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 2cyb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDITEKLRLI TRNAEEVVTE EELRQLIETK EKPRAYVGYE PSGEIHLGHM DATA SEQUENCE MTVQKLMDLQ EAGFEIIVLL ADIHAYLNEK GTFEEIAEVA DYNKKVFIAL DATA SEQUENCE GLDESRAKFV LGSEYQLSRD YVLDVLKMAR ITTLNRARRS MDEVSRRKED DATA SEQUENCE PMVSQMIYPL MQALDIAHLG VDLAVGGIDQ RKIHMLAREN LPRLGYSSPV DATA SEQUENCE CLHTPILVGL DGQKMSSSKG NYISVRDPPE EVERKIRKAY CPAGVVEENP DATA SEQUENCE ILDIAKYHIL PRFGKIVVER DAXXXGDVEY ASFEELAEDF KSGQLHPLDL DATA SEQUENCE KIAVAKYLNM LLEDARKRLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.614 32.600 0.022 0.000 1.302 2 D N 1.459 121.869 120.400 0.016 0.000 2.451 2 D HA 0.282 4.923 4.640 0.003 0.000 0.259 2 D C 0.681 176.993 176.300 0.020 0.000 1.201 2 D CA -0.533 53.476 54.000 0.015 0.000 1.028 2 D CB 1.638 42.445 40.800 0.012 0.000 1.095 2 D HN 0.891 nan 8.370 nan 0.000 0.539 3 I N -0.146 120.435 120.570 0.018 0.000 2.264 3 I HA -0.293 3.878 4.170 0.003 0.000 0.248 3 I C 1.776 177.907 176.117 0.024 0.000 1.111 3 I CA 1.405 62.719 61.300 0.024 0.000 1.382 3 I CB -0.106 37.905 38.000 0.018 0.000 1.060 3 I HN 0.408 nan 8.210 nan 0.000 0.418 4 T N 0.681 115.247 114.554 0.019 0.000 2.708 4 T HA -0.173 4.179 4.350 0.003 0.000 0.266 4 T C 1.818 176.529 174.700 0.018 0.000 1.037 4 T CA 1.382 63.492 62.100 0.017 0.000 1.146 4 T CB -0.207 68.670 68.868 0.014 0.000 0.865 4 T HN 0.369 nan 8.240 nan 0.000 0.435 5 E N 1.180 121.392 120.200 0.019 0.000 2.106 5 E HA -0.060 4.291 4.350 0.003 0.000 0.192 5 E C 2.277 178.890 176.600 0.022 0.000 0.984 5 E CA 0.979 57.390 56.400 0.019 0.000 0.806 5 E CB -0.103 29.608 29.700 0.019 0.000 0.750 5 E HN 0.484 nan 8.360 nan 0.000 0.458 6 K N 0.320 120.738 120.400 0.031 0.000 2.026 6 K HA -0.075 4.247 4.320 0.003 0.000 0.208 6 K C 2.388 179.006 176.600 0.031 0.000 1.048 6 K CA 0.859 57.172 56.287 0.044 0.000 0.929 6 K CB -0.177 32.366 32.500 0.072 0.000 0.713 6 K HN 0.093 nan 8.250 nan 0.000 0.439 7 L N 0.621 121.861 121.223 0.028 0.000 2.093 7 L HA -0.172 4.170 4.340 0.003 0.000 0.208 7 L C 2.624 179.494 176.870 0.000 0.000 1.085 7 L CA 0.942 55.791 54.840 0.015 0.000 0.755 7 L CB -0.319 41.751 42.059 0.018 0.000 0.904 7 L HN 0.123 nan 8.230 nan 0.000 0.435 8 R N 0.844 121.347 120.500 0.005 0.000 2.073 8 R HA -0.151 4.191 4.340 0.003 0.000 0.234 8 R C 2.101 178.397 176.300 -0.006 0.000 1.134 8 R CA 1.669 57.770 56.100 0.002 0.000 0.952 8 R CB -0.887 29.418 30.300 0.009 0.000 0.850 8 R HN 0.259 nan 8.270 nan 0.000 0.433 9 L N -0.148 121.071 121.223 -0.006 0.000 2.017 9 L HA -0.125 4.216 4.340 0.003 0.000 0.208 9 L C 2.339 179.183 176.870 -0.043 0.000 1.073 9 L CA 1.600 56.431 54.840 -0.016 0.000 0.745 9 L CB -0.250 41.804 42.059 -0.009 0.000 0.894 9 L HN 0.280 nan 8.230 nan 0.000 0.432 10 I N -0.537 119.997 120.570 -0.059 0.000 2.179 10 I HA -0.289 3.883 4.170 0.003 0.000 0.242 10 I C 2.450 178.510 176.117 -0.095 0.000 1.088 10 I CA 1.927 63.159 61.300 -0.114 0.000 1.357 10 I CB -0.481 37.432 38.000 -0.146 0.000 1.051 10 I HN 0.403 nan 8.210 nan 0.000 0.409 11 T N -1.305 113.214 114.554 -0.059 0.000 3.088 11 T HA -0.066 4.286 4.350 0.003 0.000 0.259 11 T C 1.135 175.817 174.700 -0.029 0.000 1.122 11 T CA -0.237 61.836 62.100 -0.046 0.000 1.095 11 T CB -0.320 68.531 68.868 -0.028 0.000 0.930 11 T HN 0.195 nan 8.240 nan 0.000 0.508 12 R N 1.839 122.324 120.500 -0.026 0.000 2.504 12 R HA -0.040 4.301 4.340 0.003 0.000 0.291 12 R C -0.103 176.194 176.300 -0.005 0.000 0.974 12 R CA 0.514 56.604 56.100 -0.015 0.000 1.077 12 R CB -0.202 30.088 30.300 -0.016 0.000 0.926 12 R HN 0.260 nan 8.270 nan 0.000 0.407 13 N N 0.160 118.867 118.700 0.012 0.000 2.753 13 N HA -0.214 4.527 4.740 0.003 0.000 0.251 13 N C -1.126 174.427 175.510 0.072 0.000 1.097 13 N CA 1.447 54.550 53.050 0.089 0.000 0.786 13 N CB -1.270 37.321 38.487 0.173 0.000 1.137 13 N HN 0.683 nan 8.380 nan 0.000 0.566 14 A N 0.180 123.010 122.820 0.017 0.000 2.310 14 A HA 0.406 4.727 4.320 0.003 0.000 0.299 14 A C 1.279 178.873 177.584 0.017 0.000 1.147 14 A CA -0.007 52.028 52.037 -0.004 0.000 0.818 14 A CB 0.850 19.831 19.000 -0.031 0.000 1.096 14 A HN 0.292 nan 8.150 nan 0.000 0.495 15 E N 0.834 121.047 120.200 0.022 0.000 2.170 15 E HA -0.006 4.345 4.350 0.003 0.000 0.191 15 E C 0.417 177.044 176.600 0.046 0.000 0.981 15 E CA 0.920 57.342 56.400 0.036 0.000 0.830 15 E CB 0.161 29.880 29.700 0.032 0.000 0.775 15 E HN 0.754 nan 8.360 nan 0.000 0.470 16 E N -0.599 119.633 120.200 0.053 0.000 2.372 16 E HA 0.331 4.682 4.350 0.003 0.000 0.279 16 E C -1.892 174.689 176.600 -0.031 0.000 0.946 16 E CA -0.720 55.708 56.400 0.046 0.000 0.769 16 E CB 2.247 32.026 29.700 0.133 0.000 1.230 16 E HN -0.062 nan 8.360 nan 0.000 0.442 17 V N 3.402 123.291 119.914 -0.043 0.000 2.483 17 V HA 0.354 4.475 4.120 0.003 0.000 0.297 17 V C -0.669 175.384 176.094 -0.069 0.000 1.027 17 V CA -0.759 61.488 62.300 -0.089 0.000 0.855 17 V CB 1.705 33.491 31.823 -0.061 0.000 0.995 17 V HN 0.527 nan 8.190 nan 0.000 0.424 18 V N 4.682 124.532 119.914 -0.107 0.000 2.266 18 V HA 0.540 4.662 4.120 0.003 0.000 0.271 18 V C 0.340 176.405 176.094 -0.049 0.000 1.032 18 V CA -0.223 62.045 62.300 -0.054 0.000 0.806 18 V CB 1.118 32.922 31.823 -0.031 0.000 1.052 18 V HN 1.027 nan 8.190 nan 0.000 0.449 19 T N -0.475 114.063 114.554 -0.027 0.000 2.916 19 T HA 0.490 4.841 4.350 0.003 0.000 0.292 19 T C 0.729 175.421 174.700 -0.015 0.000 1.064 19 T CA -0.712 61.378 62.100 -0.016 0.000 1.011 19 T CB 2.326 71.192 68.868 -0.002 0.000 1.152 19 T HN 0.414 nan 8.240 nan 0.000 0.510 20 E N 0.339 120.533 120.200 -0.010 0.000 2.153 20 E HA -0.157 4.195 4.350 0.003 0.000 0.194 20 E C 1.676 178.278 176.600 0.003 0.000 0.988 20 E CA 1.364 57.761 56.400 -0.005 0.000 0.811 20 E CB -0.049 29.649 29.700 -0.003 0.000 0.746 20 E HN 0.730 nan 8.360 nan 0.000 0.466 21 E N 1.241 121.443 120.200 0.004 0.000 2.051 21 E HA -0.190 4.162 4.350 0.003 0.000 0.192 21 E C 1.825 178.429 176.600 0.007 0.000 0.991 21 E CA 1.183 57.586 56.400 0.006 0.000 0.799 21 E CB -0.123 29.580 29.700 0.005 0.000 0.748 21 E HN 0.303 nan 8.360 nan 0.000 0.449 22 E N 0.126 120.330 120.200 0.006 0.000 2.106 22 E HA -0.157 4.195 4.350 0.003 0.000 0.192 22 E C 1.976 178.587 176.600 0.018 0.000 0.984 22 E CA 0.623 57.028 56.400 0.007 0.000 0.806 22 E CB -0.107 29.595 29.700 0.003 0.000 0.750 22 E HN 0.096 nan 8.360 nan 0.000 0.458 23 L N 1.463 122.700 121.223 0.022 0.000 2.017 23 L HA -0.182 4.159 4.340 0.003 0.000 0.208 23 L C 2.380 179.286 176.870 0.059 0.000 1.073 23 L CA 1.785 56.656 54.840 0.051 0.000 0.745 23 L CB -0.332 41.746 42.059 0.032 0.000 0.894 23 L HN -0.065 nan 8.230 nan 0.000 0.432 24 R N -1.041 119.480 120.500 0.035 0.000 2.083 24 R HA -0.248 4.093 4.340 0.003 0.000 0.237 24 R C 2.381 178.694 176.300 0.021 0.000 1.137 24 R CA 1.884 58.002 56.100 0.030 0.000 0.951 24 R CB -0.315 29.996 30.300 0.019 0.000 0.851 24 R HN 0.438 nan 8.270 nan 0.000 0.434 25 Q N 0.605 120.413 119.800 0.013 0.000 2.084 25 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 25 Q C 1.972 177.967 176.000 -0.007 0.000 0.978 25 Q CA 1.542 57.346 55.803 0.001 0.000 0.844 25 Q CB -0.355 28.383 28.738 0.000 0.000 0.898 25 Q HN 0.376 nan 8.270 nan 0.000 0.426 26 L N -0.267 120.957 121.223 0.002 0.000 2.017 26 L HA -0.099 4.243 4.340 0.003 0.000 0.208 26 L C 1.936 178.770 176.870 -0.060 0.000 1.073 26 L CA 1.762 56.590 54.840 -0.021 0.000 0.745 26 L CB -0.518 41.552 42.059 0.019 0.000 0.894 26 L HN 0.359 nan 8.230 nan 0.000 0.432 27 I N -0.625 119.934 120.570 -0.019 0.000 2.315 27 I HA -0.236 3.936 4.170 0.003 0.000 0.248 27 I C 2.249 178.339 176.117 -0.045 0.000 1.117 27 I CA 1.285 62.560 61.300 -0.041 0.000 1.404 27 I CB -0.390 37.643 38.000 0.054 0.000 1.071 27 I HN 0.345 nan 8.210 nan 0.000 0.419 28 E N 0.041 120.228 120.200 -0.023 0.000 2.347 28 E HA -0.142 4.210 4.350 0.003 0.000 0.196 28 E C 1.922 178.502 176.600 -0.034 0.000 1.008 28 E CA 1.625 58.012 56.400 -0.022 0.000 0.852 28 E CB 0.082 29.776 29.700 -0.010 0.000 0.783 28 E HN 0.601 nan 8.360 nan 0.000 0.505 29 T N -2.202 112.325 114.554 -0.044 0.000 2.969 29 T HA 0.131 4.483 4.350 0.003 0.000 0.250 29 T C 0.670 175.331 174.700 -0.064 0.000 1.021 29 T CA -0.304 61.768 62.100 -0.046 0.000 1.003 29 T CB 0.358 69.204 68.868 -0.038 0.000 1.040 29 T HN -0.172 nan 8.240 nan 0.000 0.492 30 K N 1.035 121.379 120.400 -0.093 0.000 2.244 30 K HA 0.366 4.687 4.320 0.003 0.000 0.260 30 K C 0.941 177.457 176.600 -0.140 0.000 0.951 30 K CA -0.402 55.815 56.287 -0.117 0.000 0.826 30 K CB 1.857 34.269 32.500 -0.146 0.000 1.108 30 K HN -0.056 nan 8.250 nan 0.000 0.433 31 E N 3.740 123.872 120.200 -0.113 0.000 2.031 31 E HA -0.179 4.173 4.350 0.003 0.000 0.193 31 E C -0.214 176.303 176.600 -0.138 0.000 0.994 31 E CA 1.735 58.072 56.400 -0.104 0.000 0.800 31 E CB 0.202 29.857 29.700 -0.075 0.000 0.752 31 E HN 0.438 nan 8.360 nan 0.000 0.447 32 K N 0.846 121.152 120.400 -0.156 0.000 2.679 32 K HA 0.261 4.583 4.320 0.003 0.000 0.188 32 K C -2.608 173.840 176.600 -0.253 0.000 1.055 32 K CA -2.287 53.891 56.287 -0.181 0.000 1.006 32 K CB 1.046 33.481 32.500 -0.109 0.000 1.317 32 K HN 0.068 nan 8.250 nan 0.000 0.584 33 P HA 0.014 nan 4.420 nan 0.000 0.269 33 P C -1.020 176.067 177.300 -0.355 0.000 1.215 33 P CA -0.183 62.597 63.100 -0.533 0.000 0.780 33 P CB 0.825 31.893 31.700 -1.053 0.000 0.898 34 R N 1.086 121.529 120.500 -0.095 0.000 2.562 34 R HA 0.697 5.039 4.340 0.003 0.000 0.298 34 R C -1.191 175.240 176.300 0.218 0.000 0.961 34 R CA -0.648 55.491 56.100 0.065 0.000 0.881 34 R CB 1.363 31.652 30.300 -0.018 0.000 1.159 34 R HN 0.601 nan 8.270 nan 0.000 0.450 35 A N 3.480 126.456 122.820 0.260 0.000 2.423 35 A HA 0.695 5.017 4.320 0.003 0.000 0.304 35 A C -1.735 175.951 177.584 0.171 0.000 1.104 35 A CA -0.714 51.438 52.037 0.192 0.000 0.757 35 A CB 1.158 20.197 19.000 0.066 0.000 1.313 35 A HN 0.846 nan 8.150 nan 0.000 0.423 36 Y N -1.490 118.762 120.300 -0.081 0.000 2.670 36 Y HA 0.769 5.321 4.550 0.002 0.000 0.334 36 Y C -1.739 174.072 175.900 -0.149 0.000 1.185 36 Y CA -1.321 56.710 58.100 -0.115 0.000 1.053 36 Y CB 1.208 39.608 38.460 -0.099 0.000 1.298 36 Y HN 0.581 nan 8.280 nan 0.000 0.459 37 V N 1.445 120.970 119.914 -0.649 0.000 2.808 37 V HA 0.759 4.880 4.120 0.003 0.000 0.308 37 V C -0.154 175.388 176.094 -0.919 0.000 1.099 37 V CA -0.302 61.442 62.300 -0.927 0.000 0.920 37 V CB 1.814 33.206 31.823 -0.719 0.000 1.014 37 V HN 1.133 nan 8.190 nan 0.000 0.425 38 G N 2.203 110.444 108.800 -0.931 0.000 2.388 38 G HA2 0.701 4.663 3.960 0.003 0.000 0.330 38 G HA3 0.701 4.663 3.960 0.003 0.000 0.330 38 G C -1.800 172.779 174.900 -0.536 0.000 1.142 38 G CA -0.361 44.452 45.100 -0.478 0.000 0.908 38 G HN 0.512 nan 8.290 nan 0.000 0.473 39 Y N 0.137 120.437 120.300 -0.001 0.000 2.406 39 Y HA 0.310 4.862 4.550 0.002 0.000 0.340 39 Y C 0.361 176.344 175.900 0.139 0.000 0.975 39 Y CA -0.888 57.273 58.100 0.103 0.000 1.056 39 Y CB 2.153 40.751 38.460 0.229 0.000 1.210 39 Y HN 0.486 nan 8.280 nan 0.000 0.448 40 E N 4.916 125.295 120.200 0.299 0.000 2.290 40 E HA 0.177 4.529 4.350 0.003 0.000 0.277 40 E C -2.437 174.319 176.600 0.260 0.000 1.035 40 E CA -1.918 54.637 56.400 0.258 0.000 0.873 40 E CB 0.498 30.347 29.700 0.249 0.000 1.029 40 E HN 0.282 nan 8.360 nan 0.000 0.419 41 P HA -0.093 nan 4.420 nan 0.000 0.262 41 P C -1.036 176.343 177.300 0.132 0.000 1.182 41 P CA 0.473 63.674 63.100 0.168 0.000 0.761 41 P CB 0.533 32.324 31.700 0.152 0.000 0.795 42 S N 1.081 116.829 115.700 0.080 0.000 2.536 42 S HA 0.556 5.027 4.470 0.003 0.000 0.287 42 S C 1.329 175.963 174.600 0.057 0.000 1.101 42 S CA -0.367 57.875 58.200 0.070 0.000 0.950 42 S CB 1.795 65.053 63.200 0.095 0.000 1.056 42 S HN 0.420 nan 8.310 nan 0.000 0.481 43 G N 0.599 109.442 108.800 0.071 0.000 2.448 43 G HA2 0.042 4.004 3.960 0.003 0.000 0.219 43 G HA3 0.042 4.004 3.960 0.003 0.000 0.219 43 G C 0.206 175.171 174.900 0.108 0.000 1.127 43 G CA 0.464 45.603 45.100 0.065 0.000 0.766 43 G HN 0.757 nan 8.290 nan 0.000 0.552 44 E N 0.042 120.296 120.200 0.090 0.000 2.191 44 E HA 0.363 4.714 4.350 0.003 0.000 0.263 44 E C -0.947 175.631 176.600 -0.036 0.000 0.881 44 E CA -0.763 55.703 56.400 0.108 0.000 0.757 44 E CB 1.971 31.798 29.700 0.212 0.000 1.147 44 E HN -0.077 nan 8.360 nan 0.000 0.414 45 I N 4.161 124.629 120.570 -0.169 0.000 2.353 45 I HA 0.252 4.424 4.170 0.003 0.000 0.293 45 I C 0.147 176.229 176.117 -0.057 0.000 0.992 45 I CA -0.351 60.657 61.300 -0.487 0.000 1.268 45 I CB 0.203 37.811 38.000 -0.654 0.000 1.387 45 I HN 0.651 nan 8.210 nan 0.000 0.478 46 H N 4.076 123.318 119.070 0.287 0.000 2.949 46 H HA 0.535 5.093 4.556 0.002 0.000 0.310 46 H C 0.488 175.941 175.328 0.210 0.000 1.405 46 H CA -0.944 55.244 56.048 0.233 0.000 1.253 46 H CB 0.534 30.426 29.762 0.216 0.000 1.932 46 H HN 0.272 nan 8.280 nan 0.000 0.602 47 L N -0.122 121.334 121.223 0.387 0.000 2.189 47 L HA -0.120 4.221 4.340 0.003 0.000 0.214 47 L C 2.362 179.459 176.870 0.379 0.000 1.097 47 L CA 1.650 56.622 54.840 0.220 0.000 0.764 47 L CB -0.774 41.301 42.059 0.027 0.000 0.900 47 L HN 0.970 nan 8.230 nan 0.000 0.436 48 G N -0.972 108.142 108.800 0.524 0.000 2.418 48 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 48 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 48 G C 1.149 176.109 174.900 0.100 0.000 1.158 48 G CA 0.693 45.954 45.100 0.268 0.000 0.771 48 G HN 0.429 nan 8.290 nan 0.000 0.545 49 H N -0.175 118.945 119.070 0.083 0.000 2.389 49 H HA 0.145 4.703 4.556 0.002 0.000 0.299 49 H C 2.653 178.100 175.328 0.198 0.000 1.081 49 H CA 1.292 57.412 56.048 0.121 0.000 1.345 49 H CB -0.125 29.617 29.762 -0.034 0.000 1.393 49 H HN 0.267 nan 8.280 nan 0.000 0.520 50 M N -0.479 119.320 119.600 0.331 0.000 2.358 50 M HA -0.142 4.339 4.480 0.003 0.000 0.264 50 M C 2.123 178.596 176.300 0.290 0.000 1.064 50 M CA 1.071 56.566 55.300 0.325 0.000 1.093 50 M CB -0.094 32.706 32.600 0.334 0.000 1.401 50 M HN 0.298 nan 8.290 nan 0.000 0.440 51 M N 0.614 120.354 119.600 0.234 0.000 2.067 51 M HA -0.155 4.326 4.480 0.003 0.000 0.260 51 M C 2.241 178.538 176.300 -0.006 0.000 1.069 51 M CA 2.225 57.525 55.300 0.000 0.000 1.117 51 M CB -0.344 32.207 32.600 -0.082 0.000 1.334 51 M HN 0.321 nan 8.290 nan 0.000 0.407 52 T N -2.807 111.783 114.554 0.060 0.000 3.023 52 T HA 0.020 4.371 4.350 0.003 0.000 0.266 52 T C 1.750 176.486 174.700 0.060 0.000 1.093 52 T CA 0.977 63.097 62.100 0.033 0.000 1.129 52 T CB -0.962 67.918 68.868 0.020 0.000 0.899 52 T HN 0.227 nan 8.240 nan 0.000 0.491 53 V N 1.757 121.748 119.914 0.128 0.000 2.307 53 V HA -0.152 3.970 4.120 0.003 0.000 0.245 53 V C 2.954 179.076 176.094 0.046 0.000 1.045 53 V CA 2.025 64.379 62.300 0.090 0.000 1.024 53 V CB -0.787 31.132 31.823 0.160 0.000 0.651 53 V HN 0.433 nan 8.190 nan 0.000 0.449 54 Q N 0.683 120.516 119.800 0.055 0.000 2.124 54 Q HA -0.236 4.105 4.340 0.003 0.000 0.202 54 Q C 2.066 178.055 176.000 -0.019 0.000 0.977 54 Q CA 1.970 57.786 55.803 0.023 0.000 0.850 54 Q CB -0.381 28.365 28.738 0.014 0.000 0.901 54 Q HN 0.474 nan 8.270 nan 0.000 0.429 55 K N -0.119 120.258 120.400 -0.040 0.000 2.097 55 K HA -0.022 4.299 4.320 0.003 0.000 0.205 55 K C 1.846 178.388 176.600 -0.097 0.000 1.050 55 K CA 1.234 57.475 56.287 -0.076 0.000 0.938 55 K CB -0.462 31.982 32.500 -0.094 0.000 0.718 55 K HN 0.371 nan 8.250 nan 0.000 0.442 56 L N -0.119 121.055 121.223 -0.082 0.000 2.083 56 L HA -0.133 4.208 4.340 0.003 0.000 0.209 56 L C 2.468 179.298 176.870 -0.067 0.000 1.083 56 L CA 1.274 56.059 54.840 -0.093 0.000 0.752 56 L CB -0.357 41.648 42.059 -0.090 0.000 0.899 56 L HN 0.234 nan 8.230 nan 0.000 0.433 57 M N -0.608 118.967 119.600 -0.041 0.000 2.117 57 M HA -0.208 4.274 4.480 0.003 0.000 0.262 57 M C 1.758 178.040 176.300 -0.030 0.000 1.065 57 M CA 1.526 56.813 55.300 -0.023 0.000 1.114 57 M CB -0.537 32.059 32.600 -0.007 0.000 1.361 57 M HN 0.200 nan 8.290 nan 0.000 0.408 58 D N 0.794 121.166 120.400 -0.046 0.000 2.097 58 D HA -0.107 4.535 4.640 0.003 0.000 0.195 58 D C 2.085 178.341 176.300 -0.074 0.000 0.989 58 D CA 1.273 55.242 54.000 -0.053 0.000 0.827 58 D CB -0.403 40.357 40.800 -0.067 0.000 0.966 58 D HN 0.322 nan 8.370 nan 0.000 0.456 59 L N 0.581 121.722 121.223 -0.136 0.000 2.083 59 L HA -0.171 4.171 4.340 0.003 0.000 0.209 59 L C 2.569 179.432 176.870 -0.012 0.000 1.083 59 L CA 0.961 55.668 54.840 -0.222 0.000 0.752 59 L CB -0.289 41.532 42.059 -0.397 0.000 0.899 59 L HN 0.010 nan 8.230 nan 0.000 0.433 60 Q N 0.419 120.223 119.800 0.007 0.000 2.079 60 Q HA -0.273 4.069 4.340 0.003 0.000 0.200 60 Q C 2.006 178.040 176.000 0.058 0.000 0.974 60 Q CA 1.826 57.663 55.803 0.055 0.000 0.840 60 Q CB -0.015 28.736 28.738 0.021 0.000 0.898 60 Q HN 0.570 nan 8.270 nan 0.000 0.430 61 E N -0.618 119.601 120.200 0.031 0.000 2.204 61 E HA -0.123 4.228 4.350 0.003 0.000 0.195 61 E C 1.217 177.847 176.600 0.051 0.000 0.990 61 E CA 0.904 57.322 56.400 0.031 0.000 0.821 61 E CB -0.004 29.705 29.700 0.014 0.000 0.750 61 E HN 0.343 nan 8.360 nan 0.000 0.477 62 A N -0.260 122.606 122.820 0.077 0.000 2.238 62 A HA 0.287 4.609 4.320 0.003 0.000 0.208 62 A C 1.572 179.269 177.584 0.188 0.000 1.177 62 A CA 0.812 52.923 52.037 0.124 0.000 0.804 62 A CB -0.209 18.868 19.000 0.128 0.000 0.823 62 A HN 0.460 nan 8.150 nan 0.000 0.482 63 G N -2.161 106.735 108.800 0.160 0.000 2.176 63 G HA2 -0.211 3.751 3.960 0.003 0.000 0.232 63 G HA3 -0.211 3.751 3.960 0.003 0.000 0.232 63 G C -0.059 174.902 174.900 0.101 0.000 0.986 63 G CA -0.057 45.104 45.100 0.102 0.000 0.643 63 G HN 0.258 nan 8.290 nan 0.000 0.522 64 F N 1.417 121.353 119.950 -0.024 0.000 2.382 64 F HA 0.554 5.083 4.527 0.002 0.000 0.331 64 F C 0.895 176.675 175.800 -0.032 0.000 1.121 64 F CA -0.518 57.465 58.000 -0.029 0.000 1.183 64 F CB 1.035 40.015 39.000 -0.032 0.000 1.207 64 F HN 0.206 nan 8.300 nan 0.000 0.555 65 E N 3.573 123.843 120.200 0.116 0.000 2.283 65 E HA 0.469 4.820 4.350 0.003 0.000 0.278 65 E C -1.037 175.615 176.600 0.085 0.000 1.027 65 E CA -0.524 55.910 56.400 0.057 0.000 0.843 65 E CB 0.711 30.412 29.700 0.002 0.000 1.062 65 E HN 0.550 nan 8.360 nan 0.000 0.401 66 I N 2.063 122.651 120.570 0.030 0.000 2.474 66 I HA 0.526 4.697 4.170 0.003 0.000 0.294 66 I C -0.767 175.311 176.117 -0.066 0.000 1.005 66 I CA -1.036 60.262 61.300 -0.004 0.000 1.113 66 I CB 1.472 39.450 38.000 -0.036 0.000 1.289 66 I HN 0.430 nan 8.210 nan 0.000 0.436 67 I N 5.843 126.385 120.570 -0.046 0.000 2.474 67 I HA 0.443 4.615 4.170 0.003 0.000 0.294 67 I C -0.673 175.376 176.117 -0.112 0.000 1.005 67 I CA -1.116 60.136 61.300 -0.079 0.000 1.113 67 I CB 2.387 40.387 38.000 -0.000 0.000 1.289 67 I HN 0.361 nan 8.210 nan 0.000 0.436 68 V N 6.657 126.406 119.914 -0.275 0.000 2.334 68 V HA 0.274 4.396 4.120 0.003 0.000 0.281 68 V C -0.313 175.778 176.094 -0.006 0.000 1.016 68 V CA -0.614 61.538 62.300 -0.247 0.000 0.832 68 V CB 1.625 33.077 31.823 -0.618 0.000 0.999 68 V HN 0.395 nan 8.190 nan 0.000 0.439 69 L N 7.174 128.470 121.223 0.122 0.000 2.260 69 L HA 0.504 4.845 4.340 0.003 0.000 0.289 69 L C -0.364 176.650 176.870 0.240 0.000 1.057 69 L CA 0.229 55.197 54.840 0.214 0.000 0.811 69 L CB 0.822 43.062 42.059 0.302 0.000 1.184 69 L HN 0.533 nan 8.230 nan 0.000 0.429 70 L N 6.642 128.028 121.223 0.272 0.000 2.282 70 L HA 0.412 4.753 4.340 0.003 0.000 0.287 70 L C 0.709 177.706 176.870 0.213 0.000 1.075 70 L CA -0.387 54.624 54.840 0.285 0.000 0.839 70 L CB 0.832 43.059 42.059 0.280 0.000 1.219 70 L HN 0.849 nan 8.230 nan 0.000 0.434 71 A N 2.231 125.171 122.820 0.198 0.000 3.037 71 A HA 0.097 4.418 4.320 0.003 0.000 0.272 71 A C 1.246 178.951 177.584 0.202 0.000 1.723 71 A CA -0.550 51.588 52.037 0.169 0.000 1.413 71 A CB -0.471 18.560 19.000 0.052 0.000 1.112 71 A HN 0.800 nan 8.150 nan 0.000 0.606 72 D N 1.435 121.938 120.400 0.173 0.000 2.117 72 D HA -0.213 4.429 4.640 0.003 0.000 0.197 72 D C 1.409 177.832 176.300 0.205 0.000 0.987 72 D CA 0.948 55.056 54.000 0.181 0.000 0.829 72 D CB -0.240 40.657 40.800 0.161 0.000 0.961 72 D HN 0.396 nan 8.370 nan 0.000 0.460 73 I N 0.973 121.643 120.570 0.166 0.000 2.252 73 I HA -0.196 3.975 4.170 0.003 0.000 0.245 73 I C 2.265 178.457 176.117 0.125 0.000 1.102 73 I CA 1.098 62.497 61.300 0.164 0.000 1.385 73 I CB -1.425 36.587 38.000 0.019 0.000 1.064 73 I HN 0.075 nan 8.210 nan 0.000 0.414 74 H N 0.938 120.035 119.070 0.045 0.000 2.353 74 H HA -0.054 4.504 4.556 0.003 0.000 0.300 74 H C 2.295 177.743 175.328 0.200 0.000 1.090 74 H CA 1.852 57.889 56.048 -0.017 0.000 1.327 74 H CB -0.114 29.484 29.762 -0.272 0.000 1.383 74 H HN 0.334 nan 8.280 nan 0.000 0.508 75 A N 0.048 123.041 122.820 0.289 0.000 1.933 75 A HA -0.244 4.078 4.320 0.003 0.000 0.218 75 A C 2.146 179.810 177.584 0.135 0.000 1.175 75 A CA 1.680 53.851 52.037 0.222 0.000 0.628 75 A CB -1.005 18.105 19.000 0.184 0.000 0.814 75 A HN 0.592 nan 8.150 nan 0.000 0.444 76 Y N 0.540 120.828 120.300 -0.020 0.000 2.181 76 Y HA -0.126 4.425 4.550 0.002 0.000 0.288 76 Y C 1.901 177.744 175.900 -0.094 0.000 1.146 76 Y CA 1.840 59.828 58.100 -0.187 0.000 1.164 76 Y CB -0.256 37.927 38.460 -0.462 0.000 0.982 76 Y HN 0.209 nan 8.280 nan 0.000 0.515 77 L N 0.132 121.389 121.223 0.056 0.000 2.201 77 L HA -0.184 4.158 4.340 0.003 0.000 0.212 77 L C 1.338 178.212 176.870 0.007 0.000 1.105 77 L CA 1.311 56.171 54.840 0.033 0.000 0.775 77 L CB -0.504 41.656 42.059 0.168 0.000 0.913 77 L HN 0.185 nan 8.230 nan 0.000 0.440 78 N N 0.695 119.442 118.700 0.078 0.000 2.327 78 N HA -0.000 4.741 4.740 0.003 0.000 0.231 78 N C -0.340 175.131 175.510 -0.064 0.000 1.130 78 N CA 0.000 53.052 53.050 0.004 0.000 0.845 78 N CB -0.127 38.400 38.487 0.065 0.000 1.073 78 N HN 0.182 nan 8.380 nan 0.000 0.496 79 E N -0.537 119.572 120.200 -0.152 0.000 2.360 79 E HA -0.241 4.111 4.350 0.003 0.000 0.238 79 E C 0.017 176.548 176.600 -0.115 0.000 1.186 79 E CA 0.230 56.519 56.400 -0.184 0.000 0.719 79 E CB -0.639 28.976 29.700 -0.141 0.000 1.236 79 E HN 0.266 nan 8.360 nan 0.000 0.386 80 K N -0.046 120.305 120.400 -0.081 0.000 2.404 80 K HA 0.199 4.521 4.320 0.003 0.000 0.194 80 K C 0.897 177.482 176.600 -0.026 0.000 1.023 80 K CA 0.954 57.228 56.287 -0.021 0.000 1.094 80 K CB 1.081 33.604 32.500 0.038 0.000 0.841 80 K HN 0.491 nan 8.250 nan 0.000 0.523 81 G N 0.346 109.101 108.800 -0.074 0.000 2.334 81 G HA2 -0.154 3.807 3.960 0.003 0.000 0.315 81 G HA3 -0.154 3.807 3.960 0.003 0.000 0.315 81 G C -0.525 174.361 174.900 -0.022 0.000 1.284 81 G CA -0.477 44.599 45.100 -0.040 0.000 0.985 81 G HN 0.071 nan 8.290 nan 0.000 0.504 82 T N -1.626 112.946 114.554 0.030 0.000 2.828 82 T HA 0.535 4.887 4.350 0.003 0.000 0.290 82 T C 1.307 176.052 174.700 0.075 0.000 1.019 82 T CA 0.507 62.655 62.100 0.081 0.000 1.031 82 T CB 0.758 69.685 68.868 0.098 0.000 1.001 82 T HN 0.533 nan 8.240 nan 0.000 0.531 83 F N 0.060 120.085 119.950 0.125 0.000 2.171 83 F HA 0.004 4.532 4.527 0.002 0.000 0.300 83 F C 2.767 178.585 175.800 0.029 0.000 1.090 83 F CA 1.694 59.707 58.000 0.021 0.000 1.293 83 F CB -0.268 38.661 39.000 -0.118 0.000 1.013 83 F HN 0.825 nan 8.300 nan 0.000 0.486 84 E N 0.788 121.113 120.200 0.208 0.000 2.058 84 E HA -0.249 4.103 4.350 0.003 0.000 0.194 84 E C 1.908 178.563 176.600 0.092 0.000 0.997 84 E CA 1.785 58.258 56.400 0.122 0.000 0.801 84 E CB -0.116 29.638 29.700 0.091 0.000 0.746 84 E HN 0.523 nan 8.360 nan 0.000 0.450 85 E N 0.377 120.626 120.200 0.082 0.000 2.072 85 E HA -0.170 4.182 4.350 0.003 0.000 0.191 85 E C 2.301 178.942 176.600 0.069 0.000 0.985 85 E CA 1.246 57.681 56.400 0.058 0.000 0.801 85 E CB -0.149 29.576 29.700 0.043 0.000 0.750 85 E HN 0.391 nan 8.360 nan 0.000 0.452 86 I N 1.381 122.006 120.570 0.091 0.000 2.286 86 I HA -0.256 3.915 4.170 0.003 0.000 0.248 86 I C 2.559 178.745 176.117 0.115 0.000 1.115 86 I CA 0.824 62.188 61.300 0.106 0.000 1.392 86 I CB -0.300 37.775 38.000 0.125 0.000 1.065 86 I HN 0.085 nan 8.210 nan 0.000 0.418 87 A N 0.176 123.067 122.820 0.118 0.000 1.902 87 A HA -0.223 4.099 4.320 0.003 0.000 0.217 87 A C 2.331 179.962 177.584 0.078 0.000 1.181 87 A CA 1.573 53.669 52.037 0.099 0.000 0.623 87 A CB -0.435 18.618 19.000 0.089 0.000 0.818 87 A HN 0.318 nan 8.150 nan 0.000 0.443 88 E N -0.071 120.169 120.200 0.067 0.000 2.072 88 E HA -0.099 4.253 4.350 0.003 0.000 0.191 88 E C 2.186 178.830 176.600 0.074 0.000 0.985 88 E CA 1.325 57.756 56.400 0.052 0.000 0.801 88 E CB -0.291 29.425 29.700 0.028 0.000 0.750 88 E HN 0.350 nan 8.360 nan 0.000 0.452 89 V N 1.291 121.253 119.914 0.080 0.000 2.427 89 V HA -0.238 3.883 4.120 0.003 0.000 0.248 89 V C 2.500 178.673 176.094 0.131 0.000 1.051 89 V CA 1.637 64.006 62.300 0.116 0.000 1.048 89 V CB -0.870 31.010 31.823 0.095 0.000 0.666 89 V HN 0.250 nan 8.190 nan 0.000 0.456 90 A N 0.141 123.026 122.820 0.109 0.000 1.883 90 A HA -0.269 4.053 4.320 0.003 0.000 0.217 90 A C 2.003 179.629 177.584 0.070 0.000 1.186 90 A CA 2.133 54.233 52.037 0.106 0.000 0.624 90 A CB -0.672 18.398 19.000 0.117 0.000 0.822 90 A HN 0.525 nan 8.150 nan 0.000 0.444 91 D N -1.659 118.779 120.400 0.064 0.000 2.123 91 D HA -0.171 4.470 4.640 0.003 0.000 0.196 91 D C 1.704 178.019 176.300 0.024 0.000 0.992 91 D CA 1.714 55.732 54.000 0.030 0.000 0.833 91 D CB -0.521 40.302 40.800 0.039 0.000 0.954 91 D HN 0.605 nan 8.370 nan 0.000 0.455 92 Y N 1.874 122.133 120.300 -0.069 0.000 2.145 92 Y HA -0.161 4.390 4.550 0.002 0.000 0.286 92 Y C 1.826 177.626 175.900 -0.166 0.000 1.145 92 Y CA 1.654 59.691 58.100 -0.104 0.000 1.148 92 Y CB -0.627 37.778 38.460 -0.092 0.000 0.981 92 Y HN -0.017 nan 8.280 nan 0.000 0.507 93 N N 0.059 118.578 118.700 -0.302 0.000 2.104 93 N HA -0.244 4.498 4.740 0.003 0.000 0.190 93 N C 1.939 177.208 175.510 -0.402 0.000 1.024 93 N CA 1.302 54.037 53.050 -0.526 0.000 0.853 93 N CB -0.242 38.104 38.487 -0.235 0.000 1.008 93 N HN 0.354 nan 8.380 nan 0.000 0.424 94 K N 1.834 122.129 120.400 -0.174 0.000 2.032 94 K HA -0.151 4.171 4.320 0.003 0.000 0.209 94 K C 1.700 178.095 176.600 -0.341 0.000 1.048 94 K CA 1.338 57.479 56.287 -0.243 0.000 0.927 94 K CB 0.117 32.426 32.500 -0.319 0.000 0.712 94 K HN 0.061 nan 8.250 nan 0.000 0.441 95 K N 0.146 120.364 120.400 -0.304 0.000 2.097 95 K HA -0.107 4.215 4.320 0.003 0.000 0.206 95 K C 2.016 178.443 176.600 -0.287 0.000 1.049 95 K CA 1.438 57.571 56.287 -0.256 0.000 0.933 95 K CB -0.032 32.361 32.500 -0.178 0.000 0.717 95 K HN 0.005 nan 8.250 nan 0.000 0.442 96 V N 0.799 120.422 119.914 -0.485 0.000 2.307 96 V HA -0.214 3.907 4.120 0.003 0.000 0.245 96 V C 1.973 177.879 176.094 -0.312 0.000 1.045 96 V CA 1.640 63.635 62.300 -0.508 0.000 1.024 96 V CB -0.524 30.789 31.823 -0.849 0.000 0.651 96 V HN 0.132 nan 8.190 nan 0.000 0.449 97 F N -0.118 119.722 119.950 -0.183 0.000 2.134 97 F HA -0.112 4.417 4.527 0.002 0.000 0.299 97 F C 2.175 178.008 175.800 0.055 0.000 1.097 97 F CA 1.201 59.183 58.000 -0.031 0.000 1.264 97 F CB -0.773 38.308 39.000 0.134 0.000 1.001 97 F HN 0.071 nan 8.300 nan 0.000 0.479 98 I N -0.329 120.345 120.570 0.174 0.000 2.226 98 I HA -0.312 3.860 4.170 0.003 0.000 0.245 98 I C 2.582 178.733 176.117 0.058 0.000 1.100 98 I CA 1.279 62.647 61.300 0.112 0.000 1.374 98 I CB -0.723 37.254 38.000 -0.039 0.000 1.057 98 I HN 0.084 nan 8.210 nan 0.000 0.413 99 A N 0.519 123.336 122.820 -0.006 0.000 1.972 99 A HA -0.121 4.200 4.320 0.003 0.000 0.219 99 A C 2.200 179.792 177.584 0.013 0.000 1.169 99 A CA 1.264 53.293 52.037 -0.014 0.000 0.635 99 A CB -0.729 18.236 19.000 -0.058 0.000 0.810 99 A HN 0.428 nan 8.150 nan 0.000 0.446 100 L N -1.791 119.454 121.223 0.036 0.000 2.552 100 L HA 0.142 4.484 4.340 0.003 0.000 0.227 100 L C 1.756 178.672 176.870 0.076 0.000 1.146 100 L CA 0.693 55.571 54.840 0.063 0.000 0.858 100 L CB 0.007 42.124 42.059 0.097 0.000 0.969 100 L HN 0.607 nan 8.230 nan 0.000 0.451 101 G N -0.697 108.152 108.800 0.081 0.000 2.296 101 G HA2 -0.190 3.772 3.960 0.003 0.000 0.188 101 G HA3 -0.190 3.772 3.960 0.003 0.000 0.188 101 G C 0.313 175.266 174.900 0.088 0.000 1.000 101 G CA -0.582 44.558 45.100 0.067 0.000 0.672 101 G HN 0.109 nan 8.290 nan 0.000 0.483 102 L N 3.275 124.583 121.223 0.141 0.000 2.796 102 L HA 0.305 4.647 4.340 0.003 0.000 0.235 102 L C 0.319 177.344 176.870 0.259 0.000 1.344 102 L CA -0.476 54.455 54.840 0.151 0.000 1.245 102 L CB -0.528 41.614 42.059 0.139 0.000 1.556 102 L HN 0.385 nan 8.230 nan 0.000 0.423 103 D N -1.681 118.824 120.400 0.174 0.000 2.362 103 D HA -0.035 4.606 4.640 0.003 0.000 0.242 103 D C 0.843 177.273 176.300 0.217 0.000 1.132 103 D CA -0.455 53.652 54.000 0.178 0.000 0.907 103 D CB 0.818 41.674 40.800 0.093 0.000 1.195 103 D HN 0.200 nan 8.370 nan 0.000 0.429 104 E N 0.026 120.358 120.200 0.220 0.000 2.396 104 E HA -0.198 4.153 4.350 0.003 0.000 0.200 104 E C 1.492 178.168 176.600 0.127 0.000 1.023 104 E CA 1.084 57.616 56.400 0.220 0.000 0.857 104 E CB -0.163 29.627 29.700 0.151 0.000 0.775 104 E HN 0.595 nan 8.360 nan 0.000 0.525 105 S N 1.179 116.935 115.700 0.093 0.000 2.446 105 S HA -0.101 4.371 4.470 0.003 0.000 0.225 105 S C 1.928 176.559 174.600 0.052 0.000 1.016 105 S CA 0.599 58.835 58.200 0.061 0.000 0.943 105 S CB 0.004 63.232 63.200 0.046 0.000 0.786 105 S HN 0.348 nan 8.310 nan 0.000 0.508 106 R N 0.539 121.075 120.500 0.059 0.000 2.446 106 R HA 0.640 4.982 4.340 0.003 0.000 0.254 106 R C 0.203 176.511 176.300 0.013 0.000 0.918 106 R CA 0.277 56.398 56.100 0.035 0.000 1.069 106 R CB 0.466 30.785 30.300 0.031 0.000 1.194 106 R HN 0.346 nan 8.270 nan 0.000 0.534 107 A N 1.113 123.941 122.820 0.012 0.000 2.515 107 A HA 0.604 4.926 4.320 0.003 0.000 0.296 107 A C -1.483 176.055 177.584 -0.077 0.000 1.094 107 A CA -0.932 51.051 52.037 -0.090 0.000 0.718 107 A CB 1.684 20.550 19.000 -0.224 0.000 1.307 107 A HN 0.191 nan 8.150 nan 0.000 0.408 108 K N 0.555 120.866 120.400 -0.148 0.000 2.182 108 K HA 0.596 4.918 4.320 0.003 0.000 0.262 108 K C -1.710 174.776 176.600 -0.191 0.000 0.957 108 K CA -0.048 56.205 56.287 -0.056 0.000 0.842 108 K CB 1.403 33.885 32.500 -0.030 0.000 1.099 108 K HN 0.501 nan 8.250 nan 0.000 0.438 109 F N 1.487 121.464 119.950 0.044 0.000 2.443 109 F HA 0.398 4.926 4.527 0.002 0.000 0.335 109 F C -0.068 175.774 175.800 0.071 0.000 1.104 109 F CA -0.814 57.223 58.000 0.062 0.000 1.013 109 F CB 1.624 40.664 39.000 0.067 0.000 1.136 109 F HN 0.046 nan 8.300 nan 0.000 0.470 110 V N 4.458 124.515 119.914 0.239 0.000 2.709 110 V HA 0.394 4.516 4.120 0.003 0.000 0.308 110 V C -1.017 175.217 176.094 0.233 0.000 1.062 110 V CA -0.857 61.567 62.300 0.207 0.000 0.901 110 V CB 2.143 34.066 31.823 0.167 0.000 1.003 110 V HN 0.508 nan 8.190 nan 0.000 0.425 111 L N 3.617 124.957 121.223 0.195 0.000 2.275 111 L HA 0.657 4.999 4.340 0.003 0.000 0.288 111 L C 1.373 178.297 176.870 0.090 0.000 1.046 111 L CA 0.764 55.693 54.840 0.148 0.000 0.805 111 L CB 1.413 43.535 42.059 0.105 0.000 1.193 111 L HN 0.720 nan 8.230 nan 0.000 0.426 112 G N 2.016 110.838 108.800 0.036 0.000 2.513 112 G HA2 -0.342 3.619 3.960 0.003 0.000 0.219 112 G HA3 -0.342 3.619 3.960 0.003 0.000 0.219 112 G C 1.286 175.936 174.900 -0.417 0.000 1.160 112 G CA 1.109 46.087 45.100 -0.203 0.000 0.767 112 G HN 0.838 nan 8.290 nan 0.000 0.571 113 S N 0.525 116.107 115.700 -0.198 0.000 2.493 113 S HA -0.057 4.415 4.470 0.003 0.000 0.243 113 S C 1.808 176.297 174.600 -0.185 0.000 0.991 113 S CA 1.548 59.626 58.200 -0.204 0.000 0.957 113 S CB -0.262 62.870 63.200 -0.112 0.000 0.756 113 S HN 0.654 nan 8.310 nan 0.000 0.521 114 E N 0.358 120.488 120.200 -0.116 0.000 2.204 114 E HA -0.104 4.247 4.350 0.003 0.000 0.194 114 E C 1.418 178.033 176.600 0.026 0.000 0.989 114 E CA 1.472 57.872 56.400 -0.001 0.000 0.824 114 E CB -0.165 29.604 29.700 0.115 0.000 0.756 114 E HN 1.071 nan 8.360 nan 0.000 0.477 115 Y N -2.752 117.461 120.300 -0.147 0.000 2.515 115 Y HA 0.340 4.892 4.550 0.003 0.000 0.267 115 Y C 1.343 177.002 175.900 -0.402 0.000 1.058 115 Y CA -0.435 57.550 58.100 -0.191 0.000 1.231 115 Y CB -0.044 38.328 38.460 -0.147 0.000 1.350 115 Y HN -0.228 nan 8.280 nan 0.000 0.554 116 Q N 1.228 120.356 119.800 -1.120 0.000 2.515 116 Q HA 0.189 4.531 4.340 0.003 0.000 0.212 116 Q C 0.899 176.645 176.000 -0.424 0.000 0.970 116 Q CA 0.941 56.010 55.803 -1.223 0.000 0.941 116 Q CB 0.197 28.304 28.738 -1.052 0.000 0.998 116 Q HN 0.602 nan 8.270 nan 0.000 0.518 117 L N -0.007 121.066 121.223 -0.249 0.000 2.808 117 L HA 0.175 4.516 4.340 0.003 0.000 0.246 117 L C 0.550 177.409 176.870 -0.019 0.000 1.153 117 L CA -0.411 54.374 54.840 -0.092 0.000 0.956 117 L CB 0.533 42.520 42.059 -0.121 0.000 1.270 117 L HN 0.026 nan 8.230 nan 0.000 0.528 118 S N -0.628 115.078 115.700 0.010 0.000 2.603 118 S HA 0.162 4.633 4.470 0.003 0.000 0.268 118 S C 1.218 175.888 174.600 0.117 0.000 1.317 118 S CA -0.567 57.675 58.200 0.071 0.000 1.012 118 S CB 1.616 64.882 63.200 0.110 0.000 0.926 118 S HN 0.275 nan 8.310 nan 0.000 0.539 119 R N 0.839 121.396 120.500 0.096 0.000 2.094 119 R HA -0.179 4.163 4.340 0.003 0.000 0.239 119 R C 0.942 177.319 176.300 0.127 0.000 1.137 119 R CA 2.325 58.481 56.100 0.093 0.000 0.943 119 R CB -0.795 29.547 30.300 0.069 0.000 0.850 119 R HN 0.787 nan 8.270 nan 0.000 0.433 120 D N -0.659 119.844 120.400 0.170 0.000 2.117 120 D HA -0.186 4.456 4.640 0.003 0.000 0.197 120 D C 1.599 178.074 176.300 0.292 0.000 0.987 120 D CA 1.181 55.317 54.000 0.227 0.000 0.829 120 D CB -0.432 40.528 40.800 0.267 0.000 0.961 120 D HN 0.331 nan 8.370 nan 0.000 0.460 121 Y N 1.170 121.543 120.300 0.121 0.000 2.163 121 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 121 Y C 2.242 178.103 175.900 -0.064 0.000 1.136 121 Y CA 1.100 59.112 58.100 -0.146 0.000 1.147 121 Y CB -0.267 38.055 38.460 -0.230 0.000 0.987 121 Y HN -0.215 nan 8.280 nan 0.000 0.509 122 V N 0.518 120.519 119.914 0.146 0.000 2.407 122 V HA -0.330 3.792 4.120 0.003 0.000 0.248 122 V C 2.460 178.553 176.094 -0.001 0.000 1.055 122 V CA 1.950 64.287 62.300 0.062 0.000 1.049 122 V CB -0.730 31.144 31.823 0.086 0.000 0.662 122 V HN 0.478 nan 8.190 nan 0.000 0.455 123 L N -0.381 120.861 121.223 0.031 0.000 2.083 123 L HA -0.194 4.148 4.340 0.003 0.000 0.209 123 L C 2.332 179.208 176.870 0.009 0.000 1.083 123 L CA 1.660 56.517 54.840 0.029 0.000 0.752 123 L CB -0.477 41.616 42.059 0.056 0.000 0.899 123 L HN 0.366 nan 8.230 nan 0.000 0.433 124 D N -0.843 119.556 120.400 -0.001 0.000 2.178 124 D HA -0.145 4.496 4.640 0.003 0.000 0.202 124 D C 2.239 178.484 176.300 -0.092 0.000 0.974 124 D CA 0.900 54.901 54.000 0.003 0.000 0.841 124 D CB -0.005 40.847 40.800 0.087 0.000 0.953 124 D HN 0.106 nan 8.370 nan 0.000 0.478 125 V N 0.946 120.741 119.914 -0.199 0.000 2.343 125 V HA -0.210 3.912 4.120 0.003 0.000 0.247 125 V C 2.581 178.642 176.094 -0.056 0.000 1.051 125 V CA 1.098 63.301 62.300 -0.161 0.000 1.036 125 V CB -0.377 31.349 31.823 -0.161 0.000 0.654 125 V HN 0.241 nan 8.190 nan 0.000 0.451 126 L N -0.626 120.577 121.223 -0.032 0.000 2.093 126 L HA -0.181 4.161 4.340 0.003 0.000 0.208 126 L C 2.568 179.438 176.870 0.000 0.000 1.085 126 L CA 1.646 56.482 54.840 -0.006 0.000 0.755 126 L CB -0.634 41.427 42.059 0.003 0.000 0.904 126 L HN 0.306 nan 8.230 nan 0.000 0.435 127 K N -0.555 119.846 120.400 0.002 0.000 2.057 127 K HA -0.188 4.134 4.320 0.003 0.000 0.206 127 K C 2.068 178.677 176.600 0.015 0.000 1.050 127 K CA 1.326 57.619 56.287 0.011 0.000 0.935 127 K CB -0.154 32.357 32.500 0.019 0.000 0.715 127 K HN 0.078 nan 8.250 nan 0.000 0.439 128 M N 1.060 120.668 119.600 0.013 0.000 2.175 128 M HA -0.055 4.426 4.480 0.003 0.000 0.264 128 M C 1.969 178.281 176.300 0.020 0.000 1.063 128 M CA 1.451 56.764 55.300 0.022 0.000 1.119 128 M CB -0.245 32.363 32.600 0.013 0.000 1.377 128 M HN 0.124 nan 8.290 nan 0.000 0.415 129 A N -0.394 122.433 122.820 0.012 0.000 1.972 129 A HA -0.161 4.161 4.320 0.003 0.000 0.219 129 A C 2.187 179.781 177.584 0.017 0.000 1.169 129 A CA 1.885 53.932 52.037 0.017 0.000 0.635 129 A CB -0.677 18.332 19.000 0.014 0.000 0.810 129 A HN 0.538 nan 8.150 nan 0.000 0.446 130 R N 0.874 121.382 120.500 0.014 0.000 2.115 130 R HA -0.028 4.313 4.340 0.003 0.000 0.230 130 R C 1.504 177.812 176.300 0.014 0.000 1.111 130 R CA 1.923 58.031 56.100 0.013 0.000 0.976 130 R CB -0.654 29.652 30.300 0.010 0.000 0.870 130 R HN 0.694 nan 8.270 nan 0.000 0.445 131 I N -3.114 117.467 120.570 0.017 0.000 4.018 131 I HA 0.369 4.541 4.170 0.003 0.000 0.337 131 I C -0.653 175.478 176.117 0.023 0.000 1.327 131 I CA -0.367 60.944 61.300 0.019 0.000 1.100 131 I CB 0.722 38.734 38.000 0.019 0.000 1.025 131 I HN -0.203 nan 8.210 nan 0.000 0.396 132 T N 2.480 117.049 114.554 0.025 0.000 2.770 132 T HA 0.338 4.689 4.350 0.003 0.000 0.283 132 T C 0.431 175.146 174.700 0.025 0.000 0.988 132 T CA -0.334 61.783 62.100 0.029 0.000 0.957 132 T CB 1.389 70.279 68.868 0.037 0.000 0.930 132 T HN 0.377 nan 8.240 nan 0.000 0.443 133 T N 1.529 116.096 114.554 0.022 0.000 2.918 133 T HA 0.185 4.536 4.350 0.003 0.000 0.302 133 T C 1.457 176.169 174.700 0.019 0.000 1.045 133 T CA -0.801 61.310 62.100 0.018 0.000 1.114 133 T CB 0.541 69.418 68.868 0.015 0.000 0.965 133 T HN 0.324 nan 8.240 nan 0.000 0.540 134 L N 2.075 123.307 121.223 0.016 0.000 2.079 134 L HA -0.085 4.257 4.340 0.003 0.000 0.210 134 L C 2.381 179.258 176.870 0.012 0.000 1.081 134 L CA 1.872 56.721 54.840 0.015 0.000 0.752 134 L CB -1.188 40.878 42.059 0.011 0.000 0.896 134 L HN 0.904 nan 8.230 nan 0.000 0.433 135 N N 0.176 118.882 118.700 0.010 0.000 2.069 135 N HA -0.285 4.456 4.740 0.003 0.000 0.191 135 N C 2.192 177.707 175.510 0.009 0.000 1.031 135 N CA 1.801 54.855 53.050 0.007 0.000 0.852 135 N CB -0.148 38.343 38.487 0.006 0.000 1.018 135 N HN 0.473 nan 8.380 nan 0.000 0.423 136 R N 0.314 120.822 120.500 0.014 0.000 2.092 136 R HA -0.014 4.327 4.340 0.003 0.000 0.231 136 R C 2.203 178.516 176.300 0.022 0.000 1.119 136 R CA 1.288 57.399 56.100 0.018 0.000 0.970 136 R CB -0.249 30.065 30.300 0.024 0.000 0.864 136 R HN 0.241 nan 8.270 nan 0.000 0.440 137 A N 1.174 124.010 122.820 0.026 0.000 1.877 137 A HA -0.216 4.106 4.320 0.003 0.000 0.216 137 A C 2.142 179.738 177.584 0.020 0.000 1.186 137 A CA 1.632 53.691 52.037 0.035 0.000 0.620 137 A CB -0.545 18.480 19.000 0.041 0.000 0.822 137 A HN 0.405 nan 8.150 nan 0.000 0.443 138 R N -0.207 120.298 120.500 0.008 0.000 2.073 138 R HA -0.089 4.252 4.340 0.003 0.000 0.234 138 R C 2.254 178.545 176.300 -0.015 0.000 1.134 138 R CA 1.860 57.956 56.100 -0.007 0.000 0.952 138 R CB -0.415 29.881 30.300 -0.008 0.000 0.850 138 R HN 0.493 nan 8.270 nan 0.000 0.433 139 R N 0.163 120.658 120.500 -0.009 0.000 2.096 139 R HA -0.094 4.247 4.340 0.003 0.000 0.235 139 R C 2.439 178.727 176.300 -0.019 0.000 1.127 139 R CA 1.688 57.780 56.100 -0.014 0.000 0.968 139 R CB -0.328 29.968 30.300 -0.007 0.000 0.861 139 R HN 0.486 nan 8.270 nan 0.000 0.440 140 S N 0.132 115.827 115.700 -0.008 0.000 2.442 140 S HA -0.071 4.400 4.470 0.003 0.000 0.236 140 S C 1.739 176.321 174.600 -0.030 0.000 1.007 140 S CA 0.887 59.082 58.200 -0.009 0.000 0.965 140 S CB 0.072 63.285 63.200 0.022 0.000 0.773 140 S HN 0.136 nan 8.310 nan 0.000 0.504 141 M N 1.598 121.173 119.600 -0.041 0.000 2.494 141 M HA 0.207 4.688 4.480 0.003 0.000 0.232 141 M C 1.103 177.347 176.300 -0.094 0.000 1.137 141 M CA 0.068 55.315 55.300 -0.088 0.000 1.012 141 M CB -0.870 31.664 32.600 -0.110 0.000 1.567 141 M HN 0.334 nan 8.290 nan 0.000 0.486 142 D N 1.746 122.105 120.400 -0.068 0.000 2.126 142 D HA -0.202 4.440 4.640 0.003 0.000 0.190 142 D C 0.837 177.093 176.300 -0.073 0.000 1.001 142 D CA 1.563 55.525 54.000 -0.064 0.000 0.841 142 D CB 0.248 41.017 40.800 -0.051 0.000 0.949 142 D HN 0.496 nan 8.370 nan 0.000 0.446 143 E N -0.739 119.413 120.200 -0.081 0.000 2.465 143 E HA 0.059 4.410 4.350 0.003 0.000 0.195 143 E C 1.335 177.877 176.600 -0.096 0.000 1.028 143 E CA -0.263 56.087 56.400 -0.083 0.000 0.899 143 E CB 1.107 30.757 29.700 -0.083 0.000 1.032 143 E HN 0.088 nan 8.360 nan 0.000 0.468 144 V N -0.637 119.206 119.914 -0.119 0.000 3.090 144 V HA 0.019 4.140 4.120 0.003 0.000 0.237 144 V C 0.992 176.961 176.094 -0.209 0.000 1.209 144 V CA 0.024 62.231 62.300 -0.154 0.000 1.209 144 V CB 0.948 32.662 31.823 -0.181 0.000 0.971 144 V HN 0.061 nan 8.190 nan 0.000 0.477 145 S N 0.429 115.995 115.700 -0.224 0.000 2.573 145 S HA 0.058 4.529 4.470 0.003 0.000 0.277 145 S C 1.391 175.906 174.600 -0.141 0.000 1.346 145 S CA -0.221 57.846 58.200 -0.221 0.000 1.034 145 S CB 0.554 63.648 63.200 -0.177 0.000 0.879 145 S HN 0.259 nan 8.310 nan 0.000 0.528 146 R N 2.111 122.536 120.500 -0.126 0.000 2.119 146 R HA 0.145 4.486 4.340 0.003 0.000 0.222 146 R C 0.296 176.553 176.300 -0.073 0.000 1.088 146 R CA 0.880 56.929 56.100 -0.084 0.000 0.984 146 R CB -0.189 30.066 30.300 -0.075 0.000 0.884 146 R HN 0.571 nan 8.270 nan 0.000 0.447 147 R N 2.023 122.475 120.500 -0.079 0.000 2.239 147 R HA 0.094 4.436 4.340 0.003 0.000 0.332 147 R C 1.165 177.428 176.300 -0.062 0.000 0.988 147 R CA -0.374 55.688 56.100 -0.063 0.000 0.859 147 R CB 1.162 31.426 30.300 -0.060 0.000 1.148 147 R HN -0.034 nan 8.270 nan 0.000 0.482 148 K N 1.979 122.347 120.400 -0.053 0.000 1.965 148 K HA -0.169 4.152 4.320 0.003 0.000 0.218 148 K C 0.663 177.238 176.600 -0.041 0.000 1.048 148 K CA 1.473 57.731 56.287 -0.048 0.000 0.960 148 K CB -0.169 32.307 32.500 -0.040 0.000 0.732 148 K HN 0.399 nan 8.250 nan 0.000 0.444 149 E N 0.580 120.759 120.200 -0.034 0.000 2.239 149 E HA 0.148 4.499 4.350 0.003 0.000 0.261 149 E C -0.934 175.649 176.600 -0.029 0.000 1.016 149 E CA -0.167 56.216 56.400 -0.029 0.000 0.882 149 E CB 0.946 30.632 29.700 -0.023 0.000 1.190 149 E HN 0.324 nan 8.360 nan 0.000 0.415 150 D N 0.465 120.850 120.400 -0.025 0.000 2.723 150 D HA -0.114 4.528 4.640 0.003 0.000 0.236 150 D C -2.328 173.954 176.300 -0.030 0.000 1.138 150 D CA 0.672 54.657 54.000 -0.024 0.000 0.676 150 D CB -0.476 40.310 40.800 -0.023 0.000 1.069 150 D HN 0.329 nan 8.370 nan 0.000 0.430 151 P HA 0.146 nan 4.420 nan 0.000 0.274 151 P C 0.262 177.542 177.300 -0.033 0.000 1.256 151 P CA -0.609 62.467 63.100 -0.041 0.000 0.795 151 P CB 0.590 32.264 31.700 -0.044 0.000 1.038 152 M N 0.478 120.054 119.600 -0.039 0.000 2.368 152 M HA 0.109 4.590 4.480 0.003 0.000 0.311 152 M C 1.633 177.925 176.300 -0.014 0.000 1.168 152 M CA -0.875 54.407 55.300 -0.030 0.000 1.044 152 M CB 0.280 32.853 32.600 -0.046 0.000 1.506 152 M HN 0.045 nan 8.290 nan 0.000 0.475 153 V N 1.128 121.041 119.914 -0.001 0.000 2.490 153 V HA -0.239 3.882 4.120 0.003 0.000 0.250 153 V C 2.348 178.457 176.094 0.026 0.000 1.061 153 V CA 2.147 64.455 62.300 0.013 0.000 1.064 153 V CB -1.071 30.764 31.823 0.020 0.000 0.670 153 V HN 1.049 nan 8.190 nan 0.000 0.461 154 S N 0.141 115.854 115.700 0.022 0.000 2.400 154 S HA -0.334 4.137 4.470 0.003 0.000 0.232 154 S C 1.836 176.476 174.600 0.067 0.000 1.025 154 S CA 1.731 59.957 58.200 0.045 0.000 0.993 154 S CB -0.507 62.703 63.200 0.016 0.000 0.808 154 S HN 0.694 nan 8.310 nan 0.000 0.478 155 Q N -0.317 119.497 119.800 0.024 0.000 2.378 155 Q HA 0.220 4.562 4.340 0.003 0.000 0.205 155 Q C 1.787 177.809 176.000 0.038 0.000 0.954 155 Q CA 0.762 56.566 55.803 0.003 0.000 0.901 155 Q CB -0.130 28.561 28.738 -0.078 0.000 0.981 155 Q HN 0.517 nan 8.270 nan 0.000 0.483 156 M N -0.799 118.829 119.600 0.047 0.000 2.476 156 M HA 0.055 4.536 4.480 0.003 0.000 0.262 156 M C 1.715 178.067 176.300 0.086 0.000 1.111 156 M CA 0.918 56.250 55.300 0.053 0.000 1.127 156 M CB -0.058 32.561 32.600 0.032 0.000 1.376 156 M HN 0.237 nan 8.290 nan 0.000 0.465 157 I N -1.033 119.594 120.570 0.095 0.000 2.406 157 I HA -0.268 3.903 4.170 0.003 0.000 0.249 157 I C 2.441 178.637 176.117 0.131 0.000 1.122 157 I CA 0.748 62.101 61.300 0.088 0.000 1.431 157 I CB -0.439 37.599 38.000 0.064 0.000 1.087 157 I HN 0.137 nan 8.210 nan 0.000 0.424 158 Y N 3.274 123.582 120.300 0.013 0.000 2.030 158 Y HA -0.297 4.254 4.550 0.002 0.000 0.272 158 Y C -0.430 175.569 175.900 0.164 0.000 1.185 158 Y CA 2.437 60.566 58.100 0.047 0.000 1.120 158 Y CB -1.435 37.074 38.460 0.082 0.000 0.955 158 Y HN 0.116 nan 8.280 nan 0.000 0.495 159 P HA -0.167 nan 4.420 nan 0.000 0.218 159 P C 1.536 178.959 177.300 0.206 0.000 1.149 159 P CA 1.381 64.677 63.100 0.326 0.000 0.817 159 P CB -0.071 31.762 31.700 0.221 0.000 0.785 160 L N -0.914 120.400 121.223 0.151 0.000 2.046 160 L HA -0.064 4.278 4.340 0.003 0.000 0.208 160 L C 2.973 179.895 176.870 0.087 0.000 1.077 160 L CA 1.930 56.825 54.840 0.092 0.000 0.747 160 L CB -1.571 40.517 42.059 0.049 0.000 0.896 160 L HN -0.091 nan 8.230 nan 0.000 0.432 161 M N -1.614 118.055 119.600 0.116 0.000 2.175 161 M HA -0.230 4.252 4.480 0.003 0.000 0.264 161 M C 2.315 178.818 176.300 0.338 0.000 1.063 161 M CA 1.392 56.807 55.300 0.192 0.000 1.119 161 M CB -0.326 32.334 32.600 0.099 0.000 1.377 161 M HN 0.310 nan 8.290 nan 0.000 0.415 162 Q N 0.474 120.486 119.800 0.353 0.000 2.084 162 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 162 Q C 2.019 178.142 176.000 0.206 0.000 0.978 162 Q CA 1.888 57.807 55.803 0.194 0.000 0.844 162 Q CB -0.073 28.722 28.738 0.095 0.000 0.898 162 Q HN 0.521 nan 8.270 nan 0.000 0.426 163 A N 0.637 123.568 122.820 0.184 0.000 1.877 163 A HA -0.157 4.164 4.320 0.003 0.000 0.216 163 A C 2.025 179.671 177.584 0.104 0.000 1.186 163 A CA 1.277 53.405 52.037 0.152 0.000 0.620 163 A CB -0.728 18.349 19.000 0.128 0.000 0.822 163 A HN 0.464 nan 8.150 nan 0.000 0.443 164 L N -0.407 120.870 121.223 0.090 0.000 2.201 164 L HA -0.163 4.179 4.340 0.003 0.000 0.212 164 L C 1.833 178.811 176.870 0.180 0.000 1.105 164 L CA 1.000 55.871 54.840 0.052 0.000 0.775 164 L CB -0.565 41.387 42.059 -0.179 0.000 0.913 164 L HN 0.317 nan 8.230 nan 0.000 0.440 165 D N 0.409 120.962 120.400 0.254 0.000 2.149 165 D HA -0.186 4.456 4.640 0.003 0.000 0.198 165 D C 2.234 178.462 176.300 -0.121 0.000 0.990 165 D CA 1.302 55.429 54.000 0.212 0.000 0.839 165 D CB -0.069 40.852 40.800 0.202 0.000 0.948 165 D HN 0.340 nan 8.370 nan 0.000 0.460 166 I N 1.178 121.658 120.570 -0.149 0.000 2.163 166 I HA -0.290 3.882 4.170 0.003 0.000 0.243 166 I C 2.503 178.471 176.117 -0.248 0.000 1.085 166 I CA 1.291 62.431 61.300 -0.267 0.000 1.347 166 I CB -0.180 37.765 38.000 -0.091 0.000 1.044 166 I HN -0.058 nan 8.210 nan 0.000 0.408 167 A N -0.323 122.357 122.820 -0.234 0.000 1.872 167 A HA -0.201 4.121 4.320 0.003 0.000 0.214 167 A C 2.202 179.526 177.584 -0.433 0.000 1.187 167 A CA 1.337 53.104 52.037 -0.450 0.000 0.614 167 A CB -0.948 17.468 19.000 -0.973 0.000 0.826 167 A HN 0.445 nan 8.150 nan 0.000 0.442 168 H N -0.725 118.150 119.070 -0.326 0.000 2.495 168 H HA 0.083 4.641 4.556 0.003 0.000 0.287 168 H C 1.353 176.457 175.328 -0.373 0.000 1.033 168 H CA 1.127 57.021 56.048 -0.258 0.000 1.307 168 H CB 0.070 29.814 29.762 -0.029 0.000 1.401 168 H HN 0.364 nan 8.280 nan 0.000 0.555 169 L N -0.323 120.716 121.223 -0.306 0.000 2.592 169 L HA 0.136 4.477 4.340 0.003 0.000 0.227 169 L C 1.285 177.994 176.870 -0.267 0.000 1.127 169 L CA 0.300 54.926 54.840 -0.357 0.000 0.884 169 L CB 0.290 42.093 42.059 -0.426 0.000 1.065 169 L HN 0.281 nan 8.230 nan 0.000 0.457 170 G N 0.970 109.624 108.800 -0.243 0.000 2.249 170 G HA2 -0.248 3.714 3.960 0.003 0.000 0.273 170 G HA3 -0.248 3.714 3.960 0.003 0.000 0.273 170 G C 0.142 174.949 174.900 -0.155 0.000 1.036 170 G CA 0.127 45.119 45.100 -0.180 0.000 0.824 170 G HN 0.132 nan 8.290 nan 0.000 0.504 171 V N 0.388 120.187 119.914 -0.192 0.000 2.583 171 V HA 0.248 4.369 4.120 0.003 0.000 0.287 171 V C 1.086 177.137 176.094 -0.071 0.000 1.051 171 V CA 0.270 62.487 62.300 -0.139 0.000 1.010 171 V CB 1.493 33.169 31.823 -0.245 0.000 0.988 171 V HN 0.345 nan 8.190 nan 0.000 0.478 172 D N 2.646 123.041 120.400 -0.009 0.000 2.324 172 D HA 0.133 4.774 4.640 0.003 0.000 0.212 172 D C 0.153 176.485 176.300 0.053 0.000 0.984 172 D CA 0.562 54.571 54.000 0.014 0.000 0.885 172 D CB 0.949 41.756 40.800 0.012 0.000 0.996 172 D HN 0.322 nan 8.370 nan 0.000 0.505 173 L N 0.899 122.183 121.223 0.103 0.000 2.404 173 L HA 0.546 4.887 4.340 0.003 0.000 0.272 173 L C -1.303 175.589 176.870 0.037 0.000 0.980 173 L CA -0.754 54.123 54.840 0.062 0.000 0.836 173 L CB 1.668 43.795 42.059 0.112 0.000 1.238 173 L HN -0.179 nan 8.230 nan 0.000 0.408 174 A N 5.082 127.869 122.820 -0.056 0.000 2.289 174 A HA 0.734 5.056 4.320 0.003 0.000 0.298 174 A C -0.847 176.636 177.584 -0.169 0.000 1.208 174 A CA -0.440 51.564 52.037 -0.055 0.000 0.845 174 A CB 0.783 19.616 19.000 -0.279 0.000 1.125 174 A HN 0.517 nan 8.150 nan 0.000 0.517 175 V N 2.072 121.894 119.914 -0.154 0.000 2.513 175 V HA 0.870 4.991 4.120 0.003 0.000 0.299 175 V C 0.658 176.696 176.094 -0.093 0.000 1.035 175 V CA 0.417 62.638 62.300 -0.132 0.000 0.889 175 V CB 1.477 33.188 31.823 -0.187 0.000 0.988 175 V HN 1.413 nan 8.190 nan 0.000 0.440 176 G N 2.145 110.974 108.800 0.048 0.000 2.506 176 G HA2 0.579 4.540 3.960 0.003 0.000 0.292 176 G HA3 0.579 4.540 3.960 0.003 0.000 0.292 176 G C -0.357 174.553 174.900 0.016 0.000 1.425 176 G CA -0.130 44.960 45.100 -0.017 0.000 0.788 176 G HN 0.988 nan 8.290 nan 0.000 0.490 177 G N -0.831 107.919 108.800 -0.083 0.000 2.594 177 G HA2 0.425 4.387 3.960 0.003 0.000 0.243 177 G HA3 0.425 4.387 3.960 0.003 0.000 0.243 177 G C 1.087 175.903 174.900 -0.140 0.000 1.229 177 G CA 0.052 45.097 45.100 -0.092 0.000 0.843 177 G HN 0.916 nan 8.290 nan 0.000 0.578 178 I N 0.422 120.910 120.570 -0.136 0.000 2.657 178 I HA -0.164 4.007 4.170 0.003 0.000 0.261 178 I C 2.160 178.103 176.117 -0.291 0.000 1.212 178 I CA 1.618 62.772 61.300 -0.242 0.000 1.453 178 I CB -0.110 37.820 38.000 -0.116 0.000 1.092 178 I HN 0.593 nan 8.210 nan 0.000 0.452 179 D N -0.802 119.473 120.400 -0.209 0.000 2.348 179 D HA -0.184 4.457 4.640 0.003 0.000 0.216 179 D C 1.479 177.642 176.300 -0.229 0.000 0.970 179 D CA 0.671 54.561 54.000 -0.184 0.000 0.889 179 D CB -0.571 40.151 40.800 -0.130 0.000 0.912 179 D HN 0.392 nan 8.370 nan 0.000 0.524 180 Q N 0.037 119.641 119.800 -0.326 0.000 2.403 180 Q HA 0.103 4.445 4.340 0.003 0.000 0.203 180 Q C 1.853 177.540 176.000 -0.522 0.000 0.932 180 Q CA -0.059 55.491 55.803 -0.421 0.000 0.945 180 Q CB 0.073 28.475 28.738 -0.561 0.000 1.045 180 Q HN 0.443 nan 8.270 nan 0.000 0.511 181 R N 1.594 121.779 120.500 -0.525 0.000 2.103 181 R HA -0.167 4.174 4.340 0.003 0.000 0.242 181 R C 1.726 177.959 176.300 -0.111 0.000 1.142 181 R CA 1.610 57.465 56.100 -0.408 0.000 0.960 181 R CB 0.200 30.275 30.300 -0.374 0.000 0.858 181 R HN 0.101 nan 8.270 nan 0.000 0.439 182 K N -0.101 120.236 120.400 -0.104 0.000 2.097 182 K HA -0.094 4.227 4.320 0.003 0.000 0.205 182 K C 2.085 178.692 176.600 0.011 0.000 1.050 182 K CA 1.438 57.709 56.287 -0.028 0.000 0.938 182 K CB -0.076 32.403 32.500 -0.034 0.000 0.718 182 K HN 0.257 nan 8.250 nan 0.000 0.442 183 I N 0.155 120.712 120.570 -0.022 0.000 2.315 183 I HA -0.263 3.908 4.170 0.003 0.000 0.248 183 I C 2.015 178.222 176.117 0.150 0.000 1.117 183 I CA 1.357 62.685 61.300 0.047 0.000 1.404 183 I CB -0.291 37.724 38.000 0.025 0.000 1.071 183 I HN 0.286 nan 8.210 nan 0.000 0.419 184 H N -0.351 118.771 119.070 0.086 0.000 2.389 184 H HA -0.110 4.448 4.556 0.003 0.000 0.299 184 H C 2.239 177.627 175.328 0.101 0.000 1.081 184 H CA 0.814 56.935 56.048 0.123 0.000 1.345 184 H CB 0.160 30.057 29.762 0.225 0.000 1.393 184 H HN 0.177 nan 8.280 nan 0.000 0.520 185 M N 0.279 120.003 119.600 0.206 0.000 2.229 185 M HA -0.105 4.377 4.480 0.003 0.000 0.264 185 M C 2.298 178.662 176.300 0.106 0.000 1.063 185 M CA 0.787 56.167 55.300 0.133 0.000 1.114 185 M CB -0.771 31.886 32.600 0.095 0.000 1.387 185 M HN 0.279 nan 8.290 nan 0.000 0.420 186 L N 0.855 122.141 121.223 0.106 0.000 2.046 186 L HA -0.047 4.295 4.340 0.003 0.000 0.208 186 L C 2.427 179.357 176.870 0.100 0.000 1.077 186 L CA 2.117 57.011 54.840 0.090 0.000 0.747 186 L CB -0.995 41.117 42.059 0.089 0.000 0.896 186 L HN 0.210 nan 8.230 nan 0.000 0.432 187 A N -0.337 122.559 122.820 0.128 0.000 1.898 187 A HA -0.197 4.124 4.320 0.003 0.000 0.216 187 A C 2.436 180.075 177.584 0.091 0.000 1.181 187 A CA 1.709 53.816 52.037 0.118 0.000 0.620 187 A CB -0.555 18.531 19.000 0.144 0.000 0.819 187 A HN 0.502 nan 8.150 nan 0.000 0.442 188 R N -0.810 119.742 120.500 0.088 0.000 2.120 188 R HA -0.138 4.204 4.340 0.003 0.000 0.234 188 R C 2.244 178.579 176.300 0.059 0.000 1.123 188 R CA 1.577 57.715 56.100 0.064 0.000 0.975 188 R CB -0.153 30.183 30.300 0.060 0.000 0.866 188 R HN 0.806 nan 8.270 nan 0.000 0.446 189 E N 0.007 120.245 120.200 0.062 0.000 2.102 189 E HA -0.079 4.273 4.350 0.003 0.000 0.190 189 E C 1.209 177.840 176.600 0.052 0.000 0.971 189 E CA 0.742 57.172 56.400 0.051 0.000 0.821 189 E CB 0.266 29.995 29.700 0.047 0.000 0.777 189 E HN 0.191 nan 8.360 nan 0.000 0.460 190 N N 0.139 118.877 118.700 0.063 0.000 2.409 190 N HA -0.031 4.711 4.740 0.003 0.000 0.174 190 N C 1.477 177.038 175.510 0.085 0.000 1.037 190 N CA 0.227 53.316 53.050 0.064 0.000 0.898 190 N CB -0.028 38.497 38.487 0.064 0.000 1.010 190 N HN 0.109 nan 8.380 nan 0.000 0.445 191 L N 1.518 122.806 121.223 0.108 0.000 2.043 191 L HA -0.079 4.262 4.340 0.003 0.000 0.212 191 L C -0.760 176.200 176.870 0.149 0.000 1.075 191 L CA 1.958 56.902 54.840 0.173 0.000 0.752 191 L CB -1.670 40.481 42.059 0.154 0.000 0.891 191 L HN 0.102 nan 8.230 nan 0.000 0.432 192 P HA -0.128 nan 4.420 nan 0.000 0.218 192 P C 1.462 178.765 177.300 0.005 0.000 1.149 192 P CA 1.265 64.390 63.100 0.041 0.000 0.817 192 P CB -0.021 31.698 31.700 0.032 0.000 0.785 193 R N -1.205 119.305 120.500 0.017 0.000 2.237 193 R HA 0.013 4.354 4.340 0.003 0.000 0.219 193 R C 1.059 177.343 176.300 -0.027 0.000 1.080 193 R CA 0.757 56.856 56.100 -0.002 0.000 0.995 193 R CB -0.550 29.758 30.300 0.013 0.000 0.875 193 R HN 0.200 nan 8.270 nan 0.000 0.462 194 L N -0.894 120.312 121.223 -0.029 0.000 2.628 194 L HA 0.282 4.623 4.340 0.003 0.000 0.229 194 L C 1.119 177.784 176.870 -0.341 0.000 1.137 194 L CA 0.681 55.458 54.840 -0.106 0.000 0.909 194 L CB 0.718 42.793 42.059 0.027 0.000 1.137 194 L HN 0.358 nan 8.230 nan 0.000 0.470 195 G N -1.918 106.731 108.800 -0.250 0.000 2.157 195 G HA2 -0.313 3.648 3.960 0.003 0.000 0.248 195 G HA3 -0.313 3.648 3.960 0.003 0.000 0.248 195 G C 0.116 174.810 174.900 -0.343 0.000 0.979 195 G CA -0.187 44.727 45.100 -0.310 0.000 0.650 195 G HN 0.302 nan 8.290 nan 0.000 0.529 196 Y N 0.357 120.645 120.300 -0.020 0.000 2.488 196 Y HA 0.697 5.249 4.550 0.002 0.000 0.325 196 Y C 1.082 176.969 175.900 -0.021 0.000 1.204 196 Y CA -0.313 57.770 58.100 -0.028 0.000 1.229 196 Y CB 1.563 40.008 38.460 -0.026 0.000 1.274 196 Y HN 0.137 nan 8.280 nan 0.000 0.493 197 S N 0.617 116.414 115.700 0.163 0.000 2.585 197 S HA 0.104 4.576 4.470 0.003 0.000 0.273 197 S C -0.074 174.563 174.600 0.061 0.000 1.339 197 S CA -0.586 57.658 58.200 0.074 0.000 1.028 197 S CB 0.524 63.747 63.200 0.039 0.000 0.906 197 S HN 0.602 nan 8.310 nan 0.000 0.528 198 S N 4.156 119.879 115.700 0.038 0.000 2.474 198 S HA 0.444 4.916 4.470 0.003 0.000 0.276 198 S C -2.249 172.357 174.600 0.010 0.000 1.227 198 S CA -1.482 56.736 58.200 0.030 0.000 1.050 198 S CB 0.270 63.486 63.200 0.026 0.000 0.939 198 S HN 0.652 nan 8.310 nan 0.000 0.490 199 P HA 0.221 nan 4.420 nan 0.000 0.277 199 P C -0.653 176.621 177.300 -0.042 0.000 1.240 199 P CA -0.525 62.558 63.100 -0.028 0.000 0.798 199 P CB 0.720 32.388 31.700 -0.052 0.000 0.979 200 V N 2.102 121.993 119.914 -0.039 0.000 2.649 200 V HA 0.138 4.260 4.120 0.003 0.000 0.292 200 V C 0.557 176.576 176.094 -0.126 0.000 1.055 200 V CA 0.128 62.395 62.300 -0.054 0.000 1.023 200 V CB 0.809 32.623 31.823 -0.015 0.000 0.992 200 V HN 0.718 nan 8.190 nan 0.000 0.480 201 C N 5.241 124.431 119.300 -0.183 0.000 2.455 201 C HA 0.688 5.150 4.460 0.003 0.000 0.320 201 C C -0.173 174.571 174.990 -0.409 0.000 1.226 201 C CA -0.818 58.000 59.018 -0.334 0.000 1.569 201 C CB 0.949 28.485 27.740 -0.341 0.000 2.200 201 C HN 0.865 nan 8.230 nan 0.000 0.491 202 L N 3.144 124.124 121.223 -0.405 0.000 2.376 202 L HA 0.557 4.898 4.340 0.003 0.000 0.275 202 L C -0.928 175.780 176.870 -0.271 0.000 0.987 202 L CA -0.083 54.564 54.840 -0.322 0.000 0.828 202 L CB 0.675 42.611 42.059 -0.204 0.000 1.249 202 L HN 0.836 nan 8.230 nan 0.000 0.409 203 H N 2.004 121.065 119.070 -0.014 0.000 2.466 203 H HA 0.462 5.020 4.556 0.003 0.000 0.338 203 H C -0.260 175.034 175.328 -0.057 0.000 1.091 203 H CA -0.723 55.312 56.048 -0.021 0.000 1.207 203 H CB 1.596 31.358 29.762 -0.001 0.000 1.466 203 H HN 0.598 nan 8.280 nan 0.000 0.493 204 T N 1.455 116.034 114.554 0.042 0.000 2.928 204 T HA 0.340 4.692 4.350 0.003 0.000 0.284 204 T C -2.551 172.096 174.700 -0.089 0.000 1.008 204 T CA -2.253 59.809 62.100 -0.063 0.000 1.057 204 T CB 1.715 70.510 68.868 -0.123 0.000 1.018 204 T HN 0.330 nan 8.240 nan 0.000 0.493 205 P HA 0.255 nan 4.420 nan 0.000 0.274 205 P C -0.429 176.771 177.300 -0.166 0.000 1.246 205 P CA -0.653 62.367 63.100 -0.135 0.000 0.795 205 P CB 0.508 32.133 31.700 -0.124 0.000 1.006 206 I N 2.001 122.505 120.570 -0.110 0.000 2.396 206 I HA 0.113 4.284 4.170 0.003 0.000 0.289 206 I C 0.852 176.917 176.117 -0.087 0.000 1.056 206 I CA -0.802 60.441 61.300 -0.096 0.000 1.365 206 I CB -0.095 37.863 38.000 -0.070 0.000 1.407 206 I HN 0.292 nan 8.210 nan 0.000 0.509 207 L N 9.012 130.181 121.223 -0.090 0.000 2.410 207 L HA 0.188 4.530 4.340 0.003 0.000 0.273 207 L C 0.374 177.246 176.870 0.003 0.000 1.144 207 L CA 0.056 54.873 54.840 -0.039 0.000 0.863 207 L CB 0.856 42.914 42.059 -0.002 0.000 1.140 207 L HN 0.452 nan 8.230 nan 0.000 0.463 208 V N 3.256 123.193 119.914 0.039 0.000 3.051 208 V HA 0.666 4.787 4.120 0.003 0.000 0.306 208 V C 0.963 177.089 176.094 0.055 0.000 1.083 208 V CA -0.207 62.118 62.300 0.041 0.000 1.104 208 V CB 0.223 32.087 31.823 0.068 0.000 1.027 208 V HN 0.888 nan 8.190 nan 0.000 0.483 209 G N 1.098 109.922 108.800 0.041 0.000 2.684 209 G HA2 0.323 4.284 3.960 0.003 0.000 0.255 209 G HA3 0.323 4.284 3.960 0.003 0.000 0.255 209 G C 0.541 175.492 174.900 0.085 0.000 1.219 209 G CA -0.649 44.488 45.100 0.061 0.000 0.901 209 G HN 0.918 nan 8.290 nan 0.000 0.548 210 L N -0.017 121.257 121.223 0.085 0.000 2.362 210 L HA -0.012 4.329 4.340 0.003 0.000 0.219 210 L C 1.861 178.801 176.870 0.116 0.000 1.134 210 L CA 1.140 56.035 54.840 0.092 0.000 0.807 210 L CB -0.197 41.896 42.059 0.057 0.000 0.927 210 L HN 0.666 nan 8.230 nan 0.000 0.447 211 D N -1.089 119.354 120.400 0.072 0.000 2.340 211 D HA 0.067 4.709 4.640 0.003 0.000 0.217 211 D C 1.420 177.676 176.300 -0.074 0.000 1.081 211 D CA 0.634 54.655 54.000 0.035 0.000 0.842 211 D CB 0.330 41.120 40.800 -0.017 0.000 0.934 211 D HN 0.188 nan 8.370 nan 0.000 0.511 212 G N -0.006 108.817 108.800 0.039 0.000 2.179 212 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 212 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 212 G C 0.166 175.028 174.900 -0.064 0.000 0.977 212 G CA 0.363 45.470 45.100 0.011 0.000 0.641 212 G HN 0.495 nan 8.290 nan 0.000 0.533 213 Q N -0.550 119.214 119.800 -0.061 0.000 2.385 213 Q HA 0.549 4.890 4.340 0.003 0.000 0.262 213 Q C 0.235 176.223 176.000 -0.020 0.000 1.050 213 Q CA -0.970 54.802 55.803 -0.051 0.000 0.903 213 Q CB 1.245 29.942 28.738 -0.067 0.000 1.325 213 Q HN 0.221 nan 8.270 nan 0.000 0.485 214 K N 1.240 121.625 120.400 -0.024 0.000 2.484 214 K HA 0.014 4.336 4.320 0.003 0.000 0.280 214 K C -0.335 176.253 176.600 -0.020 0.000 1.013 214 K CA 0.187 56.459 56.287 -0.025 0.000 1.029 214 K CB 0.379 32.860 32.500 -0.031 0.000 0.902 214 K HN 0.482 nan 8.250 nan 0.000 0.481 215 M N 3.185 122.762 119.600 -0.038 0.000 2.251 215 M HA -0.052 4.430 4.480 0.003 0.000 0.343 215 M C -0.127 176.144 176.300 -0.049 0.000 1.245 215 M CA 0.727 55.999 55.300 -0.046 0.000 1.061 215 M CB 0.636 33.119 32.600 -0.195 0.000 1.723 215 M HN 0.716 nan 8.290 nan 0.000 0.449 216 S N 0.442 116.165 115.700 0.038 0.000 2.546 216 S HA 0.337 4.808 4.470 0.003 0.000 0.272 216 S C 0.495 175.195 174.600 0.166 0.000 1.140 216 S CA -0.493 57.732 58.200 0.041 0.000 0.920 216 S CB 1.637 64.857 63.200 0.033 0.000 1.083 216 S HN 0.770 nan 8.310 nan 0.000 0.476 217 S N 1.847 117.620 115.700 0.122 0.000 2.419 217 S HA -0.138 4.333 4.470 0.003 0.000 0.233 217 S C 1.878 176.572 174.600 0.158 0.000 1.016 217 S CA 1.380 59.712 58.200 0.220 0.000 0.974 217 S CB -0.760 62.512 63.200 0.119 0.000 0.786 217 S HN 0.848 nan 8.310 nan 0.000 0.492 218 S N 1.655 117.409 115.700 0.091 0.000 2.368 218 S HA -0.054 4.417 4.470 0.003 0.000 0.225 218 S C 1.893 176.521 174.600 0.045 0.000 1.030 218 S CA 1.189 59.421 58.200 0.053 0.000 0.999 218 S CB -0.298 62.920 63.200 0.030 0.000 0.844 218 S HN 0.637 nan 8.310 nan 0.000 0.459 219 K N -0.396 120.039 120.400 0.058 0.000 2.137 219 K HA 0.161 4.483 4.320 0.003 0.000 0.202 219 K C 1.321 177.919 176.600 -0.003 0.000 1.052 219 K CA 0.634 56.939 56.287 0.029 0.000 0.961 219 K CB -0.258 32.262 32.500 0.033 0.000 0.741 219 K HN 0.489 nan 8.250 nan 0.000 0.452 220 G N 3.178 111.988 108.800 0.016 0.000 2.160 220 G HA2 -0.216 3.746 3.960 0.003 0.000 0.244 220 G HA3 -0.216 3.746 3.960 0.003 0.000 0.244 220 G C -0.214 174.482 174.900 -0.340 0.000 1.022 220 G CA 0.376 45.318 45.100 -0.264 0.000 0.741 220 G HN 0.449 nan 8.290 nan 0.000 0.508 221 N N 0.042 118.708 118.700 -0.056 0.000 3.111 221 N HA 0.419 5.161 4.740 0.003 0.000 0.302 221 N C -0.051 175.514 175.510 0.092 0.000 1.317 221 N CA 0.241 53.291 53.050 -0.001 0.000 1.151 221 N CB -0.719 37.798 38.487 0.050 0.000 1.456 221 N HN 0.983 nan 8.380 nan 0.000 0.547 222 Y N -3.023 117.253 120.300 -0.039 0.000 2.677 222 Y HA 0.569 5.121 4.550 0.003 0.000 0.334 222 Y C -1.392 174.500 175.900 -0.014 0.000 1.196 222 Y CA -1.581 56.486 58.100 -0.056 0.000 1.059 222 Y CB 0.763 39.124 38.460 -0.165 0.000 1.315 222 Y HN -0.126 nan 8.280 nan 0.000 0.455 223 I N 2.738 123.399 120.570 0.151 0.000 2.336 223 I HA 0.441 4.612 4.170 0.003 0.000 0.292 223 I C 0.010 176.277 176.117 0.250 0.000 0.991 223 I CA -0.599 60.758 61.300 0.096 0.000 1.227 223 I CB 1.762 39.796 38.000 0.057 0.000 1.366 223 I HN 0.733 nan 8.210 nan 0.000 0.466 224 S N 4.632 120.453 115.700 0.201 0.000 2.608 224 S HA 0.266 4.738 4.470 0.003 0.000 0.291 224 S C 1.137 175.815 174.600 0.130 0.000 1.146 224 S CA -0.816 57.535 58.200 0.251 0.000 1.043 224 S CB 1.766 65.115 63.200 0.248 0.000 1.037 224 S HN 0.500 nan 8.310 nan 0.000 0.520 225 V N 2.418 122.390 119.914 0.097 0.000 2.720 225 V HA 0.039 4.161 4.120 0.003 0.000 0.256 225 V C 1.892 178.013 176.094 0.045 0.000 1.082 225 V CA 1.031 63.356 62.300 0.042 0.000 1.101 225 V CB -0.898 30.909 31.823 -0.026 0.000 0.693 225 V HN 0.732 nan 8.190 nan 0.000 0.479 226 R N 0.385 120.924 120.500 0.066 0.000 2.310 226 R HA 0.221 4.562 4.340 0.003 0.000 0.202 226 R C -0.042 176.282 176.300 0.039 0.000 0.933 226 R CA -0.122 56.012 56.100 0.058 0.000 1.054 226 R CB -0.783 29.561 30.300 0.073 0.000 0.985 226 R HN 0.550 nan 8.270 nan 0.000 0.489 227 D N 3.095 123.517 120.400 0.037 0.000 2.417 227 D HA 0.062 4.704 4.640 0.003 0.000 0.250 227 D C -1.927 174.382 176.300 0.015 0.000 1.166 227 D CA -1.190 52.821 54.000 0.017 0.000 0.881 227 D CB 0.890 41.694 40.800 0.007 0.000 1.164 227 D HN 0.056 nan 8.370 nan 0.000 0.467 228 P HA 0.098 nan 4.420 nan 0.000 0.272 228 P C -2.094 175.211 177.300 0.008 0.000 1.240 228 P CA -1.202 61.904 63.100 0.009 0.000 0.791 228 P CB 0.433 32.136 31.700 0.004 0.000 0.978 229 P HA -0.219 nan 4.420 nan 0.000 0.215 229 P C 1.596 178.899 177.300 0.005 0.000 1.157 229 P CA 1.799 64.904 63.100 0.009 0.000 0.874 229 P CB -0.208 31.496 31.700 0.007 0.000 0.790 230 E N 0.377 120.578 120.200 0.002 0.000 2.204 230 E HA -0.232 4.120 4.350 0.003 0.000 0.194 230 E C 1.844 178.442 176.600 -0.002 0.000 0.989 230 E CA 1.398 57.799 56.400 0.000 0.000 0.824 230 E CB -0.658 29.041 29.700 -0.001 0.000 0.756 230 E HN 0.217 nan 8.360 nan 0.000 0.477 231 E N 1.246 121.443 120.200 -0.005 0.000 2.112 231 E HA -0.056 4.296 4.350 0.003 0.000 0.190 231 E C 2.143 178.736 176.600 -0.012 0.000 0.979 231 E CA 1.014 57.406 56.400 -0.013 0.000 0.814 231 E CB -0.181 29.508 29.700 -0.018 0.000 0.762 231 E HN 0.116 nan 8.360 nan 0.000 0.460 232 V N 1.200 121.113 119.914 -0.003 0.000 2.343 232 V HA -0.256 3.866 4.120 0.003 0.000 0.247 232 V C 2.074 178.172 176.094 0.007 0.000 1.051 232 V CA 2.292 64.594 62.300 0.003 0.000 1.036 232 V CB -0.519 31.313 31.823 0.014 0.000 0.654 232 V HN 0.328 nan 8.190 nan 0.000 0.451 233 E N -0.221 119.984 120.200 0.007 0.000 2.077 233 E HA -0.257 4.094 4.350 0.003 0.000 0.193 233 E C 2.426 179.031 176.600 0.009 0.000 0.989 233 E CA 1.290 57.696 56.400 0.010 0.000 0.800 233 E CB -0.231 29.474 29.700 0.008 0.000 0.746 233 E HN 0.456 nan 8.360 nan 0.000 0.452 234 R N 1.502 122.003 120.500 0.002 0.000 2.073 234 R HA -0.149 4.193 4.340 0.003 0.000 0.234 234 R C 2.003 178.303 176.300 -0.000 0.000 1.134 234 R CA 1.523 57.623 56.100 0.000 0.000 0.952 234 R CB 0.062 30.357 30.300 -0.007 0.000 0.850 234 R HN -0.001 nan 8.270 nan 0.000 0.433 235 K N 0.023 120.418 120.400 -0.008 0.000 2.097 235 K HA -0.080 4.242 4.320 0.003 0.000 0.205 235 K C 2.040 178.646 176.600 0.009 0.000 1.050 235 K CA 1.044 57.325 56.287 -0.011 0.000 0.938 235 K CB 0.003 32.484 32.500 -0.032 0.000 0.718 235 K HN 0.202 nan 8.250 nan 0.000 0.442 236 I N 0.905 121.485 120.570 0.016 0.000 2.286 236 I HA -0.186 3.985 4.170 0.003 0.000 0.245 236 I C 2.435 178.571 176.117 0.032 0.000 1.104 236 I CA 1.168 62.485 61.300 0.027 0.000 1.397 236 I CB -0.780 37.237 38.000 0.029 0.000 1.072 236 I HN 0.181 nan 8.210 nan 0.000 0.417 237 R N 1.605 122.121 120.500 0.027 0.000 2.091 237 R HA -0.209 4.133 4.340 0.003 0.000 0.238 237 R C 2.246 178.567 176.300 0.035 0.000 1.136 237 R CA 1.749 57.867 56.100 0.030 0.000 0.959 237 R CB -0.167 30.147 30.300 0.024 0.000 0.856 237 R HN 0.192 nan 8.270 nan 0.000 0.437 238 K N 0.086 120.504 120.400 0.031 0.000 2.418 238 K HA 0.109 4.431 4.320 0.003 0.000 0.195 238 K C -0.124 176.510 176.600 0.057 0.000 1.035 238 K CA 0.422 56.732 56.287 0.037 0.000 1.003 238 K CB 0.153 32.667 32.500 0.023 0.000 0.793 238 K HN 0.248 nan 8.250 nan 0.000 0.494 239 A N 0.989 123.846 122.820 0.062 0.000 2.425 239 A HA -0.022 4.300 4.320 0.003 0.000 0.242 239 A C -0.681 176.987 177.584 0.139 0.000 1.077 239 A CA -0.274 51.819 52.037 0.093 0.000 0.781 239 A CB -0.154 18.892 19.000 0.076 0.000 1.020 239 A HN 0.388 nan 8.150 nan 0.000 0.494 240 Y N 0.856 121.175 120.300 0.031 0.000 2.632 240 Y HA 0.286 4.837 4.550 0.003 0.000 0.329 240 Y C 0.327 176.257 175.900 0.051 0.000 1.174 240 Y CA -0.015 58.109 58.100 0.040 0.000 1.469 240 Y CB 0.410 38.891 38.460 0.035 0.000 1.242 240 Y HN 0.680 nan 8.280 nan 0.000 0.540 241 C N 10.856 129.980 119.300 -0.293 0.000 3.319 241 C HA 0.310 4.771 4.460 0.003 0.000 0.258 241 C C -2.715 172.160 174.990 -0.193 0.000 1.068 241 C CA -1.576 57.306 59.018 -0.228 0.000 1.193 241 C CB -0.963 26.763 27.740 -0.023 0.000 1.770 241 C HN 0.804 nan 8.230 nan 0.000 0.604 242 P HA 0.201 nan 4.420 nan 0.000 0.261 242 P C 0.283 177.600 177.300 0.028 0.000 1.203 242 P CA 0.810 63.784 63.100 -0.211 0.000 0.767 242 P CB 0.675 32.201 31.700 -0.290 0.000 0.785 243 A N 3.841 126.638 122.820 -0.038 0.000 2.567 243 A HA 0.350 4.672 4.320 0.003 0.000 0.240 243 A C 1.684 179.139 177.584 -0.214 0.000 1.053 243 A CA 0.723 52.644 52.037 -0.193 0.000 0.755 243 A CB -1.206 17.675 19.000 -0.198 0.000 0.978 243 A HN 0.904 nan 8.150 nan 0.000 0.507 244 G N 0.879 109.377 108.800 -0.502 0.000 2.196 244 G HA2 -0.195 3.767 3.960 0.003 0.000 0.268 244 G HA3 -0.195 3.767 3.960 0.003 0.000 0.268 244 G C 0.239 175.168 174.900 0.047 0.000 0.975 244 G CA 0.484 45.424 45.100 -0.267 0.000 0.648 244 G HN 1.534 nan 8.290 nan 0.000 0.538 245 V N 0.712 120.754 119.914 0.214 0.000 2.370 245 V HA 0.483 4.604 4.120 0.003 0.000 0.283 245 V C 1.297 177.528 176.094 0.229 0.000 1.023 245 V CA -0.135 62.278 62.300 0.188 0.000 0.857 245 V CB 1.632 33.514 31.823 0.098 0.000 0.985 245 V HN 0.055 nan 8.190 nan 0.000 0.443 246 V N 2.821 122.825 119.914 0.150 0.000 2.672 246 V HA 0.080 4.201 4.120 0.003 0.000 0.242 246 V C 1.189 177.324 176.094 0.069 0.000 1.059 246 V CA 0.486 62.832 62.300 0.075 0.000 1.081 246 V CB -0.072 31.803 31.823 0.087 0.000 0.752 246 V HN 0.939 nan 8.190 nan 0.000 0.472 247 E N 1.644 121.895 120.200 0.086 0.000 2.493 247 E HA -0.084 4.267 4.350 0.003 0.000 0.255 247 E C 0.078 176.735 176.600 0.096 0.000 0.999 247 E CA 0.233 56.685 56.400 0.088 0.000 0.934 247 E CB -0.102 29.648 29.700 0.083 0.000 0.940 247 E HN 0.461 nan 8.360 nan 0.000 0.473 248 E N 1.981 122.239 120.200 0.097 0.000 2.586 248 E HA -0.346 4.006 4.350 0.003 0.000 0.259 248 E C -0.582 176.098 176.600 0.133 0.000 1.107 248 E CA 0.698 57.169 56.400 0.119 0.000 0.754 248 E CB -1.596 28.176 29.700 0.121 0.000 1.335 248 E HN 0.647 nan 8.360 nan 0.000 0.411 249 N N 0.758 119.496 118.700 0.063 0.000 2.401 249 N HA 0.091 4.833 4.740 0.003 0.000 0.255 249 N C -1.591 173.926 175.510 0.012 0.000 1.110 249 N CA -1.680 51.359 53.050 -0.018 0.000 0.949 249 N CB 0.959 39.360 38.487 -0.143 0.000 1.110 249 N HN -0.242 nan 8.380 nan 0.000 0.490 250 P HA -0.243 nan 4.420 nan 0.000 0.216 250 P C 0.974 178.307 177.300 0.054 0.000 1.154 250 P CA 1.040 64.199 63.100 0.099 0.000 0.865 250 P CB 0.201 31.985 31.700 0.141 0.000 0.789 251 I N -1.750 118.815 120.570 -0.009 0.000 2.277 251 I HA -0.115 4.057 4.170 0.003 0.000 0.243 251 I C 2.384 178.459 176.117 -0.070 0.000 1.094 251 I CA 1.204 62.485 61.300 -0.032 0.000 1.393 251 I CB -1.584 36.382 38.000 -0.058 0.000 1.078 251 I HN -0.021 nan 8.210 nan 0.000 0.417 252 L N 0.420 121.547 121.223 -0.161 0.000 2.131 252 L HA -0.228 4.113 4.340 0.003 0.000 0.210 252 L C 2.132 178.983 176.870 -0.031 0.000 1.092 252 L CA 1.210 55.977 54.840 -0.122 0.000 0.759 252 L CB -0.494 41.435 42.059 -0.215 0.000 0.903 252 L HN 0.209 nan 8.230 nan 0.000 0.435 253 D N 0.121 120.497 120.400 -0.040 0.000 2.144 253 D HA -0.146 4.496 4.640 0.003 0.000 0.199 253 D C 2.221 178.568 176.300 0.079 0.000 0.984 253 D CA 1.153 55.126 54.000 -0.045 0.000 0.834 253 D CB -0.011 40.906 40.800 0.196 0.000 0.955 253 D HN 0.313 nan 8.370 nan 0.000 0.465 254 I N 0.789 121.453 120.570 0.157 0.000 2.315 254 I HA -0.227 3.945 4.170 0.003 0.000 0.248 254 I C 2.397 178.622 176.117 0.179 0.000 1.117 254 I CA 0.862 62.336 61.300 0.289 0.000 1.404 254 I CB -0.149 37.945 38.000 0.156 0.000 1.071 254 I HN -0.070 nan 8.210 nan 0.000 0.419 255 A N 0.783 123.629 122.820 0.043 0.000 1.898 255 A HA -0.247 4.074 4.320 0.003 0.000 0.216 255 A C 2.408 179.963 177.584 -0.049 0.000 1.181 255 A CA 1.826 53.866 52.037 0.004 0.000 0.620 255 A CB -0.487 18.513 19.000 0.001 0.000 0.819 255 A HN 0.341 nan 8.150 nan 0.000 0.442 256 K N -1.755 118.485 120.400 -0.268 0.000 2.026 256 K HA -0.171 4.151 4.320 0.003 0.000 0.208 256 K C 1.735 177.982 176.600 -0.588 0.000 1.048 256 K CA 1.842 57.676 56.287 -0.755 0.000 0.929 256 K CB -0.289 31.150 32.500 -1.769 0.000 0.713 256 K HN 0.520 nan 8.250 nan 0.000 0.439 257 Y N -0.861 119.278 120.300 -0.268 0.000 2.436 257 Y HA 0.038 4.589 4.550 0.003 0.000 0.288 257 Y C 1.731 177.380 175.900 -0.419 0.000 1.112 257 Y CA 1.023 58.900 58.100 -0.371 0.000 1.220 257 Y CB 0.036 38.193 38.460 -0.506 0.000 1.073 257 Y HN 0.257 nan 8.280 nan 0.000 0.552 258 H N -1.937 117.222 119.070 0.148 0.000 2.501 258 H HA 0.209 4.766 4.556 0.002 0.000 0.281 258 H C 1.865 177.300 175.328 0.177 0.000 0.988 258 H CA 0.780 56.920 56.048 0.154 0.000 1.232 258 H CB 0.095 29.958 29.762 0.167 0.000 1.455 258 H HN 0.076 nan 8.280 nan 0.000 0.501 259 I N 0.335 121.062 120.570 0.261 0.000 2.270 259 I HA -0.143 4.029 4.170 0.003 0.000 0.239 259 I C 1.797 178.037 176.117 0.205 0.000 1.080 259 I CA 0.891 62.335 61.300 0.241 0.000 1.383 259 I CB -0.184 37.790 38.000 -0.044 0.000 1.097 259 I HN 0.106 nan 8.210 nan 0.000 0.420 260 L N 0.729 121.994 121.223 0.070 0.000 2.012 260 L HA -0.154 4.187 4.340 0.003 0.000 0.210 260 L C -0.245 176.680 176.870 0.091 0.000 1.073 260 L CA 1.856 56.736 54.840 0.067 0.000 0.748 260 L CB -1.730 40.357 42.059 0.047 0.000 0.891 260 L HN 0.175 nan 8.230 nan 0.000 0.431 261 P HA -0.164 nan 4.420 nan 0.000 0.217 261 P C 1.359 178.693 177.300 0.058 0.000 1.150 261 P CA 1.157 64.285 63.100 0.047 0.000 0.832 261 P CB 0.072 31.785 31.700 0.022 0.000 0.787 262 R N -1.199 119.357 120.500 0.093 0.000 2.066 262 R HA 0.077 4.419 4.340 0.003 0.000 0.224 262 R C 1.716 177.962 176.300 -0.091 0.000 1.122 262 R CA 1.475 57.568 56.100 -0.012 0.000 0.974 262 R CB -1.136 29.141 30.300 -0.037 0.000 0.871 262 R HN 0.109 nan 8.270 nan 0.000 0.435 263 F N -0.959 119.031 119.950 0.066 0.000 2.754 263 F HA 0.322 4.850 4.527 0.003 0.000 0.297 263 F C 1.730 177.565 175.800 0.058 0.000 1.122 263 F CA 0.685 58.737 58.000 0.086 0.000 1.400 263 F CB 0.347 39.427 39.000 0.133 0.000 1.117 263 F HN 0.305 nan 8.300 nan 0.000 0.587 264 G N 0.863 109.780 108.800 0.194 0.000 2.245 264 G HA2 -0.324 3.637 3.960 0.003 0.000 0.264 264 G HA3 -0.324 3.637 3.960 0.003 0.000 0.264 264 G C 0.298 175.266 174.900 0.113 0.000 0.985 264 G CA 0.729 45.902 45.100 0.122 0.000 0.625 264 G HN 0.514 nan 8.290 nan 0.000 0.536 265 K N -1.344 119.133 120.400 0.128 0.000 2.597 265 K HA 0.763 5.084 4.320 0.003 0.000 0.282 265 K C -1.473 175.105 176.600 -0.037 0.000 0.975 265 K CA -1.129 55.203 56.287 0.075 0.000 0.867 265 K CB 1.959 34.516 32.500 0.095 0.000 1.465 265 K HN 0.563 nan 8.250 nan 0.000 0.417 266 I N 1.911 122.444 120.570 -0.061 0.000 2.500 266 I HA 0.272 4.444 4.170 0.003 0.000 0.286 266 I C -1.509 174.622 176.117 0.024 0.000 1.063 266 I CA -1.045 60.089 61.300 -0.276 0.000 1.062 266 I CB 1.860 39.645 38.000 -0.359 0.000 1.223 266 I HN 0.494 nan 8.210 nan 0.000 0.435 267 V N 7.887 127.886 119.914 0.141 0.000 2.432 267 V HA 0.324 4.446 4.120 0.003 0.000 0.275 267 V C -0.089 176.136 176.094 0.218 0.000 1.043 267 V CA -0.405 62.010 62.300 0.191 0.000 0.925 267 V CB 1.427 33.363 31.823 0.188 0.000 0.985 267 V HN 0.449 nan 8.190 nan 0.000 0.466 268 V N 5.168 125.192 119.914 0.183 0.000 2.357 268 V HA 0.336 4.458 4.120 0.003 0.000 0.284 268 V C 0.187 176.340 176.094 0.098 0.000 1.018 268 V CA -0.786 61.611 62.300 0.163 0.000 0.841 268 V CB 1.498 33.450 31.823 0.216 0.000 0.991 268 V HN 0.896 nan 8.190 nan 0.000 0.437 269 E N 4.803 125.046 120.200 0.070 0.000 2.338 269 E HA 0.523 4.874 4.350 0.003 0.000 0.272 269 E C -0.468 176.143 176.600 0.018 0.000 1.029 269 E CA -0.249 56.171 56.400 0.034 0.000 0.872 269 E CB 1.078 30.792 29.700 0.023 0.000 1.015 269 E HN 0.523 nan 8.360 nan 0.000 0.417 270 R N 1.761 122.259 120.500 -0.003 0.000 2.698 270 R HA 0.153 4.495 4.340 0.003 0.000 0.275 270 R C -0.911 175.372 176.300 -0.028 0.000 1.001 270 R CA -0.916 55.167 56.100 -0.029 0.000 0.896 270 R CB 1.436 31.706 30.300 -0.050 0.000 1.218 270 R HN 0.628 nan 8.270 nan 0.000 0.462 271 D N 1.504 121.884 120.400 -0.033 0.000 2.344 271 D HA 0.288 4.930 4.640 0.003 0.000 0.244 271 D C -0.203 176.081 176.300 -0.027 0.000 1.134 271 D CA -0.339 53.647 54.000 -0.023 0.000 0.930 271 D CB 1.228 42.018 40.800 -0.017 0.000 1.175 271 D HN 0.471 nan 8.370 nan 0.000 0.437 277 D N 0.640 121.023 120.400 -0.028 0.000 2.455 277 D HA 0.373 5.014 4.640 0.003 0.000 0.241 277 D C 0.406 176.675 176.300 -0.051 0.000 1.138 277 D CA 0.610 54.597 54.000 -0.022 0.000 0.877 277 D CB 1.985 42.779 40.800 -0.010 0.000 1.187 277 D HN 0.131 nan 8.370 nan 0.000 0.451 278 V N 2.684 122.561 119.914 -0.061 0.000 2.604 278 V HA 0.295 4.417 4.120 0.003 0.000 0.305 278 V C 0.087 176.053 176.094 -0.213 0.000 1.043 278 V CA -0.818 61.368 62.300 -0.190 0.000 0.888 278 V CB 2.022 33.661 31.823 -0.306 0.000 0.995 278 V HN 0.394 nan 8.190 nan 0.000 0.429 279 E N 2.731 122.768 120.200 -0.273 0.000 2.133 279 E HA 0.463 4.815 4.350 0.003 0.000 0.274 279 E C -1.751 174.673 176.600 -0.293 0.000 0.930 279 E CA -0.471 55.831 56.400 -0.163 0.000 0.770 279 E CB 1.614 31.271 29.700 -0.070 0.000 1.104 279 E HN 0.611 nan 8.360 nan 0.000 0.403 280 Y N 0.609 120.897 120.300 -0.020 0.000 2.330 280 Y HA 0.353 4.905 4.550 0.003 0.000 0.336 280 Y C 0.781 176.671 175.900 -0.017 0.000 1.036 280 Y CA -0.461 57.622 58.100 -0.028 0.000 1.125 280 Y CB 1.789 40.219 38.460 -0.050 0.000 1.194 280 Y HN 0.651 nan 8.280 nan 0.000 0.469 281 A N 1.769 124.660 122.820 0.119 0.000 2.252 281 A HA 0.268 4.589 4.320 0.003 0.000 0.213 281 A C 0.400 178.038 177.584 0.091 0.000 1.188 281 A CA 0.537 52.624 52.037 0.083 0.000 0.863 281 A CB -0.013 19.016 19.000 0.049 0.000 0.893 281 A HN 0.552 nan 8.150 nan 0.000 0.495 282 S N -2.751 113.016 115.700 0.112 0.000 2.564 282 S HA 0.548 5.020 4.470 0.003 0.000 0.274 282 S C 0.166 174.822 174.600 0.094 0.000 1.124 282 S CA -0.434 57.825 58.200 0.099 0.000 0.869 282 S CB 0.704 63.950 63.200 0.075 0.000 1.105 282 S HN 0.329 nan 8.310 nan 0.000 0.472 283 F N 1.708 121.635 119.950 -0.039 0.000 2.234 283 F HA 0.034 4.563 4.527 0.003 0.000 0.299 283 F C 2.213 177.970 175.800 -0.072 0.000 1.087 283 F CA 1.519 59.463 58.000 -0.095 0.000 1.340 283 F CB -0.007 38.911 39.000 -0.137 0.000 1.031 283 F HN 0.681 nan 8.300 nan 0.000 0.500 284 E N 0.782 120.952 120.200 -0.050 0.000 2.085 284 E HA -0.231 4.121 4.350 0.003 0.000 0.194 284 E C 2.030 178.547 176.600 -0.137 0.000 0.994 284 E CA 1.708 58.050 56.400 -0.097 0.000 0.801 284 E CB -0.451 29.254 29.700 0.010 0.000 0.743 284 E HN 0.634 nan 8.360 nan 0.000 0.453 285 E N 0.496 120.667 120.200 -0.049 0.000 2.072 285 E HA -0.158 4.193 4.350 0.003 0.000 0.191 285 E C 2.183 178.785 176.600 0.002 0.000 0.985 285 E CA 0.542 56.974 56.400 0.054 0.000 0.801 285 E CB -0.148 29.666 29.700 0.190 0.000 0.750 285 E HN 0.035 nan 8.360 nan 0.000 0.452 286 L N 1.124 122.191 121.223 -0.260 0.000 2.017 286 L HA -0.154 4.188 4.340 0.003 0.000 0.208 286 L C 2.240 178.770 176.870 -0.567 0.000 1.073 286 L CA 2.083 56.466 54.840 -0.762 0.000 0.745 286 L CB -0.591 40.976 42.059 -0.820 0.000 0.894 286 L HN 0.054 nan 8.230 nan 0.000 0.432 287 A N -0.965 121.431 122.820 -0.706 0.000 1.930 287 A HA -0.224 4.098 4.320 0.003 0.000 0.217 287 A C 2.223 179.700 177.584 -0.179 0.000 1.175 287 A CA 1.603 53.324 52.037 -0.526 0.000 0.627 287 A CB -0.684 17.897 19.000 -0.698 0.000 0.815 287 A HN 0.549 nan 8.150 nan 0.000 0.443 288 E N 0.781 120.893 120.200 -0.146 0.000 2.077 288 E HA -0.192 4.160 4.350 0.003 0.000 0.193 288 E C 1.252 177.850 176.600 -0.003 0.000 0.989 288 E CA 1.823 58.196 56.400 -0.045 0.000 0.800 288 E CB -0.371 29.316 29.700 -0.021 0.000 0.746 288 E HN 0.502 nan 8.360 nan 0.000 0.452 289 D N -0.867 119.544 120.400 0.018 0.000 2.178 289 D HA -0.102 4.540 4.640 0.003 0.000 0.202 289 D C 1.503 177.834 176.300 0.051 0.000 0.974 289 D CA 0.604 54.643 54.000 0.065 0.000 0.841 289 D CB -0.325 40.579 40.800 0.173 0.000 0.953 289 D HN 0.231 nan 8.370 nan 0.000 0.478 290 F N 1.730 121.608 119.950 -0.120 0.000 2.163 290 F HA -0.058 4.471 4.527 0.003 0.000 0.297 290 F C 1.976 177.735 175.800 -0.067 0.000 1.094 290 F CA 1.190 59.129 58.000 -0.101 0.000 1.290 290 F CB 0.143 39.049 39.000 -0.157 0.000 1.017 290 F HN -0.191 nan 8.300 nan 0.000 0.483 291 K N -0.325 120.108 120.400 0.055 0.000 2.147 291 K HA -0.136 4.186 4.320 0.003 0.000 0.205 291 K C 2.222 178.779 176.600 -0.071 0.000 1.049 291 K CA 1.542 57.824 56.287 -0.008 0.000 0.936 291 K CB -0.455 32.061 32.500 0.027 0.000 0.722 291 K HN 0.376 nan 8.250 nan 0.000 0.446 292 S N -0.643 115.023 115.700 -0.056 0.000 2.470 292 S HA 0.057 4.528 4.470 0.003 0.000 0.225 292 S C 1.538 176.093 174.600 -0.076 0.000 1.006 292 S CA 0.782 58.952 58.200 -0.050 0.000 0.934 292 S CB 0.270 63.460 63.200 -0.016 0.000 0.778 292 S HN 0.451 nan 8.310 nan 0.000 0.517 293 G N 0.700 109.428 108.800 -0.120 0.000 2.179 293 G HA2 -0.302 3.659 3.960 0.003 0.000 0.220 293 G HA3 -0.302 3.659 3.960 0.003 0.000 0.220 293 G C 0.697 175.621 174.900 0.039 0.000 0.990 293 G CA 0.534 45.560 45.100 -0.123 0.000 0.646 293 G HN 0.548 nan 8.290 nan 0.000 0.517 294 Q N -0.158 119.667 119.800 0.042 0.000 2.224 294 Q HA 0.227 4.569 4.340 0.003 0.000 0.203 294 Q C 1.208 177.264 176.000 0.094 0.000 0.970 294 Q CA 1.109 56.959 55.803 0.077 0.000 0.865 294 Q CB -0.002 28.771 28.738 0.059 0.000 0.922 294 Q HN 0.612 nan 8.270 nan 0.000 0.445 295 L N 1.925 123.213 121.223 0.109 0.000 2.294 295 L HA 0.345 4.686 4.340 0.003 0.000 0.283 295 L C -0.979 175.995 176.870 0.173 0.000 1.015 295 L CA -0.557 54.362 54.840 0.132 0.000 0.831 295 L CB 0.814 42.968 42.059 0.158 0.000 1.217 295 L HN 0.339 nan 8.230 nan 0.000 0.420 296 H N 5.403 124.469 119.070 -0.006 0.000 2.582 296 H HA 0.139 4.696 4.556 0.003 0.000 0.345 296 H C -1.682 173.689 175.328 0.071 0.000 1.104 296 H CA -1.901 54.124 56.048 -0.037 0.000 1.390 296 H CB 1.169 30.919 29.762 -0.020 0.000 1.461 296 H HN 0.465 nan 8.280 nan 0.000 0.551 297 P HA -0.218 nan 4.420 nan 0.000 0.216 297 P C 1.591 178.995 177.300 0.174 0.000 1.153 297 P CA 0.802 64.069 63.100 0.278 0.000 0.858 297 P CB 0.225 32.038 31.700 0.187 0.000 0.789 298 L N -0.036 121.270 121.223 0.138 0.000 2.017 298 L HA -0.170 4.172 4.340 0.003 0.000 0.208 298 L C 1.661 178.588 176.870 0.094 0.000 1.073 298 L CA 2.083 56.983 54.840 0.101 0.000 0.745 298 L CB -1.350 40.763 42.059 0.090 0.000 0.894 298 L HN -0.107 nan 8.230 nan 0.000 0.432 299 D N -0.558 119.904 120.400 0.104 0.000 2.117 299 D HA -0.191 4.451 4.640 0.003 0.000 0.197 299 D C 2.185 178.535 176.300 0.084 0.000 0.987 299 D CA 1.591 55.635 54.000 0.074 0.000 0.829 299 D CB -0.168 40.657 40.800 0.042 0.000 0.961 299 D HN 0.351 nan 8.370 nan 0.000 0.460 300 L N 1.546 122.832 121.223 0.106 0.000 2.046 300 L HA -0.144 4.198 4.340 0.003 0.000 0.208 300 L C 1.997 178.900 176.870 0.055 0.000 1.077 300 L CA 1.754 56.637 54.840 0.073 0.000 0.747 300 L CB -0.342 41.764 42.059 0.079 0.000 0.896 300 L HN -0.175 nan 8.230 nan 0.000 0.432 301 K N -0.387 120.052 120.400 0.065 0.000 2.063 301 K HA -0.161 4.161 4.320 0.003 0.000 0.208 301 K C 2.104 178.735 176.600 0.052 0.000 1.048 301 K CA 2.017 58.335 56.287 0.052 0.000 0.928 301 K CB -0.357 32.175 32.500 0.054 0.000 0.713 301 K HN 0.386 nan 8.250 nan 0.000 0.442 302 I N 0.851 121.454 120.570 0.055 0.000 2.226 302 I HA -0.285 3.887 4.170 0.003 0.000 0.245 302 I C 2.496 178.648 176.117 0.059 0.000 1.100 302 I CA 1.146 62.474 61.300 0.047 0.000 1.374 302 I CB -0.349 37.676 38.000 0.041 0.000 1.057 302 I HN 0.161 nan 8.210 nan 0.000 0.413 303 A N 0.271 123.142 122.820 0.086 0.000 1.898 303 A HA -0.119 4.203 4.320 0.003 0.000 0.216 303 A C 2.427 180.134 177.584 0.206 0.000 1.181 303 A CA 1.460 53.590 52.037 0.154 0.000 0.620 303 A CB -0.877 18.222 19.000 0.165 0.000 0.819 303 A HN 0.223 nan 8.150 nan 0.000 0.442 304 V N -0.078 119.904 119.914 0.113 0.000 2.343 304 V HA -0.247 3.875 4.120 0.003 0.000 0.247 304 V C 3.054 179.209 176.094 0.101 0.000 1.051 304 V CA 1.931 64.287 62.300 0.094 0.000 1.036 304 V CB -1.170 30.679 31.823 0.043 0.000 0.654 304 V HN 0.611 nan 8.190 nan 0.000 0.451 305 A N -0.222 122.640 122.820 0.070 0.000 1.902 305 A HA -0.269 4.053 4.320 0.003 0.000 0.217 305 A C 2.337 179.944 177.584 0.039 0.000 1.181 305 A CA 2.199 54.266 52.037 0.049 0.000 0.623 305 A CB -0.490 18.530 19.000 0.033 0.000 0.818 305 A HN 0.540 nan 8.150 nan 0.000 0.443 306 K N -1.550 118.863 120.400 0.023 0.000 2.009 306 K HA -0.205 4.117 4.320 0.003 0.000 0.210 306 K C 1.837 178.365 176.600 -0.119 0.000 1.049 306 K CA 1.959 58.206 56.287 -0.065 0.000 0.929 306 K CB -0.389 32.033 32.500 -0.130 0.000 0.714 306 K HN 0.517 nan 8.250 nan 0.000 0.440 307 Y N 0.448 120.677 120.300 -0.119 0.000 2.242 307 Y HA -0.175 4.376 4.550 0.003 0.000 0.291 307 Y C 2.088 177.978 175.900 -0.016 0.000 1.137 307 Y CA 0.892 58.860 58.100 -0.220 0.000 1.181 307 Y CB -0.182 38.015 38.460 -0.439 0.000 0.989 307 Y HN 0.120 nan 8.280 nan 0.000 0.527 308 L N 0.349 121.672 121.223 0.166 0.000 2.093 308 L HA -0.187 4.154 4.340 0.003 0.000 0.208 308 L C 1.786 178.725 176.870 0.114 0.000 1.085 308 L CA 1.670 56.598 54.840 0.146 0.000 0.755 308 L CB -0.779 41.331 42.059 0.087 0.000 0.904 308 L HN 0.132 nan 8.230 nan 0.000 0.435 309 N N -0.860 117.883 118.700 0.072 0.000 2.188 309 N HA -0.141 4.600 4.740 0.003 0.000 0.184 309 N C 1.832 177.382 175.510 0.066 0.000 1.018 309 N CA 1.525 54.606 53.050 0.051 0.000 0.858 309 N CB -0.173 38.326 38.487 0.020 0.000 0.989 309 N HN 0.414 nan 8.380 nan 0.000 0.426 310 M N 0.267 119.914 119.600 0.079 0.000 2.086 310 M HA -0.116 4.366 4.480 0.003 0.000 0.261 310 M C 2.012 178.420 176.300 0.180 0.000 1.067 310 M CA 1.241 56.613 55.300 0.120 0.000 1.116 310 M CB -0.320 32.372 32.600 0.153 0.000 1.348 310 M HN 0.085 nan 8.290 nan 0.000 0.407 311 L N -0.009 121.369 121.223 0.259 0.000 2.012 311 L HA -0.241 4.101 4.340 0.003 0.000 0.210 311 L C 2.346 179.286 176.870 0.117 0.000 1.073 311 L CA 1.289 56.256 54.840 0.212 0.000 0.748 311 L CB -0.650 41.567 42.059 0.263 0.000 0.891 311 L HN 0.352 nan 8.230 nan 0.000 0.431 312 L N -0.725 120.557 121.223 0.099 0.000 2.109 312 L HA -0.178 4.164 4.340 0.003 0.000 0.207 312 L C 2.510 179.408 176.870 0.047 0.000 1.086 312 L CA 0.989 55.865 54.840 0.062 0.000 0.760 312 L CB -0.444 41.646 42.059 0.053 0.000 0.910 312 L HN 0.307 nan 8.230 nan 0.000 0.437 313 E N 0.733 120.963 120.200 0.051 0.000 2.072 313 E HA -0.284 4.067 4.350 0.003 0.000 0.191 313 E C 1.753 178.374 176.600 0.035 0.000 0.985 313 E CA 1.637 58.060 56.400 0.037 0.000 0.801 313 E CB 0.082 29.803 29.700 0.035 0.000 0.750 313 E HN 0.376 nan 8.360 nan 0.000 0.452 314 D N -0.443 119.985 120.400 0.046 0.000 2.117 314 D HA -0.126 4.516 4.640 0.003 0.000 0.197 314 D C 1.802 178.117 176.300 0.026 0.000 0.987 314 D CA 1.554 55.576 54.000 0.037 0.000 0.829 314 D CB -0.149 40.678 40.800 0.045 0.000 0.961 314 D HN 0.283 nan 8.370 nan 0.000 0.460 315 A N 0.364 123.200 122.820 0.027 0.000 1.877 315 A HA -0.153 4.168 4.320 0.003 0.000 0.216 315 A C 2.265 179.849 177.584 0.001 0.000 1.186 315 A CA 1.278 53.321 52.037 0.011 0.000 0.620 315 A CB -0.500 18.505 19.000 0.009 0.000 0.822 315 A HN 0.186 nan 8.150 nan 0.000 0.443 316 R N -0.517 119.988 120.500 0.009 0.000 2.120 316 R HA -0.130 4.212 4.340 0.003 0.000 0.234 316 R C 2.325 178.630 176.300 0.008 0.000 1.123 316 R CA 1.532 57.637 56.100 0.008 0.000 0.975 316 R CB -0.268 30.042 30.300 0.016 0.000 0.866 316 R HN 0.624 nan 8.270 nan 0.000 0.446 317 K N 1.118 121.525 120.400 0.011 0.000 2.057 317 K HA -0.132 4.189 4.320 0.003 0.000 0.206 317 K C 2.003 178.606 176.600 0.005 0.000 1.050 317 K CA 1.230 57.523 56.287 0.009 0.000 0.935 317 K CB 0.102 32.610 32.500 0.013 0.000 0.715 317 K HN 0.082 nan 8.250 nan 0.000 0.439 318 R N 0.245 120.746 120.500 0.003 0.000 2.115 318 R HA -0.082 4.259 4.340 0.003 0.000 0.226 318 R C 2.281 178.575 176.300 -0.011 0.000 1.100 318 R CA 0.755 56.854 56.100 -0.002 0.000 0.980 318 R CB -0.256 30.044 30.300 -0.000 0.000 0.875 318 R HN 0.157 nan 8.270 nan 0.000 0.445 319 L N -0.033 121.181 121.223 -0.015 0.000 2.141 319 L HA 0.058 4.399 4.340 0.003 0.000 0.209 319 L C 0.822 177.688 176.870 -0.006 0.000 1.094 319 L CA 1.927 56.753 54.840 -0.023 0.000 0.763 319 L CB -0.366 41.678 42.059 -0.025 0.000 0.908 319 L HN 0.366 nan 8.230 nan 0.000 0.437 320 G N 0.000 108.801 108.800 0.001 0.000 5.446 320 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 320 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 320 G CA 0.000 45.103 45.100 0.005 0.000 0.502 320 G HN 0.000 nan 8.290 nan 0.000 0.925