0.000 2.331 143 V HA -0.085 4.035 4.120 0.001 0.000 0.242 143 V C 3.251 179.382 176.094 0.062 0.000 1.034 143 V CA 2.316 64.669 62.300 0.089 0.000 1.027 143 V CB -0.466 31.463 31.823 0.175 0.000 0.667 143 V HN 0.584 nan 8.190 nan 0.000 0.457 144 T N -1.979 112.616 114.554 0.069 0.000 2.985 144 T HA 0.302 4.652 4.350 0.001 0.000 0.266 144 T C 1.127 175.862 174.700 0.057 0.000 1.076 144 T CA 0.885 63.018 62.100 0.056 0.000 1.135 144 T CB -0.154 68.754 68.868 0.068 0.000 0.890 144 T HN 1.273 nan 8.240 nan 0.000 0.480 145 G N 0.841 109.681 108.800 0.068 0.000 2.758 145 G HA2 0.063 4.023 3.960 0.001 0.000 0.686 145 G HA3 0.063 4.023 3.960 0.001 0.000 0.686 145 G C -0.922 174.035 174.900 0.096 0.000 1.389 145 G CA -0.365 44.778 45.100 0.072 0.000 0.845 145 G HN 0.842 nan 8.290 nan 0.000 0.572 146 N N 0.255 119.019 118.700 0.106 0.000 2.521 146 N HA 0.605 5.345 4.740 0.001 0.000 0.269 146 N C -2.596 172.980 175.510 0.109 0.000 1.079 146 N CA -0.849 52.273 53.050 0.121 0.000 0.980 146 N CB 2.387 40.975 38.487 0.169 0.000 1.667 146 N HN 0.522 nan 8.380 nan 0.000 0.498 147 P HA 0.223 nan 4.420 nan 0.000 0.267 147 P C 0.673 178.033 177.300 0.100 0.000 1.200 147 P CA 0.659 63.811 63.100 0.087 0.000 0.772 147 P CB 0.539 32.280 31.700 0.068 0.000 0.855 148 G N 1.802 110.668 108.800 0.111 0.000 2.199 148 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 148 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 148 G C 0.321 175.297 174.900 0.128 0.000 0.982 148 G CA 0.045 45.211 45.100 0.109 0.000 0.632 148 G HN 0.615 nan 8.290 nan 0.000 0.529 149 Q N -0.699 119.193 119.800 0.154 0.000 2.248 149 Q HA 0.622 4.963 4.340 0.001 0.000 0.324 149 Q C 1.764 177.895 176.000 0.219 0.000 0.867 149 Q CA 0.312 56.227 55.803 0.186 0.000 1.101 149 Q CB 0.952 29.809 28.738 0.199 0.000 1.328 149 Q HN 0.581 nan 8.270 nan 0.000 0.408 150 A N 2.043 125.006 122.820 0.240 0.000 1.873 150 A HA -0.309 4.011 4.320 0.001 0.000 0.218 150 A C 1.947 179.731 177.584 0.334 0.000 1.193 150 A CA 2.455 54.654 52.037 0.269 0.000 0.629 150 A CB -0.522 18.675 19.000 0.328 0.000 0.826 150 A HN 0.623 nan 8.150 nan 0.000 0.447 151 N N -1.178 117.742 118.700 0.366 0.000 2.069 151 N HA -0.244 4.496 4.740 0.001 0.000 0.191 151 N C 1.667 177.138 175.510 -0.065 0.000 1.031 151 N CA 2.174 55.258 53.050 0.057 0.000 0.852 151 N CB -1.042 37.492 38.487 0.077 0.000 1.018 151 N HN 0.557 nan 8.380 nan 0.000 0.423 152 Y N 0.959 121.228 120.300 -0.051 0.000 2.145 152 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 152 Y C 2.401 178.268 175.900 -0.053 0.000 1.145 152 Y CA 1.238 59.299 58.100 -0.065 0.000 1.148 152 Y CB -0.617 37.828 38.460 -0.025 0.000 0.981 152 Y HN 0.202 nan 8.280 nan 0.000 0.507 153 C N 0.111 119.431 119.300 0.034 0.000 2.425 153 C HA -0.120 4.340 4.460 0.001 0.000 0.277 153 C C 3.037 177.980 174.990 -0.078 0.000 1.280 153 C CA 1.024 60.024 59.018 -0.031 0.000 1.744 153 C CB -1.800 25.980 27.740 0.067 0.000 1.989 153 C HN 0.717 nan 8.230 nan 0.000 0.491 154 A N 1.332 124.125 122.820 -0.045 0.000 1.902 154 A HA -0.173 4.148 4.320 0.001 0.000 0.217 154 A C 2.339 179.833 177.584 -0.150 0.000 1.181 154 A CA 2.418 54.427 52.037 -0.047 0.000 0.623 154 A CB -0.925 18.088 19.000 0.022 0.000 0.818 154 A HN 0.693 nan 8.150 nan 0.000 0.443 155 S N -0.754 114.792 115.700 -0.256 0.000 2.402 155 S HA -0.107 4.364 4.470 0.001 0.000 0.229 155 S C 1.820 176.260 174.600 -0.266 0.000 1.021 155 S CA 1.354 59.384 58.200 -0.283 0.000 0.974 155 S CB -0.157 62.851 63.200 -0.319 0.000 0.800 155 S HN 0.428 nan 8.310 nan 0.000 0.484 156 K N 1.417 121.618 120.400 -0.332 0.000 2.211 156 K HA 0.364 4.685 4.320 0.001 0.000 0.201 156 K C 2.476 178.985 176.600 -0.153 0.000 1.052 156 K CA 0.991 57.097 56.287 -0.300 0.000 0.973 156 K CB -0.917 31.302 32.500 -0.470 0.000 0.766 156 K HN 0.465 nan 8.250 nan 0.000 0.466 157 A N 1.271 124.025 122.820 -0.110 0.000 1.902 157 A HA -0.071 4.249 4.320 0.001 0.000 0.217 157 A C 2.432 179.999 177.584 -0.027 0.000 1.181 157 A CA 2.067 54.077 52.037 -0.046 0.000 0.623 157 A CB -1.144 17.844 19.000 -0.020 0.000 0.818 157 A HN 0.342 nan 8.150 nan 0.000 0.443 158 G N -0.168 108.607 108.800 -0.042 0.000 2.440 158 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 158 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 158 G C 1.465 176.377 174.900 0.020 0.000 1.154 158 G CA 1.218 46.309 45.100 -0.016 0.000 0.767 158 G HN 0.466 nan 8.290 nan 0.000 0.552 159 L N 0.849 122.058 121.223 -0.022 0.000 2.043 159 L HA -0.056 4.284 4.340 0.001 0.000 0.212 159 L C 2.671 179.598 176.870 0.095 0.000 1.075 159 L CA 1.455 56.313 54.840 0.029 0.000 0.752 159 L CB -0.389 41.643 42.059 -0.046 0.000 0.891 159 L HN 0.314 nan 8.230 nan 0.000 0.432 160 I N -1.105 119.485 120.570 0.035 0.000 2.315 160 I HA -0.171 4.000 4.170 0.001 0.000 0.248 160 I C 2.355 178.499 176.117 0.045 0.000 1.117 160 I CA 1.232 62.549 61.300 0.028 0.000 1.404 160 I CB -0.916 37.085 38.000 0.001 0.000 1.071 160 I HN 0.391 nan 8.210 nan 0.000 0.419 161 G N 0.132 108.969 108.800 0.061 0.000 2.464 161 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 161 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 161 G C 1.530 176.486 174.900 0.092 0.000 1.138 161 G CA -0.008 45.126 45.100 0.057 0.000 0.793 161 G HN 0.304 nan 8.290 nan 0.000 0.539 162 F N 2.374 122.315 119.950 -0.014 0.000 2.134 162 F HA -0.048 4.479 4.527 0.000 0.000 0.299 162 F C 2.743 178.544 175.800 0.001 0.000 1.097 162 F CA 1.710 59.710 58.000 0.001 0.000 1.264 162 F CB -0.295 38.711 39.000 0.010 0.000 1.001 162 F HN 0.133 nan 8.300 nan 0.000 0.479 163 S N 0.598 116.287 115.700 -0.019 0.000 2.356 163 S HA -0.205 4.265 4.470 0.001 0.000 0.223 163 S C 1.908 176.417 174.600 -0.152 0.000 1.032 163 S CA 1.630 59.754 58.200 -0.126 0.000 1.005 163 S CB -0.319 62.875 63.200 -0.010 0.000 0.867 163 S HN 0.406 nan 8.310 nan 0.000 0.449 164 K N 1.016 121.364 120.400 -0.087 0.000 2.002 164 K HA -0.053 4.267 4.320 0.001 0.000 0.209 164 K C 2.561 179.098 176.600 -0.105 0.000 1.048 164 K CA 1.432 57.672 56.287 -0.078 0.000 0.930 164 K CB -0.463 32.013 32.500 -0.040 0.000 0.714 164 K HN 0.255 nan 8.250 nan 0.000 0.438 165 S N 1.172 116.805 115.700 -0.112 0.000 2.370 165 S HA -0.155 4.316 4.470 0.001 0.000 0.226 165 S C 1.972 176.470 174.600 -0.170 0.000 1.033 165 S CA 1.073 59.204 58.200 -0.114 0.000 1.011 165 S CB -0.213 62.938 63.200 -0.080 0.000 0.852 165 S HN 0.234 nan 8.310 nan 0.000 0.457 166 L N 1.876 122.916 121.223 -0.305 0.000 2.027 166 L HA 0.164 4.504 4.340 0.001 0.000 0.206 166 L C 2.596 179.351 176.870 -0.192 0.000 1.074 166 L CA 2.096 56.750 54.840 -0.310 0.000 0.745 166 L CB -1.386 40.350 42.059 -0.538 0.000 0.898 166 L HN 0.334 nan 8.230 nan 0.000 0.433 167 A N -1.085 121.629 122.820 -0.177 0.000 1.917 167 A HA -0.319 4.001 4.320 0.001 0.000 0.219 167 A C 2.220 179.744 177.584 -0.100 0.000 1.182 167 A CA 2.178 54.140 52.037 -0.125 0.000 0.633 167 A CB -0.674 18.259 19.000 -0.111 0.000 0.819 167 A HN 0.678 nan 8.150 nan 0.000 0.448 168 Q N -1.312 118.432 119.800 -0.093 0.000 2.084 168 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 168 Q C 2.157 178.120 176.000 -0.061 0.000 0.978 168 Q CA 1.596 57.356 55.803 -0.071 0.000 0.844 168 Q CB -0.125 28.578 28.738 -0.059 0.000 0.898 168 Q HN 0.860 nan 8.270 nan 0.000 0.426 169 E N 0.657 120.817 120.200 -0.067 0.000 2.106 169 E HA -0.143 4.208 4.350 0.001 0.000 0.192 169 E C 1.569 178.142 176.600 -0.045 0.000 0.984 169 E CA 0.985 57.354 56.400 -0.051 0.000 0.806 169 E CB 0.135 29.801 29.700 -0.057 0.000 0.750 169 E HN 0.516 nan 8.360 nan 0.000 0.458 170 I N -3.722 116.813 120.570 -0.059 0.000 3.974 170 I HA 0.437 4.607 4.170 0.001 0.000 0.334 170 I C 1.673 177.760 176.117 -0.051 0.000 1.437 170 I CA 0.053 61.322 61.300 -0.051 0.000 1.113 170 I CB 0.697 38.663 38.000 -0.056 0.000 1.063 170 I HN -0.059 nan 8.210 nan 0.000 0.400 171 A N 2.147 124.935 122.820 -0.053 0.000 1.933 171 A HA -0.193 4.127 4.320 0.001 0.000 0.218 171 A C 2.557 180.123 177.584 -0.031 0.000 1.175 171 A CA 2.173 54.180 52.037 -0.049 0.000 0.628 171 A CB -0.811 18.153 19.000 -0.060 0.000 0.814 171 A HN 0.686 nan 8.150 nan 0.000 0.444 172 S N -0.704 114.981 115.700 -0.025 0.000 2.419 172 S HA -0.096 4.374 4.470 0.001 0.000 0.233 172 S C 1.512 176.101 174.600 -0.017 0.000 1.016 172 S CA 0.870 59.062 58.200 -0.014 0.000 0.974 172 S CB -0.271 62.922 63.200 -0.012 0.000 0.786 172 S HN 0.458 nan 8.310 nan 0.000 0.492 173 R N 1.525 122.009 120.500 -0.028 0.000 2.449 173 R HA 0.249 4.590 4.340 0.001 0.000 0.262 173 R C -0.194 176.083 176.300 -0.037 0.000 1.006 173 R CA 0.019 56.097 56.100 -0.036 0.000 1.104 173 R CB -0.970 29.301 30.300 -0.048 0.000 1.206 173 R HN 0.423 nan 8.270 nan 0.000 0.538 174 N N -0.323 118.361 118.700 -0.027 0.000 2.714 174 N HA -0.148 4.593 4.740 0.001 0.000 0.250 174 N C -0.746 174.743 175.510 -0.034 0.000 1.117 174 N CA 0.876 53.912 53.050 -0.023 0.000 0.719 174 N CB -1.505 36.971 38.487 -0.019 0.000 1.081 174 N HN 0.017 nan 8.380 nan 0.000 0.557 175 V N 0.477 120.365 119.914 -0.044 0.000 2.417 175 V HA 0.545 4.665 4.120 0.001 0.000 0.291 175 V C 0.843 176.903 176.094 -0.057 0.000 1.024 175 V CA -0.539 61.730 62.300 -0.052 0.000 0.861 175 V CB 1.877 33.665 31.823 -0.059 0.000 0.985 175 V HN 0.337 nan 8.190 nan 0.000 0.436 176 T N 1.919 116.439 114.554 -0.057 0.000 2.902 176 T HA 0.755 5.106 4.350 0.001 0.000 0.283 176 T C -0.579 174.081 174.700 -0.067 0.000 1.009 176 T CA -0.730 61.331 62.100 -0.065 0.000 1.051 176 T CB 1.827 70.656 68.868 -0.064 0.000 0.999 176 T HN 0.878 nan 8.240 nan 0.000 0.474 177 V N 2.487 122.356 119.914 -0.075 0.000 2.577 177 V HA 0.741 4.862 4.120 0.001 0.000 0.303 177 V C -1.687 174.371 176.094 -0.061 0.000 1.042 177 V CA -0.669 61.589 62.300 -0.070 0.000 0.872 177 V CB 1.612 33.378 31.823 -0.095 0.000 0.998 177 V HN 1.047 nan 8.190 nan 0.000 0.423 178 N N 3.844 122.518 118.700 -0.043 0.000 2.494 178 N HA 0.616 5.357 4.740 0.001 0.000 0.270 178 N C -1.499 173.995 175.510 -0.026 0.000 1.285 178 N CA -0.235 52.794 53.050 -0.035 0.000 0.812 178 N CB 2.188 40.657 38.487 -0.029 0.000 1.557 178 N HN 0.789 nan 8.380 nan 0.000 0.487 179 C N 0.934 120.214 119.300 -0.033 0.000 2.454 179 C HA 0.661 5.121 4.460 0.001 0.000 0.336 179 C C 0.338 175.290 174.990 -0.063 0.000 1.189 179 C CA -0.602 58.390 59.018 -0.044 0.000 1.877 179 C CB 0.587 28.294 27.740 -0.055 0.000 2.348 179 C HN 0.548 nan 8.230 nan 0.000 0.508 180 I N 2.018 122.549 120.570 -0.065 0.000 2.474 180 I HA 0.542 4.713 4.170 0.001 0.000 0.294 180 I C 0.176 176.220 176.117 -0.122 0.000 1.005 180 I CA -0.158 61.094 61.300 -0.081 0.000 1.113 180 I CB 1.482 39.462 38.000 -0.034 0.000 1.289 180 I HN 0.765 nan 8.210 nan 0.000 0.436 181 A N 8.052 130.752 122.820 -0.199 0.000 2.394 181 A HA 0.672 4.992 4.320 0.001 0.000 0.333 181 A C -2.628 174.919 177.584 -0.062 0.000 1.397 181 A CA -1.573 50.353 52.037 -0.185 0.000 0.884 181 A CB -0.065 18.702 19.000 -0.388 0.000 1.147 181 A HN 0.304 nan 8.150 nan 0.000 0.505 182 P HA 0.243 nan 4.420 nan 0.000 0.271 182 P C 0.957 178.251 177.300 -0.010 0.000 1.216 182 P CA 0.316 63.408 63.100 -0.014 0.000 0.776 182 P CB 1.256 32.936 31.700 -0.033 0.000 0.881 183 G N 1.889 110.710 108.800 0.035 0.000 2.935 183 G HA2 0.199 4.159 3.960 0.001 0.000 0.157 183 G HA3 0.199 4.159 3.960 0.001 0.000 0.157 183 G C -0.791 174.078 174.900 -0.052 0.000 1.712 183 G CA -0.378 44.764 45.100 0.071 0.000 1.071 183 G HN 0.373 nan 8.290 nan 0.000 0.539 184 F N 0.759 120.734 119.950 0.041 0.000 2.405 184 F HA 0.464 4.991 4.527 0.000 0.000 0.355 184 F C 0.141 175.955 175.800 0.024 0.000 1.121 184 F CA -0.529 57.489 58.000 0.030 0.000 1.112 184 F CB 1.527 40.541 39.000 0.023 0.000 1.126 184 F HN -0.085 nan 8.300 nan 0.000 0.481 185 I N 2.002 122.639 120.570 0.112 0.000 2.569 185 I HA 0.235 4.406 4.170 0.001 0.000 0.296 185 I C -0.142 176.018 176.117 0.071 0.000 1.028 185 I CA -1.164 60.178 61.300 0.070 0.000 1.082 185 I CB 1.596 39.610 38.000 0.024 0.000 1.264 185 I HN 0.461 nan 8.210 nan 0.000 0.429 186 E N 3.578 123.813 120.200 0.058 0.000 2.415 186 E HA 0.287 4.637 4.350 0.001 0.000 0.260 186 E C -0.309 176.311 176.600 0.033 0.000 1.016 186 E CA 0.434 56.862 56.400 0.047 0.000 0.924 186 E CB 0.455 30.177 29.700 0.035 0.000 0.961 186 E HN 0.773 nan 8.360 nan 0.000 0.459 187 S N 2.065 117.785 115.700 0.033 0.000 2.694 187 S HA 0.553 5.024 4.470 0.001 0.000 0.273 187 S C -0.772 173.840 174.600 0.019 0.000 1.180 187 S CA -0.670 57.542 58.200 0.020 0.000 0.864 187 S CB 0.223 63.431 63.200 0.013 0.000 1.198 187 S HN 0.626 nan 8.310 nan 0.000 0.499 188 A N 1.295 124.121 122.820 0.010 0.000 2.569 188 A HA 0.502 4.822 4.320 0.001 0.000 0.288 188 A C 0.128 177.721 177.584 0.014 0.000 1.326 188 A CA 0.663 52.705 52.037 0.008 0.000 0.978 188 A CB -1.734 17.265 19.000 -0.000 0.000 1.054 188 A HN 1.333 nan 8.150 nan 0.000 0.558 196 K N 1.204 121.593 120.400 -0.019 0.000 1.991 196 K HA 0.022 4.342 4.320 0.001 0.000 0.207 196 K C 2.058 178.639 176.600 -0.032 0.000 1.045 196 K CA 1.409 57.682 56.287 -0.022 0.000 0.937 196 K CB -0.133 32.357 32.500 -0.017 0.000 0.720 196 K HN 0.016 nan 8.250 nan 0.000 0.438 197 Q N 1.123 120.906 119.800 -0.029 0.000 2.105 197 Q HA -0.337 4.003 4.340 0.001 0.000 0.217 197 Q C 2.197 178.157 176.000 -0.067 0.000 1.029 197 Q CA 2.088 57.867 55.803 -0.039 0.000 0.899 197 Q CB -0.428 28.295 28.738 -0.025 0.000 1.000 197 Q HN 0.328 nan 8.270 nan 0.000 0.414 198 K N 0.227 120.592 120.400 -0.058 0.000 2.062 198 K HA -0.158 4.163 4.320 0.001 0.000 0.205 198 K C 1.765 178.316 176.600 -0.082 0.000 1.051 198 K CA 1.429 57.672 56.287 -0.073 0.000 0.941 198 K CB -0.118 32.357 32.500 -0.041 0.000 0.719 198 K HN 0.089 nan 8.250 nan 0.000 0.440 199 D N 0.306 120.671 120.400 -0.058 0.000 2.123 199 D HA -0.147 4.493 4.640 0.001 0.000 0.196 199 D C 1.678 177.938 176.300 -0.065 0.000 0.992 199 D CA 1.574 55.542 54.000 -0.052 0.000 0.833 199 D CB -0.113 40.666 40.800 -0.035 0.000 0.954 199 D HN 0.316 nan 8.370 nan 0.000 0.455 200 A N -0.078 122.699 122.820 -0.072 0.000 1.940 200 A HA -0.139 4.181 4.320 0.001 0.000 0.219 200 A C 2.450 179.966 177.584 -0.112 0.000 1.176 200 A CA 1.400 53.391 52.037 -0.077 0.000 0.631 200 A CB -0.733 18.226 19.000 -0.069 0.000 0.814 200 A HN 0.416 nan 8.150 nan 0.000 0.446 201 I N -2.062 118.404 120.570 -0.173 0.000 2.333 201 I HA -0.161 4.009 4.170 0.001 0.000 0.246 201 I C 2.513 178.525 176.117 -0.176 0.000 1.106 201 I CA 1.300 62.439 61.300 -0.268 0.000 1.411 201 I CB -0.160 37.527 38.000 -0.522 0.000 1.082 201 I HN 0.281 nan 8.210 nan 0.000 0.420 202 M N 0.847 120.371 119.600 -0.127 0.000 2.279 202 M HA -0.061 4.419 4.480 0.001 0.000 0.264 202 M C 1.950 178.220 176.300 -0.050 0.000 1.062 202 M CA 1.393 56.649 55.300 -0.073 0.000 1.099 202 M CB -0.663 31.905 32.600 -0.053 0.000 1.394 202 M HN 0.206 nan 8.290 nan 0.000 0.426 203 G N -0.722 108.046 108.800 -0.053 0.000 2.534 203 G HA2 -0.149 3.812 3.960 0.001 0.000 0.217 203 G HA3 -0.149 3.812 3.960 0.001 0.000 0.217 203 G C 1.286 176.168 174.900 -0.031 0.000 1.128 203 G CA 0.553 45.632 45.100 -0.036 0.000 0.784 203 G HN 0.466 nan 8.290 nan 0.000 0.542 204 N N 0.029 118.706 118.700 -0.039 0.000 2.236 204 N HA 0.145 4.886 4.740 0.001 0.000 0.196 204 N C 0.096 175.601 175.510 -0.008 0.000 1.114 204 N CA -0.030 53.006 53.050 -0.023 0.000 0.859 204 N CB 0.894 39.366 38.487 -0.025 0.000 0.982 204 N HN 0.261 nan 8.380 nan 0.000 0.493 205 I N 2.202 122.766 120.570 -0.011 0.000 2.281 205 I HA 0.188 4.358 4.170 0.001 0.000 0.293 205 I C -1.507 174.614 176.117 0.006 0.000 1.085 205 I CA -1.791 59.515 61.300 0.009 0.000 1.257 205 I CB 1.492 39.503 38.000 0.019 0.000 1.430 205 I HN -0.292 nan 8.210 nan 0.000 0.489 206 P HA -0.183 nan 4.420 nan 0.000 0.217 206 P C 1.636 178.940 177.300 0.006 0.000 1.148 206 P CA 1.380 64.483 63.100 0.005 0.000 0.828 206 P CB 0.181 31.884 31.700 0.005 0.000 0.783 207 M N -1.679 117.928 119.600 0.012 0.000 2.619 207 M HA 0.018 4.499 4.480 0.001 0.000 0.251 207 M C 0.194 176.500 176.300 0.010 0.000 1.106 207 M CA 0.870 56.177 55.300 0.012 0.000 1.086 207 M CB -0.487 32.123 32.600 0.017 0.000 1.465 207 M HN -0.319 nan 8.290 nan 0.000 0.506 208 K N 1.345 121.749 120.400 0.007 0.000 3.016 208 K HA -0.214 4.106 4.320 0.001 0.000 0.262 208 K C -0.378 176.226 176.600 0.006 0.000 1.043 208 K CA 1.125 57.413 56.287 0.003 0.000 0.761 208 K CB -1.026 31.474 32.500 -0.000 0.000 1.230 208 K HN 0.691 nan 8.250 nan 0.000 0.485 209 R N -1.245 119.263 120.500 0.014 0.000 2.663 209 R HA 0.400 4.740 4.340 0.001 0.000 0.267 209 R C -0.571 175.749 176.300 0.033 0.000 1.038 209 R CA -1.118 54.993 56.100 0.018 0.000 0.886 209 R CB 0.854 31.165 30.300 0.017 0.000 1.249 209 R HN -0.040 nan 8.270 nan 0.000 0.463 210 M N 1.319 120.943 119.600 0.039 0.000 2.198 210 M HA 0.242 4.722 4.480 0.001 0.000 0.315 210 M C 0.886 177.223 176.300 0.061 0.000 1.134 210 M CA 0.273 55.612 55.300 0.065 0.000 1.171 210 M CB 0.889 33.527 32.600 0.064 0.000 1.413 210 M HN 0.906 nan 8.290 nan 0.000 0.467 211 G N 0.624 109.470 108.800 0.076 0.000 2.504 211 G HA2 0.547 4.507 3.960 0.001 0.000 0.288 211 G HA3 0.547 4.507 3.960 0.001 0.000 0.288 211 G C -0.539 174.386 174.900 0.042 0.000 1.182 211 G CA -0.608 44.526 45.100 0.056 0.000 0.894 211 G HN 0.668 nan 8.290 nan 0.000 0.521 212 V N -1.327 118.605 119.914 0.030 0.000 3.019 212 V HA 0.811 4.931 4.120 0.001 0.000 0.317 212 V C 1.391 177.496 176.094 0.019 0.000 1.094 212 V CA -0.074 62.240 62.300 0.023 0.000 1.000 212 V CB 1.276 33.110 31.823 0.019 0.000 1.060 212 V HN 0.869 nan 8.190 nan 0.000 0.443 213 G N 0.100 108.909 108.800 0.016 0.000 2.432 213 G HA2 -0.106 3.854 3.960 0.001 0.000 0.219 213 G HA3 -0.106 3.854 3.960 0.001 0.000 0.219 213 G C 1.394 176.302 174.900 0.013 0.000 1.135 213 G CA 1.212 46.320 45.100 0.014 0.000 0.767 213 G HN 1.395 nan 8.290 nan 0.000 0.550 214 A N 1.288 124.115 122.820 0.012 0.000 1.933 214 A HA -0.063 4.257 4.320 0.001 0.000 0.218 214 A C 2.063 179.650 177.584 0.004 0.000 1.175 214 A CA 1.972 54.015 52.037 0.009 0.000 0.628 214 A CB -0.342 18.663 19.000 0.008 0.000 0.814 214 A HN 0.303 nan 8.150 nan 0.000 0.444 215 D N -0.090 120.313 120.400 0.005 0.000 2.123 215 D HA -0.152 4.488 4.640 0.001 0.000 0.196 215 D C 1.682 177.983 176.300 0.002 0.000 0.992 215 D CA 1.351 55.353 54.000 0.002 0.000 0.833 215 D CB -0.285 40.521 40.800 0.010 0.000 0.954 215 D HN 0.422 nan 8.370 nan 0.000 0.455 216 I N 1.359 121.933 120.570 0.007 0.000 2.333 216 I HA -0.111 4.059 4.170 0.001 0.000 0.246 216 I C 2.491 178.614 176.117 0.010 0.000 1.106 216 I CA 0.524 61.828 61.300 0.007 0.000 1.411 216 I CB -0.615 37.389 38.000 0.006 0.000 1.082 216 I HN -0.117 nan 8.210 nan 0.000 0.420 217 A N 0.453 123.281 122.820 0.012 0.000 1.892 217 A HA -0.227 4.094 4.320 0.001 0.000 0.218 217 A C 2.484 180.075 177.584 0.012 0.000 1.188 217 A CA 2.231 54.278 52.037 0.016 0.000 0.631 217 A CB -1.153 17.858 19.000 0.019 0.000 0.822 217 A HN 0.408 nan 8.150 nan 0.000 0.447 218 A N -0.683 122.137 122.820 -0.000 0.000 2.014 218 A HA 0.291 4.611 4.320 0.001 0.000 0.218 218 A C 2.394 179.974 177.584 -0.007 0.000 1.163 218 A CA 1.693 53.718 52.037 -0.019 0.000 0.652 218 A CB -0.741 18.235 19.000 -0.041 0.000 0.808 218 A HN 1.013 nan 8.150 nan 0.000 0.449 219 A N -0.501 122.327 122.820 0.012 0.000 1.929 219 A HA 0.086 4.406 4.320 0.001 0.000 0.216 219 A C 2.171 179.805 177.584 0.083 0.000 1.176 219 A CA 1.497 53.567 52.037 0.054 0.000 0.628 219 A CB -0.740 18.280 19.000 0.033 0.000 0.816 219 A HN 0.307 nan 8.150 nan 0.000 0.444 220 V N -0.263 119.676 119.914 0.042 0.000 2.261 220 V HA -0.255 3.865 4.120 0.001 0.000 0.246 220 V C 2.588 178.700 176.094 0.029 0.000 1.047 220 V CA 2.104 64.422 62.300 0.031 0.000 1.015 220 V CB -0.892 30.945 31.823 0.024 0.000 0.642 220 V HN 0.366 nan 8.190 nan 0.000 0.446 221 V N -0.581 119.351 119.914 0.030 0.000 2.282 221 V HA -0.350 3.770 4.120 0.001 0.000 0.249 221 V C 2.247 178.364 176.094 0.038 0.000 1.057 221 V CA 2.773 65.091 62.300 0.030 0.000 1.032 221 V CB -0.892 30.939 31.823 0.014 0.000 0.645 221 V HN 0.697 nan 8.190 nan 0.000 0.447 222 Y N 0.530 120.772 120.300 -0.097 0.000 2.128 222 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 222 Y C 2.188 178.116 175.900 0.047 0.000 1.154 222 Y CA 1.828 59.872 58.100 -0.093 0.000 1.149 222 Y CB -0.386 37.977 38.460 -0.161 0.000 0.976 222 Y HN 0.165 nan 8.280 nan 0.000 0.505 223 L N -0.305 120.798 121.223 -0.201 0.000 2.201 223 L HA -0.115 4.226 4.340 0.001 0.000 0.212 223 L C 2.620 179.386 176.870 -0.173 0.000 1.105 223 L CA 0.955 55.635 54.840 -0.266 0.000 0.775 223 L CB -0.758 41.258 42.059 -0.071 0.000 0.913 223 L HN 0.367 nan 8.230 nan 0.000 0.440 224 A N -0.309 122.461 122.820 -0.084 0.000 2.123 224 A HA -0.003 4.318 4.320 0.001 0.000 0.214 224 A C 1.454 179.021 177.584 -0.028 0.000 1.152 224 A CA 0.501 52.512 52.037 -0.043 0.000 0.728 224 A CB -0.368 18.627 19.000 -0.009 0.000 0.814 224 A HN 0.443 nan 8.150 nan 0.000 0.464 225 S N 0.435 116.128 115.700 -0.011 0.000 2.576 225 S HA 0.033 4.504 4.470 0.001 0.000 0.272 225 S C 0.347 174.937 174.600 -0.017 0.000 1.352 225 S CA 0.098 58.327 58.200 0.047 0.000 1.021 225 S CB 0.516 63.861 63.200 0.242 0.000 0.887 225 S HN 0.382 nan 8.310 nan 0.000 0.542 226 D N 1.637 122.028 120.400 -0.015 0.000 2.123 226 D HA -0.123 4.517 4.640 0.001 0.000 0.196 226 D C 1.638 177.911 176.300 -0.044 0.000 0.992 226 D CA 1.611 55.590 54.000 -0.035 0.000 0.833 226 D CB -0.457 40.318 40.800 -0.041 0.000 0.954 226 D HN 0.768 nan 8.370 nan 0.000 0.455 227 E N 0.494 120.656 120.200 -0.064 0.000 2.333 227 E HA -0.093 4.257 4.350 0.001 0.000 0.200 227 E C 1.232 177.828 176.600 -0.007 0.000 1.010 227 E CA 0.895 57.259 56.400 -0.060 0.000 0.841 227 E CB -0.151 29.447 29.700 -0.169 0.000 0.757 227 E HN 0.232 nan 8.360 nan 0.000 0.508 228 A N -0.110 122.659 122.820 -0.085 0.000 2.577 228 A HA 0.539 4.859 4.320 0.001 0.000 0.280 228 A C 1.773 179.323 177.584 -0.057 0.000 1.331 228 A CA 0.436 52.379 52.037 -0.157 0.000 0.935 228 A CB -0.140 18.566 19.000 -0.492 0.000 1.082 228 A HN 0.201 nan 8.150 nan 0.000 0.525 229 A N -1.050 121.771 122.820 0.002 0.000 2.076 229 A HA -0.144 4.176 4.320 0.001 0.000 0.220 229 A C 1.581 179.232 177.584 0.111 0.000 1.160 229 A CA 1.561 53.620 52.037 0.037 0.000 0.653 229 A CB -0.473 18.550 19.000 0.038 0.000 0.801 229 A HN 0.677 nan 8.150 nan 0.000 0.455 230 Y N -0.663 119.620 120.300 -0.028 0.000 2.507 230 Y HA 0.346 4.896 4.550 0.000 0.000 0.254 230 Y C 0.042 175.941 175.900 -0.003 0.000 1.171 230 Y CA -0.747 57.346 58.100 -0.012 0.000 1.238 230 Y CB 0.531 38.992 38.460 0.001 0.000 1.148 230 Y HN -0.009 nan 8.280 nan 0.000 0.525 231 V N 0.877 120.782 119.914 -0.015 0.000 2.350 231 V HA 0.468 4.588 4.120 0.001 0.000 0.276 231 V C 0.030 176.072 176.094 -0.087 0.000 1.028 231 V CA -0.252 62.015 62.300 -0.055 0.000 0.860 231 V CB 1.191 33.019 31.823 0.007 0.000 0.990 231 V HN 0.154 nan 8.190 nan 0.000 0.453 232 T N 2.892 117.378 114.554 -0.114 0.000 2.982 232 T HA 0.602 4.952 4.350 0.001 0.000 0.321 232 T C 0.480 175.125 174.700 -0.090 0.000 1.229 232 T CA 0.668 62.710 62.100 -0.097 0.000 1.044 232 T CB 1.406 70.209 68.868 -0.107 0.000 1.184 232 T HN 1.438 nan 8.240 nan 0.000 0.477 233 G N 2.661 111.417 108.800 -0.073 0.000 2.157 233 G HA2 -0.154 3.806 3.960 0.001 0.000 0.239 233 G HA3 -0.154 3.806 3.960 0.001 0.000 0.239 233 G C -0.102 174.773 174.900 -0.042 0.000 0.982 233 G CA 0.064 45.125 45.100 -0.064 0.000 0.650 233 G HN 0.730 nan 8.290 nan 0.000 0.527 234 Q N 0.176 119.957 119.800 -0.032 0.000 2.204 234 Q HA 0.705 5.045 4.340 0.001 0.000 0.254 234 Q C -0.415 175.574 176.000 -0.019 0.000 0.981 234 Q CA -0.202 55.593 55.803 -0.013 0.000 0.897 234 Q CB 1.476 30.217 28.738 0.006 0.000 1.273 234 Q HN 0.184 nan 8.270 nan 0.000 0.464 235 T N 1.768 116.311 114.554 -0.019 0.000 2.815 235 T HA 0.355 4.706 4.350 0.001 0.000 0.289 235 T C -0.672 173.972 174.700 -0.093 0.000 1.000 235 T CA -0.519 61.529 62.100 -0.087 0.000 0.958 235 T CB 0.533 69.331 68.868 -0.117 0.000 0.944 235 T HN 0.254 nan 8.240 nan 0.000 0.442 236 L N 4.900 126.061 121.223 -0.104 0.000 2.255 236 L HA 0.436 4.777 4.340 0.001 0.000 0.289 236 L C -0.598 176.203 176.870 -0.114 0.000 1.046 236 L CA -0.385 54.430 54.840 -0.041 0.000 0.816 236 L CB -0.229 41.843 42.059 0.021 0.000 1.197 236 L HN 0.623 nan 8.230 nan 0.000 0.427 237 H N 3.417 122.497 119.070 0.016 0.000 2.620 237 H HA 0.518 5.075 4.556 0.001 0.000 0.313 237 H C -0.617 174.718 175.328 0.011 0.000 1.075 237 H CA -0.101 55.956 56.048 0.014 0.000 1.397 237 H CB 1.148 30.920 29.762 0.017 0.000 1.446 237 H HN 0.389 nan 8.280 nan 0.000 0.493 238 V N 4.700 124.678 119.914 0.105 0.000 2.327 238 V HA 0.181 4.301 4.120 0.001 0.000 0.272 238 V C 0.145 176.285 176.094 0.077 0.000 1.019 238 V CA -0.572 61.767 62.300 0.065 0.000 0.814 238 V CB 0.239 32.078 31.823 0.027 0.000 1.040 238 V HN 1.103 nan 8.190 nan 0.000 0.440 239 N N 2.384 121.135 118.700 0.085 0.000 2.127 239 N HA 0.149 4.889 4.740 0.001 0.000 0.229 239 N C 0.995 176.555 175.510 0.083 0.000 1.374 239 N CA 0.040 53.150 53.050 0.100 0.000 0.763 239 N CB 1.154 39.720 38.487 0.132 0.000 1.269 239 N HN 0.775 nan 8.380 nan 0.000 0.516 240 G N 0.865 109.700 108.800 0.058 0.000 2.203 240 G HA2 -0.163 3.798 3.960 0.001 0.000 0.263 240 G HA3 -0.163 3.798 3.960 0.001 0.000 0.263 240 G C 0.954 175.875 174.900 0.035 0.000 1.012 240 G CA 0.488 45.614 45.100 0.043 0.000 0.749 240 G HN 1.412 nan 8.290 nan 0.000 0.512 241 G N -1.277 107.545 108.800 0.035 0.000 2.160 241 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 241 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 241 G C 0.975 175.887 174.900 0.020 0.000 1.022 241 G CA 1.260 46.373 45.100 0.020 0.000 0.741 241 G HN 1.302 nan 8.290 nan 0.000 0.508 242 M N -0.344 119.280 119.600 0.041 0.000 2.132 242 M HA 0.352 4.832 4.480 0.001 0.000 0.263 242 M C 1.319 177.634 176.300 0.025 0.000 1.065 242 M CA 2.193 57.522 55.300 0.048 0.000 1.122 242 M CB 0.024 32.685 32.600 0.102 0.000 1.365 242 M HN 0.940 nan 8.290 nan 0.000 0.411 243 A N 0.591 123.411 122.820 -0.000 0.000 2.393 243 A HA 0.672 4.992 4.320 0.001 0.000 0.306 243 A C -1.006 176.501 177.584 -0.128 0.000 1.050 243 A CA -0.758 51.242 52.037 -0.062 0.000 0.724 243 A CB 1.170 20.123 19.000 -0.079 0.000 1.248 243 A HN 0.402 nan 8.150 nan 0.000 0.424 244 M N 3.375 122.906 119.600 -0.116 0.000 2.018 244 M HA 0.365 4.845 4.480 0.001 0.000 0.311 244 M C -1.191 175.036 176.300 -0.123 0.000 0.928 244 M CA -0.175 55.062 55.300 -0.105 0.000 0.911 244 M CB 0.878 33.448 32.600 -0.049 0.000 1.447 244 M HN 0.608 nan 8.290 nan 0.000 0.407 245 I N 0.000 120.463 120.570 -0.179 0.000 2.984 245 I HA 0.000 4.170 4.170 0.001 0.000 0.288 245 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 245 I CB 0.000 37.913 38.000 -0.146 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494