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 3d6u_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFEMIKRNT SEIISEEELR EVLKKDEKSA IIGFEPSGKI HLGHYLQIKK DATA SEQUENCE MIDLQNAGFD IIILLADLFA YLNQKGELDE IRKIGDYNKK VFEAMGLKAK DATA SEQUENCE YVYGSSFMLD KDYTLNVYRL ALKTTLKRAR RSMELIARED ENPKVAEVIY DATA SEQUENCE PIMQVNPLHY EGVDVAVGGM EQRKIHMLAR ELLPKKVVCI HNPVLTGLDG DATA SEQUENCE EGKMSSSKGN FIAVDDSPEE IRAKIKKAYC PAGVVEGNPI MEIAKYFLEY DATA SEQUENCE PLTIKRPEKF GGDLTVNSYE ELESLFKNKE LHPMDLKNAV AEELIKILEP DATA SEQUENCE IRKRLL 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.354 176.300 0.091 0.000 2.045 2 D CA 0.000 54.045 54.000 0.074 0.000 0.868 2 D CB 0.000 40.854 40.800 0.090 0.000 0.688 3 E N 1.149 121.415 120.200 0.110 0.000 2.051 3 E HA -0.000 4.347 4.350 -0.005 0.000 0.189 3 E C 1.542 178.215 176.600 0.120 0.000 0.979 3 E CA 0.450 56.912 56.400 0.104 0.000 0.803 3 E CB -0.046 29.719 29.700 0.110 0.000 0.761 3 E HN 0.491 nan 8.360 nan 0.000 0.451 4 F N 2.066 122.032 119.950 0.026 0.000 2.091 4 F HA -0.251 4.274 4.527 -0.004 0.000 0.299 4 F C 2.081 177.882 175.800 0.003 0.000 1.103 4 F CA 1.523 59.534 58.000 0.018 0.000 1.228 4 F CB 0.099 39.107 39.000 0.013 0.000 0.984 4 F HN -0.025 nan 8.300 nan 0.000 0.477 5 E N 0.449 120.725 120.200 0.126 0.000 2.150 5 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 5 E C 2.057 178.609 176.600 -0.081 0.000 0.985 5 E CA 1.680 58.092 56.400 0.020 0.000 0.814 5 E CB -0.555 29.221 29.700 0.126 0.000 0.752 5 E HN 0.720 nan 8.360 nan 0.000 0.466 6 M N -1.196 118.373 119.600 -0.052 0.000 2.288 6 M HA 0.050 4.527 4.480 -0.005 0.000 0.266 6 M C 1.940 178.168 176.300 -0.120 0.000 1.072 6 M CA 1.347 56.609 55.300 -0.063 0.000 1.132 6 M CB -0.333 32.254 32.600 -0.021 0.000 1.386 6 M HN -0.079 nan 8.290 nan 0.000 0.432 7 I N 0.541 121.010 120.570 -0.169 0.000 2.179 7 I HA -0.222 3.945 4.170 -0.005 0.000 0.242 7 I C 2.635 178.581 176.117 -0.285 0.000 1.088 7 I CA 1.530 62.694 61.300 -0.227 0.000 1.357 7 I CB -0.586 37.269 38.000 -0.243 0.000 1.051 7 I HN 0.436 nan 8.210 nan 0.000 0.409 8 K N 1.510 121.669 120.400 -0.403 0.000 2.209 8 K HA -0.161 4.156 4.320 -0.005 0.000 0.204 8 K C 1.207 177.690 176.600 -0.195 0.000 1.048 8 K CA 0.341 56.408 56.287 -0.367 0.000 0.940 8 K CB -0.049 32.133 32.500 -0.529 0.000 0.729 8 K HN 0.096 nan 8.250 nan 0.000 0.451 9 R N 1.510 121.920 120.500 -0.151 0.000 2.486 9 R HA -0.126 4.212 4.340 -0.005 0.000 0.303 9 R C -0.527 175.726 176.300 -0.078 0.000 0.958 9 R CA 0.746 56.791 56.100 -0.091 0.000 1.077 9 R CB -0.040 30.217 30.300 -0.071 0.000 0.921 9 R HN 0.301 nan 8.270 nan 0.000 0.406 10 N N 1.084 119.764 118.700 -0.033 0.000 2.782 10 N HA -0.172 4.566 4.740 -0.005 0.000 0.251 10 N C -0.763 174.738 175.510 -0.016 0.000 1.101 10 N CA 1.739 54.821 53.050 0.052 0.000 0.764 10 N CB -1.466 37.088 38.487 0.111 0.000 1.122 10 N HN 0.873 nan 8.380 nan 0.000 0.561 11 T N -4.438 110.079 114.554 -0.061 0.000 2.927 11 T HA 0.603 4.950 4.350 -0.005 0.000 0.281 11 T C 1.309 175.989 174.700 -0.033 0.000 0.998 11 T CA -0.133 61.920 62.100 -0.078 0.000 1.019 11 T CB 1.895 70.694 68.868 -0.115 0.000 1.061 11 T HN -0.036 nan 8.240 nan 0.000 0.518 12 S N 0.770 116.459 115.700 -0.018 0.000 2.421 12 S HA 0.161 4.628 4.470 -0.005 0.000 0.224 12 S C 0.560 175.173 174.600 0.022 0.000 1.035 12 S CA 0.300 58.507 58.200 0.012 0.000 0.953 12 S CB -0.338 62.875 63.200 0.021 0.000 0.810 12 S HN 0.935 nan 8.310 nan 0.000 0.497 13 E N -0.426 119.785 120.200 0.020 0.000 2.416 13 E HA 0.558 4.905 4.350 -0.005 0.000 0.280 13 E C -1.829 174.730 176.600 -0.067 0.000 1.055 13 E CA -0.863 55.539 56.400 0.005 0.000 0.825 13 E CB 0.873 30.607 29.700 0.057 0.000 1.312 13 E HN 0.072 nan 8.360 nan 0.000 0.452 14 I N 1.571 122.102 120.570 -0.066 0.000 2.534 14 I HA 0.368 4.535 4.170 -0.005 0.000 0.288 14 I C -1.031 175.044 176.117 -0.070 0.000 1.077 14 I CA -0.947 60.288 61.300 -0.109 0.000 1.051 14 I CB 1.798 39.752 38.000 -0.078 0.000 1.234 14 I HN 0.476 nan 8.210 nan 0.000 0.425 15 I N 5.737 126.234 120.570 -0.122 0.000 2.428 15 I HA 0.274 4.441 4.170 -0.005 0.000 0.279 15 I C 0.161 176.234 176.117 -0.074 0.000 1.040 15 I CA -0.015 61.239 61.300 -0.077 0.000 1.171 15 I CB 1.194 39.144 38.000 -0.083 0.000 1.312 15 I HN 0.559 nan 8.210 nan 0.000 0.470 16 S N 2.421 118.103 115.700 -0.030 0.000 2.638 16 S HA 0.485 4.952 4.470 -0.005 0.000 0.302 16 S C 0.631 175.261 174.600 0.050 0.000 1.096 16 S CA -0.767 57.436 58.200 0.004 0.000 0.953 16 S CB 2.025 65.227 63.200 0.004 0.000 1.107 16 S HN 0.556 nan 8.310 nan 0.000 0.503 17 E N 0.814 121.072 120.200 0.097 0.000 2.110 17 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 17 E C 1.824 178.484 176.600 0.101 0.000 0.988 17 E CA 1.461 57.993 56.400 0.219 0.000 0.804 17 E CB -0.051 29.807 29.700 0.264 0.000 0.745 17 E HN 0.787 nan 8.360 nan 0.000 0.458 18 E N 1.274 121.486 120.200 0.020 0.000 2.058 18 E HA -0.245 4.102 4.350 -0.005 0.000 0.194 18 E C 1.742 178.347 176.600 0.008 0.000 0.997 18 E CA 1.230 57.620 56.400 -0.017 0.000 0.801 18 E CB -0.491 29.195 29.700 -0.024 0.000 0.746 18 E HN 0.403 nan 8.360 nan 0.000 0.450 19 E N 0.698 120.911 120.200 0.021 0.000 2.153 19 E HA -0.135 4.213 4.350 -0.005 0.000 0.194 19 E C 2.147 178.779 176.600 0.054 0.000 0.988 19 E CA 0.726 57.139 56.400 0.022 0.000 0.811 19 E CB -0.172 29.532 29.700 0.007 0.000 0.746 19 E HN 0.075 nan 8.360 nan 0.000 0.466 20 L N 1.186 122.466 121.223 0.095 0.000 2.141 20 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 20 L C 2.063 179.037 176.870 0.174 0.000 1.094 20 L CA 1.593 56.527 54.840 0.158 0.000 0.763 20 L CB -0.101 42.088 42.059 0.217 0.000 0.908 20 L HN -0.094 nan 8.230 nan 0.000 0.437 21 R N -0.598 119.970 120.500 0.114 0.000 2.075 21 R HA -0.118 4.219 4.340 -0.005 0.000 0.232 21 R C 2.167 178.485 176.300 0.030 0.000 1.126 21 R CA 1.487 57.616 56.100 0.049 0.000 0.963 21 R CB -0.300 29.952 30.300 -0.081 0.000 0.858 21 R HN 0.475 nan 8.270 nan 0.000 0.435 22 E N 0.184 120.394 120.200 0.017 0.000 2.049 22 E HA -0.227 4.120 4.350 -0.005 0.000 0.198 22 E C 2.069 178.674 176.600 0.008 0.000 1.007 22 E CA 1.833 58.236 56.400 0.005 0.000 0.809 22 E CB -0.156 29.545 29.700 0.002 0.000 0.749 22 E HN 0.103 nan 8.360 nan 0.000 0.450 23 V N 1.746 121.680 119.914 0.034 0.000 2.278 23 V HA -0.287 3.830 4.120 -0.005 0.000 0.251 23 V C 2.409 178.485 176.094 -0.031 0.000 1.062 23 V CA 1.683 63.999 62.300 0.026 0.000 1.038 23 V CB -0.504 31.393 31.823 0.123 0.000 0.646 23 V HN 0.300 nan 8.190 nan 0.000 0.447 24 L N -0.714 120.527 121.223 0.031 0.000 2.275 24 L HA -0.165 4.172 4.340 -0.005 0.000 0.215 24 L C 2.460 179.302 176.870 -0.047 0.000 1.119 24 L CA 1.347 56.183 54.840 -0.006 0.000 0.790 24 L CB -0.587 41.534 42.059 0.103 0.000 0.919 24 L HN 0.367 nan 8.230 nan 0.000 0.443 25 K N 0.128 120.508 120.400 -0.034 0.000 2.155 25 K HA -0.037 4.281 4.320 -0.005 0.000 0.203 25 K C 0.606 177.170 176.600 -0.060 0.000 1.052 25 K CA 0.539 56.803 56.287 -0.038 0.000 0.948 25 K CB 0.027 32.511 32.500 -0.027 0.000 0.728 25 K HN 0.259 nan 8.250 nan 0.000 0.448 26 K N 1.471 121.823 120.400 -0.080 0.000 2.414 26 K HA -0.044 4.274 4.320 -0.005 0.000 0.272 26 K C 0.167 176.698 176.600 -0.115 0.000 0.993 26 K CA -0.041 56.191 56.287 -0.091 0.000 0.964 26 K CB 0.590 33.028 32.500 -0.103 0.000 0.925 26 K HN -0.025 nan 8.250 nan 0.000 0.487 27 D N 1.425 121.771 120.400 -0.090 0.000 2.123 27 D HA -0.062 4.575 4.640 -0.005 0.000 0.200 27 D C -0.091 176.141 176.300 -0.112 0.000 0.976 27 D CA 1.414 55.362 54.000 -0.086 0.000 0.831 27 D CB 0.315 41.080 40.800 -0.059 0.000 0.974 27 D HN 0.432 nan 8.370 nan 0.000 0.469 28 E N 0.160 120.292 120.200 -0.113 0.000 2.199 28 E HA 0.454 4.801 4.350 -0.005 0.000 0.265 28 E C -0.860 175.647 176.600 -0.155 0.000 0.882 28 E CA -0.648 55.681 56.400 -0.118 0.000 0.759 28 E CB 1.796 31.453 29.700 -0.072 0.000 1.148 28 E HN -0.079 nan 8.360 nan 0.000 0.412 29 K N 0.411 120.683 120.400 -0.213 0.000 2.546 29 K HA 0.469 4.786 4.320 -0.005 0.000 0.264 29 K C -1.192 175.363 176.600 -0.076 0.000 0.937 29 K CA -0.915 55.232 56.287 -0.234 0.000 0.833 29 K CB 1.807 33.939 32.500 -0.615 0.000 1.378 29 K HN 0.423 nan 8.250 nan 0.000 0.432 30 S N -0.203 115.569 115.700 0.121 0.000 2.570 30 S HA 0.912 5.379 4.470 -0.005 0.000 0.286 30 S C -1.092 173.679 174.600 0.283 0.000 1.099 30 S CA -1.002 57.321 58.200 0.206 0.000 0.913 30 S CB 1.998 65.241 63.200 0.071 0.000 1.085 30 S HN 0.850 nan 8.310 nan 0.000 0.480 31 A N 1.672 124.589 122.820 0.161 0.000 2.374 31 A HA 0.810 5.127 4.320 -0.005 0.000 0.305 31 A C -0.959 176.589 177.584 -0.060 0.000 1.053 31 A CA -0.723 51.303 52.037 -0.018 0.000 0.726 31 A CB 0.875 19.720 19.000 -0.260 0.000 1.229 31 A HN 1.008 nan 8.150 nan 0.000 0.431 32 I N 2.192 122.721 120.570 -0.068 0.000 2.648 32 I HA 0.782 4.949 4.170 -0.005 0.000 0.304 32 I C -0.989 175.041 176.117 -0.144 0.000 1.009 32 I CA -1.315 59.927 61.300 -0.098 0.000 1.114 32 I CB 1.497 39.452 38.000 -0.075 0.000 1.293 32 I HN 0.726 nan 8.210 nan 0.000 0.449 33 I N 4.672 125.123 120.570 -0.199 0.000 2.722 33 I HA 0.670 4.837 4.170 -0.005 0.000 0.295 33 I C -0.739 175.159 176.117 -0.365 0.000 1.161 33 I CA -0.392 60.726 61.300 -0.304 0.000 1.032 33 I CB 1.969 39.734 38.000 -0.392 0.000 1.244 33 I HN 0.632 nan 8.210 nan 0.000 0.421 34 G N 5.439 113.966 108.800 -0.454 0.000 2.420 34 G HA2 0.697 4.654 3.960 -0.005 0.000 0.331 34 G HA3 0.697 4.654 3.960 -0.005 0.000 0.331 34 G C -1.779 172.774 174.900 -0.579 0.000 1.168 34 G CA -0.388 44.458 45.100 -0.423 0.000 0.936 34 G HN 0.416 nan 8.290 nan 0.000 0.479 35 F N 0.141 120.072 119.950 -0.030 0.000 2.536 35 F HA 0.298 4.823 4.527 -0.003 0.000 0.322 35 F C 0.426 176.281 175.800 0.092 0.000 1.144 35 F CA -0.796 57.246 58.000 0.070 0.000 0.924 35 F CB 2.391 41.511 39.000 0.200 0.000 1.181 35 F HN 0.395 nan 8.300 nan 0.000 0.438 36 E N 4.398 124.778 120.200 0.301 0.000 2.417 36 E HA 0.079 4.426 4.350 -0.005 0.000 0.261 36 E C -2.288 174.474 176.600 0.270 0.000 1.000 36 E CA -1.576 54.991 56.400 0.279 0.000 0.919 36 E CB 0.152 30.022 29.700 0.282 0.000 0.955 36 E HN 0.199 nan 8.360 nan 0.000 0.455 37 P HA -0.094 nan 4.420 nan 0.000 0.264 37 P C -0.851 176.508 177.300 0.098 0.000 1.183 37 P CA 0.537 63.716 63.100 0.131 0.000 0.763 37 P CB 0.670 32.454 31.700 0.140 0.000 0.807 38 S N 1.764 117.465 115.700 0.000 0.000 2.521 38 S HA 0.521 4.988 4.470 -0.005 0.000 0.295 38 S C 1.561 176.148 174.600 -0.022 0.000 1.098 38 S CA -0.236 57.953 58.200 -0.018 0.000 0.999 38 S CB 0.909 64.042 63.200 -0.110 0.000 1.034 38 S HN 0.514 nan 8.310 nan 0.000 0.483 39 G N 3.781 112.591 108.800 0.017 0.000 2.440 39 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.218 39 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.218 39 G C 0.230 175.149 174.900 0.031 0.000 1.154 39 G CA 0.985 46.097 45.100 0.019 0.000 0.767 39 G HN 0.522 nan 8.290 nan 0.000 0.552 40 K N 0.182 120.564 120.400 -0.030 0.000 2.345 40 K HA 0.427 4.744 4.320 -0.005 0.000 0.255 40 K C -0.887 175.536 176.600 -0.294 0.000 0.934 40 K CA -0.797 55.449 56.287 -0.069 0.000 0.801 40 K CB 2.340 34.789 32.500 -0.084 0.000 1.137 40 K HN -0.083 nan 8.250 nan 0.000 0.424 41 I N 4.786 125.170 120.570 -0.311 0.000 2.325 41 I HA 0.148 4.316 4.170 -0.005 0.000 0.291 41 I C 0.539 176.530 176.117 -0.211 0.000 1.019 41 I CA -0.354 60.617 61.300 -0.548 0.000 1.302 41 I CB 0.208 37.867 38.000 -0.568 0.000 1.401 41 I HN 0.648 nan 8.210 nan 0.000 0.485 42 H N 4.745 123.877 119.070 0.103 0.000 2.771 42 H HA 0.541 5.095 4.556 -0.004 0.000 0.344 42 H C 0.664 176.096 175.328 0.173 0.000 1.260 42 H CA -1.024 55.078 56.048 0.090 0.000 1.276 42 H CB 0.625 30.346 29.762 -0.069 0.000 1.881 42 H HN 0.329 nan 8.280 nan 0.000 0.615 43 L N -0.136 121.284 121.223 0.329 0.000 2.187 43 L HA -0.081 4.256 4.340 -0.005 0.000 0.213 43 L C 2.427 179.564 176.870 0.444 0.000 1.100 43 L CA 1.442 56.406 54.840 0.207 0.000 0.765 43 L CB -0.819 41.164 42.059 -0.127 0.000 0.904 43 L HN 0.972 nan 8.230 nan 0.000 0.437 44 G N -0.633 108.482 108.800 0.525 0.000 2.418 44 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.217 44 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.217 44 G C 1.149 176.129 174.900 0.133 0.000 1.158 44 G CA 0.863 46.159 45.100 0.328 0.000 0.771 44 G HN 0.410 nan 8.290 nan 0.000 0.545 45 H N -1.556 117.568 119.070 0.090 0.000 2.290 45 H HA -0.087 4.468 4.556 -0.003 0.000 0.298 45 H C 2.146 177.576 175.328 0.170 0.000 1.087 45 H CA 1.782 57.838 56.048 0.013 0.000 1.291 45 H CB -0.416 29.205 29.762 -0.235 0.000 1.369 45 H HN 0.449 nan 8.280 nan 0.000 0.492 46 Y N 0.659 121.083 120.300 0.208 0.000 2.165 46 Y HA -0.284 4.265 4.550 -0.003 0.000 0.286 46 Y C 2.500 178.570 175.900 0.283 0.000 1.155 46 Y CA 0.734 58.971 58.100 0.229 0.000 1.164 46 Y CB -0.154 38.438 38.460 0.221 0.000 0.978 46 Y HN 0.189 nan 8.280 nan 0.000 0.513 47 L N 0.330 121.752 121.223 0.331 0.000 2.081 47 L HA -0.331 4.006 4.340 -0.005 0.000 0.212 47 L C 2.192 179.009 176.870 -0.088 0.000 1.080 47 L CA 1.803 56.622 54.840 -0.035 0.000 0.754 47 L CB -0.303 41.681 42.059 -0.125 0.000 0.893 47 L HN 0.404 nan 8.230 nan 0.000 0.433 48 Q N -0.855 118.965 119.800 0.033 0.000 2.204 48 Q HA -0.076 4.261 4.340 -0.005 0.000 0.198 48 Q C 2.216 178.225 176.000 0.015 0.000 0.946 48 Q CA 0.815 56.628 55.803 0.016 0.000 0.859 48 Q CB 0.188 28.993 28.738 0.113 0.000 0.946 48 Q HN 0.513 nan 8.270 nan 0.000 0.474 49 I N 1.499 122.108 120.570 0.065 0.000 2.286 49 I HA -0.239 3.928 4.170 -0.005 0.000 0.248 49 I C 2.002 178.114 176.117 -0.008 0.000 1.115 49 I CA 1.408 62.716 61.300 0.014 0.000 1.392 49 I CB -0.749 37.284 38.000 0.055 0.000 1.065 49 I HN 0.165 nan 8.210 nan 0.000 0.418 50 K N 0.817 121.177 120.400 -0.066 0.000 2.074 50 K HA -0.253 4.064 4.320 -0.005 0.000 0.209 50 K C 2.132 178.658 176.600 -0.123 0.000 1.048 50 K CA 1.605 57.806 56.287 -0.143 0.000 0.926 50 K CB -0.167 32.151 32.500 -0.303 0.000 0.713 50 K HN 0.014 nan 8.250 nan 0.000 0.444 51 K N 0.785 121.105 120.400 -0.135 0.000 2.057 51 K HA -0.071 4.247 4.320 -0.005 0.000 0.207 51 K C 1.917 178.430 176.600 -0.144 0.000 1.049 51 K CA 1.433 57.633 56.287 -0.146 0.000 0.931 51 K CB -0.042 32.362 32.500 -0.161 0.000 0.714 51 K HN -0.016 nan 8.250 nan 0.000 0.440 52 M N 0.314 119.839 119.600 -0.125 0.000 2.117 52 M HA -0.083 4.395 4.480 -0.005 0.000 0.262 52 M C 2.205 178.452 176.300 -0.088 0.000 1.065 52 M CA 1.443 56.666 55.300 -0.128 0.000 1.114 52 M CB -0.859 31.674 32.600 -0.113 0.000 1.361 52 M HN 0.135 nan 8.290 nan 0.000 0.408 53 I N 0.418 120.956 120.570 -0.053 0.000 2.226 53 I HA -0.310 3.858 4.170 -0.005 0.000 0.245 53 I C 1.937 178.038 176.117 -0.027 0.000 1.100 53 I CA 1.158 62.447 61.300 -0.018 0.000 1.374 53 I CB -0.705 37.301 38.000 0.011 0.000 1.057 53 I HN 0.238 nan 8.210 nan 0.000 0.413 54 D N 1.172 121.538 120.400 -0.056 0.000 2.133 54 D HA -0.210 4.427 4.640 -0.005 0.000 0.192 54 D C 2.281 178.554 176.300 -0.045 0.000 1.001 54 D CA 1.446 55.412 54.000 -0.057 0.000 0.844 54 D CB -0.456 40.287 40.800 -0.095 0.000 0.944 54 D HN 0.318 nan 8.370 nan 0.000 0.447 55 L N 0.413 121.573 121.223 -0.106 0.000 2.056 55 L HA -0.180 4.158 4.340 -0.005 0.000 0.207 55 L C 2.693 179.624 176.870 0.103 0.000 1.078 55 L CA 1.079 55.837 54.840 -0.135 0.000 0.749 55 L CB -0.447 41.350 42.059 -0.438 0.000 0.901 55 L HN 0.071 nan 8.230 nan 0.000 0.433 56 Q N 0.395 120.224 119.800 0.049 0.000 2.061 56 Q HA -0.242 4.096 4.340 -0.005 0.000 0.204 56 Q C 1.779 177.830 176.000 0.084 0.000 0.984 56 Q CA 1.822 57.673 55.803 0.081 0.000 0.846 56 Q CB -0.079 28.681 28.738 0.036 0.000 0.902 56 Q HN 0.511 nan 8.270 nan 0.000 0.421 57 N N 0.415 119.150 118.700 0.059 0.000 2.364 57 N HA -0.108 4.629 4.740 -0.005 0.000 0.183 57 N C 0.896 176.449 175.510 0.071 0.000 1.022 57 N CA 1.184 54.265 53.050 0.053 0.000 0.883 57 N CB -0.134 38.373 38.487 0.034 0.000 0.965 57 N HN 0.334 nan 8.380 nan 0.000 0.438 58 A N -0.491 122.402 122.820 0.122 0.000 2.415 58 A HA 0.519 4.836 4.320 -0.005 0.000 0.248 58 A C 1.356 179.021 177.584 0.136 0.000 1.299 58 A CA 0.384 52.512 52.037 0.153 0.000 0.899 58 A CB -0.243 18.891 19.000 0.222 0.000 0.997 58 A HN 0.252 nan 8.150 nan 0.000 0.506 59 G N -1.601 107.258 108.800 0.100 0.000 2.157 59 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.239 59 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.239 59 G C -0.069 174.812 174.900 -0.031 0.000 0.982 59 G CA -0.006 45.098 45.100 0.007 0.000 0.650 59 G HN 0.310 nan 8.290 nan 0.000 0.527 60 F N 2.040 121.977 119.950 -0.022 0.000 2.399 60 F HA 0.400 4.924 4.527 -0.005 0.000 0.342 60 F C 0.837 176.618 175.800 -0.032 0.000 1.106 60 F CA -0.473 57.510 58.000 -0.029 0.000 1.196 60 F CB 0.755 39.732 39.000 -0.038 0.000 1.163 60 F HN -0.020 nan 8.300 nan 0.000 0.547 61 D N 3.912 124.382 120.400 0.116 0.000 2.350 61 D HA 0.207 4.844 4.640 -0.005 0.000 0.249 61 D C -0.142 176.200 176.300 0.070 0.000 1.119 61 D CA 0.159 54.198 54.000 0.064 0.000 0.886 61 D CB 1.425 42.238 40.800 0.022 0.000 1.195 61 D HN 0.070 nan 8.370 nan 0.000 0.437 62 I N 3.126 123.700 120.570 0.007 0.000 2.354 62 I HA 0.378 4.545 4.170 -0.005 0.000 0.292 62 I C 0.398 176.443 176.117 -0.120 0.000 0.989 62 I CA -0.576 60.691 61.300 -0.055 0.000 1.188 62 I CB 1.121 39.070 38.000 -0.085 0.000 1.342 62 I HN 0.161 nan 8.210 nan 0.000 0.457 63 I N 6.225 126.716 120.570 -0.133 0.000 2.465 63 I HA 0.423 4.590 4.170 -0.005 0.000 0.291 63 I C -0.509 175.487 176.117 -0.201 0.000 1.014 63 I CA -0.663 60.539 61.300 -0.163 0.000 1.093 63 I CB 2.404 40.342 38.000 -0.102 0.000 1.267 63 I HN 0.214 nan 8.210 nan 0.000 0.431 64 I N 6.741 127.147 120.570 -0.274 0.000 2.355 64 I HA 0.266 4.433 4.170 -0.005 0.000 0.288 64 I C -0.391 175.691 176.117 -0.058 0.000 0.999 64 I CA -0.672 60.513 61.300 -0.193 0.000 1.163 64 I CB 1.501 39.318 38.000 -0.305 0.000 1.316 64 I HN 0.380 nan 8.210 nan 0.000 0.454 65 L N 7.777 128.985 121.223 -0.024 0.000 2.283 65 L HA 0.332 4.669 4.340 -0.005 0.000 0.287 65 L C -0.185 176.731 176.870 0.078 0.000 1.073 65 L CA 0.021 54.880 54.840 0.032 0.000 0.822 65 L CB 0.370 42.425 42.059 -0.006 0.000 1.186 65 L HN 0.400 nan 8.230 nan 0.000 0.436 66 L N 6.751 128.005 121.223 0.051 0.000 2.462 66 L HA 0.242 4.580 4.340 -0.005 0.000 0.283 66 L C 0.906 177.846 176.870 0.115 0.000 1.166 66 L CA -0.221 54.640 54.840 0.035 0.000 0.964 66 L CB 0.215 42.043 42.059 -0.385 0.000 1.294 66 L HN 0.842 nan 8.230 nan 0.000 0.449 67 A N 2.017 124.932 122.820 0.157 0.000 3.063 67 A HA 0.056 4.373 4.320 -0.005 0.000 0.263 67 A C 1.348 179.105 177.584 0.287 0.000 1.736 67 A CA -0.427 51.735 52.037 0.208 0.000 1.408 67 A CB -0.491 18.518 19.000 0.015 0.000 1.108 67 A HN 0.784 nan 8.150 nan 0.000 0.621 68 D N 0.675 121.216 120.400 0.235 0.000 2.144 68 D HA -0.219 4.418 4.640 -0.005 0.000 0.200 68 D C 1.480 177.878 176.300 0.164 0.000 0.978 68 D CA 0.866 54.990 54.000 0.208 0.000 0.833 68 D CB -0.341 40.590 40.800 0.219 0.000 0.961 68 D HN 0.470 nan 8.370 nan 0.000 0.470 69 L N -1.056 120.208 121.223 0.069 0.000 2.109 69 L HA -0.048 4.289 4.340 -0.005 0.000 0.207 69 L C 2.349 179.225 176.870 0.011 0.000 1.086 69 L CA 0.653 55.479 54.840 -0.024 0.000 0.760 69 L CB -0.225 41.688 42.059 -0.243 0.000 0.910 69 L HN -0.118 nan 8.230 nan 0.000 0.437 70 F N 0.115 120.047 119.950 -0.029 0.000 2.043 70 F HA -0.309 4.214 4.527 -0.006 0.000 0.297 70 F C 2.692 178.604 175.800 0.186 0.000 1.121 70 F CA 1.609 59.530 58.000 -0.132 0.000 1.199 70 F CB -0.968 37.802 39.000 -0.384 0.000 0.968 70 F HN 0.104 nan 8.300 nan 0.000 0.478 71 A N -0.963 122.086 122.820 0.381 0.000 1.908 71 A HA -0.288 4.030 4.320 -0.005 0.000 0.218 71 A C 2.079 179.827 177.584 0.274 0.000 1.181 71 A CA 1.807 54.036 52.037 0.321 0.000 0.627 71 A CB -1.563 17.593 19.000 0.260 0.000 0.818 71 A HN 0.576 nan 8.150 nan 0.000 0.445 72 Y N 0.301 120.677 120.300 0.127 0.000 2.097 72 Y HA -0.187 4.360 4.550 -0.005 0.000 0.282 72 Y C 2.003 177.960 175.900 0.095 0.000 1.152 72 Y CA 2.021 60.169 58.100 0.080 0.000 1.136 72 Y CB -0.249 38.231 38.460 0.033 0.000 0.975 72 Y HN 0.214 nan 8.280 nan 0.000 0.498 73 L N 0.349 121.666 121.223 0.156 0.000 2.191 73 L HA -0.237 4.100 4.340 -0.005 0.000 0.212 73 L C 1.597 178.537 176.870 0.117 0.000 1.103 73 L CA 1.476 56.370 54.840 0.090 0.000 0.769 73 L CB -0.485 41.694 42.059 0.200 0.000 0.908 73 L HN 0.345 nan 8.230 nan 0.000 0.438 74 N N 0.369 119.197 118.700 0.213 0.000 2.346 74 N HA -0.008 4.729 4.740 -0.005 0.000 0.225 74 N C -0.322 175.222 175.510 0.055 0.000 1.144 74 N CA -0.119 53.009 53.050 0.131 0.000 0.837 74 N CB 0.211 38.817 38.487 0.198 0.000 1.069 74 N HN 0.275 nan 8.380 nan 0.000 0.487 75 Q N -0.507 119.290 119.800 -0.005 0.000 2.475 75 Q HA -0.187 4.150 4.340 -0.005 0.000 0.280 75 Q C 0.072 176.082 176.000 0.017 0.000 1.234 75 Q CA 0.441 56.224 55.803 -0.034 0.000 0.873 75 Q CB -0.700 28.019 28.738 -0.033 0.000 1.256 75 Q HN 0.288 nan 8.270 nan 0.000 0.475 76 K N -0.215 120.221 120.400 0.060 0.000 2.444 76 K HA 0.201 4.519 4.320 -0.005 0.000 0.193 76 K C 1.141 177.790 176.600 0.082 0.000 1.024 76 K CA 1.138 57.477 56.287 0.086 0.000 1.077 76 K CB 0.858 33.435 32.500 0.130 0.000 0.833 76 K HN 0.557 nan 8.250 nan 0.000 0.517 77 G N 0.823 109.663 108.800 0.067 0.000 2.295 77 G HA2 -0.146 3.812 3.960 -0.005 0.000 0.195 77 G HA3 -0.146 3.812 3.960 -0.005 0.000 0.195 77 G C -1.417 173.582 174.900 0.165 0.000 1.269 77 G CA -0.801 44.347 45.100 0.079 0.000 1.170 77 G HN 0.011 nan 8.290 nan 0.000 0.511 78 E N 0.128 120.429 120.200 0.168 0.000 2.283 78 E HA 0.494 4.841 4.350 -0.005 0.000 0.271 78 E C 1.377 178.077 176.600 0.166 0.000 1.031 78 E CA -0.717 55.812 56.400 0.215 0.000 0.868 78 E CB 1.805 31.576 29.700 0.118 0.000 1.094 78 E HN 0.414 nan 8.360 nan 0.000 0.401 79 L N 1.519 122.795 121.223 0.089 0.000 2.072 79 L HA -0.191 4.146 4.340 -0.005 0.000 0.205 79 L C 1.583 178.441 176.870 -0.020 0.000 1.079 79 L CA 1.543 56.370 54.840 -0.020 0.000 0.752 79 L CB -0.077 41.822 42.059 -0.268 0.000 0.906 79 L HN 0.519 nan 8.230 nan 0.000 0.436 80 D N -1.099 119.281 120.400 -0.034 0.000 2.224 80 D HA -0.265 4.373 4.640 -0.005 0.000 0.205 80 D C 1.844 178.137 176.300 -0.013 0.000 0.965 80 D CA 0.834 54.808 54.000 -0.042 0.000 0.852 80 D CB -0.358 40.408 40.800 -0.056 0.000 0.947 80 D HN 0.374 nan 8.370 nan 0.000 0.494 81 E N 0.800 121.009 120.200 0.015 0.000 2.072 81 E HA -0.135 4.212 4.350 -0.005 0.000 0.191 81 E C 2.192 178.824 176.600 0.052 0.000 0.985 81 E CA 0.625 57.042 56.400 0.028 0.000 0.801 81 E CB -0.112 29.610 29.700 0.037 0.000 0.750 81 E HN 0.367 nan 8.360 nan 0.000 0.452 82 I N 0.778 121.395 120.570 0.079 0.000 2.226 82 I HA -0.270 3.898 4.170 -0.005 0.000 0.245 82 I C 2.669 178.863 176.117 0.127 0.000 1.100 82 I CA 1.193 62.560 61.300 0.112 0.000 1.374 82 I CB -0.301 37.788 38.000 0.148 0.000 1.057 82 I HN 0.045 nan 8.210 nan 0.000 0.413 83 R N 1.317 121.872 120.500 0.093 0.000 2.148 83 R HA -0.150 4.187 4.340 -0.005 0.000 0.227 83 R C 2.231 178.592 176.300 0.102 0.000 1.103 83 R CA 1.215 57.375 56.100 0.101 0.000 0.983 83 R CB -0.264 29.962 30.300 -0.123 0.000 0.874 83 R HN 0.541 nan 8.270 nan 0.000 0.451 84 K N 0.672 121.103 120.400 0.052 0.000 2.076 84 K HA -0.013 4.304 4.320 -0.005 0.000 0.204 84 K C 1.966 178.618 176.600 0.086 0.000 1.051 84 K CA 1.008 57.323 56.287 0.048 0.000 0.949 84 K CB -0.272 32.232 32.500 0.007 0.000 0.726 84 K HN 0.077 nan 8.250 nan 0.000 0.443 85 I N 2.477 123.099 120.570 0.087 0.000 2.151 85 I HA -0.233 3.934 4.170 -0.005 0.000 0.243 85 I C 2.693 178.880 176.117 0.117 0.000 1.080 85 I CA 1.652 63.018 61.300 0.110 0.000 1.339 85 I CB -1.046 37.006 38.000 0.087 0.000 1.039 85 I HN 0.437 nan 8.210 nan 0.000 0.409 86 G N 0.151 109.044 108.800 0.155 0.000 2.442 86 G HA2 -0.294 3.664 3.960 -0.005 0.000 0.219 86 G HA3 -0.294 3.664 3.960 -0.005 0.000 0.219 86 G C 1.440 176.386 174.900 0.077 0.000 1.141 86 G CA 1.053 46.241 45.100 0.147 0.000 0.763 86 G HN 0.337 nan 8.290 nan 0.000 0.554 87 D N -0.775 119.730 120.400 0.176 0.000 2.123 87 D HA -0.109 4.528 4.640 -0.005 0.000 0.200 87 D C 1.982 178.265 176.300 -0.027 0.000 0.976 87 D CA 0.607 54.681 54.000 0.123 0.000 0.831 87 D CB -0.084 40.794 40.800 0.130 0.000 0.974 87 D HN 0.355 nan 8.370 nan 0.000 0.469 88 Y N 2.034 122.260 120.300 -0.124 0.000 2.181 88 Y HA -0.149 4.395 4.550 -0.009 0.000 0.288 88 Y C 1.890 177.587 175.900 -0.339 0.000 1.146 88 Y CA 1.887 59.871 58.100 -0.193 0.000 1.164 88 Y CB -0.647 37.720 38.460 -0.155 0.000 0.982 88 Y HN -0.006 nan 8.280 nan 0.000 0.515 89 N N 0.263 118.577 118.700 -0.642 0.000 2.069 89 N HA -0.259 4.478 4.740 -0.005 0.000 0.191 89 N C 1.967 176.706 175.510 -1.284 0.000 1.031 89 N CA 1.402 53.799 53.050 -1.088 0.000 0.852 89 N CB -0.301 37.712 38.487 -0.790 0.000 1.018 89 N HN 0.353 nan 8.380 nan 0.000 0.423 90 K N 1.815 121.784 120.400 -0.718 0.000 2.044 90 K HA -0.213 4.104 4.320 -0.005 0.000 0.210 90 K C 1.742 178.008 176.600 -0.558 0.000 1.049 90 K CA 1.526 57.435 56.287 -0.629 0.000 0.927 90 K CB 0.047 32.153 32.500 -0.657 0.000 0.713 90 K HN 0.067 nan 8.250 nan 0.000 0.443 91 K N 0.189 120.306 120.400 -0.472 0.000 2.009 91 K HA -0.140 4.177 4.320 -0.005 0.000 0.210 91 K C 2.036 178.413 176.600 -0.370 0.000 1.049 91 K CA 1.777 57.861 56.287 -0.340 0.000 0.929 91 K CB -0.255 32.099 32.500 -0.243 0.000 0.714 91 K HN -0.025 nan 8.250 nan 0.000 0.440 92 V N 1.032 120.579 119.914 -0.612 0.000 2.278 92 V HA -0.293 3.824 4.120 -0.005 0.000 0.251 92 V C 2.018 177.948 176.094 -0.275 0.000 1.062 92 V CA 1.952 63.916 62.300 -0.559 0.000 1.038 92 V CB -0.635 30.666 31.823 -0.870 0.000 0.646 92 V HN 0.276 nan 8.190 nan 0.000 0.447 93 F N -0.014 119.800 119.950 -0.227 0.000 2.206 93 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 93 F C 2.564 178.366 175.800 0.004 0.000 1.090 93 F CA 1.083 59.043 58.000 -0.066 0.000 1.323 93 F CB -0.244 38.807 39.000 0.085 0.000 1.028 93 F HN 0.195 nan 8.300 nan 0.000 0.492 94 E N 0.742 121.011 120.200 0.114 0.000 2.072 94 E HA -0.188 4.160 4.350 -0.005 0.000 0.191 94 E C 2.359 178.981 176.600 0.037 0.000 0.985 94 E CA 0.961 57.406 56.400 0.075 0.000 0.801 94 E CB -0.287 29.395 29.700 -0.030 0.000 0.750 94 E HN 0.364 nan 8.360 nan 0.000 0.452 95 A N 1.061 123.867 122.820 -0.023 0.000 2.070 95 A HA -0.131 4.187 4.320 -0.005 0.000 0.220 95 A C 2.019 179.596 177.584 -0.011 0.000 1.159 95 A CA 1.024 53.041 52.037 -0.034 0.000 0.656 95 A CB -0.492 18.457 19.000 -0.085 0.000 0.800 95 A HN 0.158 nan 8.150 nan 0.000 0.453 96 M N -1.218 118.399 119.600 0.029 0.000 2.659 96 M HA 0.138 4.615 4.480 -0.005 0.000 0.243 96 M C 1.384 177.769 176.300 0.143 0.000 1.111 96 M CA 0.859 56.216 55.300 0.094 0.000 1.070 96 M CB 0.001 32.713 32.600 0.187 0.000 1.525 96 M HN 0.595 nan 8.290 nan 0.000 0.517 97 G N 1.469 110.333 108.800 0.107 0.000 2.141 97 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.242 97 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.242 97 G C -0.227 174.738 174.900 0.108 0.000 0.982 97 G CA -0.334 44.827 45.100 0.101 0.000 0.662 97 G HN 0.385 nan 8.290 nan 0.000 0.527 98 L N 1.237 122.540 121.223 0.134 0.000 2.367 98 L HA 0.542 4.879 4.340 -0.005 0.000 0.275 98 L C 0.341 177.287 176.870 0.127 0.000 1.129 98 L CA -0.385 54.526 54.840 0.117 0.000 0.839 98 L CB 0.456 42.588 42.059 0.121 0.000 1.133 98 L HN 0.101 nan 8.230 nan 0.000 0.453 99 K N 6.040 126.488 120.400 0.080 0.000 2.292 99 K HA 0.715 5.032 4.320 -0.005 0.000 0.270 99 K C -0.823 175.796 176.600 0.031 0.000 1.062 99 K CA -0.284 56.049 56.287 0.077 0.000 0.916 99 K CB 1.169 33.703 32.500 0.057 0.000 1.166 99 K HN 0.709 nan 8.250 nan 0.000 0.458 100 A N 2.859 125.698 122.820 0.031 0.000 2.594 100 A HA 0.543 4.861 4.320 -0.005 0.000 0.291 100 A C -1.165 176.338 177.584 -0.134 0.000 1.105 100 A CA -0.963 50.981 52.037 -0.154 0.000 0.694 100 A CB 1.315 20.048 19.000 -0.445 0.000 1.291 100 A HN 0.389 nan 8.150 nan 0.000 0.410 101 K N 1.131 121.426 120.400 -0.175 0.000 2.227 101 K HA 0.423 4.741 4.320 -0.005 0.000 0.280 101 K C -1.643 174.823 176.600 -0.223 0.000 1.041 101 K CA 0.108 56.352 56.287 -0.072 0.000 0.905 101 K CB 0.778 33.263 32.500 -0.025 0.000 1.068 101 K HN 0.579 nan 8.250 nan 0.000 0.470 102 Y N 1.001 121.314 120.300 0.023 0.000 2.328 102 Y HA 0.246 4.796 4.550 0.001 0.000 0.337 102 Y C 0.530 176.426 175.900 -0.008 0.000 1.008 102 Y CA -1.004 57.092 58.100 -0.008 0.000 1.129 102 Y CB 1.426 39.867 38.460 -0.032 0.000 1.185 102 Y HN 0.267 nan 8.280 nan 0.000 0.476 103 V N 0.771 120.740 119.914 0.091 0.000 2.555 103 V HA 0.554 4.671 4.120 -0.005 0.000 0.302 103 V C -1.235 174.914 176.094 0.092 0.000 1.038 103 V CA -1.377 61.013 62.300 0.150 0.000 0.887 103 V CB 1.147 33.093 31.823 0.205 0.000 0.991 103 V HN 0.588 nan 8.190 nan 0.000 0.434 104 Y N 3.355 123.766 120.300 0.185 0.000 2.336 104 Y HA 0.568 5.113 4.550 -0.007 0.000 0.335 104 Y C 1.678 177.609 175.900 0.053 0.000 1.046 104 Y CA 0.860 59.030 58.100 0.116 0.000 1.198 104 Y CB 1.987 40.486 38.460 0.064 0.000 1.182 104 Y HN 0.878 nan 8.280 nan 0.000 0.502 105 G N 0.810 109.670 108.800 0.100 0.000 2.440 105 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.218 105 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.218 105 G C 1.692 176.262 174.900 -0.550 0.000 1.154 105 G CA 1.133 46.084 45.100 -0.248 0.000 0.767 105 G HN 0.682 nan 8.290 nan 0.000 0.552 106 S N 1.316 116.865 115.700 -0.251 0.000 2.440 106 S HA -0.186 4.281 4.470 -0.005 0.000 0.238 106 S C 2.381 176.848 174.600 -0.221 0.000 1.010 106 S CA 1.820 59.859 58.200 -0.269 0.000 0.972 106 S CB -0.566 62.533 63.200 -0.169 0.000 0.774 106 S HN 0.655 nan 8.310 nan 0.000 0.501 107 S N 1.595 117.232 115.700 -0.104 0.000 2.447 107 S HA -0.002 4.465 4.470 -0.005 0.000 0.233 107 S C 1.366 176.004 174.600 0.064 0.000 1.006 107 S CA 0.656 58.870 58.200 0.025 0.000 0.957 107 S CB -0.812 62.484 63.200 0.160 0.000 0.773 107 S HN 0.902 nan 8.310 nan 0.000 0.507 108 F N -2.004 117.882 119.950 -0.107 0.000 2.871 108 F HA 0.577 5.101 4.527 -0.006 0.000 0.344 108 F C 1.486 177.096 175.800 -0.316 0.000 1.078 108 F CA -0.757 57.153 58.000 -0.149 0.000 1.149 108 F CB -0.007 38.927 39.000 -0.109 0.000 1.087 108 F HN 0.002 nan 8.300 nan 0.000 0.557 109 M N 0.794 119.790 119.600 -1.007 0.000 2.595 109 M HA 0.225 4.702 4.480 -0.005 0.000 0.248 109 M C 0.764 176.662 176.300 -0.670 0.000 1.119 109 M CA 0.943 55.381 55.300 -1.436 0.000 1.079 109 M CB 0.125 31.901 32.600 -1.373 0.000 1.472 109 M HN 0.294 nan 8.290 nan 0.000 0.501 110 L N -0.563 120.456 121.223 -0.341 0.000 2.769 110 L HA 0.193 4.531 4.340 -0.005 0.000 0.240 110 L C -0.449 176.389 176.870 -0.054 0.000 1.163 110 L CA -0.441 54.310 54.840 -0.150 0.000 0.962 110 L CB -0.050 41.923 42.059 -0.143 0.000 1.258 110 L HN 0.017 nan 8.230 nan 0.000 0.513 111 D N 0.186 120.579 120.400 -0.010 0.000 2.329 111 D HA 0.048 4.685 4.640 -0.005 0.000 0.246 111 D C 0.968 177.312 176.300 0.073 0.000 1.111 111 D CA -0.103 53.927 54.000 0.050 0.000 0.941 111 D CB 1.679 42.537 40.800 0.097 0.000 1.169 111 D HN -0.119 nan 8.370 nan 0.000 0.441 112 K N 0.736 121.167 120.400 0.051 0.000 2.057 112 K HA -0.160 4.158 4.320 -0.005 0.000 0.206 112 K C 1.257 177.876 176.600 0.032 0.000 1.050 112 K CA 1.378 57.688 56.287 0.038 0.000 0.935 112 K CB 0.125 32.646 32.500 0.035 0.000 0.715 112 K HN 0.451 nan 8.250 nan 0.000 0.439 113 D N -0.316 120.111 120.400 0.045 0.000 2.144 113 D HA -0.245 4.393 4.640 -0.005 0.000 0.199 113 D C 1.973 178.278 176.300 0.008 0.000 0.984 113 D CA 1.192 55.207 54.000 0.025 0.000 0.834 113 D CB -0.825 39.994 40.800 0.031 0.000 0.955 113 D HN 0.376 nan 8.370 nan 0.000 0.465 114 Y N 1.451 121.725 120.300 -0.043 0.000 2.114 114 Y HA -0.252 4.296 4.550 -0.003 0.000 0.284 114 Y C 2.818 178.629 175.900 -0.148 0.000 1.143 114 Y CA 2.873 60.932 58.100 -0.068 0.000 1.135 114 Y CB -0.666 37.768 38.460 -0.044 0.000 0.980 114 Y HN 0.122 nan 8.280 nan 0.000 0.499 115 T N -0.355 114.192 114.554 -0.011 0.000 2.788 115 T HA -0.195 4.152 4.350 -0.005 0.000 0.268 115 T C 1.920 176.314 174.700 -0.511 0.000 1.044 115 T CA 1.772 63.703 62.100 -0.283 0.000 1.139 115 T CB -0.595 68.126 68.868 -0.244 0.000 0.867 115 T HN 0.422 nan 8.240 nan 0.000 0.454 116 L N 0.960 122.049 121.223 -0.222 0.000 2.083 116 L HA -0.045 4.292 4.340 -0.005 0.000 0.209 116 L C 2.893 179.690 176.870 -0.122 0.000 1.083 116 L CA 1.209 55.989 54.840 -0.101 0.000 0.752 116 L CB -0.557 41.498 42.059 -0.006 0.000 0.899 116 L HN 0.312 nan 8.230 nan 0.000 0.433 117 N N -0.378 118.207 118.700 -0.192 0.000 2.244 117 N HA -0.126 4.612 4.740 -0.005 0.000 0.183 117 N C 1.896 177.285 175.510 -0.201 0.000 1.016 117 N CA 1.087 54.029 53.050 -0.180 0.000 0.866 117 N CB -0.111 38.240 38.487 -0.226 0.000 0.980 117 N HN 0.120 nan 8.380 nan 0.000 0.430 118 V N 0.985 120.694 119.914 -0.342 0.000 2.287 118 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 118 V C 1.824 177.889 176.094 -0.049 0.000 1.053 118 V CA 1.585 63.729 62.300 -0.261 0.000 1.027 118 V CB -0.790 30.815 31.823 -0.362 0.000 0.646 118 V HN 0.360 nan 8.190 nan 0.000 0.447 119 Y N -0.473 119.814 120.300 -0.022 0.000 2.263 119 Y HA -0.177 4.371 4.550 -0.004 0.000 0.292 119 Y C 2.815 178.714 175.900 -0.003 0.000 1.130 119 Y CA 1.142 59.240 58.100 -0.003 0.000 1.179 119 Y CB -0.227 38.234 38.460 0.002 0.000 0.998 119 Y HN 0.086 nan 8.280 nan 0.000 0.532 120 R N 0.965 121.547 120.500 0.136 0.000 2.083 120 R HA -0.198 4.139 4.340 -0.005 0.000 0.237 120 R C 2.001 178.336 176.300 0.058 0.000 1.137 120 R CA 1.614 57.758 56.100 0.072 0.000 0.951 120 R CB -0.440 29.878 30.300 0.030 0.000 0.851 120 R HN 0.360 nan 8.270 nan 0.000 0.434 121 L N -0.149 121.101 121.223 0.044 0.000 2.156 121 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 121 L C 2.559 179.468 176.870 0.066 0.000 1.095 121 L CA 0.873 55.740 54.840 0.045 0.000 0.770 121 L CB -0.332 41.747 42.059 0.033 0.000 0.914 121 L HN 0.286 nan 8.230 nan 0.000 0.439 122 A N -0.330 122.545 122.820 0.092 0.000 2.019 122 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 122 A C 2.063 179.690 177.584 0.072 0.000 1.164 122 A CA 1.098 53.195 52.037 0.100 0.000 0.644 122 A CB -0.357 18.735 19.000 0.153 0.000 0.805 122 A HN 0.255 nan 8.150 nan 0.000 0.449 123 L N -1.020 120.243 121.223 0.066 0.000 2.376 123 L HA 0.029 4.366 4.340 -0.005 0.000 0.219 123 L C 1.777 178.670 176.870 0.038 0.000 1.133 123 L CA 1.738 56.605 54.840 0.045 0.000 0.816 123 L CB -0.786 41.298 42.059 0.041 0.000 0.933 123 L HN 0.390 nan 8.230 nan 0.000 0.449 124 K N -1.866 118.559 120.400 0.041 0.000 2.380 124 K HA 0.129 4.446 4.320 -0.005 0.000 0.198 124 K C 0.132 176.754 176.600 0.037 0.000 1.070 124 K CA 0.084 56.392 56.287 0.035 0.000 1.040 124 K CB 0.729 33.249 32.500 0.034 0.000 0.903 124 K HN 0.059 nan 8.250 nan 0.000 0.549 125 T N 1.726 116.307 114.554 0.044 0.000 2.779 125 T HA 0.151 4.498 4.350 -0.005 0.000 0.280 125 T C -0.136 174.589 174.700 0.041 0.000 0.987 125 T CA -0.736 61.392 62.100 0.046 0.000 0.966 125 T CB 1.512 70.417 68.868 0.061 0.000 0.933 125 T HN 0.190 nan 8.240 nan 0.000 0.442 126 T N 1.577 116.152 114.554 0.035 0.000 2.898 126 T HA 0.309 4.656 4.350 -0.005 0.000 0.301 126 T C 1.591 176.310 174.700 0.032 0.000 1.049 126 T CA -0.731 61.387 62.100 0.029 0.000 1.095 126 T CB 0.429 69.310 68.868 0.022 0.000 0.976 126 T HN 0.412 nan 8.240 nan 0.000 0.539 127 L N 0.974 122.214 121.223 0.028 0.000 2.083 127 L HA -0.034 4.303 4.340 -0.005 0.000 0.209 127 L C 2.849 179.732 176.870 0.022 0.000 1.083 127 L CA 1.584 56.440 54.840 0.028 0.000 0.752 127 L CB -0.581 41.491 42.059 0.022 0.000 0.899 127 L HN 0.747 nan 8.230 nan 0.000 0.433 128 K N 0.495 120.905 120.400 0.017 0.000 2.009 128 K HA -0.251 4.066 4.320 -0.005 0.000 0.210 128 K C 2.239 178.847 176.600 0.014 0.000 1.049 128 K CA 1.610 57.905 56.287 0.013 0.000 0.929 128 K CB -0.141 32.365 32.500 0.010 0.000 0.714 128 K HN -0.051 nan 8.250 nan 0.000 0.440 129 R N 0.151 120.662 120.500 0.019 0.000 2.073 129 R HA -0.036 4.301 4.340 -0.005 0.000 0.234 129 R C 2.066 178.382 176.300 0.026 0.000 1.134 129 R CA 1.775 57.888 56.100 0.021 0.000 0.952 129 R CB -0.886 29.430 30.300 0.025 0.000 0.850 129 R HN 0.309 nan 8.270 nan 0.000 0.433 130 A N 1.013 123.856 122.820 0.037 0.000 1.903 130 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 130 A C 2.192 179.794 177.584 0.031 0.000 1.191 130 A CA 1.992 54.058 52.037 0.049 0.000 0.638 130 A CB -0.621 18.416 19.000 0.062 0.000 0.823 130 A HN 0.402 nan 8.150 nan 0.000 0.451 131 R N -0.921 119.591 120.500 0.019 0.000 2.075 131 R HA -0.078 4.260 4.340 -0.005 0.000 0.232 131 R C 2.440 178.735 176.300 -0.008 0.000 1.126 131 R CA 1.307 57.409 56.100 0.003 0.000 0.963 131 R CB -0.402 29.900 30.300 0.003 0.000 0.858 131 R HN 0.548 nan 8.270 nan 0.000 0.435 132 R N 0.818 121.316 120.500 -0.003 0.000 2.091 132 R HA -0.118 4.220 4.340 -0.005 0.000 0.238 132 R C 2.531 178.819 176.300 -0.020 0.000 1.136 132 R CA 1.907 58.000 56.100 -0.011 0.000 0.959 132 R CB -0.529 29.767 30.300 -0.006 0.000 0.856 132 R HN 0.292 nan 8.270 nan 0.000 0.437 133 S N 0.144 115.838 115.700 -0.010 0.000 2.442 133 S HA -0.075 4.392 4.470 -0.005 0.000 0.236 133 S C 1.774 176.350 174.600 -0.040 0.000 1.007 133 S CA 0.969 59.158 58.200 -0.017 0.000 0.965 133 S CB 0.073 63.282 63.200 0.016 0.000 0.773 133 S HN 0.136 nan 8.310 nan 0.000 0.504 134 M N 0.857 120.432 119.600 -0.043 0.000 2.371 134 M HA 0.324 4.801 4.480 -0.005 0.000 0.246 134 M C 1.541 177.787 176.300 -0.090 0.000 1.103 134 M CA 0.162 55.411 55.300 -0.086 0.000 1.010 134 M CB -0.624 31.920 32.600 -0.093 0.000 1.457 134 M HN 0.435 nan 8.290 nan 0.000 0.486 135 E N 0.635 120.796 120.200 -0.064 0.000 2.171 135 E HA -0.162 4.186 4.350 -0.005 0.000 0.197 135 E C 1.435 177.998 176.600 -0.063 0.000 0.997 135 E CA 1.071 57.438 56.400 -0.056 0.000 0.810 135 E CB -0.001 29.674 29.700 -0.042 0.000 0.738 135 E HN 0.457 nan 8.360 nan 0.000 0.467 136 L N -0.182 120.996 121.223 -0.074 0.000 2.607 136 L HA 0.126 4.463 4.340 -0.005 0.000 0.228 136 L C 1.646 178.469 176.870 -0.079 0.000 1.123 136 L CA 0.006 54.803 54.840 -0.071 0.000 0.890 136 L CB 0.268 42.282 42.059 -0.075 0.000 1.103 136 L HN 0.102 nan 8.230 nan 0.000 0.468 137 I N -0.516 119.988 120.570 -0.110 0.000 3.194 137 I HA 0.154 4.321 4.170 -0.005 0.000 0.271 137 I C 1.445 177.461 176.117 -0.168 0.000 1.150 137 I CA -0.031 61.183 61.300 -0.143 0.000 1.440 137 I CB 0.120 37.994 38.000 -0.210 0.000 1.276 137 I HN 0.015 nan 8.210 nan 0.000 0.457 138 A N 2.486 125.196 122.820 -0.184 0.000 2.520 138 A HA 0.092 4.409 4.320 -0.005 0.000 0.245 138 A C 0.570 178.098 177.584 -0.093 0.000 1.072 138 A CA 0.070 52.005 52.037 -0.171 0.000 0.761 138 A CB -0.090 18.832 19.000 -0.131 0.000 1.004 138 A HN 0.284 nan 8.150 nan 0.000 0.499 139 R N 1.515 121.972 120.500 -0.071 0.000 2.678 139 R HA -0.046 4.291 4.340 -0.005 0.000 0.264 139 R C 0.280 176.563 176.300 -0.029 0.000 0.995 139 R CA 0.319 56.401 56.100 -0.030 0.000 1.098 139 R CB 0.272 30.564 30.300 -0.014 0.000 0.949 139 R HN 0.879 nan 8.270 nan 0.000 0.422 140 E N 1.919 122.110 120.200 -0.016 0.000 2.417 140 E HA -0.109 4.238 4.350 -0.005 0.000 0.261 140 E C -1.009 175.583 176.600 -0.013 0.000 1.000 140 E CA 0.565 56.957 56.400 -0.014 0.000 0.919 140 E CB 0.469 30.165 29.700 -0.006 0.000 0.955 140 E HN 0.320 nan 8.360 nan 0.000 0.455 141 D N 3.722 124.113 120.400 -0.015 0.000 2.764 141 D HA 0.063 4.700 4.640 -0.005 0.000 0.227 141 D C -0.095 176.197 176.300 -0.012 0.000 1.347 141 D CA -0.316 53.675 54.000 -0.014 0.000 0.953 141 D CB 1.247 42.036 40.800 -0.017 0.000 1.476 141 D HN 0.513 nan 8.370 nan 0.000 0.585 142 E N 1.273 121.468 120.200 -0.009 0.000 2.268 142 E HA -0.019 4.328 4.350 -0.005 0.000 0.195 142 E C 0.043 176.638 176.600 -0.007 0.000 0.995 142 E CA 0.675 57.071 56.400 -0.008 0.000 0.836 142 E CB 0.298 29.995 29.700 -0.006 0.000 0.763 142 E HN 0.279 nan 8.360 nan 0.000 0.491 143 N N 1.429 120.124 118.700 -0.008 0.000 2.841 143 N HA 0.204 4.942 4.740 -0.005 0.000 0.257 143 N C -2.776 172.729 175.510 -0.008 0.000 1.396 143 N CA -1.168 51.879 53.050 -0.007 0.000 0.823 143 N CB 1.468 39.952 38.487 -0.006 0.000 1.162 143 N HN -0.068 nan 8.380 nan 0.000 0.503 144 P HA -0.028 nan 4.420 nan 0.000 0.264 144 P C 0.026 177.323 177.300 -0.005 0.000 1.183 144 P CA 0.364 63.459 63.100 -0.010 0.000 0.763 144 P CB 0.781 32.475 31.700 -0.010 0.000 0.807 145 K N 2.068 122.464 120.400 -0.006 0.000 2.087 145 K HA 0.184 4.501 4.320 -0.005 0.000 0.255 145 K C 1.366 177.972 176.600 0.010 0.000 0.988 145 K CA -0.736 55.550 56.287 -0.002 0.000 0.915 145 K CB 0.560 33.054 32.500 -0.011 0.000 1.043 145 K HN 0.042 nan 8.250 nan 0.000 0.457 146 V N 1.654 121.578 119.914 0.017 0.000 2.453 146 V HA -0.299 3.818 4.120 -0.005 0.000 0.252 146 V C 2.226 178.349 176.094 0.047 0.000 1.068 146 V CA 2.358 64.677 62.300 0.031 0.000 1.070 146 V CB -0.885 30.957 31.823 0.033 0.000 0.664 146 V HN 0.875 nan 8.190 nan 0.000 0.461 147 A N -0.467 122.377 122.820 0.040 0.000 1.948 147 A HA -0.334 3.984 4.320 -0.005 0.000 0.220 147 A C 2.284 179.924 177.584 0.094 0.000 1.177 147 A CA 2.192 54.265 52.037 0.060 0.000 0.636 147 A CB -0.559 18.453 19.000 0.019 0.000 0.815 147 A HN 0.640 nan 8.150 nan 0.000 0.449 148 E N -0.280 119.952 120.200 0.054 0.000 2.160 148 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 148 E C 1.783 178.429 176.600 0.077 0.000 0.991 148 E CA 1.846 58.266 56.400 0.033 0.000 0.810 148 E CB -0.119 29.577 29.700 -0.007 0.000 0.742 148 E HN 0.632 nan 8.360 nan 0.000 0.466 149 V N -2.250 117.715 119.914 0.086 0.000 3.471 149 V HA 0.063 4.181 4.120 -0.005 0.000 0.258 149 V C 1.996 178.172 176.094 0.136 0.000 1.192 149 V CA 0.306 62.664 62.300 0.097 0.000 1.116 149 V CB -0.177 31.687 31.823 0.068 0.000 0.792 149 V HN 0.143 nan 8.190 nan 0.000 0.459 150 I N -0.308 120.349 120.570 0.143 0.000 2.286 150 I HA -0.156 4.012 4.170 -0.005 0.000 0.245 150 I C 2.496 178.729 176.117 0.193 0.000 1.104 150 I CA 2.180 63.569 61.300 0.148 0.000 1.397 150 I CB -0.374 37.700 38.000 0.124 0.000 1.072 150 I HN 0.370 nan 8.210 nan 0.000 0.417 151 Y N 2.908 123.257 120.300 0.082 0.000 2.030 151 Y HA -0.279 4.268 4.550 -0.005 0.000 0.272 151 Y C -0.472 175.574 175.900 0.243 0.000 1.185 151 Y CA 2.277 60.465 58.100 0.145 0.000 1.120 151 Y CB -1.359 37.201 38.460 0.167 0.000 0.955 151 Y HN 0.123 nan 8.280 nan 0.000 0.495 152 P HA -0.139 nan 4.420 nan 0.000 0.222 152 P C 1.523 178.990 177.300 0.279 0.000 1.153 152 P CA 1.962 65.294 63.100 0.386 0.000 0.798 152 P CB -0.516 31.328 31.700 0.240 0.000 0.796 153 I N -4.329 116.372 120.570 0.218 0.000 2.546 153 I HA -0.060 4.107 4.170 -0.005 0.000 0.255 153 I C 2.338 178.565 176.117 0.183 0.000 1.163 153 I CA 1.467 62.868 61.300 0.168 0.000 1.457 153 I CB -1.065 37.006 38.000 0.117 0.000 1.092 153 I HN -0.270 nan 8.210 nan 0.000 0.434 154 M N 0.192 119.916 119.600 0.206 0.000 2.132 154 M HA -0.166 4.311 4.480 -0.005 0.000 0.263 154 M C 2.445 179.099 176.300 0.591 0.000 1.065 154 M CA 1.830 57.293 55.300 0.272 0.000 1.122 154 M CB -0.396 32.175 32.600 -0.049 0.000 1.365 154 M HN 0.415 nan 8.290 nan 0.000 0.411 155 Q N -0.048 120.115 119.800 0.606 0.000 2.364 155 Q HA -0.117 4.220 4.340 -0.005 0.000 0.209 155 Q C 1.170 177.439 176.000 0.448 0.000 0.977 155 Q CA 0.918 56.977 55.803 0.426 0.000 0.885 155 Q CB 0.276 29.154 28.738 0.232 0.000 0.941 155 Q HN 0.326 nan 8.270 nan 0.000 0.464 156 V N 1.226 121.380 119.914 0.400 0.000 3.578 156 V HA 0.050 4.167 4.120 -0.005 0.000 0.290 156 V C 0.258 176.552 176.094 0.334 0.000 1.376 156 V CA -0.169 62.330 62.300 0.332 0.000 1.083 156 V CB 0.168 32.112 31.823 0.202 0.000 0.911 156 V HN 0.313 nan 8.190 nan 0.000 0.433 157 N N 1.973 120.899 118.700 0.376 0.000 2.468 157 N HA 0.074 4.811 4.740 -0.005 0.000 0.265 157 N C -1.613 174.060 175.510 0.272 0.000 1.199 157 N CA -1.357 51.798 53.050 0.175 0.000 0.928 157 N CB 1.973 40.403 38.487 -0.095 0.000 1.059 157 N HN 0.063 nan 8.380 nan 0.000 0.467 158 P HA -0.045 nan 4.420 nan 0.000 0.223 158 P C 1.397 178.776 177.300 0.132 0.000 1.151 158 P CA 0.876 64.092 63.100 0.192 0.000 0.787 158 P CB 0.283 32.033 31.700 0.083 0.000 0.788 159 L N -1.317 119.921 121.223 0.026 0.000 2.362 159 L HA -0.137 4.200 4.340 -0.005 0.000 0.219 159 L C 2.509 179.312 176.870 -0.112 0.000 1.134 159 L CA 0.991 55.816 54.840 -0.025 0.000 0.807 159 L CB -1.006 41.071 42.059 0.030 0.000 0.927 159 L HN 0.133 nan 8.230 nan 0.000 0.447 160 H N -1.313 117.763 119.070 0.009 0.000 2.462 160 H HA -0.061 4.492 4.556 -0.005 0.000 0.292 160 H C 0.965 175.944 175.328 -0.581 0.000 1.049 160 H CA 1.214 57.081 56.048 -0.302 0.000 1.334 160 H CB 0.203 29.637 29.762 -0.546 0.000 1.404 160 H HN 0.382 nan 8.280 nan 0.000 0.544 161 Y N 0.315 120.689 120.300 0.123 0.000 2.584 161 Y HA 0.196 4.744 4.550 -0.004 0.000 0.254 161 Y C 0.649 176.553 175.900 0.008 0.000 1.177 161 Y CA -0.508 57.622 58.100 0.050 0.000 1.216 161 Y CB 0.456 38.941 38.460 0.040 0.000 1.172 161 Y HN -0.013 nan 8.280 nan 0.000 0.529 162 E N 0.866 121.100 120.200 0.056 0.000 2.328 162 E HA 0.264 4.611 4.350 -0.005 0.000 0.265 162 E C 1.075 177.680 176.600 0.008 0.000 1.057 162 E CA 0.806 57.219 56.400 0.022 0.000 0.916 162 E CB 0.040 29.722 29.700 -0.030 0.000 0.993 162 E HN 0.614 nan 8.360 nan 0.000 0.446 163 G N 2.882 111.695 108.800 0.023 0.000 2.153 163 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.252 163 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.252 163 G C 0.041 174.957 174.900 0.027 0.000 0.994 163 G CA 0.247 45.355 45.100 0.012 0.000 0.698 163 G HN 0.458 nan 8.290 nan 0.000 0.521 164 V N 0.751 120.702 119.914 0.061 0.000 2.398 164 V HA 0.348 4.466 4.120 -0.005 0.000 0.286 164 V C 0.860 177.013 176.094 0.098 0.000 1.026 164 V CA -0.181 62.172 62.300 0.088 0.000 0.868 164 V CB 1.691 33.586 31.823 0.119 0.000 0.982 164 V HN 0.272 nan 8.190 nan 0.000 0.443 165 D N 2.614 123.077 120.400 0.105 0.000 2.271 165 D HA 0.089 4.727 4.640 -0.005 0.000 0.206 165 D C 0.053 176.401 176.300 0.079 0.000 0.967 165 D CA 1.122 55.182 54.000 0.101 0.000 0.867 165 D CB 1.318 42.210 40.800 0.152 0.000 0.960 165 D HN 0.311 nan 8.370 nan 0.000 0.509 166 V N 0.646 120.603 119.914 0.071 0.000 2.733 166 V HA 0.560 4.677 4.120 -0.005 0.000 0.306 166 V C -0.930 175.126 176.094 -0.063 0.000 1.084 166 V CA -0.917 61.364 62.300 -0.032 0.000 0.905 166 V CB 2.058 33.812 31.823 -0.116 0.000 1.010 166 V HN 0.076 nan 8.190 nan 0.000 0.424 167 A N 4.271 127.012 122.820 -0.132 0.000 2.365 167 A HA 0.951 5.268 4.320 -0.005 0.000 0.318 167 A C -1.037 176.429 177.584 -0.197 0.000 1.091 167 A CA -0.590 51.372 52.037 -0.125 0.000 0.763 167 A CB 1.851 20.788 19.000 -0.104 0.000 1.248 167 A HN 0.709 nan 8.150 nan 0.000 0.442 168 V N 1.069 120.887 119.914 -0.161 0.000 2.628 168 V HA 0.906 5.023 4.120 -0.005 0.000 0.306 168 V C 0.647 176.704 176.094 -0.062 0.000 1.045 168 V CA 0.365 62.579 62.300 -0.143 0.000 0.905 168 V CB 1.642 33.355 31.823 -0.184 0.000 0.997 168 V HN 1.510 nan 8.190 nan 0.000 0.436 169 G N 1.666 110.503 108.800 0.062 0.000 2.550 169 G HA2 0.605 4.562 3.960 -0.005 0.000 0.293 169 G HA3 0.605 4.562 3.960 -0.005 0.000 0.293 169 G C -0.441 174.496 174.900 0.062 0.000 1.402 169 G CA -0.126 45.007 45.100 0.055 0.000 0.784 169 G HN 1.002 nan 8.290 nan 0.000 0.482 170 G N -0.587 108.184 108.800 -0.049 0.000 2.503 170 G HA2 0.431 4.388 3.960 -0.005 0.000 0.257 170 G HA3 0.431 4.388 3.960 -0.005 0.000 0.257 170 G C 1.184 175.984 174.900 -0.167 0.000 1.214 170 G CA -0.502 44.546 45.100 -0.087 0.000 0.839 170 G HN 0.418 nan 8.290 nan 0.000 0.559 171 M N 0.817 120.321 119.600 -0.160 0.000 2.346 171 M HA -0.096 4.381 4.480 -0.005 0.000 0.263 171 M C 2.495 178.638 176.300 -0.262 0.000 1.064 171 M CA 1.095 56.246 55.300 -0.247 0.000 1.083 171 M CB -0.666 31.858 32.600 -0.127 0.000 1.399 171 M HN 0.844 nan 8.290 nan 0.000 0.435 172 E N 0.180 120.267 120.200 -0.188 0.000 2.333 172 E HA -0.208 4.139 4.350 -0.005 0.000 0.198 172 E C 1.084 177.546 176.600 -0.230 0.000 1.007 172 E CA 1.019 57.319 56.400 -0.167 0.000 0.845 172 E CB -0.440 29.194 29.700 -0.111 0.000 0.766 172 E HN 0.536 nan 8.360 nan 0.000 0.507 173 Q N 0.761 120.359 119.800 -0.335 0.000 2.403 173 Q HA 0.030 4.367 4.340 -0.005 0.000 0.203 173 Q C 2.155 177.783 176.000 -0.621 0.000 0.932 173 Q CA 0.662 56.174 55.803 -0.485 0.000 0.945 173 Q CB -0.055 28.319 28.738 -0.607 0.000 1.045 173 Q HN 0.572 nan 8.270 nan 0.000 0.511 174 R N 0.733 120.912 120.500 -0.535 0.000 2.120 174 R HA -0.060 4.277 4.340 -0.005 0.000 0.234 174 R C 1.557 177.771 176.300 -0.143 0.000 1.123 174 R CA 1.063 56.922 56.100 -0.401 0.000 0.975 174 R CB -0.160 29.922 30.300 -0.363 0.000 0.866 174 R HN 0.029 nan 8.270 nan 0.000 0.446 175 K N 0.763 121.080 120.400 -0.139 0.000 2.097 175 K HA 0.005 4.322 4.320 -0.005 0.000 0.205 175 K C 2.142 178.724 176.600 -0.030 0.000 1.050 175 K CA 1.422 57.675 56.287 -0.057 0.000 0.938 175 K CB -0.131 32.338 32.500 -0.051 0.000 0.718 175 K HN 0.195 nan 8.250 nan 0.000 0.442 176 I N 0.438 120.961 120.570 -0.077 0.000 2.226 176 I HA -0.299 3.868 4.170 -0.005 0.000 0.245 176 I C 1.990 178.164 176.117 0.094 0.000 1.100 176 I CA 1.528 62.825 61.300 -0.005 0.000 1.374 176 I CB -0.390 37.591 38.000 -0.032 0.000 1.057 176 I HN 0.302 nan 8.210 nan 0.000 0.413 177 H N -0.559 118.531 119.070 0.034 0.000 2.423 177 H HA -0.106 4.447 4.556 -0.005 0.000 0.297 177 H C 2.231 177.573 175.328 0.023 0.000 1.075 177 H CA 0.634 56.706 56.048 0.040 0.000 1.342 177 H CB 0.124 29.974 29.762 0.145 0.000 1.395 177 H HN 0.193 nan 8.280 nan 0.000 0.530 178 M N 0.435 120.123 119.600 0.147 0.000 2.117 178 M HA -0.150 4.327 4.480 -0.005 0.000 0.262 178 M C 2.351 178.686 176.300 0.057 0.000 1.065 178 M CA 1.070 56.419 55.300 0.081 0.000 1.114 178 M CB -0.833 31.799 32.600 0.053 0.000 1.361 178 M HN 0.342 nan 8.290 nan 0.000 0.408 179 L N -0.221 121.040 121.223 0.063 0.000 1.989 179 L HA -0.243 4.094 4.340 -0.005 0.000 0.211 179 L C 2.423 179.322 176.870 0.049 0.000 1.071 179 L CA 1.863 56.737 54.840 0.057 0.000 0.749 179 L CB -0.564 41.539 42.059 0.073 0.000 0.890 179 L HN 0.292 nan 8.230 nan 0.000 0.431 180 A N -0.491 122.363 122.820 0.057 0.000 1.902 180 A HA -0.214 4.104 4.320 -0.005 0.000 0.217 180 A C 2.176 179.731 177.584 -0.050 0.000 1.181 180 A CA 1.192 53.227 52.037 -0.003 0.000 0.623 180 A CB -0.475 18.488 19.000 -0.062 0.000 0.818 180 A HN 0.369 nan 8.150 nan 0.000 0.443 181 R N 0.243 120.720 120.500 -0.037 0.000 2.112 181 R HA -0.197 4.140 4.340 -0.005 0.000 0.242 181 R C 1.829 178.116 176.300 -0.021 0.000 1.137 181 R CA 1.990 58.066 56.100 -0.040 0.000 0.944 181 R CB -0.918 29.372 30.300 -0.017 0.000 0.857 181 R HN 0.780 nan 8.270 nan 0.000 0.435 182 E N 0.002 120.202 120.200 -0.001 0.000 2.208 182 E HA -0.050 4.297 4.350 -0.005 0.000 0.193 182 E C 1.799 178.401 176.600 0.004 0.000 0.988 182 E CA 0.723 57.126 56.400 0.004 0.000 0.828 182 E CB 0.092 29.800 29.700 0.013 0.000 0.763 182 E HN 0.296 nan 8.360 nan 0.000 0.478 183 L N 0.350 121.577 121.223 0.006 0.000 2.781 183 L HA 0.216 4.553 4.340 -0.005 0.000 0.245 183 L C 0.557 177.434 176.870 0.011 0.000 1.118 183 L CA -0.250 54.598 54.840 0.014 0.000 0.918 183 L CB 0.522 42.599 42.059 0.030 0.000 1.246 183 L HN -0.000 nan 8.230 nan 0.000 0.526 184 L N 2.180 123.399 121.223 -0.007 0.000 2.426 184 L HA 0.097 4.434 4.340 -0.005 0.000 0.271 184 L C -0.758 176.109 176.870 -0.006 0.000 1.169 184 L CA -1.078 53.757 54.840 -0.008 0.000 0.836 184 L CB 0.634 42.656 42.059 -0.063 0.000 1.112 184 L HN -0.097 nan 8.230 nan 0.000 0.465 185 P HA -0.075 nan 4.420 nan 0.000 0.215 185 P C -0.429 176.870 177.300 -0.001 0.000 1.157 185 P CA 1.166 64.269 63.100 0.005 0.000 0.856 185 P CB 0.254 31.961 31.700 0.011 0.000 0.786 186 K N 1.403 121.804 120.400 0.001 0.000 2.213 186 K HA 0.305 4.622 4.320 -0.005 0.000 0.270 186 K C 0.122 176.705 176.600 -0.028 0.000 1.002 186 K CA -0.800 55.484 56.287 -0.006 0.000 0.868 186 K CB 1.507 34.011 32.500 0.006 0.000 1.093 186 K HN -0.042 nan 8.250 nan 0.000 0.454 187 K N 1.989 122.367 120.400 -0.037 0.000 2.484 187 K HA 0.058 4.375 4.320 -0.005 0.000 0.280 187 K C -0.080 176.476 176.600 -0.073 0.000 1.013 187 K CA -0.041 56.208 56.287 -0.062 0.000 1.029 187 K CB 0.422 32.894 32.500 -0.047 0.000 0.902 187 K HN 0.293 nan 8.250 nan 0.000 0.481 188 V N 3.447 123.281 119.914 -0.134 0.000 2.513 188 V HA 0.128 4.245 4.120 -0.005 0.000 0.299 188 V C 0.188 176.188 176.094 -0.157 0.000 1.035 188 V CA -1.087 61.125 62.300 -0.145 0.000 0.889 188 V CB 1.945 33.611 31.823 -0.262 0.000 0.988 188 V HN 0.454 nan 8.190 nan 0.000 0.440 189 V N 3.492 123.339 119.914 -0.112 0.000 2.521 189 V HA 0.078 4.195 4.120 -0.005 0.000 0.286 189 V C 0.283 176.245 176.094 -0.219 0.000 1.034 189 V CA -0.179 62.044 62.300 -0.128 0.000 1.045 189 V CB 0.643 32.426 31.823 -0.067 0.000 0.974 189 V HN 1.021 nan 8.190 nan 0.000 0.480 190 C N 6.812 125.938 119.300 -0.290 0.000 2.369 190 C HA 0.576 5.033 4.460 -0.005 0.000 0.358 190 C C 0.290 174.996 174.990 -0.473 0.000 1.274 190 C CA -0.874 57.870 59.018 -0.457 0.000 1.935 190 C CB -0.537 26.834 27.740 -0.615 0.000 2.431 190 C HN 0.674 nan 8.230 nan 0.000 0.545 191 I N 2.896 123.212 120.570 -0.423 0.000 2.382 191 I HA 0.291 4.458 4.170 -0.005 0.000 0.286 191 I C -0.223 175.741 176.117 -0.255 0.000 1.002 191 I CA -0.155 60.946 61.300 -0.332 0.000 1.135 191 I CB 0.658 38.504 38.000 -0.256 0.000 1.288 191 I HN 0.751 nan 8.210 nan 0.000 0.448 192 H N 5.089 124.115 119.070 -0.073 0.000 2.459 192 H HA 0.374 4.927 4.556 -0.005 0.000 0.332 192 H C -0.453 174.819 175.328 -0.093 0.000 1.094 192 H CA -0.942 55.071 56.048 -0.059 0.000 1.224 192 H CB 1.219 30.966 29.762 -0.025 0.000 1.449 192 H HN 0.471 nan 8.280 nan 0.000 0.484 193 N N 3.953 122.668 118.700 0.025 0.000 2.508 193 N HA 0.178 4.915 4.740 -0.005 0.000 0.285 193 N C -2.501 172.945 175.510 -0.107 0.000 1.144 193 N CA -1.730 51.267 53.050 -0.088 0.000 0.978 193 N CB 1.196 39.602 38.487 -0.135 0.000 1.180 193 N HN 0.411 nan 8.380 nan 0.000 0.484 194 P HA 0.091 nan 4.420 nan 0.000 0.272 194 P C -0.376 176.820 177.300 -0.173 0.000 1.230 194 P CA -0.243 62.762 63.100 -0.158 0.000 0.788 194 P CB 0.728 32.315 31.700 -0.188 0.000 0.949 195 V N 3.249 123.105 119.914 -0.096 0.000 2.432 195 V HA 0.175 4.293 4.120 -0.005 0.000 0.275 195 V C 0.790 176.863 176.094 -0.034 0.000 1.043 195 V CA -0.564 61.697 62.300 -0.065 0.000 0.925 195 V CB 0.544 32.339 31.823 -0.046 0.000 0.985 195 V HN 0.358 nan 8.190 nan 0.000 0.466 196 L N 4.130 125.347 121.223 -0.010 0.000 2.380 196 L HA 0.286 4.623 4.340 -0.005 0.000 0.273 196 L C 0.806 177.711 176.870 0.059 0.000 1.138 196 L CA -0.056 54.818 54.840 0.057 0.000 0.832 196 L CB 1.038 43.169 42.059 0.119 0.000 1.124 196 L HN 0.652 nan 8.230 nan 0.000 0.454 197 T N 1.784 116.388 114.554 0.083 0.000 2.918 197 T HA 0.221 4.569 4.350 -0.005 0.000 0.302 197 T C 0.591 175.331 174.700 0.066 0.000 1.045 197 T CA -0.398 61.743 62.100 0.067 0.000 1.114 197 T CB 1.171 70.094 68.868 0.091 0.000 0.965 197 T HN 0.756 nan 8.240 nan 0.000 0.540 198 G N 0.911 109.733 108.800 0.038 0.000 2.606 198 G HA2 0.348 4.306 3.960 -0.005 0.000 0.252 198 G HA3 0.348 4.306 3.960 -0.005 0.000 0.252 198 G C 1.105 176.036 174.900 0.051 0.000 1.206 198 G CA -0.786 44.335 45.100 0.034 0.000 0.861 198 G HN 0.792 nan 8.290 nan 0.000 0.561 199 L N 0.363 121.612 121.223 0.043 0.000 2.129 199 L HA -0.120 4.217 4.340 -0.005 0.000 0.212 199 L C 2.274 179.192 176.870 0.080 0.000 1.087 199 L CA 1.598 56.471 54.840 0.055 0.000 0.757 199 L CB -0.296 41.772 42.059 0.016 0.000 0.896 199 L HN 0.674 nan 8.230 nan 0.000 0.434 200 D N -0.547 119.877 120.400 0.040 0.000 2.349 200 D HA 0.004 4.642 4.640 -0.005 0.000 0.224 200 D C 1.548 177.831 176.300 -0.028 0.000 1.029 200 D CA 0.750 54.771 54.000 0.036 0.000 0.879 200 D CB -0.161 40.634 40.800 -0.008 0.000 0.906 200 D HN 0.286 nan 8.370 nan 0.000 0.528 201 G N 0.481 109.269 108.800 -0.020 0.000 2.168 201 G HA2 -0.410 3.548 3.960 -0.005 0.000 0.263 201 G HA3 -0.410 3.548 3.960 -0.005 0.000 0.263 201 G C 0.966 175.717 174.900 -0.249 0.000 0.977 201 G CA 0.730 45.702 45.100 -0.213 0.000 0.659 201 G HN 0.428 nan 8.290 nan 0.000 0.533 202 E N -0.179 119.934 120.200 -0.144 0.000 2.060 202 E HA 0.430 4.777 4.350 -0.005 0.000 0.189 202 E C 1.839 178.392 176.600 -0.079 0.000 0.974 202 E CA 1.922 58.249 56.400 -0.123 0.000 0.808 202 E CB -0.071 29.581 29.700 -0.081 0.000 0.768 202 E HN 0.823 nan 8.360 nan 0.000 0.453 203 G N -1.107 107.663 108.800 -0.049 0.000 3.003 203 G HA2 0.316 4.274 3.960 -0.005 0.000 0.243 203 G HA3 0.316 4.274 3.960 -0.005 0.000 0.243 203 G C -1.093 173.797 174.900 -0.016 0.000 1.176 203 G CA -0.750 44.331 45.100 -0.032 0.000 0.812 203 G HN -0.152 nan 8.290 nan 0.000 0.584 204 K N 0.542 120.935 120.400 -0.011 0.000 2.185 204 K HA 0.304 4.622 4.320 -0.005 0.000 0.271 204 K C 0.332 176.928 176.600 -0.006 0.000 1.013 204 K CA -0.604 55.681 56.287 -0.005 0.000 0.943 204 K CB 1.405 33.898 32.500 -0.011 0.000 0.998 204 K HN 0.584 nan 8.250 nan 0.000 0.468 205 M N 1.969 121.563 119.600 -0.010 0.000 2.261 205 M HA -0.076 4.401 4.480 -0.005 0.000 0.350 205 M C -0.334 175.893 176.300 -0.121 0.000 1.343 205 M CA 1.026 56.295 55.300 -0.052 0.000 1.003 205 M CB 0.197 32.762 32.600 -0.059 0.000 1.848 205 M HN 0.756 nan 8.290 nan 0.000 0.456 206 S N 2.286 117.919 115.700 -0.111 0.000 2.552 206 S HA 0.355 4.822 4.470 -0.005 0.000 0.272 206 S C 0.128 174.765 174.600 0.062 0.000 1.150 206 S CA -0.463 57.697 58.200 -0.066 0.000 0.849 206 S CB 1.339 64.559 63.200 0.033 0.000 1.113 206 S HN 0.749 nan 8.310 nan 0.000 0.458 207 S N 1.895 117.649 115.700 0.089 0.000 2.383 207 S HA -0.120 4.347 4.470 -0.005 0.000 0.229 207 S C 1.912 176.651 174.600 0.233 0.000 1.030 207 S CA 1.813 60.058 58.200 0.074 0.000 1.002 207 S CB -0.594 62.685 63.200 0.133 0.000 0.829 207 S HN 1.195 nan 8.310 nan 0.000 0.467 208 S N 0.613 116.419 115.700 0.176 0.000 2.548 208 S HA 0.227 4.694 4.470 -0.005 0.000 0.215 208 S C 1.220 175.902 174.600 0.136 0.000 0.976 208 S CA -0.128 58.161 58.200 0.149 0.000 0.908 208 S CB -0.085 63.175 63.200 0.099 0.000 0.781 208 S HN 0.336 nan 8.310 nan 0.000 0.519 209 K N 1.144 121.634 120.400 0.150 0.000 2.404 209 K HA 0.206 4.523 4.320 -0.005 0.000 0.194 209 K C 0.957 177.605 176.600 0.081 0.000 1.023 209 K CA 0.308 56.653 56.287 0.097 0.000 1.094 209 K CB -0.192 32.345 32.500 0.062 0.000 0.841 209 K HN 0.503 nan 8.250 nan 0.000 0.523 210 G N 4.032 112.916 108.800 0.139 0.000 2.412 210 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.297 210 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.297 210 G C -0.088 174.683 174.900 -0.216 0.000 0.965 210 G CA 0.842 45.889 45.100 -0.089 0.000 1.134 210 G HN 0.543 nan 8.290 nan 0.000 0.511 211 N N -0.869 117.757 118.700 -0.124 0.000 2.466 211 N HA 0.373 5.110 4.740 -0.005 0.000 0.272 211 N C -0.149 175.336 175.510 -0.041 0.000 1.455 211 N CA -0.556 52.437 53.050 -0.096 0.000 0.875 211 N CB -0.223 38.255 38.487 -0.015 0.000 1.372 211 N HN 0.599 nan 8.380 nan 0.000 0.492 212 F N -1.135 118.782 119.950 -0.055 0.000 2.611 212 F HA 0.741 5.265 4.527 -0.005 0.000 0.324 212 F C -0.561 175.236 175.800 -0.004 0.000 1.061 212 F CA -1.647 56.311 58.000 -0.069 0.000 0.954 212 F CB 1.090 39.989 39.000 -0.169 0.000 1.301 212 F HN -0.235 nan 8.300 nan 0.000 0.482 213 I N 2.362 123.097 120.570 0.275 0.000 2.336 213 I HA 0.581 4.749 4.170 -0.005 0.000 0.292 213 I C -0.001 176.365 176.117 0.416 0.000 0.991 213 I CA -0.909 60.519 61.300 0.214 0.000 1.227 213 I CB 1.497 39.544 38.000 0.079 0.000 1.366 213 I HN 0.921 nan 8.210 nan 0.000 0.466 214 A N 5.226 128.312 122.820 0.444 0.000 2.304 214 A HA 0.393 4.710 4.320 -0.005 0.000 0.301 214 A C 1.070 178.727 177.584 0.122 0.000 1.132 214 A CA -0.570 51.669 52.037 0.337 0.000 0.819 214 A CB 1.067 20.305 19.000 0.396 0.000 1.094 214 A HN 0.769 nan 8.150 nan 0.000 0.492 215 V N -0.582 119.344 119.914 0.021 0.000 3.026 215 V HA -0.092 4.025 4.120 -0.005 0.000 0.265 215 V C 0.817 176.870 176.094 -0.069 0.000 1.121 215 V CA 2.173 64.419 62.300 -0.091 0.000 1.142 215 V CB -0.820 30.866 31.823 -0.228 0.000 0.730 215 V HN 0.842 nan 8.190 nan 0.000 0.503 216 D N -1.469 118.925 120.400 -0.010 0.000 2.440 216 D HA 0.098 4.736 4.640 -0.005 0.000 0.216 216 D C -0.067 176.247 176.300 0.024 0.000 1.150 216 D CA -0.498 53.502 54.000 0.000 0.000 0.832 216 D CB -0.356 40.458 40.800 0.023 0.000 0.992 216 D HN 0.390 nan 8.370 nan 0.000 0.502 217 D N 1.480 121.903 120.400 0.039 0.000 2.478 217 D HA 0.008 4.645 4.640 -0.005 0.000 0.234 217 D C 0.727 177.034 176.300 0.011 0.000 1.154 217 D CA 0.368 54.389 54.000 0.034 0.000 0.874 217 D CB 0.963 41.787 40.800 0.040 0.000 1.198 217 D HN 0.224 nan 8.370 nan 0.000 0.455 218 S N 1.654 117.358 115.700 0.007 0.000 2.580 218 S HA 0.221 4.688 4.470 -0.005 0.000 0.274 218 S C -1.804 172.796 174.600 -0.000 0.000 1.329 218 S CA -1.084 57.117 58.200 0.001 0.000 1.036 218 S CB 1.613 64.813 63.200 -0.000 0.000 0.919 218 S HN 0.115 nan 8.310 nan 0.000 0.515 219 P HA -0.254 nan 4.420 nan 0.000 0.217 219 P C 1.490 178.790 177.300 0.000 0.000 1.158 219 P CA 2.133 65.233 63.100 0.000 0.000 0.887 219 P CB -0.074 31.627 31.700 0.001 0.000 0.792 220 E N -0.430 119.769 120.200 -0.001 0.000 2.072 220 E HA -0.205 4.142 4.350 -0.005 0.000 0.190 220 E C 2.109 178.706 176.600 -0.005 0.000 0.982 220 E CA 0.843 57.242 56.400 -0.001 0.000 0.803 220 E CB -0.936 28.763 29.700 -0.002 0.000 0.755 220 E HN 0.298 nan 8.360 nan 0.000 0.453 221 E N 1.116 121.312 120.200 -0.007 0.000 2.038 221 E HA -0.211 4.136 4.350 -0.005 0.000 0.195 221 E C 2.184 178.775 176.600 -0.014 0.000 1.000 221 E CA 1.468 57.860 56.400 -0.013 0.000 0.803 221 E CB -0.115 29.578 29.700 -0.011 0.000 0.750 221 E HN 0.324 nan 8.360 nan 0.000 0.448 222 I N 0.464 121.030 120.570 -0.006 0.000 2.163 222 I HA -0.315 3.852 4.170 -0.005 0.000 0.243 222 I C 2.721 178.836 176.117 -0.003 0.000 1.085 222 I CA 1.268 62.566 61.300 -0.005 0.000 1.347 222 I CB -0.239 37.760 38.000 -0.002 0.000 1.044 222 I HN 0.073 nan 8.210 nan 0.000 0.408 223 R N 0.554 121.053 120.500 -0.001 0.000 2.080 223 R HA -0.192 4.146 4.340 -0.005 0.000 0.236 223 R C 2.443 178.743 176.300 -0.000 0.000 1.137 223 R CA 1.742 57.844 56.100 0.003 0.000 0.943 223 R CB -0.604 29.698 30.300 0.005 0.000 0.846 223 R HN 0.405 nan 8.270 nan 0.000 0.431 224 A N 1.290 124.107 122.820 -0.005 0.000 1.902 224 A HA -0.179 4.139 4.320 -0.005 0.000 0.217 224 A C 1.943 179.519 177.584 -0.013 0.000 1.181 224 A CA 1.366 53.398 52.037 -0.008 0.000 0.623 224 A CB -0.273 18.719 19.000 -0.013 0.000 0.818 224 A HN 0.211 nan 8.150 nan 0.000 0.443 225 K N -0.551 119.836 120.400 -0.021 0.000 2.032 225 K HA -0.091 4.226 4.320 -0.005 0.000 0.209 225 K C 1.788 178.382 176.600 -0.010 0.000 1.048 225 K CA 1.686 57.955 56.287 -0.029 0.000 0.927 225 K CB -0.360 32.113 32.500 -0.046 0.000 0.712 225 K HN 0.528 nan 8.250 nan 0.000 0.441 226 I N 1.102 121.671 120.570 -0.002 0.000 2.252 226 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 226 I C 2.462 178.585 176.117 0.010 0.000 1.102 226 I CA 1.039 62.344 61.300 0.008 0.000 1.385 226 I CB -0.152 37.855 38.000 0.011 0.000 1.064 226 I HN 0.134 nan 8.210 nan 0.000 0.414 227 K N 1.237 121.642 120.400 0.009 0.000 2.074 227 K HA -0.258 4.059 4.320 -0.005 0.000 0.209 227 K C 2.251 178.859 176.600 0.014 0.000 1.048 227 K CA 1.605 57.900 56.287 0.012 0.000 0.926 227 K CB -0.034 32.472 32.500 0.010 0.000 0.713 227 K HN 0.016 nan 8.250 nan 0.000 0.444 228 K N 0.563 120.969 120.400 0.011 0.000 2.296 228 K HA 0.061 4.378 4.320 -0.005 0.000 0.200 228 K C -0.021 176.600 176.600 0.034 0.000 1.048 228 K CA 0.577 56.874 56.287 0.017 0.000 0.966 228 K CB -0.130 32.373 32.500 0.005 0.000 0.754 228 K HN 0.293 nan 8.250 nan 0.000 0.466 229 A N 1.434 124.274 122.820 0.034 0.000 2.565 229 A HA -0.130 4.188 4.320 -0.005 0.000 0.237 229 A C -0.389 177.250 177.584 0.092 0.000 1.053 229 A CA -0.031 52.044 52.037 0.062 0.000 0.755 229 A CB -0.477 18.552 19.000 0.048 0.000 0.980 229 A HN 0.341 nan 8.150 nan 0.000 0.506 230 Y N 1.572 121.878 120.300 0.010 0.000 2.865 230 Y HA 0.137 4.684 4.550 -0.005 0.000 0.338 230 Y C 0.566 176.482 175.900 0.026 0.000 1.269 230 Y CA 1.080 59.191 58.100 0.018 0.000 1.585 230 Y CB 0.089 38.560 38.460 0.018 0.000 1.224 230 Y HN 0.759 nan 8.280 nan 0.000 0.554 231 C N 9.638 128.658 119.300 -0.466 0.000 2.808 231 C HA 0.321 4.779 4.460 -0.005 0.000 0.236 231 C C -2.749 172.089 174.990 -0.254 0.000 1.021 231 C CA -1.436 57.390 59.018 -0.319 0.000 0.966 231 C CB -1.223 26.449 27.740 -0.113 0.000 1.763 231 C HN 0.782 nan 8.230 nan 0.000 0.687 232 P HA 0.291 nan 4.420 nan 0.000 0.271 232 P C 0.010 177.259 177.300 -0.085 0.000 1.216 232 P CA 0.509 63.468 63.100 -0.234 0.000 0.776 232 P CB 0.674 32.233 31.700 -0.234 0.000 0.881 233 A N 3.151 125.850 122.820 -0.202 0.000 2.567 233 A HA 0.371 4.688 4.320 -0.005 0.000 0.240 233 A C 1.677 179.049 177.584 -0.354 0.000 1.053 233 A CA 0.979 52.766 52.037 -0.416 0.000 0.755 233 A CB -1.394 17.359 19.000 -0.412 0.000 0.978 233 A HN 0.874 nan 8.150 nan 0.000 0.507 234 G N 1.099 109.534 108.800 -0.610 0.000 2.458 234 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.237 234 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.237 234 G C 0.421 175.309 174.900 -0.020 0.000 1.113 234 G CA 0.260 45.176 45.100 -0.307 0.000 0.655 234 G HN 1.577 nan 8.290 nan 0.000 0.513 235 V N 1.595 121.557 119.914 0.080 0.000 2.488 235 V HA 0.450 4.567 4.120 -0.005 0.000 0.277 235 V C 1.454 177.682 176.094 0.223 0.000 1.046 235 V CA 0.407 62.790 62.300 0.138 0.000 0.986 235 V CB 1.545 33.418 31.823 0.083 0.000 0.989 235 V HN 0.243 nan 8.190 nan 0.000 0.475 236 V N 3.286 123.301 119.914 0.167 0.000 3.212 236 V HA 0.112 4.230 4.120 -0.005 0.000 0.244 236 V C 1.100 177.262 176.094 0.113 0.000 1.151 236 V CA 0.316 62.691 62.300 0.125 0.000 1.119 236 V CB 0.272 32.165 31.823 0.117 0.000 0.838 236 V HN 0.928 nan 8.190 nan 0.000 0.470 237 E N 0.735 121.006 120.200 0.119 0.000 2.220 237 E HA 0.382 4.730 4.350 -0.005 0.000 0.272 237 E C 0.977 177.668 176.600 0.152 0.000 1.099 237 E CA 0.831 57.301 56.400 0.116 0.000 0.907 237 E CB 0.054 29.811 29.700 0.096 0.000 1.022 237 E HN 0.443 nan 8.360 nan 0.000 0.428 238 G N 4.161 113.050 108.800 0.147 0.000 2.136 238 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.242 238 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.242 238 G C -0.102 174.963 174.900 0.275 0.000 0.989 238 G CA 0.076 45.277 45.100 0.168 0.000 0.682 238 G HN 0.601 nan 8.290 nan 0.000 0.522 239 N N 0.662 119.491 118.700 0.216 0.000 2.439 239 N HA 0.435 5.172 4.740 -0.005 0.000 0.249 239 N C -1.077 174.505 175.510 0.119 0.000 1.003 239 N CA -1.970 51.176 53.050 0.161 0.000 0.942 239 N CB 1.832 40.330 38.487 0.019 0.000 1.115 239 N HN 0.080 nan 8.380 nan 0.000 0.505 240 P HA 0.057 nan 4.420 nan 0.000 0.240 240 P C 1.345 178.701 177.300 0.094 0.000 1.190 240 P CA 0.207 63.385 63.100 0.130 0.000 0.781 240 P CB 0.567 32.349 31.700 0.136 0.000 0.931 241 I N -1.134 119.454 120.570 0.030 0.000 2.353 241 I HA -0.092 4.075 4.170 -0.005 0.000 0.248 241 I C 2.251 178.353 176.117 -0.025 0.000 1.119 241 I CA 1.179 62.475 61.300 -0.006 0.000 1.417 241 I CB -1.408 36.553 38.000 -0.065 0.000 1.078 241 I HN -0.022 nan 8.210 nan 0.000 0.421 242 M N 0.560 120.108 119.600 -0.087 0.000 2.086 242 M HA -0.171 4.306 4.480 -0.005 0.000 0.261 242 M C 2.185 178.502 176.300 0.028 0.000 1.067 242 M CA 1.473 56.748 55.300 -0.041 0.000 1.116 242 M CB -1.096 31.442 32.600 -0.103 0.000 1.348 242 M HN 0.280 nan 8.290 nan 0.000 0.407 243 E N 0.209 120.429 120.200 0.032 0.000 2.086 243 E HA -0.230 4.117 4.350 -0.005 0.000 0.200 243 E C 1.999 178.674 176.600 0.124 0.000 1.012 243 E CA 1.543 57.976 56.400 0.055 0.000 0.812 243 E CB -0.274 29.557 29.700 0.218 0.000 0.743 243 E HN 0.485 nan 8.360 nan 0.000 0.453 244 I N 0.835 121.543 120.570 0.231 0.000 2.226 244 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 244 I C 2.586 178.866 176.117 0.271 0.000 1.100 244 I CA 0.875 62.417 61.300 0.403 0.000 1.374 244 I CB -0.386 37.769 38.000 0.258 0.000 1.057 244 I HN 0.090 nan 8.210 nan 0.000 0.413 245 A N 0.963 123.865 122.820 0.136 0.000 1.892 245 A HA -0.300 4.018 4.320 -0.005 0.000 0.218 245 A C 2.422 180.045 177.584 0.064 0.000 1.188 245 A CA 2.231 54.365 52.037 0.161 0.000 0.631 245 A CB -0.622 18.526 19.000 0.246 0.000 0.822 245 A HN 0.381 nan 8.150 nan 0.000 0.447 246 K N -1.673 118.477 120.400 -0.416 0.000 2.026 246 K HA -0.157 4.161 4.320 -0.005 0.000 0.208 246 K C 1.747 177.916 176.600 -0.719 0.000 1.048 246 K CA 1.874 57.518 56.287 -1.072 0.000 0.929 246 K CB -0.290 31.084 32.500 -1.878 0.000 0.713 246 K HN 0.636 nan 8.250 nan 0.000 0.439 247 Y N -1.615 118.467 120.300 -0.363 0.000 2.503 247 Y HA 0.046 4.593 4.550 -0.005 0.000 0.278 247 Y C 1.258 176.695 175.900 -0.773 0.000 1.111 247 Y CA 0.126 57.847 58.100 -0.632 0.000 1.270 247 Y CB 0.414 38.340 38.460 -0.891 0.000 1.063 247 Y HN 0.008 nan 8.280 nan 0.000 0.548 248 F N -2.025 117.965 119.950 0.067 0.000 2.740 248 F HA 0.220 4.744 4.527 -0.005 0.000 0.304 248 F C 0.180 175.989 175.800 0.014 0.000 1.098 248 F CA -0.395 57.627 58.000 0.037 0.000 1.258 248 F CB 0.163 39.213 39.000 0.085 0.000 1.061 248 F HN -0.225 nan 8.300 nan 0.000 0.598 249 L N 0.804 122.103 121.223 0.127 0.000 2.439 249 L HA 0.248 4.585 4.340 -0.005 0.000 0.261 249 L C 0.385 177.159 176.870 -0.160 0.000 1.153 249 L CA -0.513 54.301 54.840 -0.043 0.000 0.808 249 L CB 0.266 42.233 42.059 -0.153 0.000 1.126 249 L HN -0.045 nan 8.230 nan 0.000 0.460 250 E N 0.947 120.992 120.200 -0.259 0.000 2.216 250 E HA 0.307 4.654 4.350 -0.005 0.000 0.279 250 E C -1.484 174.850 176.600 -0.443 0.000 0.997 250 E CA -0.374 55.913 56.400 -0.188 0.000 0.817 250 E CB 1.397 31.048 29.700 -0.081 0.000 1.096 250 E HN 0.311 nan 8.360 nan 0.000 0.393 251 Y N 1.176 121.498 120.300 0.036 0.000 2.468 251 Y HA 0.341 4.889 4.550 -0.004 0.000 0.342 251 Y C -1.713 174.204 175.900 0.030 0.000 1.021 251 Y CA -2.269 55.853 58.100 0.037 0.000 1.079 251 Y CB 0.762 39.247 38.460 0.041 0.000 1.226 251 Y HN 0.349 nan 8.280 nan 0.000 0.460 252 P HA 0.190 nan 4.420 nan 0.000 0.271 252 P C -1.334 176.008 177.300 0.069 0.000 1.218 252 P CA -0.429 62.786 63.100 0.191 0.000 0.780 252 P CB 0.724 32.495 31.700 0.118 0.000 0.901 253 L N 2.570 123.845 121.223 0.088 0.000 2.280 253 L HA 0.436 4.774 4.340 -0.005 0.000 0.287 253 L C 0.044 176.933 176.870 0.031 0.000 1.023 253 L CA -0.028 54.779 54.840 -0.056 0.000 0.819 253 L CB 1.034 43.000 42.059 -0.155 0.000 1.212 253 L HN 0.445 nan 8.230 nan 0.000 0.420 254 T N 5.543 120.103 114.554 0.011 0.000 3.145 254 T HA 0.409 4.756 4.350 -0.005 0.000 0.348 254 T C 0.348 175.068 174.700 0.033 0.000 1.299 254 T CA -0.475 61.644 62.100 0.032 0.000 1.037 254 T CB -0.788 68.098 68.868 0.030 0.000 1.122 254 T HN 0.513 nan 8.240 nan 0.000 0.600 255 I N 4.605 125.204 120.570 0.047 0.000 2.664 255 I HA 0.076 4.244 4.170 -0.005 0.000 0.284 255 I C 1.092 177.242 176.117 0.055 0.000 1.154 255 I CA 0.084 61.416 61.300 0.053 0.000 1.402 255 I CB 0.382 38.425 38.000 0.070 0.000 1.395 255 I HN 0.409 nan 8.210 nan 0.000 0.545 256 K N 7.847 128.277 120.400 0.050 0.000 2.276 256 K HA 0.453 4.770 4.320 -0.005 0.000 0.283 256 K C -0.457 176.186 176.600 0.072 0.000 1.044 256 K CA -0.370 55.949 56.287 0.054 0.000 0.944 256 K CB 1.004 33.530 32.500 0.045 0.000 1.012 256 K HN 0.552 nan 8.250 nan 0.000 0.472 257 R N 2.565 123.116 120.500 0.084 0.000 2.740 257 R HA 0.339 4.677 4.340 -0.005 0.000 0.273 257 R C -2.742 173.625 176.300 0.112 0.000 0.998 257 R CA -2.110 54.064 56.100 0.123 0.000 0.900 257 R CB 0.849 31.243 30.300 0.155 0.000 1.223 257 R HN 0.354 nan 8.270 nan 0.000 0.466 258 P HA -0.103 nan 4.420 nan 0.000 0.263 258 P C 0.234 177.543 177.300 0.015 0.000 1.175 258 P CA 0.251 63.386 63.100 0.060 0.000 0.761 258 P CB 0.604 32.330 31.700 0.043 0.000 0.794 259 E N 2.751 122.932 120.200 -0.031 0.000 2.267 259 E HA -0.214 4.133 4.350 -0.005 0.000 0.197 259 E C 1.570 178.109 176.600 -0.101 0.000 0.998 259 E CA 1.109 57.485 56.400 -0.041 0.000 0.830 259 E CB -0.074 29.605 29.700 -0.035 0.000 0.751 259 E HN 0.463 nan 8.360 nan 0.000 0.491 260 K N -0.575 119.684 120.400 -0.234 0.000 2.281 260 K HA -0.112 4.205 4.320 -0.005 0.000 0.203 260 K C 0.700 177.012 176.600 -0.480 0.000 1.046 260 K CA 0.891 56.915 56.287 -0.439 0.000 0.938 260 K CB -0.022 32.051 32.500 -0.712 0.000 0.737 260 K HN 0.062 nan 8.250 nan 0.000 0.458 261 F N -0.735 119.207 119.950 -0.014 0.000 2.791 261 F HA 0.278 4.802 4.527 -0.005 0.000 0.308 261 F C 1.039 176.839 175.800 -0.001 0.000 1.138 261 F CA -0.124 57.866 58.000 -0.016 0.000 1.294 261 F CB 1.635 40.623 39.000 -0.021 0.000 0.975 261 F HN 0.204 nan 8.300 nan 0.000 0.512 262 G N -0.064 108.806 108.800 0.116 0.000 2.232 262 G HA2 0.004 3.961 3.960 -0.005 0.000 0.226 262 G HA3 0.004 3.961 3.960 -0.005 0.000 0.226 262 G C 0.723 175.661 174.900 0.063 0.000 0.996 262 G CA -0.191 44.958 45.100 0.081 0.000 0.626 262 G HN 1.123 nan 8.290 nan 0.000 0.509 263 G N -0.057 108.785 108.800 0.071 0.000 2.804 263 G HA2 0.108 4.065 3.960 -0.005 0.000 0.230 263 G HA3 0.108 4.065 3.960 -0.005 0.000 0.230 263 G C -0.380 174.558 174.900 0.063 0.000 1.386 263 G CA 0.285 45.418 45.100 0.054 0.000 0.875 263 G HN 1.074 nan 8.290 nan 0.000 0.557 264 D N -0.368 120.062 120.400 0.050 0.000 2.533 264 D HA 0.360 4.998 4.640 -0.005 0.000 0.236 264 D C 0.416 176.747 176.300 0.051 0.000 1.137 264 D CA 0.346 54.376 54.000 0.050 0.000 0.867 264 D CB 1.160 41.984 40.800 0.039 0.000 1.170 264 D HN 0.570 nan 8.370 nan 0.000 0.474 265 L N 2.402 123.659 121.223 0.057 0.000 2.349 265 L HA 0.339 4.676 4.340 -0.005 0.000 0.278 265 L C -0.536 176.370 176.870 0.060 0.000 0.996 265 L CA -0.326 54.549 54.840 0.059 0.000 0.825 265 L CB 1.790 43.890 42.059 0.069 0.000 1.243 265 L HN 0.190 nan 8.230 nan 0.000 0.412 266 T N 5.118 119.706 114.554 0.056 0.000 2.853 266 T HA 0.472 4.819 4.350 -0.005 0.000 0.317 266 T C -0.401 174.346 174.700 0.077 0.000 1.059 266 T CA -0.289 61.849 62.100 0.062 0.000 0.954 266 T CB 0.469 69.367 68.868 0.050 0.000 0.994 266 T HN 0.352 nan 8.240 nan 0.000 0.479 267 V N 4.390 124.372 119.914 0.113 0.000 2.383 267 V HA 0.298 4.416 4.120 -0.005 0.000 0.275 267 V C 0.978 177.197 176.094 0.208 0.000 1.036 267 V CA -0.844 61.541 62.300 0.141 0.000 0.889 267 V CB 1.152 33.083 31.823 0.180 0.000 0.985 267 V HN 0.709 nan 8.190 nan 0.000 0.459 268 N N 2.238 121.007 118.700 0.115 0.000 2.424 268 N HA 0.021 4.758 4.740 -0.005 0.000 0.178 268 N C 0.606 176.150 175.510 0.057 0.000 1.060 268 N CA 0.667 53.783 53.050 0.111 0.000 0.901 268 N CB 0.525 39.043 38.487 0.052 0.000 0.979 268 N HN 0.863 nan 8.380 nan 0.000 0.451 269 S N -1.697 113.934 115.700 -0.116 0.000 2.550 269 S HA 0.199 4.667 4.470 -0.005 0.000 0.270 269 S C 0.446 174.601 174.600 -0.743 0.000 1.145 269 S CA -0.841 57.081 58.200 -0.464 0.000 0.852 269 S CB 0.973 64.028 63.200 -0.242 0.000 1.119 269 S HN 0.082 nan 8.310 nan 0.000 0.465 270 Y N 2.366 121.907 120.300 -1.265 0.000 2.151 270 Y HA -0.182 4.365 4.550 -0.004 0.000 0.284 270 Y C 2.365 178.079 175.900 -0.310 0.000 1.166 270 Y CA 2.653 60.333 58.100 -0.700 0.000 1.163 270 Y CB -0.309 37.840 38.460 -0.518 0.000 0.974 270 Y HN 0.846 nan 8.280 nan 0.000 0.511 271 E N 0.357 120.323 120.200 -0.389 0.000 2.118 271 E HA -0.249 4.098 4.350 -0.005 0.000 0.195 271 E C 1.828 178.249 176.600 -0.297 0.000 0.992 271 E CA 1.767 57.966 56.400 -0.335 0.000 0.804 271 E CB -0.711 28.905 29.700 -0.140 0.000 0.741 271 E HN 0.697 nan 8.360 nan 0.000 0.458 272 E N 0.835 120.892 120.200 -0.238 0.000 2.058 272 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 272 E C 2.217 178.724 176.600 -0.155 0.000 0.997 272 E CA 1.035 57.343 56.400 -0.153 0.000 0.801 272 E CB -0.253 29.392 29.700 -0.092 0.000 0.746 272 E HN 0.102 nan 8.360 nan 0.000 0.450 273 L N 1.588 122.689 121.223 -0.203 0.000 2.079 273 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 273 L C 2.245 178.987 176.870 -0.213 0.000 1.081 273 L CA 1.896 56.648 54.840 -0.147 0.000 0.752 273 L CB -0.239 41.765 42.059 -0.093 0.000 0.896 273 L HN 0.105 nan 8.230 nan 0.000 0.433 274 E N -0.952 118.967 120.200 -0.468 0.000 2.051 274 E HA -0.212 4.135 4.350 -0.005 0.000 0.192 274 E C 2.139 178.669 176.600 -0.117 0.000 0.991 274 E CA 1.457 57.636 56.400 -0.368 0.000 0.799 274 E CB -0.087 29.275 29.700 -0.564 0.000 0.748 274 E HN 0.737 nan 8.360 nan 0.000 0.449 275 S N 0.704 116.332 115.700 -0.119 0.000 2.368 275 S HA -0.134 4.334 4.470 -0.005 0.000 0.224 275 S C 2.127 176.714 174.600 -0.022 0.000 1.029 275 S CA 0.761 58.928 58.200 -0.055 0.000 0.988 275 S CB -0.569 62.596 63.200 -0.058 0.000 0.838 275 S HN 0.251 nan 8.310 nan 0.000 0.462 276 L N -0.279 120.938 121.223 -0.011 0.000 2.042 276 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 276 L C 2.512 179.402 176.870 0.034 0.000 1.076 276 L CA 1.794 56.643 54.840 0.015 0.000 0.749 276 L CB -0.515 41.564 42.059 0.033 0.000 0.893 276 L HN 0.272 nan 8.230 nan 0.000 0.432 277 F N 0.493 120.402 119.950 -0.069 0.000 2.146 277 F HA -0.183 4.342 4.527 -0.004 0.000 0.298 277 F C 2.572 178.333 175.800 -0.066 0.000 1.096 277 F CA 1.520 59.480 58.000 -0.066 0.000 1.275 277 F CB -0.063 38.893 39.000 -0.073 0.000 1.008 277 F HN -0.152 nan 8.300 nan 0.000 0.480 278 K N 0.183 120.610 120.400 0.044 0.000 2.097 278 K HA -0.177 4.140 4.320 -0.005 0.000 0.205 278 K C 1.829 178.378 176.600 -0.085 0.000 1.050 278 K CA 1.496 57.774 56.287 -0.015 0.000 0.938 278 K CB -0.422 32.091 32.500 0.022 0.000 0.718 278 K HN 0.511 nan 8.250 nan 0.000 0.442 279 N N -0.100 118.554 118.700 -0.077 0.000 2.392 279 N HA -0.077 4.660 4.740 -0.005 0.000 0.177 279 N C -0.252 175.197 175.510 -0.101 0.000 1.066 279 N CA 0.494 53.500 53.050 -0.075 0.000 0.895 279 N CB 0.471 38.931 38.487 -0.044 0.000 0.988 279 N HN -0.039 nan 8.380 nan 0.000 0.457 280 K N -0.214 120.100 120.400 -0.142 0.000 3.053 280 K HA -0.041 4.276 4.320 -0.005 0.000 0.230 280 K C -0.531 176.007 176.600 -0.102 0.000 1.316 280 K CA 0.315 56.485 56.287 -0.195 0.000 0.706 280 K CB -1.399 30.993 32.500 -0.180 0.000 2.114 280 K HN 0.237 nan 8.250 nan 0.000 0.560 281 E N 0.496 120.662 120.200 -0.058 0.000 2.502 281 E HA 0.007 4.354 4.350 -0.005 0.000 0.194 281 E C -0.072 176.542 176.600 0.022 0.000 1.062 281 E CA 0.280 56.677 56.400 -0.006 0.000 0.867 281 E CB 0.261 29.964 29.700 0.006 0.000 0.888 281 E HN 0.128 nan 8.360 nan 0.000 0.510 282 L N 0.895 122.120 121.223 0.003 0.000 2.404 282 L HA 0.235 4.572 4.340 -0.005 0.000 0.272 282 L C -0.917 175.966 176.870 0.021 0.000 0.980 282 L CA -0.669 54.219 54.840 0.080 0.000 0.836 282 L CB 1.302 43.474 42.059 0.189 0.000 1.238 282 L HN -0.035 nan 8.230 nan 0.000 0.408 283 H N 5.948 124.999 119.070 -0.032 0.000 2.652 283 H HA 0.219 4.772 4.556 -0.005 0.000 0.349 283 H C -1.852 173.535 175.328 0.098 0.000 1.099 283 H CA -1.099 54.907 56.048 -0.069 0.000 1.417 283 H CB 1.858 31.535 29.762 -0.142 0.000 1.457 283 H HN 0.494 nan 8.280 nan 0.000 0.568 284 P HA -0.293 nan 4.420 nan 0.000 0.222 284 P C 1.759 179.122 177.300 0.105 0.000 1.159 284 P CA 1.906 65.058 63.100 0.085 0.000 0.920 284 P CB 0.001 31.617 31.700 -0.139 0.000 0.793 285 M N -1.253 118.443 119.600 0.160 0.000 2.175 285 M HA -0.144 4.333 4.480 -0.005 0.000 0.264 285 M C 1.266 177.606 176.300 0.068 0.000 1.063 285 M CA 1.858 57.223 55.300 0.109 0.000 1.119 285 M CB -0.242 32.421 32.600 0.105 0.000 1.377 285 M HN -0.150 nan 8.290 nan 0.000 0.415 286 D N 0.206 120.656 120.400 0.082 0.000 2.162 286 D HA -0.121 4.516 4.640 -0.005 0.000 0.203 286 D C 2.051 178.400 176.300 0.081 0.000 0.967 286 D CA 0.801 54.842 54.000 0.069 0.000 0.840 286 D CB -0.165 40.677 40.800 0.069 0.000 0.972 286 D HN 0.382 nan 8.370 nan 0.000 0.482 287 L N 1.665 122.952 121.223 0.107 0.000 1.970 287 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 287 L C 2.215 179.106 176.870 0.034 0.000 1.071 287 L CA 1.694 56.577 54.840 0.071 0.000 0.751 287 L CB -0.268 41.824 42.059 0.056 0.000 0.889 287 L HN -0.054 nan 8.230 nan 0.000 0.432 288 K N -0.173 120.246 120.400 0.032 0.000 2.034 288 K HA -0.236 4.081 4.320 -0.005 0.000 0.214 288 K C 1.752 178.368 176.600 0.027 0.000 1.051 288 K CA 1.964 58.264 56.287 0.023 0.000 0.931 288 K CB -0.373 32.141 32.500 0.024 0.000 0.715 288 K HN 0.447 nan 8.250 nan 0.000 0.446 289 N N 0.714 119.434 118.700 0.034 0.000 2.120 289 N HA -0.147 4.591 4.740 -0.005 0.000 0.188 289 N C 1.763 177.291 175.510 0.030 0.000 1.024 289 N CA 1.437 54.506 53.050 0.031 0.000 0.852 289 N CB -0.397 38.112 38.487 0.036 0.000 1.003 289 N HN 0.240 nan 8.380 nan 0.000 0.424 290 A N 0.729 123.570 122.820 0.035 0.000 1.898 290 A HA -0.044 4.273 4.320 -0.005 0.000 0.216 290 A C 2.558 180.156 177.584 0.023 0.000 1.181 290 A CA 1.150 53.205 52.037 0.030 0.000 0.620 290 A CB -0.733 18.290 19.000 0.038 0.000 0.819 290 A HN 0.104 nan 8.150 nan 0.000 0.442 291 V N -0.240 119.690 119.914 0.027 0.000 2.307 291 V HA -0.203 3.914 4.120 -0.005 0.000 0.245 291 V C 3.071 179.181 176.094 0.026 0.000 1.045 291 V CA 1.870 64.188 62.300 0.030 0.000 1.024 291 V CB -1.071 30.771 31.823 0.031 0.000 0.651 291 V HN 0.609 nan 8.190 nan 0.000 0.449 292 A N -0.353 122.479 122.820 0.021 0.000 1.908 292 A HA -0.206 4.112 4.320 -0.005 0.000 0.218 292 A C 2.155 179.748 177.584 0.015 0.000 1.181 292 A CA 1.775 53.822 52.037 0.016 0.000 0.627 292 A CB -0.397 18.612 19.000 0.014 0.000 0.818 292 A HN 0.536 nan 8.150 nan 0.000 0.445 293 E N 0.043 120.254 120.200 0.017 0.000 2.107 293 E HA -0.108 4.239 4.350 -0.005 0.000 0.191 293 E C 1.913 178.521 176.600 0.014 0.000 0.982 293 E CA 0.965 57.374 56.400 0.015 0.000 0.809 293 E CB -0.324 29.386 29.700 0.017 0.000 0.756 293 E HN 0.647 nan 8.360 nan 0.000 0.459 294 E N 0.903 121.111 120.200 0.014 0.000 2.107 294 E HA -0.046 4.301 4.350 -0.005 0.000 0.191 294 E C 2.316 178.933 176.600 0.029 0.000 0.982 294 E CA 0.089 56.496 56.400 0.013 0.000 0.809 294 E CB -0.233 29.465 29.700 -0.004 0.000 0.756 294 E HN 0.216 nan 8.360 nan 0.000 0.459 295 L N 0.863 122.104 121.223 0.030 0.000 2.012 295 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 295 L C 2.445 179.323 176.870 0.014 0.000 1.073 295 L CA 1.212 56.068 54.840 0.026 0.000 0.748 295 L CB -0.336 41.727 42.059 0.006 0.000 0.891 295 L HN 0.113 nan 8.230 nan 0.000 0.431 296 I N 0.018 120.593 120.570 0.009 0.000 2.151 296 I HA -0.389 3.778 4.170 -0.005 0.000 0.243 296 I C 2.553 178.676 176.117 0.009 0.000 1.080 296 I CA 1.606 62.909 61.300 0.005 0.000 1.339 296 I CB -0.330 37.673 38.000 0.005 0.000 1.039 296 I HN 0.266 nan 8.210 nan 0.000 0.409 297 K N 0.331 120.740 120.400 0.016 0.000 2.097 297 K HA -0.134 4.183 4.320 -0.005 0.000 0.206 297 K C 2.094 178.712 176.600 0.031 0.000 1.049 297 K CA 1.162 57.461 56.287 0.020 0.000 0.933 297 K CB -0.123 32.389 32.500 0.020 0.000 0.717 297 K HN 0.238 nan 8.250 nan 0.000 0.442 298 I N 1.531 122.131 120.570 0.048 0.000 2.252 298 I HA -0.207 3.961 4.170 -0.005 0.000 0.245 298 I C 2.225 178.378 176.117 0.059 0.000 1.102 298 I CA 1.446 62.800 61.300 0.090 0.000 1.385 298 I CB -0.788 37.305 38.000 0.154 0.000 1.064 298 I HN 0.163 nan 8.210 nan 0.000 0.414 299 L N -0.037 121.191 121.223 0.008 0.000 2.217 299 L HA -0.115 4.223 4.340 -0.005 0.000 0.211 299 L C 2.438 179.277 176.870 -0.051 0.000 1.107 299 L CA 0.676 55.480 54.840 -0.061 0.000 0.783 299 L CB -0.529 41.486 42.059 -0.072 0.000 0.919 299 L HN 0.159 nan 8.230 nan 0.000 0.442 300 E N 0.299 120.487 120.200 -0.020 0.000 2.110 300 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 300 E C -0.413 176.177 176.600 -0.018 0.000 0.988 300 E CA 1.104 57.494 56.400 -0.017 0.000 0.804 300 E CB -1.478 28.220 29.700 -0.005 0.000 0.745 300 E HN 0.436 nan 8.360 nan 0.000 0.458 301 P HA -0.069 nan 4.420 nan 0.000 0.222 301 P C 1.505 178.787 177.300 -0.030 0.000 1.147 301 P CA 0.965 64.058 63.100 -0.010 0.000 0.790 301 P CB -0.056 31.648 31.700 0.006 0.000 0.780 302 I N -0.645 119.890 120.570 -0.058 0.000 2.277 302 I HA -0.100 4.067 4.170 -0.005 0.000 0.243 302 I C 2.841 178.913 176.117 -0.075 0.000 1.094 302 I CA 0.824 62.070 61.300 -0.091 0.000 1.393 302 I CB -0.392 37.502 38.000 -0.176 0.000 1.078 302 I HN -0.185 nan 8.210 nan 0.000 0.417 303 R N 1.588 122.050 120.500 -0.062 0.000 2.091 303 R HA -0.212 4.126 4.340 -0.005 0.000 0.238 303 R C 2.213 178.498 176.300 -0.025 0.000 1.136 303 R CA 1.646 57.723 56.100 -0.038 0.000 0.959 303 R CB -0.075 30.209 30.300 -0.027 0.000 0.856 303 R HN 0.259 nan 8.270 nan 0.000 0.437 304 K N 0.059 120.445 120.400 -0.023 0.000 1.991 304 K HA -0.192 4.125 4.320 -0.005 0.000 0.212 304 K C 2.330 178.920 176.600 -0.016 0.000 1.049 304 K CA 1.718 57.996 56.287 -0.015 0.000 0.932 304 K CB -0.268 32.225 32.500 -0.011 0.000 0.717 304 K HN 0.166 nan 8.250 nan 0.000 0.441 305 R N 0.995 121.482 120.500 -0.022 0.000 2.117 305 R HA -0.115 4.223 4.340 -0.005 0.000 0.243 305 R C 2.285 178.569 176.300 -0.027 0.000 1.143 305 R CA 1.246 57.331 56.100 -0.025 0.000 0.968 305 R CB -0.194 30.088 30.300 -0.031 0.000 0.863 305 R HN 0.170 nan 8.270 nan 0.000 0.444 306 L N 0.306 121.511 121.223 -0.029 0.000 2.217 306 L HA -0.030 4.307 4.340 -0.005 0.000 0.211 306 L C 1.112 177.985 176.870 0.005 0.000 1.107 306 L CA 0.448 55.281 54.840 -0.011 0.000 0.783 306 L CB -0.147 41.911 42.059 -0.001 0.000 0.919 306 L HN 0.148 nan 8.230 nan 0.000 0.442 307 L N 0.000 121.221 121.223 -0.004 0.000 2.949 307 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 307 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 307 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502