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 1scr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N 1.752 122.147 120.400 -0.009 0.000 2.368 2 D HA 0.464 5.104 4.640 0.001 0.000 0.240 2 D C -0.459 175.850 176.300 0.014 0.000 1.169 2 D CA 0.847 54.840 54.000 -0.010 0.000 0.906 2 D CB 0.582 41.349 40.800 -0.054 0.000 1.187 2 D HN 0.282 nan 8.370 nan 0.000 0.435 3 T N 1.817 116.386 114.554 0.025 0.000 2.772 3 T HA 0.441 4.791 4.350 0.001 0.000 0.288 3 T C -0.027 174.704 174.700 0.051 0.000 0.994 3 T CA -0.626 61.504 62.100 0.050 0.000 0.951 3 T CB 0.653 69.550 68.868 0.049 0.000 0.933 3 T HN 0.114 nan 8.240 nan 0.000 0.447 4 I N 3.554 124.170 120.570 0.077 0.000 2.465 4 I HA 0.517 4.687 4.170 0.001 0.000 0.291 4 I C -0.461 175.743 176.117 0.145 0.000 1.014 4 I CA -0.962 60.376 61.300 0.063 0.000 1.093 4 I CB 1.943 39.875 38.000 -0.113 0.000 1.267 4 I HN 0.310 nan 8.210 nan 0.000 0.431 5 V N 5.039 125.029 119.914 0.127 0.000 2.483 5 V HA 0.850 4.970 4.120 0.001 0.000 0.297 5 V C -0.114 176.071 176.094 0.153 0.000 1.027 5 V CA -0.382 62.008 62.300 0.149 0.000 0.855 5 V CB 1.819 33.714 31.823 0.120 0.000 0.995 5 V HN 0.931 nan 8.190 nan 0.000 0.424 6 A N 4.373 127.312 122.820 0.198 0.000 2.572 6 A HA 0.884 5.204 4.320 0.001 0.000 0.295 6 A C -1.432 176.292 177.584 0.233 0.000 1.072 6 A CA -0.560 51.596 52.037 0.199 0.000 0.691 6 A CB 2.206 21.302 19.000 0.160 0.000 1.291 6 A HN 0.584 nan 8.150 nan 0.000 0.404 7 V N 2.560 122.642 119.914 0.281 0.000 2.328 7 V HA 0.364 4.485 4.120 0.001 0.000 0.278 7 V C 0.009 176.201 176.094 0.164 0.000 1.021 7 V CA -0.298 62.146 62.300 0.241 0.000 0.838 7 V CB 1.038 33.046 31.823 0.308 0.000 0.999 7 V HN 0.981 nan 8.190 nan 0.000 0.447 8 E N 5.386 125.643 120.200 0.095 0.000 2.231 8 E HA 0.619 4.970 4.350 0.001 0.000 0.277 8 E C -1.317 175.226 176.600 -0.096 0.000 0.999 8 E CA -0.932 55.484 56.400 0.028 0.000 0.827 8 E CB 1.758 31.493 29.700 0.058 0.000 1.101 8 E HN 0.357 nan 8.360 nan 0.000 0.393 9 L N 3.119 124.237 121.223 -0.175 0.000 2.371 9 L HA 0.231 4.572 4.340 0.001 0.000 0.262 9 L C -0.731 176.098 176.870 -0.068 0.000 1.054 9 L CA -0.306 54.284 54.840 -0.416 0.000 0.924 9 L CB 0.811 42.470 42.059 -0.667 0.000 1.295 9 L HN 0.605 nan 8.230 nan 0.000 0.441 10 D N 0.679 121.027 120.400 -0.086 0.000 2.347 10 D HA 0.143 4.784 4.640 0.001 0.000 0.235 10 D C 1.238 177.592 176.300 0.090 0.000 1.149 10 D CA 0.029 53.979 54.000 -0.085 0.000 0.850 10 D CB 1.413 41.960 40.800 -0.423 0.000 1.061 10 D HN 0.576 nan 8.370 nan 0.000 0.487 11 T N 1.185 115.860 114.554 0.201 0.000 3.054 11 T HA -0.005 4.346 4.350 0.001 0.000 0.259 11 T C 0.674 175.468 174.700 0.156 0.000 1.092 11 T CA 0.292 62.500 62.100 0.180 0.000 1.121 11 T CB -0.112 68.859 68.868 0.171 0.000 0.912 11 T HN 0.346 nan 8.240 nan 0.000 0.489 12 Y N 3.569 123.897 120.300 0.046 0.000 2.328 12 Y HA 0.465 5.015 4.550 0.001 0.000 0.336 12 Y C -2.773 173.159 175.900 0.054 0.000 0.960 12 Y CA -3.110 55.000 58.100 0.017 0.000 1.134 12 Y CB 2.046 40.493 38.460 -0.021 0.000 1.166 12 Y HN -0.061 nan 8.280 nan 0.000 0.464 13 P HA 0.140 nan 4.420 nan 0.000 0.277 13 P C -1.406 175.869 177.300 -0.043 0.000 1.354 13 P CA -0.016 63.013 63.100 -0.118 0.000 0.891 13 P CB 0.170 31.737 31.700 -0.222 0.000 1.058 14 N N 1.712 120.484 118.700 0.119 0.000 2.949 14 N HA 0.073 4.814 4.740 0.001 0.000 0.243 14 N C 1.503 177.026 175.510 0.021 0.000 1.113 14 N CA -0.241 52.886 53.050 0.128 0.000 0.980 14 N CB 0.349 38.925 38.487 0.148 0.000 1.256 14 N HN 0.334 nan 8.380 nan 0.000 0.508 15 T N -2.368 112.170 114.554 -0.027 0.000 2.929 15 T HA -0.204 4.146 4.350 0.001 0.000 0.271 15 T C 1.294 175.969 174.700 -0.042 0.000 1.085 15 T CA 1.038 63.100 62.100 -0.064 0.000 1.125 15 T CB -0.106 68.714 68.868 -0.081 0.000 0.874 15 T HN 0.408 nan 8.240 nan 0.000 0.494 16 D N 2.534 122.925 120.400 -0.015 0.000 2.312 16 D HA -0.062 4.579 4.640 0.001 0.000 0.211 16 D C 1.642 177.931 176.300 -0.018 0.000 0.964 16 D CA 0.519 54.511 54.000 -0.013 0.000 0.877 16 D CB -0.520 40.281 40.800 0.002 0.000 0.924 16 D HN 0.772 nan 8.370 nan 0.000 0.515 17 I N -4.901 115.659 120.570 -0.018 0.000 3.877 17 I HA 0.610 4.780 4.170 0.001 0.000 0.332 17 I C 1.112 177.200 176.117 -0.049 0.000 1.525 17 I CA -0.204 61.078 61.300 -0.029 0.000 1.146 17 I CB 0.646 38.635 38.000 -0.017 0.000 1.137 17 I HN 0.016 nan 8.210 nan 0.000 0.424 18 G N 0.563 109.327 108.800 -0.061 0.000 2.175 18 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 18 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 18 G C -0.192 174.627 174.900 -0.134 0.000 0.982 18 G CA 0.045 45.092 45.100 -0.088 0.000 0.641 18 G HN 0.480 nan 8.290 nan 0.000 0.527 19 D N 2.188 122.509 120.400 -0.132 0.000 2.423 19 D HA 0.378 5.019 4.640 0.001 0.000 0.238 19 D C -1.102 174.970 176.300 -0.380 0.000 1.142 19 D CA -0.609 53.235 54.000 -0.261 0.000 0.884 19 D CB 1.048 41.797 40.800 -0.086 0.000 1.199 19 D HN 0.274 nan 8.370 nan 0.000 0.438 20 P HA 0.020 nan 4.420 nan 0.000 0.272 20 P C -0.100 176.780 177.300 -0.701 0.000 1.254 20 P CA -0.313 62.361 63.100 -0.711 0.000 0.795 20 P CB 0.526 31.620 31.700 -1.010 0.000 1.022 21 S N -0.459 114.848 115.700 -0.656 0.000 2.851 21 S HA 0.108 4.578 4.470 0.001 0.000 0.227 21 S C -0.038 174.446 174.600 -0.192 0.000 0.958 21 S CA 0.146 58.147 58.200 -0.332 0.000 0.990 21 S CB -1.407 61.718 63.200 -0.125 0.000 0.790 21 S HN 0.474 nan 8.310 nan 0.000 0.509 22 Y N -2.877 117.431 120.300 0.012 0.000 2.638 22 Y HA 0.634 5.184 4.550 0.001 0.000 0.335 22 Y C -3.480 172.532 175.900 0.186 0.000 1.155 22 Y CA -3.765 54.365 58.100 0.049 0.000 1.046 22 Y CB -0.359 38.131 38.460 0.050 0.000 1.303 22 Y HN -0.245 nan 8.280 nan 0.000 0.460 23 P HA 0.095 nan 4.420 nan 0.000 0.264 23 P C -0.797 176.886 177.300 0.638 0.000 1.179 23 P CA 0.986 64.292 63.100 0.343 0.000 0.763 23 P CB 0.159 31.899 31.700 0.067 0.000 0.806 24 H N 0.953 120.339 119.070 0.526 0.000 3.014 24 H HA 0.529 5.086 4.556 0.001 0.000 0.337 24 H C -0.898 174.612 175.328 0.302 0.000 1.320 24 H CA -1.137 55.189 56.048 0.462 0.000 1.128 24 H CB 0.627 30.584 29.762 0.325 0.000 1.862 24 H HN 0.299 nan 8.280 nan 0.000 0.536 25 I N -0.435 120.260 120.570 0.208 0.000 2.441 25 I HA 0.863 5.033 4.170 0.001 0.000 0.295 25 I C -0.124 176.075 176.117 0.137 0.000 0.994 25 I CA -0.778 60.511 61.300 -0.017 0.000 1.144 25 I CB 2.016 39.925 38.000 -0.151 0.000 1.314 25 I HN 0.758 nan 8.210 nan 0.000 0.445 26 G N 5.424 114.288 108.800 0.108 0.000 2.672 26 G HA2 0.713 4.673 3.960 0.001 0.000 0.292 26 G HA3 0.713 4.673 3.960 0.001 0.000 0.292 26 G C -1.451 173.501 174.900 0.087 0.000 1.375 26 G CA -0.849 44.328 45.100 0.128 0.000 0.890 26 G HN 0.628 nan 8.290 nan 0.000 0.476 27 I N 1.275 121.872 120.570 0.044 0.000 2.362 27 I HA 0.276 4.447 4.170 0.001 0.000 0.289 27 I C -1.139 174.973 176.117 -0.008 0.000 0.994 27 I CA -0.743 60.589 61.300 0.054 0.000 1.158 27 I CB 1.955 39.990 38.000 0.059 0.000 1.315 27 I HN 0.202 nan 8.210 nan 0.000 0.451 28 D N 7.847 128.292 120.400 0.074 0.000 2.303 28 D HA 0.410 5.050 4.640 0.001 0.000 0.236 28 D C -0.359 176.011 176.300 0.116 0.000 1.068 28 D CA -0.181 53.858 54.000 0.065 0.000 0.830 28 D CB 2.188 43.097 40.800 0.181 0.000 1.109 28 D HN 0.150 nan 8.370 nan 0.000 0.496 29 I N 2.551 123.149 120.570 0.047 0.000 2.371 29 I HA 0.128 4.298 4.170 0.001 0.000 0.282 29 I C 0.876 177.036 176.117 0.072 0.000 1.031 29 I CA -0.459 60.900 61.300 0.098 0.000 1.180 29 I CB 0.647 38.716 38.000 0.115 0.000 1.336 29 I HN 0.427 nan 8.210 nan 0.000 0.467 30 K N 1.813 122.306 120.400 0.155 0.000 3.193 30 K HA -0.210 4.111 4.320 0.001 0.000 0.294 30 K C 0.225 176.823 176.600 -0.003 0.000 1.185 30 K CA 0.994 57.381 56.287 0.167 0.000 0.866 30 K CB -0.767 31.790 32.500 0.096 0.000 1.227 30 K HN 0.654 nan 8.250 nan 0.000 0.467 31 S N -0.873 114.636 115.700 -0.319 0.000 2.537 31 S HA 0.303 4.774 4.470 0.001 0.000 0.271 31 S C 0.252 174.172 174.600 -1.133 0.000 1.148 31 S CA -0.358 57.427 58.200 -0.691 0.000 0.868 31 S CB 2.295 65.303 63.200 -0.320 0.000 1.115 31 S HN 0.038 nan 8.310 nan 0.000 0.461 32 V N 3.932 123.052 119.914 -1.324 0.000 2.759 32 V HA 0.169 4.290 4.120 0.001 0.000 0.256 32 V C 1.013 176.918 176.094 -0.315 0.000 1.080 32 V CA 1.293 63.127 62.300 -0.777 0.000 1.101 32 V CB -0.533 31.077 31.823 -0.355 0.000 0.698 32 V HN 0.741 nan 8.190 nan 0.000 0.477 33 R N 1.677 122.003 120.500 -0.290 0.000 2.441 33 R HA 0.220 4.560 4.340 0.001 0.000 0.300 33 R C 0.460 176.668 176.300 -0.153 0.000 1.284 33 R CA -0.059 55.941 56.100 -0.167 0.000 1.069 33 R CB 0.165 30.378 30.300 -0.144 0.000 1.087 33 R HN 0.357 nan 8.270 nan 0.000 0.519 34 S N 2.837 118.474 115.700 -0.105 0.000 2.573 34 S HA -0.048 4.422 4.470 0.001 0.000 0.297 34 S C 1.232 175.740 174.600 -0.153 0.000 1.280 34 S CA -0.056 58.086 58.200 -0.097 0.000 1.061 34 S CB 0.622 63.810 63.200 -0.021 0.000 0.812 34 S HN 0.444 nan 8.310 nan 0.000 0.500 35 K N 1.347 121.591 120.400 -0.260 0.000 2.228 35 K HA 0.114 4.435 4.320 0.001 0.000 0.202 35 K C 0.505 176.892 176.600 -0.355 0.000 1.051 35 K CA 0.924 56.963 56.287 -0.413 0.000 0.960 35 K CB -0.068 31.863 32.500 -0.949 0.000 0.743 35 K HN 0.513 nan 8.250 nan 0.000 0.458 36 K N 0.174 120.425 120.400 -0.248 0.000 2.557 36 K HA 0.191 4.512 4.320 0.001 0.000 0.261 36 K C -1.441 175.158 176.600 -0.002 0.000 0.932 36 K CA -0.309 55.928 56.287 -0.083 0.000 0.829 36 K CB 1.632 34.117 32.500 -0.026 0.000 1.358 36 K HN 0.028 nan 8.250 nan 0.000 0.430 37 T N -0.234 114.350 114.554 0.050 0.000 2.883 37 T HA 0.931 5.282 4.350 0.001 0.000 0.296 37 T C -1.127 173.666 174.700 0.155 0.000 1.117 37 T CA -0.836 61.335 62.100 0.118 0.000 1.006 37 T CB 1.792 70.714 68.868 0.090 0.000 1.191 37 T HN 0.686 nan 8.240 nan 0.000 0.508 38 A N 1.080 124.033 122.820 0.221 0.000 2.520 38 A HA 0.731 5.052 4.320 0.001 0.000 0.298 38 A C -0.456 177.320 177.584 0.319 0.000 1.051 38 A CA -1.025 51.141 52.037 0.214 0.000 0.690 38 A CB 1.522 20.611 19.000 0.148 0.000 1.281 38 A HN 1.047 nan 8.150 nan 0.000 0.402 39 K N 1.037 121.583 120.400 0.243 0.000 2.448 39 K HA 0.163 4.484 4.320 0.001 0.000 0.278 39 K C -1.111 175.655 176.600 0.277 0.000 1.009 39 K CA 0.182 56.556 56.287 0.145 0.000 0.995 39 K CB 0.405 32.648 32.500 -0.429 0.000 0.917 39 K HN 0.648 nan 8.250 nan 0.000 0.481 40 W N 5.734 127.123 121.300 0.148 0.000 2.475 40 W HA 0.311 4.972 4.660 0.001 0.000 0.320 40 W C -1.148 175.451 176.519 0.133 0.000 1.022 40 W CA -1.174 56.256 57.345 0.142 0.000 1.240 40 W CB 0.755 30.310 29.460 0.159 0.000 1.328 40 W HN 0.489 nan 8.180 nan 0.000 0.439 41 N N 7.039 125.795 118.700 0.094 0.000 2.895 41 N HA 0.022 4.762 4.740 0.001 0.000 0.277 41 N C 0.293 175.604 175.510 -0.332 0.000 1.185 41 N CA 0.009 52.997 53.050 -0.104 0.000 1.106 41 N CB 0.312 38.796 38.487 -0.006 0.000 1.422 41 N HN 0.427 nan 8.380 nan 0.000 0.521 42 M N 1.366 120.515 119.600 -0.753 0.000 2.238 42 M HA 0.000 4.481 4.480 0.001 0.000 0.350 42 M C -0.329 175.668 176.300 -0.506 0.000 1.321 42 M CA 0.559 55.307 55.300 -0.920 0.000 1.097 42 M CB 0.238 32.069 32.600 -1.281 0.000 1.713 42 M HN 0.300 nan 8.290 nan 0.000 0.455 43 Q N 3.916 123.360 119.800 -0.594 0.000 2.394 43 Q HA 0.238 4.578 4.340 0.001 0.000 0.259 43 Q C -0.567 175.249 176.000 -0.307 0.000 1.021 43 Q CA -0.575 54.877 55.803 -0.584 0.000 0.805 43 Q CB 0.923 29.054 28.738 -1.012 0.000 1.226 43 Q HN 0.572 nan 8.270 nan 0.000 0.476 44 N N 1.171 119.762 118.700 -0.181 0.000 2.447 44 N HA 0.001 4.742 4.740 0.001 0.000 0.263 44 N C 0.861 176.342 175.510 -0.049 0.000 1.226 44 N CA 1.766 54.773 53.050 -0.071 0.000 0.906 44 N CB 0.689 39.137 38.487 -0.065 0.000 1.060 44 N HN 0.904 nan 8.380 nan 0.000 0.468 45 G N 2.283 111.092 108.800 0.015 0.000 2.176 45 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 45 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 45 G C -0.151 174.764 174.900 0.025 0.000 0.979 45 G CA 0.196 45.310 45.100 0.024 0.000 0.641 45 G HN 0.587 nan 8.290 nan 0.000 0.530 46 K N 0.355 120.765 120.400 0.016 0.000 2.123 46 K HA 0.660 4.981 4.320 0.001 0.000 0.259 46 K C 0.282 176.991 176.600 0.180 0.000 0.960 46 K CA -0.847 55.467 56.287 0.046 0.000 0.872 46 K CB 2.199 34.643 32.500 -0.094 0.000 1.079 46 K HN 0.098 nan 8.250 nan 0.000 0.440 47 V N 2.024 122.004 119.914 0.111 0.000 2.455 47 V HA 0.299 4.419 4.120 0.001 0.000 0.273 47 V C 0.891 176.897 176.094 -0.147 0.000 1.045 47 V CA -0.184 62.101 62.300 -0.026 0.000 0.976 47 V CB 0.808 32.614 31.823 -0.027 0.000 0.993 47 V HN 0.858 nan 8.190 nan 0.000 0.475 48 G N 3.447 111.791 108.800 -0.760 0.000 2.597 48 G HA2 0.692 4.653 3.960 0.001 0.000 0.317 48 G HA3 0.692 4.653 3.960 0.001 0.000 0.317 48 G C -0.717 173.515 174.900 -1.114 0.000 1.230 48 G CA -0.474 43.886 45.100 -1.233 0.000 0.996 48 G HN 0.566 nan 8.290 nan 0.000 0.490 49 T N -0.103 114.064 114.554 -0.645 0.000 2.881 49 T HA 0.654 5.004 4.350 0.001 0.000 0.290 49 T C -0.348 174.103 174.700 -0.413 0.000 1.000 49 T CA -0.115 61.723 62.100 -0.437 0.000 0.978 49 T CB 1.614 70.277 68.868 -0.342 0.000 0.997 49 T HN 0.935 nan 8.240 nan 0.000 0.443 50 A N 3.133 125.581 122.820 -0.620 0.000 2.342 50 A HA 0.761 5.082 4.320 0.001 0.000 0.323 50 A C -0.898 176.278 177.584 -0.680 0.000 1.125 50 A CA -0.729 50.896 52.037 -0.687 0.000 0.785 50 A CB 0.786 19.128 19.000 -1.096 0.000 1.221 50 A HN 0.882 nan 8.150 nan 0.000 0.463 51 H N 1.610 120.567 119.070 -0.189 0.000 2.529 51 H HA 0.565 5.122 4.556 0.001 0.000 0.348 51 H C -1.389 173.906 175.328 -0.055 0.000 1.079 51 H CA -0.281 55.709 56.048 -0.097 0.000 1.198 51 H CB 1.675 31.396 29.762 -0.067 0.000 1.521 51 H HN 0.510 nan 8.280 nan 0.000 0.514 52 I N 4.673 125.297 120.570 0.089 0.000 2.498 52 I HA 0.319 4.490 4.170 0.001 0.000 0.290 52 I C 0.020 176.197 176.117 0.101 0.000 1.032 52 I CA -0.472 60.894 61.300 0.110 0.000 1.073 52 I CB 1.903 39.968 38.000 0.107 0.000 1.251 52 I HN 0.424 nan 8.210 nan 0.000 0.426 53 I N 3.057 123.648 120.570 0.034 0.000 2.828 53 I HA 0.752 4.922 4.170 0.001 0.000 0.302 53 I C -1.623 174.380 176.117 -0.191 0.000 1.101 53 I CA -1.084 60.146 61.300 -0.116 0.000 1.031 53 I CB 2.516 40.460 38.000 -0.094 0.000 1.231 53 I HN 0.621 nan 8.210 nan 0.000 0.427 54 Y N 3.471 123.422 120.300 -0.582 0.000 2.573 54 Y HA 0.527 5.077 4.550 0.001 0.000 0.328 54 Y C -2.116 173.535 175.900 -0.415 0.000 1.170 54 Y CA -0.749 57.036 58.100 -0.524 0.000 1.078 54 Y CB 1.827 39.817 38.460 -0.783 0.000 1.341 54 Y HN 0.980 nan 8.280 nan 0.000 0.459 55 N N 0.069 118.085 118.700 -1.140 0.000 2.405 55 N HA 0.330 5.070 4.740 0.001 0.000 0.274 55 N C -0.637 174.330 175.510 -0.906 0.000 1.170 55 N CA -0.266 52.355 53.050 -0.714 0.000 0.848 55 N CB 1.732 39.996 38.487 -0.371 0.000 1.629 55 N HN 0.492 nan 8.380 nan 0.000 0.481 56 S N -0.247 115.222 115.700 -0.385 0.000 2.515 56 S HA -0.051 4.420 4.470 0.001 0.000 0.231 56 S C 1.187 175.708 174.600 -0.131 0.000 0.987 56 S CA 0.637 58.745 58.200 -0.154 0.000 0.936 56 S CB -0.406 62.831 63.200 0.062 0.000 0.766 56 S HN 0.374 nan 8.310 nan 0.000 0.528 57 V N 2.457 122.271 119.914 -0.165 0.000 2.302 57 V HA -0.071 4.050 4.120 0.001 0.000 0.243 57 V C 2.256 178.274 176.094 -0.126 0.000 1.036 57 V CA 1.886 64.118 62.300 -0.112 0.000 1.020 57 V CB -0.558 31.201 31.823 -0.107 0.000 0.657 57 V HN 0.437 nan 8.190 nan 0.000 0.453 58 D N -0.223 120.066 120.400 -0.185 0.000 2.234 58 D HA -0.041 4.599 4.640 0.001 0.000 0.205 58 D C 0.688 176.897 176.300 -0.152 0.000 0.962 58 D CA 0.357 54.261 54.000 -0.159 0.000 0.855 58 D CB -0.132 40.567 40.800 -0.168 0.000 0.951 58 D HN 0.325 nan 8.370 nan 0.000 0.500 59 K N 0.382 120.638 120.400 -0.240 0.000 3.244 59 K HA -0.244 4.076 4.320 0.001 0.000 0.270 59 K C 0.029 176.658 176.600 0.048 0.000 1.016 59 K CA 0.324 56.571 56.287 -0.068 0.000 0.754 59 K CB -2.048 30.483 32.500 0.051 0.000 1.326 59 K HN 0.315 nan 8.250 nan 0.000 0.465 60 R N 0.872 121.359 120.500 -0.021 0.000 2.502 60 R HA 0.386 4.727 4.340 0.001 0.000 0.300 60 R C -0.971 175.461 176.300 0.219 0.000 0.984 60 R CA -0.916 55.228 56.100 0.074 0.000 0.882 60 R CB 0.906 31.198 30.300 -0.014 0.000 1.180 60 R HN 0.154 nan 8.270 nan 0.000 0.444 61 L N 3.228 124.644 121.223 0.322 0.000 2.265 61 L HA 0.480 4.820 4.340 0.001 0.000 0.288 61 L C -1.165 175.837 176.870 0.220 0.000 1.058 61 L CA 0.521 55.562 54.840 0.335 0.000 0.809 61 L CB 1.610 43.867 42.059 0.331 0.000 1.179 61 L HN 0.582 nan 8.230 nan 0.000 0.429 62 S N 3.532 119.325 115.700 0.155 0.000 2.542 62 S HA 0.959 5.429 4.470 0.001 0.000 0.293 62 S C -0.882 173.784 174.600 0.109 0.000 1.089 62 S CA -0.433 57.836 58.200 0.115 0.000 0.961 62 S CB 1.852 65.089 63.200 0.061 0.000 1.062 62 S HN 0.922 nan 8.310 nan 0.000 0.483 63 A N 1.717 124.593 122.820 0.093 0.000 2.449 63 A HA 0.846 5.166 4.320 0.001 0.000 0.302 63 A C -1.398 176.209 177.584 0.039 0.000 1.048 63 A CA -0.648 51.431 52.037 0.071 0.000 0.708 63 A CB 1.296 20.338 19.000 0.071 0.000 1.274 63 A HN 0.617 nan 8.150 nan 0.000 0.410 64 V N 1.827 121.761 119.914 0.033 0.000 2.638 64 V HA 0.613 4.733 4.120 0.001 0.000 0.306 64 V C -0.666 175.416 176.094 -0.020 0.000 1.052 64 V CA -0.531 61.789 62.300 0.034 0.000 0.885 64 V CB 1.715 33.587 31.823 0.082 0.000 0.999 64 V HN 0.745 nan 8.190 nan 0.000 0.424 65 V N 3.681 123.558 119.914 -0.062 0.000 2.656 65 V HA 0.874 4.994 4.120 0.001 0.000 0.307 65 V C -0.144 175.931 176.094 -0.032 0.000 1.051 65 V CA -0.295 61.925 62.300 -0.133 0.000 0.893 65 V CB 2.116 33.746 31.823 -0.321 0.000 0.999 65 V HN 1.063 nan 8.190 nan 0.000 0.426 66 S N 3.389 119.038 115.700 -0.084 0.000 2.607 66 S HA 0.843 5.314 4.470 0.001 0.000 0.273 66 S C -1.687 172.802 174.600 -0.186 0.000 1.148 66 S CA -0.796 57.391 58.200 -0.021 0.000 0.833 66 S CB 1.879 65.102 63.200 0.037 0.000 1.130 66 S HN 0.414 nan 8.310 nan 0.000 0.470 67 Y N 0.231 120.581 120.300 0.084 0.000 2.524 67 Y HA 0.619 5.169 4.550 0.001 0.000 0.344 67 Y C -2.527 173.385 175.900 0.020 0.000 1.012 67 Y CA -2.111 56.009 58.100 0.033 0.000 1.068 67 Y CB 1.415 39.905 38.460 0.050 0.000 1.249 67 Y HN 0.499 nan 8.280 nan 0.000 0.468 68 P HA 0.021 nan 4.420 nan 0.000 0.265 68 P C -0.558 176.799 177.300 0.095 0.000 1.187 68 P CA 0.723 63.882 63.100 0.098 0.000 0.766 68 P CB 0.222 31.965 31.700 0.071 0.000 0.820 69 N N -1.407 117.333 118.700 0.067 0.000 2.753 69 N HA -0.189 4.552 4.740 0.001 0.000 0.251 69 N C -0.244 175.301 175.510 0.059 0.000 1.097 69 N CA 0.721 53.801 53.050 0.051 0.000 0.786 69 N CB -1.372 37.135 38.487 0.034 0.000 1.137 69 N HN 0.573 nan 8.380 nan 0.000 0.566 70 A N -0.291 122.583 122.820 0.090 0.000 2.469 70 A HA 0.594 4.915 4.320 0.001 0.000 0.299 70 A C -0.797 176.850 177.584 0.105 0.000 1.098 70 A CA -0.688 51.409 52.037 0.101 0.000 0.737 70 A CB 1.308 20.402 19.000 0.157 0.000 1.312 70 A HN 0.076 nan 8.150 nan 0.000 0.414 71 D N 1.458 121.914 120.400 0.093 0.000 2.362 71 D HA 0.392 5.033 4.640 0.001 0.000 0.242 71 D C 0.705 177.077 176.300 0.121 0.000 1.132 71 D CA 0.558 54.609 54.000 0.085 0.000 0.907 71 D CB 1.282 42.121 40.800 0.066 0.000 1.195 71 D HN 0.596 nan 8.370 nan 0.000 0.429 72 S N -0.367 115.395 115.700 0.104 0.000 2.693 72 S HA 0.744 5.214 4.470 0.001 0.000 0.276 72 S C -0.297 174.375 174.600 0.120 0.000 1.192 72 S CA -0.953 57.318 58.200 0.118 0.000 0.994 72 S CB 1.770 65.019 63.200 0.082 0.000 1.012 72 S HN 0.518 nan 8.310 nan 0.000 0.550 73 A N 0.397 123.294 122.820 0.128 0.000 2.340 73 A HA 0.828 5.148 4.320 0.001 0.000 0.331 73 A C -0.111 177.512 177.584 0.065 0.000 1.140 73 A CA -0.734 51.375 52.037 0.119 0.000 0.801 73 A CB 1.589 20.697 19.000 0.180 0.000 1.234 73 A HN 0.933 nan 8.150 nan 0.000 0.469 74 T N 0.028 114.620 114.554 0.064 0.000 2.916 74 T HA 0.599 4.949 4.350 0.001 0.000 0.305 74 T C -1.783 172.956 174.700 0.065 0.000 1.119 74 T CA -0.323 61.808 62.100 0.051 0.000 1.008 74 T CB 1.364 70.260 68.868 0.047 0.000 1.129 74 T HN 1.579 nan 8.240 nan 0.000 0.480 75 V N 2.842 122.799 119.914 0.071 0.000 2.888 75 V HA 0.867 4.987 4.120 0.001 0.000 0.309 75 V C -1.153 175.008 176.094 0.111 0.000 1.114 75 V CA -0.252 62.104 62.300 0.093 0.000 0.940 75 V CB 2.532 34.412 31.823 0.095 0.000 1.021 75 V HN 1.017 nan 8.190 nan 0.000 0.426 76 S N 4.425 120.207 115.700 0.136 0.000 2.549 76 S HA 0.811 5.282 4.470 0.001 0.000 0.280 76 S C -2.005 172.751 174.600 0.261 0.000 1.109 76 S CA -0.432 57.866 58.200 0.162 0.000 0.905 76 S CB 1.846 65.111 63.200 0.109 0.000 1.081 76 S HN 0.845 nan 8.310 nan 0.000 0.477 77 Y N 1.369 121.722 120.300 0.088 0.000 2.441 77 Y HA 0.327 4.878 4.550 0.001 0.000 0.334 77 Y C -1.695 174.265 175.900 0.100 0.000 1.061 77 Y CA -1.080 57.072 58.100 0.087 0.000 1.032 77 Y CB 1.230 39.746 38.460 0.094 0.000 1.266 77 Y HN 0.557 nan 8.280 nan 0.000 0.441 78 D N 5.114 125.202 120.400 -0.521 0.000 2.336 78 D HA 0.376 5.016 4.640 0.001 0.000 0.249 78 D C -0.983 175.023 176.300 -0.490 0.000 1.213 78 D CA 0.508 54.294 54.000 -0.356 0.000 0.870 78 D CB 1.693 42.338 40.800 -0.259 0.000 1.076 78 D HN 0.336 nan 8.370 nan 0.000 0.483 79 V N 2.552 122.385 119.914 -0.134 0.000 2.817 79 V HA 0.157 4.278 4.120 0.001 0.000 0.303 79 V C -1.594 174.590 176.094 0.149 0.000 1.151 79 V CA -0.873 61.420 62.300 -0.013 0.000 0.929 79 V CB 2.569 34.466 31.823 0.123 0.000 1.030 79 V HN 0.308 nan 8.190 nan 0.000 0.427 80 D N 5.347 125.816 120.400 0.115 0.000 2.380 80 D HA 0.299 4.940 4.640 0.001 0.000 0.230 80 D C 1.083 177.465 176.300 0.137 0.000 1.154 80 D CA -0.087 54.015 54.000 0.170 0.000 0.859 80 D CB 1.359 42.222 40.800 0.105 0.000 1.045 80 D HN 0.593 nan 8.370 nan 0.000 0.495 81 L N 2.612 123.917 121.223 0.137 0.000 2.362 81 L HA -0.091 4.250 4.340 0.001 0.000 0.219 81 L C 1.301 178.211 176.870 0.066 0.000 1.134 81 L CA 0.567 55.422 54.840 0.026 0.000 0.807 81 L CB -0.025 41.926 42.059 -0.179 0.000 0.927 81 L HN 0.345 nan 8.230 nan 0.000 0.447 82 D N 0.046 120.508 120.400 0.102 0.000 2.264 82 D HA -0.131 4.509 4.640 0.001 0.000 0.208 82 D C 1.536 177.812 176.300 -0.041 0.000 0.966 82 D CA 0.872 54.886 54.000 0.023 0.000 0.864 82 D CB -0.138 40.661 40.800 -0.002 0.000 0.933 82 D HN 0.298 nan 8.370 nan 0.000 0.499 83 N N -0.270 118.431 118.700 0.003 0.000 2.412 83 N HA -0.011 4.729 4.740 0.001 0.000 0.184 83 N C 1.527 177.041 175.510 0.007 0.000 1.101 83 N CA 0.124 53.169 53.050 -0.009 0.000 0.881 83 N CB 0.831 39.325 38.487 0.011 0.000 0.969 83 N HN 0.097 nan 8.380 nan 0.000 0.459 84 V N -0.256 119.673 119.914 0.025 0.000 2.911 84 V HA 0.243 4.363 4.120 0.001 0.000 0.237 84 V C 0.873 176.988 176.094 0.035 0.000 1.156 84 V CA 0.396 62.719 62.300 0.038 0.000 1.180 84 V CB 0.333 32.193 31.823 0.061 0.000 0.932 84 V HN -0.012 nan 8.190 nan 0.000 0.483 85 L N 1.747 122.992 121.223 0.036 0.000 2.375 85 L HA 0.444 4.784 4.340 0.001 0.000 0.268 85 L C -2.033 174.862 176.870 0.042 0.000 1.058 85 L CA -1.756 53.111 54.840 0.046 0.000 0.803 85 L CB 0.760 42.852 42.059 0.055 0.000 1.212 85 L HN 0.122 nan 8.230 nan 0.000 0.451 86 P HA 0.003 nan 4.420 nan 0.000 0.274 86 P C -0.192 177.189 177.300 0.135 0.000 1.260 86 P CA -0.327 62.827 63.100 0.090 0.000 0.793 86 P CB 0.472 32.241 31.700 0.115 0.000 1.048 87 E N -0.660 119.654 120.200 0.190 0.000 2.358 87 E HA -0.075 4.275 4.350 0.001 0.000 0.195 87 E C -0.365 176.315 176.600 0.134 0.000 1.010 87 E CA 0.352 56.890 56.400 0.231 0.000 0.856 87 E CB -0.121 29.820 29.700 0.401 0.000 0.795 87 E HN 0.383 nan 8.360 nan 0.000 0.504 88 W N 1.408 122.827 121.300 0.198 0.000 2.532 88 W HA 0.428 5.089 4.660 0.001 0.000 0.321 88 W C -0.521 176.047 176.519 0.081 0.000 1.037 88 W CA -0.856 56.568 57.345 0.132 0.000 1.220 88 W CB 1.905 31.390 29.460 0.042 0.000 1.361 88 W HN -0.092 nan 8.180 nan 0.000 0.468 89 V N 0.644 120.739 119.914 0.301 0.000 3.167 89 V HA 0.695 4.815 4.120 0.001 0.000 0.310 89 V C -0.744 175.412 176.094 0.103 0.000 1.207 89 V CA -1.742 60.649 62.300 0.151 0.000 1.059 89 V CB 2.197 34.062 31.823 0.069 0.000 1.079 89 V HN 0.538 nan 8.190 nan 0.000 0.446 90 R N 0.201 120.705 120.500 0.007 0.000 2.740 90 R HA 0.834 5.174 4.340 0.001 0.000 0.282 90 R C -1.100 175.077 176.300 -0.204 0.000 0.969 90 R CA -0.593 55.482 56.100 -0.042 0.000 0.918 90 R CB 2.291 32.567 30.300 -0.039 0.000 1.175 90 R HN 0.971 nan 8.270 nan 0.000 0.464 91 V N -0.805 118.951 119.914 -0.263 0.000 2.769 91 V HA 1.009 5.129 4.120 0.001 0.000 0.312 91 V C 0.110 175.962 176.094 -0.403 0.000 1.058 91 V CA -0.437 61.566 62.300 -0.495 0.000 0.952 91 V CB 1.627 33.130 31.823 -0.533 0.000 1.019 91 V HN 0.919 nan 8.190 nan 0.000 0.445 92 G N 1.859 110.108 108.800 -0.918 0.000 2.619 92 G HA2 0.651 4.611 3.960 0.001 0.000 0.305 92 G HA3 0.651 4.611 3.960 0.001 0.000 0.305 92 G C -1.960 172.442 174.900 -0.831 0.000 1.330 92 G CA -0.991 43.698 45.100 -0.686 0.000 0.789 92 G HN 0.846 nan 8.290 nan 0.000 0.487 93 L N 0.359 121.280 121.223 -0.503 0.000 2.381 93 L HA 0.785 5.125 4.340 0.001 0.000 0.268 93 L C -0.072 176.762 176.870 -0.059 0.000 0.997 93 L CA -0.828 53.765 54.840 -0.412 0.000 0.818 93 L CB 2.283 43.868 42.059 -0.790 0.000 1.310 93 L HN 0.588 nan 8.230 nan 0.000 0.416 94 S N 1.327 116.997 115.700 -0.051 0.000 2.595 94 S HA 0.969 5.440 4.470 0.001 0.000 0.281 94 S C -1.405 173.114 174.600 -0.136 0.000 1.117 94 S CA -0.172 57.965 58.200 -0.106 0.000 0.873 94 S CB 2.076 65.127 63.200 -0.249 0.000 1.108 94 S HN 0.816 nan 8.310 nan 0.000 0.477 95 A N 1.564 124.310 122.820 -0.122 0.000 2.608 95 A HA 0.843 5.163 4.320 0.001 0.000 0.292 95 A C -0.773 176.770 177.584 -0.068 0.000 1.066 95 A CA -0.294 51.693 52.037 -0.083 0.000 0.676 95 A CB 1.099 20.058 19.000 -0.068 0.000 1.277 95 A HN 1.653 nan 8.150 nan 0.000 0.413 96 S N -0.546 115.131 115.700 -0.038 0.000 2.656 96 S HA 0.950 5.420 4.470 0.001 0.000 0.273 96 S C -0.471 174.127 174.600 -0.003 0.000 1.168 96 S CA 0.041 58.222 58.200 -0.030 0.000 0.817 96 S CB 1.542 64.718 63.200 -0.039 0.000 1.146 96 S HN 2.239 nan 8.310 nan 0.000 0.475 97 T N -2.441 112.109 114.554 -0.007 0.000 2.883 97 T HA 0.892 5.242 4.350 0.001 0.000 0.301 97 T C 0.274 174.966 174.700 -0.014 0.000 1.158 97 T CA -0.219 61.885 62.100 0.006 0.000 1.007 97 T CB 1.267 70.142 68.868 0.012 0.000 1.186 97 T HN 1.328 nan 8.240 nan 0.000 0.499 98 G N 0.013 108.802 108.800 -0.019 0.000 3.382 98 G HA2 0.438 4.399 3.960 0.001 0.000 0.183 98 G HA3 0.438 4.399 3.960 0.001 0.000 0.183 98 G C 0.519 175.382 174.900 -0.062 0.000 1.246 98 G CA -0.680 44.395 45.100 -0.041 0.000 0.828 98 G HN 0.675 nan 8.290 nan 0.000 0.728 99 L N -0.233 120.932 121.223 -0.097 0.000 2.179 99 L HA 0.227 4.567 4.340 0.001 0.000 0.208 99 L C 0.617 177.304 176.870 -0.304 0.000 1.096 99 L CA 0.715 55.430 54.840 -0.208 0.000 0.779 99 L CB -0.261 41.643 42.059 -0.259 0.000 0.922 99 L HN 0.212 nan 8.230 nan 0.000 0.443 100 Y N 0.733 120.958 120.300 -0.124 0.000 2.403 100 Y HA 0.344 4.895 4.550 0.001 0.000 0.323 100 Y C 0.477 176.357 175.900 -0.033 0.000 1.226 100 Y CA -0.635 57.429 58.100 -0.060 0.000 1.235 100 Y CB 1.047 39.460 38.460 -0.078 0.000 1.248 100 Y HN -0.067 nan 8.280 nan 0.000 0.489 101 K N 0.550 121.051 120.400 0.169 0.000 2.499 101 K HA 0.701 5.021 4.320 0.001 0.000 0.277 101 K C -1.742 174.925 176.600 0.112 0.000 1.025 101 K CA -0.935 55.413 56.287 0.101 0.000 0.900 101 K CB 3.147 35.676 32.500 0.049 0.000 1.494 101 K HN 0.821 nan 8.250 nan 0.000 0.442 102 E N -0.373 119.879 120.200 0.087 0.000 2.409 102 E HA 0.184 4.534 4.350 0.001 0.000 0.280 102 E C -1.301 175.344 176.600 0.075 0.000 1.079 102 E CA -0.921 55.533 56.400 0.090 0.000 0.840 102 E CB 1.210 30.977 29.700 0.112 0.000 1.309 102 E HN 0.710 nan 8.360 nan 0.000 0.447 103 T N -0.558 114.044 114.554 0.079 0.000 2.904 103 T HA 0.431 4.781 4.350 0.001 0.000 0.290 103 T C -0.155 174.599 174.700 0.090 0.000 1.018 103 T CA -0.654 61.487 62.100 0.069 0.000 1.075 103 T CB 0.300 69.210 68.868 0.069 0.000 0.986 103 T HN 0.514 nan 8.240 nan 0.000 0.523 104 N N 1.023 119.763 118.700 0.067 0.000 2.844 104 N HA 0.274 5.015 4.740 0.001 0.000 0.268 104 N C -1.089 174.455 175.510 0.057 0.000 1.574 104 N CA -0.540 52.555 53.050 0.075 0.000 0.838 104 N CB 1.028 39.530 38.487 0.026 0.000 1.177 104 N HN 0.605 nan 8.380 nan 0.000 0.495 105 T N 1.255 115.871 114.554 0.103 0.000 2.817 105 T HA 0.340 4.691 4.350 0.001 0.000 0.293 105 T C 0.156 174.933 174.700 0.129 0.000 0.964 105 T CA -0.177 61.971 62.100 0.080 0.000 1.085 105 T CB 1.141 70.066 68.868 0.095 0.000 0.921 105 T HN 0.096 nan 8.240 nan 0.000 0.502 106 I N 4.151 124.747 120.570 0.044 0.000 2.362 106 I HA 0.253 4.423 4.170 0.001 0.000 0.289 106 I C 0.341 176.571 176.117 0.187 0.000 0.994 106 I CA -0.707 60.663 61.300 0.117 0.000 1.158 106 I CB 1.472 39.425 38.000 -0.079 0.000 1.315 106 I HN 0.541 nan 8.210 nan 0.000 0.451 107 L N 4.398 125.807 121.223 0.309 0.000 2.463 107 L HA 0.145 4.485 4.340 0.001 0.000 0.219 107 L C 0.789 177.957 176.870 0.498 0.000 1.088 107 L CA 0.617 55.668 54.840 0.351 0.000 0.849 107 L CB -0.200 41.993 42.059 0.224 0.000 1.012 107 L HN 0.783 nan 8.230 nan 0.000 0.468 108 S N -2.814 113.216 115.700 0.550 0.000 2.567 108 S HA 0.573 5.043 4.470 0.001 0.000 0.270 108 S C -2.130 172.905 174.600 0.725 0.000 1.152 108 S CA -0.777 57.754 58.200 0.551 0.000 0.835 108 S CB 1.747 65.142 63.200 0.325 0.000 1.115 108 S HN 0.093 nan 8.310 nan 0.000 0.459 109 W N 2.160 123.765 121.300 0.509 0.000 3.615 109 W HA 0.668 5.329 4.660 0.001 0.000 0.319 109 W C -1.585 175.162 176.519 0.379 0.000 1.172 109 W CA -0.288 57.375 57.345 0.529 0.000 1.240 109 W CB 1.357 31.243 29.460 0.711 0.000 1.313 109 W HN 1.306 nan 8.180 nan 0.000 0.487 110 S N 4.463 120.327 115.700 0.274 0.000 2.548 110 S HA 0.888 5.358 4.470 0.001 0.000 0.286 110 S C -1.584 172.794 174.600 -0.370 0.000 1.098 110 S CA -0.670 57.393 58.200 -0.230 0.000 0.930 110 S CB 2.750 65.914 63.200 -0.060 0.000 1.070 110 S HN 0.668 nan 8.310 nan 0.000 0.480 111 F N 0.691 119.981 119.950 -1.101 0.000 2.596 111 F HA 0.676 5.204 4.527 0.001 0.000 0.311 111 F C -1.258 174.173 175.800 -0.616 0.000 1.116 111 F CA 0.006 57.480 58.000 -0.876 0.000 0.957 111 F CB 2.152 40.342 39.000 -1.349 0.000 1.250 111 F HN 0.737 nan 8.300 nan 0.000 0.444 112 T N 3.576 117.566 114.554 -0.940 0.000 2.881 112 T HA 0.540 4.890 4.350 0.001 0.000 0.290 112 T C -1.353 172.890 174.700 -0.762 0.000 1.000 112 T CA -0.744 61.035 62.100 -0.537 0.000 0.978 112 T CB 1.661 70.399 68.868 -0.217 0.000 0.997 112 T HN 0.552 nan 8.240 nan 0.000 0.443 113 S N 2.165 117.629 115.700 -0.393 0.000 2.521 113 S HA 0.707 5.178 4.470 0.001 0.000 0.295 113 S C -1.326 173.259 174.600 -0.025 0.000 1.098 113 S CA -0.784 57.334 58.200 -0.137 0.000 0.999 113 S CB 0.706 63.984 63.200 0.130 0.000 1.034 113 S HN 0.592 nan 8.310 nan 0.000 0.483 114 K N 2.980 123.379 120.400 -0.001 0.000 2.468 114 K HA 0.565 4.886 4.320 0.001 0.000 0.252 114 K C -1.564 175.026 176.600 -0.017 0.000 0.932 114 K CA -0.508 55.770 56.287 -0.014 0.000 0.794 114 K CB 2.003 34.479 32.500 -0.040 0.000 1.241 114 K HN 0.461 nan 8.250 nan 0.000 0.428 115 L N 3.362 124.562 121.223 -0.040 0.000 2.372 115 L HA 0.405 4.746 4.340 0.001 0.000 0.273 115 L C -0.893 175.930 176.870 -0.079 0.000 0.989 115 L CA -0.672 54.117 54.840 -0.086 0.000 0.841 115 L CB 1.484 43.449 42.059 -0.156 0.000 1.225 115 L HN 0.406 nan 8.230 nan 0.000 0.414 116 K N 2.567 122.920 120.400 -0.078 0.000 2.281 116 K HA 0.379 4.699 4.320 0.001 0.000 0.272 116 K C 0.014 176.564 176.600 -0.083 0.000 1.048 116 K CA -0.340 55.908 56.287 -0.065 0.000 0.898 116 K CB 1.698 34.164 32.500 -0.056 0.000 1.128 116 K HN 0.591 nan 8.250 nan 0.000 0.460 117 S N 0.817 116.469 115.700 -0.079 0.000 2.713 117 S HA 0.067 4.537 4.470 0.001 0.000 0.277 117 S C 0.946 175.504 174.600 -0.069 0.000 1.168 117 S CA -0.632 57.513 58.200 -0.092 0.000 0.994 117 S CB 0.779 63.922 63.200 -0.095 0.000 1.054 117 S HN 0.779 nan 8.310 nan 0.000 0.555 118 N N -0.037 118.622 118.700 -0.069 0.000 2.512 118 N HA -0.027 4.713 4.740 0.001 0.000 0.183 118 N C -0.173 175.308 175.510 -0.047 0.000 1.073 118 N CA 0.080 53.096 53.050 -0.057 0.000 0.911 118 N CB -0.122 38.334 38.487 -0.051 0.000 0.964 118 N HN 0.362 nan 8.380 nan 0.000 0.447 119 S N 0.812 116.489 115.700 -0.039 0.000 2.510 119 S HA -0.024 4.447 4.470 0.001 0.000 0.279 119 S C 0.239 174.824 174.600 -0.026 0.000 1.284 119 S CA -0.530 57.655 58.200 -0.024 0.000 1.059 119 S CB 1.145 64.338 63.200 -0.012 0.000 0.901 119 S HN 0.316 nan 8.310 nan 0.000 0.491 120 T N 2.757 117.287 114.554 -0.040 0.000 2.718 120 T HA -0.118 4.233 4.350 0.001 0.000 0.265 120 T C 0.608 175.300 174.700 -0.013 0.000 1.014 120 T CA 0.948 62.992 62.100 -0.093 0.000 1.172 120 T CB -0.675 68.137 68.868 -0.093 0.000 1.007 120 T HN 0.898 nan 8.240 nan 0.000 0.500 121 H N 0.423 119.478 119.070 -0.026 0.000 3.179 121 H HA -0.152 4.405 4.556 0.001 0.000 0.250 121 H C 0.153 175.466 175.328 -0.025 0.000 1.142 121 H CA 0.918 56.951 56.048 -0.025 0.000 1.165 121 H CB -1.022 28.728 29.762 -0.020 0.000 1.253 121 H HN 0.596 nan 8.280 nan 0.000 0.325 122 E N 1.653 121.893 120.200 0.066 0.000 1.932 122 E HA 0.172 4.522 4.350 0.001 0.000 0.275 122 E C -0.522 176.084 176.600 0.010 0.000 1.159 122 E CA 0.082 56.501 56.400 0.031 0.000 0.905 122 E CB 0.523 30.226 29.700 0.005 0.000 1.059 122 E HN 0.226 nan 8.360 nan 0.000 0.400 123 T N 3.740 118.304 114.554 0.018 0.000 2.786 123 T HA 0.436 4.786 4.350 0.001 0.000 0.283 123 T C -0.477 174.227 174.700 0.007 0.000 0.992 123 T CA -0.963 61.138 62.100 0.003 0.000 0.954 123 T CB 0.742 69.614 68.868 0.006 0.000 0.934 123 T HN 0.195 nan 8.240 nan 0.000 0.440 124 N N 1.704 120.405 118.700 0.002 0.000 2.399 124 N HA 0.777 5.518 4.740 0.001 0.000 0.295 124 N C -0.882 174.645 175.510 0.029 0.000 1.048 124 N CA -0.419 52.648 53.050 0.028 0.000 0.886 124 N CB 1.651 40.158 38.487 0.034 0.000 1.185 124 N HN 0.869 nan 8.380 nan 0.000 0.487 125 A N 1.214 124.064 122.820 0.051 0.000 2.556 125 A HA 0.792 5.113 4.320 0.001 0.000 0.294 125 A C -1.836 175.803 177.584 0.092 0.000 1.091 125 A CA -0.505 51.562 52.037 0.049 0.000 0.704 125 A CB 1.221 20.231 19.000 0.017 0.000 1.300 125 A HN 0.538 nan 8.150 nan 0.000 0.406 126 L N 1.102 122.386 121.223 0.102 0.000 2.464 126 L HA 0.802 5.142 4.340 0.001 0.000 0.266 126 L C -1.253 175.680 176.870 0.106 0.000 0.965 126 L CA -0.050 54.881 54.840 0.152 0.000 0.833 126 L CB 2.071 44.278 42.059 0.246 0.000 1.296 126 L HN 0.977 nan 8.230 nan 0.000 0.405 127 H N 4.169 123.226 119.070 -0.022 0.000 2.856 127 H HA 0.724 5.280 4.556 0.001 0.000 0.355 127 H C -1.838 173.402 175.328 -0.147 0.000 1.079 127 H CA -0.615 55.340 56.048 -0.155 0.000 1.240 127 H CB 1.342 31.014 29.762 -0.151 0.000 1.701 127 H HN 0.509 nan 8.280 nan 0.000 0.527 128 F N 3.089 122.403 119.950 -1.061 0.000 2.599 128 F HA 0.632 5.160 4.527 0.001 0.000 0.311 128 F C -1.524 173.579 175.800 -1.161 0.000 1.076 128 F CA -1.339 56.012 58.000 -1.082 0.000 0.937 128 F CB 1.830 40.077 39.000 -1.255 0.000 1.282 128 F HN 0.573 nan 8.300 nan 0.000 0.460 129 M N 3.792 122.976 119.600 -0.693 0.000 2.271 129 M HA 0.622 5.102 4.480 0.001 0.000 0.285 129 M C -2.553 173.476 176.300 -0.452 0.000 1.059 129 M CA -0.302 54.727 55.300 -0.452 0.000 0.940 129 M CB 1.706 34.191 32.600 -0.192 0.000 1.636 129 M HN 0.687 nan 8.290 nan 0.000 0.460 130 F N 3.700 123.651 119.950 0.002 0.000 2.477 130 F HA 0.470 4.998 4.527 0.001 0.000 0.335 130 F C 0.645 176.357 175.800 -0.147 0.000 1.130 130 F CA -0.630 57.262 58.000 -0.181 0.000 0.948 130 F CB 1.371 40.081 39.000 -0.484 0.000 1.154 130 F HN 0.601 nan 8.300 nan 0.000 0.439 131 N N 1.774 120.490 118.700 0.026 0.000 2.171 131 N HA 0.042 4.783 4.740 0.001 0.000 0.212 131 N C -0.712 174.809 175.510 0.018 0.000 1.184 131 N CA 0.260 53.347 53.050 0.062 0.000 0.888 131 N CB 0.981 39.507 38.487 0.065 0.000 1.038 131 N HN 0.722 nan 8.380 nan 0.000 0.517 132 Q N -0.130 119.594 119.800 -0.127 0.000 2.403 132 Q HA 0.292 4.632 4.340 0.001 0.000 0.267 132 Q C -1.909 173.938 176.000 -0.254 0.000 0.991 132 Q CA -0.430 55.339 55.803 -0.057 0.000 0.906 132 Q CB 1.142 29.893 28.738 0.023 0.000 1.422 132 Q HN -0.133 nan 8.270 nan 0.000 0.400 133 F N 1.309 121.321 119.950 0.104 0.000 2.469 133 F HA 0.558 5.085 4.527 0.001 0.000 0.332 133 F C 0.328 176.150 175.800 0.037 0.000 1.103 133 F CA -0.453 57.572 58.000 0.041 0.000 0.979 133 F CB 2.213 41.205 39.000 -0.014 0.000 1.137 133 F HN 0.503 nan 8.300 nan 0.000 0.463 134 S N 1.180 116.980 115.700 0.167 0.000 2.690 134 S HA 0.441 4.912 4.470 0.001 0.000 0.291 134 S C 0.735 175.390 174.600 0.091 0.000 1.138 134 S CA -0.998 57.267 58.200 0.108 0.000 1.013 134 S CB 1.893 65.137 63.200 0.072 0.000 1.053 134 S HN 0.565 nan 8.310 nan 0.000 0.539 135 K N 0.497 120.934 120.400 0.061 0.000 2.160 135 K HA -0.078 4.243 4.320 0.001 0.000 0.206 135 K C 0.231 176.846 176.600 0.025 0.000 1.047 135 K CA 1.677 57.988 56.287 0.039 0.000 0.930 135 K CB -0.170 32.347 32.500 0.028 0.000 0.720 135 K HN 0.732 nan 8.250 nan 0.000 0.450 136 D N 0.081 120.495 120.400 0.022 0.000 2.432 136 D HA 0.050 4.691 4.640 0.001 0.000 0.265 136 D C -1.329 174.974 176.300 0.005 0.000 1.160 136 D CA -0.513 53.489 54.000 0.004 0.000 0.911 136 D CB 0.566 41.364 40.800 -0.004 0.000 1.052 136 D HN -0.206 nan 8.370 nan 0.000 0.508 137 Q N 2.693 122.499 119.800 0.010 0.000 2.441 137 Q HA 0.227 4.567 4.340 0.001 0.000 0.234 137 Q C 0.606 176.584 176.000 -0.037 0.000 1.078 137 Q CA -0.088 55.723 55.803 0.014 0.000 0.907 137 Q CB 0.821 29.585 28.738 0.043 0.000 1.269 137 Q HN 0.309 nan 8.270 nan 0.000 0.502 138 K N 1.656 122.010 120.400 -0.077 0.000 2.439 138 K HA -0.078 4.242 4.320 0.001 0.000 0.197 138 K C 0.062 176.471 176.600 -0.319 0.000 1.041 138 K CA 1.056 57.236 56.287 -0.179 0.000 0.970 138 K CB 0.444 32.828 32.500 -0.193 0.000 0.773 138 K HN 0.606 nan 8.250 nan 0.000 0.479 139 D N 0.193 120.464 120.400 -0.213 0.000 2.342 139 D HA 0.027 4.667 4.640 0.001 0.000 0.221 139 D C 0.216 176.395 176.300 -0.202 0.000 1.101 139 D CA 0.055 53.870 54.000 -0.308 0.000 0.837 139 D CB -0.011 40.691 40.800 -0.163 0.000 0.938 139 D HN 0.038 nan 8.370 nan 0.000 0.508 140 L N 0.304 121.484 121.223 -0.072 0.000 2.362 140 L HA 0.494 4.835 4.340 0.001 0.000 0.271 140 L C -0.342 176.557 176.870 0.048 0.000 1.002 140 L CA -1.112 53.734 54.840 0.010 0.000 0.818 140 L CB 2.574 44.643 42.059 0.016 0.000 1.298 140 L HN -0.211 nan 8.230 nan 0.000 0.420 141 I N 3.713 124.326 120.570 0.072 0.000 2.330 141 I HA 0.335 4.505 4.170 0.001 0.000 0.289 141 I C -0.538 175.599 176.117 0.034 0.000 1.001 141 I CA -0.278 61.059 61.300 0.063 0.000 1.193 141 I CB 1.306 39.331 38.000 0.042 0.000 1.345 141 I HN 0.310 nan 8.210 nan 0.000 0.461 142 L N 7.120 128.351 121.223 0.012 0.000 2.295 142 L HA 0.496 4.837 4.340 0.001 0.000 0.285 142 L C -0.348 176.514 176.870 -0.013 0.000 1.035 142 L CA -0.505 54.330 54.840 -0.009 0.000 0.806 142 L CB 1.365 43.409 42.059 -0.024 0.000 1.214 142 L HN 0.571 nan 8.230 nan 0.000 0.426 143 Q N 1.333 121.121 119.800 -0.021 0.000 2.387 143 Q HA 0.624 4.965 4.340 0.001 0.000 0.273 143 Q C 0.426 176.400 176.000 -0.044 0.000 1.089 143 Q CA -0.210 55.575 55.803 -0.030 0.000 0.824 143 Q CB 2.549 31.269 28.738 -0.030 0.000 1.367 143 Q HN 0.812 nan 8.270 nan 0.000 0.443 144 G N 1.948 110.721 108.800 -0.045 0.000 2.583 144 G HA2 -0.320 3.641 3.960 0.001 0.000 0.292 144 G HA3 -0.320 3.641 3.960 0.001 0.000 0.292 144 G C -0.064 174.810 174.900 -0.044 0.000 1.203 144 G CA 0.390 45.461 45.100 -0.049 0.000 0.987 144 G HN 0.745 nan 8.290 nan 0.000 0.554 145 D N 1.982 122.354 120.400 -0.047 0.000 2.340 145 D HA 0.436 5.076 4.640 0.001 0.000 0.220 145 D C 1.432 177.703 176.300 -0.048 0.000 1.039 145 D CA 0.917 54.892 54.000 -0.042 0.000 0.866 145 D CB -0.259 40.517 40.800 -0.039 0.000 0.913 145 D HN 0.873 nan 8.370 nan 0.000 0.523 146 A N 1.048 123.833 122.820 -0.058 0.000 2.511 146 A HA 0.421 4.741 4.320 0.001 0.000 0.242 146 A C 0.800 178.344 177.584 -0.066 0.000 1.069 146 A CA 0.114 52.107 52.037 -0.073 0.000 0.763 146 A CB 0.055 19.003 19.000 -0.086 0.000 1.001 146 A HN 0.172 nan 8.150 nan 0.000 0.498 147 T N -0.611 113.898 114.554 -0.076 0.000 2.896 147 T HA 0.790 5.140 4.350 0.001 0.000 0.297 147 T C -0.265 174.389 174.700 -0.078 0.000 1.108 147 T CA -0.067 61.998 62.100 -0.058 0.000 1.004 147 T CB 1.555 70.402 68.868 -0.036 0.000 1.159 147 T HN 1.172 nan 8.240 nan 0.000 0.499 148 T N -2.236 112.291 114.554 -0.045 0.000 2.926 148 T HA 0.771 5.121 4.350 0.001 0.000 0.289 148 T C 1.172 175.895 174.700 0.038 0.000 1.054 148 T CA -0.115 61.973 62.100 -0.020 0.000 1.015 148 T CB 1.134 70.024 68.868 0.037 0.000 1.167 148 T HN 2.082 nan 8.240 nan 0.000 0.526 149 G N 0.591 109.447 108.800 0.094 0.000 2.284 149 G HA2 -0.248 3.712 3.960 0.001 0.000 0.230 149 G HA3 -0.248 3.712 3.960 0.001 0.000 0.230 149 G C 0.320 175.262 174.900 0.069 0.000 1.021 149 G CA 0.038 45.190 45.100 0.085 0.000 0.619 149 G HN 1.141 nan 8.290 nan 0.000 0.510 150 T N 2.507 117.091 114.554 0.049 0.000 2.775 150 T HA 0.434 4.784 4.350 0.001 0.000 0.281 150 T C 0.539 175.275 174.700 0.060 0.000 0.908 150 T CA 0.775 62.901 62.100 0.043 0.000 1.123 150 T CB 0.377 69.260 68.868 0.025 0.000 0.879 150 T HN 0.462 nan 8.240 nan 0.000 0.547 151 D N 2.461 122.900 120.400 0.064 0.000 3.041 151 D HA -0.195 4.446 4.640 0.001 0.000 0.220 151 D C 1.188 177.550 176.300 0.104 0.000 1.157 151 D CA 1.194 55.238 54.000 0.073 0.000 0.876 151 D CB -1.274 39.567 40.800 0.069 0.000 1.107 151 D HN 1.128 nan 8.370 nan 0.000 0.422 152 G N -0.238 108.634 108.800 0.120 0.000 2.160 152 G HA2 -0.322 3.638 3.960 0.001 0.000 0.251 152 G HA3 -0.322 3.638 3.960 0.001 0.000 0.251 152 G C 0.177 175.247 174.900 0.282 0.000 1.008 152 G CA 0.600 45.804 45.100 0.174 0.000 0.724 152 G HN 0.439 nan 8.290 nan 0.000 0.514 153 N N -0.890 117.937 118.700 0.212 0.000 2.471 153 N HA 0.694 5.435 4.740 0.001 0.000 0.288 153 N C -0.586 174.902 175.510 -0.037 0.000 1.220 153 N CA -0.752 52.413 53.050 0.191 0.000 0.893 153 N CB 1.699 40.250 38.487 0.107 0.000 1.256 153 N HN 0.299 nan 8.380 nan 0.000 0.534 154 L N 0.910 121.916 121.223 -0.361 0.000 2.287 154 L HA 0.382 4.723 4.340 0.001 0.000 0.287 154 L C -0.537 176.170 176.870 -0.271 0.000 1.022 154 L CA -0.177 54.327 54.840 -0.560 0.000 0.814 154 L CB 0.671 41.994 42.059 -1.226 0.000 1.217 154 L HN 0.292 nan 8.230 nan 0.000 0.420 155 E N 6.062 126.160 120.200 -0.170 0.000 2.055 155 E HA 0.195 4.545 4.350 0.001 0.000 0.274 155 E C 0.770 177.306 176.600 -0.106 0.000 0.949 155 E CA -0.150 56.192 56.400 -0.097 0.000 0.775 155 E CB 1.509 31.179 29.700 -0.051 0.000 1.097 155 E HN 0.785 nan 8.360 nan 0.000 0.404 156 L N 1.362 122.520 121.223 -0.107 0.000 2.093 156 L HA -0.086 4.255 4.340 0.001 0.000 0.208 156 L C 1.295 178.122 176.870 -0.072 0.000 1.085 156 L CA 1.131 55.907 54.840 -0.106 0.000 0.755 156 L CB -0.228 41.760 42.059 -0.118 0.000 0.904 156 L HN 0.379 nan 8.230 nan 0.000 0.435 157 T N -3.105 111.421 114.554 -0.047 0.000 2.924 157 T HA 0.399 4.749 4.350 0.001 0.000 0.291 157 T C -0.019 174.667 174.700 -0.023 0.000 1.045 157 T CA -0.954 61.125 62.100 -0.034 0.000 1.015 157 T CB 1.934 70.789 68.868 -0.021 0.000 1.103 157 T HN -0.048 nan 8.240 nan 0.000 0.496 158 R N 0.618 121.105 120.500 -0.021 0.000 2.538 158 R HA 0.402 4.743 4.340 0.001 0.000 0.282 158 R C -0.897 175.400 176.300 -0.005 0.000 1.009 158 R CA -0.044 56.047 56.100 -0.015 0.000 1.063 158 R CB 0.247 30.538 30.300 -0.016 0.000 0.945 158 R HN 0.468 nan 8.270 nan 0.000 0.414 159 V N 3.196 123.109 119.914 -0.003 0.000 2.531 159 V HA 0.163 4.284 4.120 0.001 0.000 0.301 159 V C -0.030 176.066 176.094 0.003 0.000 1.034 159 V CA -0.745 61.558 62.300 0.005 0.000 0.865 159 V CB 1.948 33.777 31.823 0.010 0.000 0.995 159 V HN 0.943 nan 8.190 nan 0.000 0.424 160 S N 2.928 118.630 115.700 0.004 0.000 2.610 160 S HA 0.296 4.767 4.470 0.001 0.000 0.273 160 S C 1.359 175.962 174.600 0.006 0.000 1.274 160 S CA -0.008 58.194 58.200 0.003 0.000 1.023 160 S CB 1.434 64.635 63.200 0.001 0.000 0.962 160 S HN 0.680 nan 8.310 nan 0.000 0.523 161 S N 2.373 118.077 115.700 0.005 0.000 2.457 161 S HA -0.333 4.138 4.470 0.001 0.000 0.269 161 S C 1.597 176.203 174.600 0.010 0.000 1.139 161 S CA 2.309 60.514 58.200 0.008 0.000 1.176 161 S CB -1.279 61.925 63.200 0.006 0.000 1.088 161 S HN 0.972 nan 8.310 nan 0.000 0.443 162 N N 0.908 119.613 118.700 0.009 0.000 2.567 162 N HA 0.176 4.916 4.740 0.001 0.000 0.195 162 N C 1.028 176.547 175.510 0.014 0.000 1.242 162 N CA 0.472 53.528 53.050 0.011 0.000 0.884 162 N CB -0.160 38.332 38.487 0.009 0.000 1.007 162 N HN 0.554 nan 8.380 nan 0.000 0.450 163 G N -0.047 108.763 108.800 0.016 0.000 2.159 163 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 163 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 163 G C -0.193 174.720 174.900 0.021 0.000 0.977 163 G CA 0.120 45.232 45.100 0.020 0.000 0.652 163 G HN 0.423 nan 8.290 nan 0.000 0.531 164 S N 2.863 118.574 115.700 0.017 0.000 2.513 164 S HA 0.571 5.041 4.470 0.001 0.000 0.276 164 S C -1.799 172.811 174.600 0.017 0.000 1.254 164 S CA -0.878 57.333 58.200 0.018 0.000 1.053 164 S CB 2.071 65.279 63.200 0.013 0.000 0.958 164 S HN 0.377 nan 8.310 nan 0.000 0.491 165 P HA 0.107 nan 4.420 nan 0.000 0.271 165 P C -0.976 176.333 177.300 0.014 0.000 1.216 165 P CA -0.372 62.742 63.100 0.023 0.000 0.771 165 P CB 0.528 32.251 31.700 0.037 0.000 0.864 166 Q N 1.362 121.166 119.800 0.006 0.000 2.235 166 Q HA 0.511 4.852 4.340 0.001 0.000 0.256 166 Q C 0.795 176.791 176.000 -0.006 0.000 0.951 166 Q CA -0.490 55.311 55.803 -0.003 0.000 0.890 166 Q CB 1.703 30.436 28.738 -0.009 0.000 1.279 166 Q HN 0.554 nan 8.270 nan 0.000 0.444 167 G N 0.050 108.840 108.800 -0.017 0.000 2.616 167 G HA2 0.272 4.233 3.960 0.001 0.000 0.268 167 G HA3 0.272 4.233 3.960 0.001 0.000 0.268 167 G C -0.253 174.630 174.900 -0.028 0.000 1.213 167 G CA -0.380 44.705 45.100 -0.025 0.000 0.926 167 G HN 0.652 nan 8.290 nan 0.000 0.523 168 S N -1.576 114.104 115.700 -0.033 0.000 3.491 168 S HA -0.166 4.304 4.470 0.001 0.000 0.371 168 S C 0.444 175.025 174.600 -0.031 0.000 0.980 168 S CA 0.992 59.172 58.200 -0.034 0.000 1.204 168 S CB -1.377 61.801 63.200 -0.037 0.000 0.915 168 S HN 1.059 nan 8.310 nan 0.000 0.482 169 S N -0.439 115.244 115.700 -0.028 0.000 2.607 169 S HA 0.855 5.325 4.470 0.001 0.000 0.303 169 S C -0.637 173.939 174.600 -0.039 0.000 1.086 169 S CA -0.309 57.872 58.200 -0.031 0.000 0.995 169 S CB 2.142 65.327 63.200 -0.024 0.000 1.084 169 S HN 0.810 nan 8.310 nan 0.000 0.507 170 V N 2.327 122.212 119.914 -0.049 0.000 2.852 170 V HA 0.831 4.952 4.120 0.001 0.000 0.300 170 V C -0.319 175.733 176.094 -0.071 0.000 1.205 170 V CA 0.429 62.690 62.300 -0.065 0.000 0.940 170 V CB 1.460 33.240 31.823 -0.072 0.000 1.047 170 V HN 1.184 nan 8.190 nan 0.000 0.429 171 G N 5.689 114.439 108.800 -0.082 0.000 2.718 171 G HA2 0.804 4.764 3.960 0.001 0.000 0.295 171 G HA3 0.804 4.764 3.960 0.001 0.000 0.295 171 G C -1.725 173.120 174.900 -0.093 0.000 1.421 171 G CA -0.865 44.187 45.100 -0.081 0.000 0.902 171 G HN 0.771 nan 8.290 nan 0.000 0.501 172 R N -0.479 119.977 120.500 -0.073 0.000 2.740 172 R HA 0.790 5.130 4.340 0.001 0.000 0.273 172 R C -1.158 175.132 176.300 -0.017 0.000 0.998 172 R CA -1.004 55.075 56.100 -0.035 0.000 0.900 172 R CB 2.649 32.950 30.300 0.001 0.000 1.223 172 R HN 0.826 nan 8.270 nan 0.000 0.466 173 A N 2.456 125.269 122.820 -0.012 0.000 2.353 173 A HA 0.660 4.981 4.320 0.001 0.000 0.299 173 A C -1.342 176.301 177.584 0.097 0.000 1.089 173 A CA -0.594 51.449 52.037 0.010 0.000 0.736 173 A CB 0.869 19.840 19.000 -0.048 0.000 1.195 173 A HN 0.408 nan 8.150 nan 0.000 0.447 174 L N 1.801 123.107 121.223 0.138 0.000 2.342 174 L HA 0.581 4.922 4.340 0.001 0.000 0.271 174 L C -0.218 176.775 176.870 0.204 0.000 1.008 174 L CA -0.422 54.514 54.840 0.160 0.000 0.818 174 L CB 1.425 43.513 42.059 0.048 0.000 1.296 174 L HN 0.692 nan 8.230 nan 0.000 0.427 175 F N 0.848 120.813 119.950 0.024 0.000 2.529 175 F HA 0.045 4.572 4.527 0.001 0.000 0.365 175 F C 1.129 176.901 175.800 -0.046 0.000 1.102 175 F CA 0.102 57.992 58.000 -0.182 0.000 1.271 175 F CB 0.474 39.122 39.000 -0.587 0.000 1.120 175 F HN 0.499 nan 8.300 nan 0.000 0.579 176 Y N 4.526 124.316 120.300 -0.849 0.000 2.114 176 Y HA -0.068 4.483 4.550 0.001 0.000 0.282 176 Y C 1.262 176.931 175.900 -0.385 0.000 1.165 176 Y CA 1.572 59.331 58.100 -0.567 0.000 1.148 176 Y CB -0.628 37.464 38.460 -0.613 0.000 0.972 176 Y HN 0.575 nan 8.280 nan 0.000 0.504 177 A N 1.222 123.825 122.820 -0.361 0.000 2.401 177 A HA 0.353 4.673 4.320 0.001 0.000 0.259 177 A C -2.366 175.282 177.584 0.107 0.000 1.103 177 A CA -1.389 50.623 52.037 -0.041 0.000 0.789 177 A CB -0.501 18.620 19.000 0.201 0.000 1.035 177 A HN 0.206 nan 8.150 nan 0.000 0.491 178 P HA 0.231 nan 4.420 nan 0.000 0.268 178 P C -0.750 176.826 177.300 0.461 0.000 1.208 178 P CA -0.053 63.183 63.100 0.227 0.000 0.777 178 P CB 0.526 32.294 31.700 0.113 0.000 0.875 179 V N 2.420 122.604 119.914 0.450 0.000 2.459 179 V HA 0.202 4.323 4.120 0.001 0.000 0.295 179 V C 0.042 176.278 176.094 0.237 0.000 1.029 179 V CA -0.503 62.022 62.300 0.375 0.000 0.874 179 V CB 1.062 33.043 31.823 0.264 0.000 0.985 179 V HN 0.575 nan 8.190 nan 0.000 0.438 180 H N 4.877 123.813 119.070 -0.224 0.000 2.782 180 H HA 0.356 4.912 4.556 0.001 0.000 0.285 180 H C 0.876 176.035 175.328 -0.282 0.000 1.093 180 H CA -0.499 55.065 56.048 -0.807 0.000 1.410 180 H CB 0.998 30.120 29.762 -1.066 0.000 1.439 180 H HN 0.765 nan 8.280 nan 0.000 0.469 181 I N 1.748 122.294 120.570 -0.039 0.000 4.018 181 I HA 0.313 4.484 4.170 0.001 0.000 0.337 181 I C -0.324 175.842 176.117 0.081 0.000 1.327 181 I CA -0.353 60.989 61.300 0.071 0.000 1.100 181 I CB 0.426 38.538 38.000 0.187 0.000 1.025 181 I HN 0.357 nan 8.210 nan 0.000 0.396 182 W N 1.411 122.566 121.300 -0.241 0.000 3.296 182 W HA 0.645 5.305 4.660 0.000 0.000 0.314 182 W C -1.813 174.491 176.519 -0.359 0.000 1.238 182 W CA -0.388 56.844 57.345 -0.189 0.000 1.193 182 W CB 1.365 30.794 29.460 -0.052 0.000 1.383 182 W HN -0.123 nan 8.180 nan 0.000 0.545 183 E N 1.706 121.099 120.200 -1.346 0.000 2.363 183 E HA 0.168 4.518 4.350 0.001 0.000 0.281 183 E C 0.560 176.134 176.600 -1.709 0.000 0.953 183 E CA 0.283 55.937 56.400 -1.244 0.000 0.778 183 E CB 2.283 31.534 29.700 -0.748 0.000 1.220 183 E HN 0.552 nan 8.360 nan 0.000 0.431 184 S N 1.241 116.112 115.700 -1.381 0.000 2.402 184 S HA -0.195 4.275 4.470 0.001 0.000 0.233 184 S C 1.407 175.775 174.600 -0.387 0.000 1.030 184 S CA 1.779 59.548 58.200 -0.718 0.000 1.003 184 S CB -0.296 62.805 63.200 -0.165 0.000 0.813 184 S HN 0.426 nan 8.310 nan 0.000 0.477 185 S N 0.904 116.407 115.700 -0.330 0.000 2.597 185 S HA 0.654 5.125 4.470 0.001 0.000 0.224 185 S C 0.487 174.962 174.600 -0.208 0.000 0.955 185 S CA -0.221 57.861 58.200 -0.198 0.000 0.933 185 S CB -0.190 62.934 63.200 -0.125 0.000 0.788 185 S HN 0.688 nan 8.310 nan 0.000 0.488 186 A N 1.583 124.216 122.820 -0.311 0.000 2.450 186 A HA 0.545 4.865 4.320 0.001 0.000 0.255 186 A C 1.225 178.714 177.584 -0.158 0.000 1.096 186 A CA -0.213 51.676 52.037 -0.245 0.000 0.778 186 A CB 0.338 19.146 19.000 -0.319 0.000 1.031 186 A HN 0.957 nan 8.150 nan 0.000 0.494 187 V N 1.237 121.086 119.914 -0.108 0.000 3.125 187 V HA 0.364 4.484 4.120 0.001 0.000 0.249 187 V C 0.620 176.676 176.094 -0.064 0.000 1.113 187 V CA 0.862 63.119 62.300 -0.072 0.000 1.106 187 V CB -0.451 31.334 31.823 -0.063 0.000 0.768 187 V HN 1.032 nan 8.190 nan 0.000 0.468 188 V N 0.333 120.203 119.914 -0.072 0.000 2.752 188 V HA 0.872 4.992 4.120 0.001 0.000 0.302 188 V C -0.831 175.227 176.094 -0.060 0.000 1.133 188 V CA 0.105 62.367 62.300 -0.065 0.000 0.919 188 V CB 1.437 33.217 31.823 -0.072 0.000 1.026 188 V HN 0.779 nan 8.190 nan 0.000 0.429 189 A N 4.960 127.762 122.820 -0.031 0.000 2.342 189 A HA 1.025 5.346 4.320 0.001 0.000 0.323 189 A C -0.215 177.389 177.584 0.033 0.000 1.125 189 A CA 0.102 52.147 52.037 0.014 0.000 0.785 189 A CB 1.787 20.836 19.000 0.082 0.000 1.221 189 A HN 1.915 nan 8.150 nan 0.000 0.463 190 S N 0.595 116.324 115.700 0.048 0.000 2.570 190 S HA 0.891 5.361 4.470 0.001 0.000 0.270 190 S C -0.804 173.851 174.600 0.092 0.000 1.149 190 S CA -0.656 57.548 58.200 0.005 0.000 0.837 190 S CB 1.287 64.427 63.200 -0.100 0.000 1.124 190 S HN 1.798 nan 8.310 nan 0.000 0.465 191 F N -0.988 118.980 119.950 0.031 0.000 2.662 191 F HA 0.904 5.431 4.527 0.001 0.000 0.312 191 F C -0.986 174.746 175.800 -0.113 0.000 1.113 191 F CA -0.817 57.107 58.000 -0.127 0.000 0.951 191 F CB 1.484 40.480 39.000 -0.008 0.000 1.344 191 F HN 0.933 nan 8.300 nan 0.000 0.462 192 E N 1.744 121.944 120.200 -0.001 0.000 2.304 192 E HA 0.736 5.087 4.350 0.001 0.000 0.277 192 E C -2.154 174.444 176.600 -0.005 0.000 0.898 192 E CA -1.031 55.365 56.400 -0.007 0.000 0.764 192 E CB 2.155 31.796 29.700 -0.097 0.000 1.216 192 E HN 1.244 nan 8.360 nan 0.000 0.419 193 A N 2.777 125.661 122.820 0.106 0.000 2.475 193 A HA 0.790 5.111 4.320 0.001 0.000 0.301 193 A C -0.987 176.669 177.584 0.120 0.000 1.059 193 A CA -0.535 51.570 52.037 0.114 0.000 0.710 193 A CB 2.331 21.263 19.000 -0.114 0.000 1.288 193 A HN 0.480 nan 8.150 nan 0.000 0.408 194 T N 1.642 116.334 114.554 0.231 0.000 2.952 194 T HA 0.716 5.067 4.350 0.001 0.000 0.305 194 T C -1.254 173.678 174.700 0.388 0.000 1.064 194 T CA -0.169 62.031 62.100 0.167 0.000 1.008 194 T CB 0.875 69.833 68.868 0.150 0.000 1.078 194 T HN 1.105 nan 8.240 nan 0.000 0.459 195 F N -0.508 119.515 119.950 0.123 0.000 2.641 195 F HA 0.776 5.304 4.527 0.001 0.000 0.308 195 F C -0.327 175.582 175.800 0.182 0.000 1.105 195 F CA -1.129 57.004 58.000 0.222 0.000 0.964 195 F CB 1.002 40.094 39.000 0.153 0.000 1.294 195 F HN 0.523 nan 8.300 nan 0.000 0.442 196 T N 0.705 115.461 114.554 0.336 0.000 2.855 196 T HA 0.836 5.186 4.350 0.001 0.000 0.281 196 T C -0.949 173.934 174.700 0.305 0.000 1.007 196 T CA -0.552 61.611 62.100 0.105 0.000 1.009 196 T CB 1.599 70.481 68.868 0.024 0.000 0.983 196 T HN 0.922 nan 8.240 nan 0.000 0.455 197 F N 0.567 120.614 119.950 0.162 0.000 2.620 197 F HA 0.832 5.359 4.527 0.001 0.000 0.320 197 F C -1.613 174.294 175.800 0.179 0.000 1.069 197 F CA -1.920 56.203 58.000 0.205 0.000 0.953 197 F CB 1.734 40.903 39.000 0.281 0.000 1.322 197 F HN 0.654 nan 8.300 nan 0.000 0.479 198 L N 3.178 124.600 121.223 0.331 0.000 2.457 198 L HA 0.546 4.887 4.340 0.001 0.000 0.266 198 L C -1.621 175.430 176.870 0.303 0.000 0.979 198 L CA -0.480 54.504 54.840 0.240 0.000 0.857 198 L CB 1.393 43.539 42.059 0.146 0.000 1.213 198 L HN 0.707 nan 8.230 nan 0.000 0.418 199 I N 4.994 125.789 120.570 0.374 0.000 2.321 199 I HA 0.374 4.544 4.170 0.001 0.000 0.291 199 I C -0.288 175.940 176.117 0.185 0.000 0.998 199 I CA -0.267 61.210 61.300 0.294 0.000 1.227 199 I CB 1.521 39.740 38.000 0.364 0.000 1.368 199 I HN 0.446 nan 8.210 nan 0.000 0.466 200 K N 4.543 125.022 120.400 0.131 0.000 2.482 200 K HA 0.551 4.872 4.320 0.001 0.000 0.251 200 K C -1.416 175.228 176.600 0.073 0.000 0.936 200 K CA -0.387 55.952 56.287 0.086 0.000 0.791 200 K CB 2.119 34.663 32.500 0.073 0.000 1.213 200 K HN 0.539 nan 8.250 nan 0.000 0.428 201 S N 3.161 118.895 115.700 0.058 0.000 2.536 201 S HA 0.490 4.960 4.470 0.001 0.000 0.287 201 S C -2.002 172.623 174.600 0.043 0.000 1.101 201 S CA -1.588 56.648 58.200 0.061 0.000 0.950 201 S CB 1.389 64.635 63.200 0.078 0.000 1.056 201 S HN 0.582 nan 8.310 nan 0.000 0.481 202 P HA 0.102 nan 4.420 nan 0.000 0.233 202 P C -0.438 176.884 177.300 0.037 0.000 1.167 202 P CA 0.568 63.688 63.100 0.033 0.000 0.770 202 P CB 0.025 31.744 31.700 0.031 0.000 0.837 203 D N -0.690 119.745 120.400 0.059 0.000 2.385 203 D HA 0.167 4.808 4.640 0.001 0.000 0.254 203 D C 0.942 177.253 176.300 0.017 0.000 1.053 203 D CA -0.612 53.431 54.000 0.072 0.000 0.992 203 D CB 1.450 42.349 40.800 0.165 0.000 1.145 203 D HN -0.172 nan 8.370 nan 0.000 0.523 204 S N -0.715 114.957 115.700 -0.047 0.000 2.453 204 S HA -0.068 4.403 4.470 0.001 0.000 0.231 204 S C 0.462 174.817 174.600 -0.409 0.000 1.005 204 S CA 0.610 58.658 58.200 -0.253 0.000 0.949 204 S CB -0.069 62.900 63.200 -0.384 0.000 0.774 204 S HN 0.356 nan 8.310 nan 0.000 0.510 205 H N 1.426 120.550 119.070 0.091 0.000 2.645 205 H HA 0.323 4.880 4.556 0.001 0.000 0.257 205 H C -2.769 172.647 175.328 0.147 0.000 1.269 205 H CA -2.243 53.829 56.048 0.040 0.000 1.409 205 H CB 0.453 30.160 29.762 -0.091 0.000 1.434 205 H HN 0.263 nan 8.280 nan 0.000 0.505 206 P HA 0.361 nan 4.420 nan 0.000 0.274 206 P C -0.541 176.912 177.300 0.254 0.000 1.231 206 P CA -0.305 62.914 63.100 0.198 0.000 0.790 206 P CB 1.716 33.486 31.700 0.117 0.000 0.951 207 A N 1.225 124.172 122.820 0.212 0.000 2.612 207 A HA 0.437 4.757 4.320 0.001 0.000 0.293 207 A C -0.067 177.585 177.584 0.114 0.000 1.075 207 A CA -0.470 51.670 52.037 0.173 0.000 0.680 207 A CB 0.924 19.946 19.000 0.037 0.000 1.279 207 A HN 0.484 nan 8.150 nan 0.000 0.411 208 D N -0.177 120.274 120.400 0.086 0.000 2.454 208 D HA 0.403 5.043 4.640 0.001 0.000 0.219 208 D C 0.747 177.113 176.300 0.110 0.000 1.081 208 D CA 1.489 55.547 54.000 0.096 0.000 0.867 208 D CB 1.366 42.193 40.800 0.046 0.000 1.054 208 D HN 1.273 nan 8.370 nan 0.000 0.500 209 G N 0.626 109.480 108.800 0.091 0.000 2.369 209 G HA2 0.154 4.114 3.960 0.001 0.000 0.307 209 G HA3 0.154 4.114 3.960 0.001 0.000 0.307 209 G C -1.719 173.196 174.900 0.024 0.000 1.327 209 G CA -0.898 44.253 45.100 0.086 0.000 0.963 209 G HN 0.016 nan 8.290 nan 0.000 0.590 210 I N 0.339 120.899 120.570 -0.017 0.000 2.689 210 I HA 0.746 4.917 4.170 0.001 0.000 0.299 210 I C 0.311 176.383 176.117 -0.074 0.000 1.059 210 I CA -0.991 60.264 61.300 -0.075 0.000 1.055 210 I CB 2.171 40.102 38.000 -0.115 0.000 1.243 210 I HN 1.088 nan 8.210 nan 0.000 0.425 211 A N 4.602 127.373 122.820 -0.081 0.000 2.486 211 A HA 0.678 4.999 4.320 0.001 0.000 0.300 211 A C -1.458 176.129 177.584 0.005 0.000 1.048 211 A CA -0.404 51.632 52.037 -0.001 0.000 0.696 211 A CB 1.420 20.424 19.000 0.006 0.000 1.278 211 A HN 0.556 nan 8.150 nan 0.000 0.405 212 F N 3.386 123.314 119.950 -0.037 0.000 2.408 212 F HA 0.755 5.283 4.527 0.001 0.000 0.344 212 F C -0.768 175.097 175.800 0.109 0.000 1.112 212 F CA -1.262 56.686 58.000 -0.087 0.000 1.096 212 F CB 0.642 39.691 39.000 0.081 0.000 1.129 212 F HN 0.593 nan 8.300 nan 0.000 0.486 213 F N 4.925 124.292 119.950 -0.972 0.000 2.643 213 F HA 0.825 5.353 4.527 0.001 0.000 0.314 213 F C -1.960 173.360 175.800 -0.801 0.000 1.096 213 F CA -1.810 55.773 58.000 -0.694 0.000 0.953 213 F CB 1.142 39.904 39.000 -0.396 0.000 1.345 213 F HN 0.280 nan 8.300 nan 0.000 0.468 214 I N 2.179 122.530 120.570 -0.364 0.000 2.498 214 I HA 0.641 4.811 4.170 0.001 0.000 0.290 214 I C -0.665 175.437 176.117 -0.025 0.000 1.032 214 I CA -0.511 60.590 61.300 -0.332 0.000 1.073 214 I CB 2.192 40.051 38.000 -0.236 0.000 1.251 214 I HN 0.924 nan 8.210 nan 0.000 0.426 215 S N 3.741 119.442 115.700 0.002 0.000 2.794 215 S HA 0.516 4.987 4.470 0.001 0.000 0.299 215 S C -1.001 173.633 174.600 0.056 0.000 1.179 215 S CA -1.135 57.119 58.200 0.091 0.000 0.838 215 S CB 1.383 64.704 63.200 0.201 0.000 1.206 215 S HN 0.632 nan 8.310 nan 0.000 0.523 216 N N 0.910 119.644 118.700 0.056 0.000 2.441 216 N HA 0.075 4.815 4.740 0.001 0.000 0.251 216 N C 1.671 177.207 175.510 0.043 0.000 1.242 216 N CA -0.001 53.082 53.050 0.054 0.000 0.898 216 N CB 0.200 38.710 38.487 0.039 0.000 1.100 216 N HN 0.895 nan 8.380 nan 0.000 0.443 217 I N -1.971 118.624 120.570 0.041 0.000 2.315 217 I HA -0.251 3.920 4.170 0.001 0.000 0.251 217 I C 0.711 176.814 176.117 -0.022 0.000 1.125 217 I CA 1.616 62.920 61.300 0.007 0.000 1.392 217 I CB -0.450 37.543 38.000 -0.012 0.000 1.065 217 I HN 0.432 nan 8.210 nan 0.000 0.424 218 D N 1.100 121.489 120.400 -0.018 0.000 2.358 218 D HA 0.066 4.707 4.640 0.001 0.000 0.224 218 D C 0.757 177.046 176.300 -0.019 0.000 1.123 218 D CA -0.173 53.809 54.000 -0.029 0.000 0.833 218 D CB -0.180 40.600 40.800 -0.033 0.000 0.946 218 D HN 0.286 nan 8.370 nan 0.000 0.505 219 S N 0.491 116.191 115.700 -0.000 0.000 2.558 219 S HA 0.283 4.753 4.470 0.001 0.000 0.288 219 S C 0.223 174.807 174.600 -0.026 0.000 1.318 219 S CA -0.234 57.961 58.200 -0.009 0.000 1.056 219 S CB 0.259 63.477 63.200 0.031 0.000 0.853 219 S HN 0.450 nan 8.310 nan 0.000 0.505 220 S N 4.234 119.898 115.700 -0.060 0.000 2.632 220 S HA 0.591 5.062 4.470 0.001 0.000 0.289 220 S C -0.425 174.107 174.600 -0.114 0.000 1.115 220 S CA -1.062 57.097 58.200 -0.068 0.000 0.889 220 S CB 0.598 63.766 63.200 -0.053 0.000 1.116 220 S HN 0.688 nan 8.310 nan 0.000 0.486 221 I N 2.441 122.940 120.570 -0.118 0.000 2.662 221 I HA 0.183 4.354 4.170 0.001 0.000 0.285 221 I C -2.111 173.936 176.117 -0.118 0.000 1.161 221 I CA -1.410 59.801 61.300 -0.148 0.000 1.415 221 I CB -0.036 37.889 38.000 -0.125 0.000 1.385 221 I HN 0.467 nan 8.210 nan 0.000 0.552 222 P HA 0.068 nan 4.420 nan 0.000 0.268 222 P C -0.640 176.620 177.300 -0.067 0.000 1.205 222 P CA -0.243 62.804 63.100 -0.088 0.000 0.771 222 P CB 0.425 32.074 31.700 -0.086 0.000 0.858 223 S N 1.780 117.451 115.700 -0.048 0.000 2.546 223 S HA 0.326 4.796 4.470 0.001 0.000 0.290 223 S C 1.440 176.020 174.600 -0.033 0.000 1.290 223 S CA 0.744 58.920 58.200 -0.039 0.000 1.069 223 S CB -0.463 62.719 63.200 -0.030 0.000 0.846 223 S HN 0.948 nan 8.310 nan 0.000 0.495 224 G N 2.194 110.974 108.800 -0.034 0.000 2.176 224 G HA2 -0.290 3.670 3.960 0.001 0.000 0.252 224 G HA3 -0.290 3.670 3.960 0.001 0.000 0.252 224 G C 0.413 175.297 174.900 -0.027 0.000 1.024 224 G CA 0.247 45.331 45.100 -0.028 0.000 0.755 224 G HN 1.154 nan 8.290 nan 0.000 0.507 225 S N -0.473 115.202 115.700 -0.041 0.000 2.573 225 S HA 0.451 4.922 4.470 0.001 0.000 0.244 225 S C 1.080 175.653 174.600 -0.045 0.000 0.984 225 S CA 0.671 58.847 58.200 -0.041 0.000 1.001 225 S CB 0.105 63.260 63.200 -0.075 0.000 0.788 225 S HN 1.274 nan 8.310 nan 0.000 0.456 226 T N -1.295 113.236 114.554 -0.039 0.000 2.698 226 T HA 0.622 4.972 4.350 0.001 0.000 0.295 226 T C 1.305 175.990 174.700 -0.026 0.000 1.007 226 T CA 0.007 62.084 62.100 -0.038 0.000 0.980 226 T CB -0.105 68.741 68.868 -0.036 0.000 1.036 226 T HN 1.214 nan 8.240 nan 0.000 0.526 227 G N 1.669 110.454 108.800 -0.025 0.000 2.574 227 G HA2 -0.391 3.570 3.960 0.001 0.000 0.286 227 G HA3 -0.391 3.570 3.960 0.001 0.000 0.286 227 G C 0.835 175.735 174.900 -0.001 0.000 1.212 227 G CA 0.912 45.998 45.100 -0.022 0.000 0.979 227 G HN 1.226 nan 8.290 nan 0.000 0.557 228 R N 0.553 121.057 120.500 0.007 0.000 2.249 228 R HA 0.101 4.442 4.340 0.001 0.000 0.230 228 R C 2.236 178.579 176.300 0.071 0.000 1.121 228 R CA 1.984 58.111 56.100 0.045 0.000 0.997 228 R CB -0.426 29.903 30.300 0.048 0.000 0.867 228 R HN 0.498 nan 8.270 nan 0.000 0.465 229 L N 1.255 122.516 121.223 0.062 0.000 2.591 229 L HA 0.194 4.534 4.340 0.001 0.000 0.228 229 L C 0.573 177.493 176.870 0.083 0.000 1.133 229 L CA -0.075 54.836 54.840 0.118 0.000 0.880 229 L CB -0.195 41.922 42.059 0.096 0.000 1.033 229 L HN 0.195 nan 8.230 nan 0.000 0.450 230 L N 0.588 121.823 121.223 0.021 0.000 4.137 230 L HA -0.324 4.016 4.340 0.001 0.000 0.421 230 L C 1.258 178.035 176.870 -0.155 0.000 1.162 230 L CA 0.476 55.288 54.840 -0.047 0.000 0.978 230 L CB -2.326 39.728 42.059 -0.008 0.000 1.957 230 L HN 0.583 nan 8.230 nan 0.000 0.978 231 G N -1.270 107.434 108.800 -0.161 0.000 2.155 231 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 231 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 231 G C 0.648 175.312 174.900 -0.393 0.000 0.983 231 G CA 0.624 45.587 45.100 -0.230 0.000 0.676 231 G HN 0.448 nan 8.290 nan 0.000 0.528 232 L N -2.312 118.615 121.223 -0.493 0.000 2.526 232 L HA 0.474 4.815 4.340 0.001 0.000 0.210 232 L C 0.729 177.041 176.870 -0.931 0.000 1.048 232 L CA 0.097 54.405 54.840 -0.887 0.000 0.852 232 L CB 0.152 41.410 42.059 -1.334 0.000 1.128 232 L HN 0.105 nan 8.230 nan 0.000 0.482 233 F N 0.465 120.335 119.950 -0.133 0.000 2.492 233 F HA 0.392 4.920 4.527 0.001 0.000 0.327 233 F C -1.568 174.187 175.800 -0.075 0.000 1.079 233 F CA -2.302 55.642 58.000 -0.092 0.000 0.967 233 F CB 0.440 39.399 39.000 -0.068 0.000 1.169 233 F HN -0.270 nan 8.300 nan 0.000 0.472 234 P HA 0.017 nan 4.420 nan 0.000 0.227 234 P C -0.760 176.569 177.300 0.048 0.000 1.161 234 P CA 0.966 64.094 63.100 0.046 0.000 0.788 234 P CB 0.273 31.988 31.700 0.026 0.000 0.822 235 D N -1.977 118.465 120.400 0.070 0.000 2.643 235 D HA 0.426 5.066 4.640 0.001 0.000 0.283 235 D C -0.669 175.641 176.300 0.015 0.000 1.242 235 D CA -1.031 52.988 54.000 0.032 0.000 0.863 235 D CB 0.031 40.838 40.800 0.012 0.000 1.382 235 D HN -0.159 nan 8.370 nan 0.000 0.444 236 A N 0.089 122.900 122.820 -0.014 0.000 2.640 236 A HA 0.295 4.615 4.320 0.001 0.000 0.282 236 A C -0.110 177.428 177.584 -0.076 0.000 1.357 236 A CA -0.424 51.584 52.037 -0.050 0.000 0.946 236 A CB -1.493 17.490 19.000 -0.029 0.000 1.065 236 A HN 0.453 nan 8.150 nan 0.000 0.541 237 N N 0.000 118.653 118.700 -0.079 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667