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 2cu0_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFVEKLEKAI KGYTFDDVLL IPQATEVEPK DVDVSTRITP NVKLNIPILS DATA SEQUENCE AAMDTVTEWE MAVAMAREGG LGVIHRNMGI EEQVEQVKRV KRAXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKYKNAV RDENGELLVA AAVSPFDIKR AIELDKAGVD VIVVDTAHAH DATA SEQUENCE NLKAIKSMKE MRQKVDADFI VGNIANPKAV DDLTFADAVK VGIGPGSICT DATA SEQUENCE TRIVAGVGVP QITAVAMVAD RAQEYGLYVI ADGGIRYSGD IVKAIAAGAD DATA SEQUENCE AVMLGNLLAG TKEAPGKEVI INGRKYKQYR GMGSLGAMMK XXXXXXXXXX DATA SEQUENCE YMKTRKFVPE GVEGVVPYRG TVSEVLYQLV GGLKAGMGYV GARNIRELKE DATA SEQUENCE KGEFVIITHA GIKESHPHDI IITNEA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.415 176.600 -0.308 0.000 0.988 3 K CA 0.000 56.100 56.287 -0.312 0.000 0.838 3 K CB 0.000 32.154 32.500 -0.576 0.000 1.064 4 F N 2.195 122.143 119.950 -0.004 0.000 2.186 4 F HA -0.039 4.511 4.527 0.038 0.000 0.299 4 F C 2.282 178.079 175.800 -0.006 0.000 1.090 4 F CA 1.216 59.213 58.000 -0.005 0.000 1.307 4 F CB -0.380 38.617 39.000 -0.005 0.000 1.019 4 F HN -0.103 nan 8.300 nan 0.000 0.489 5 V N -0.059 119.945 119.914 0.150 0.000 2.427 5 V HA -0.230 3.914 4.120 0.041 0.000 0.248 5 V C 2.086 178.205 176.094 0.041 0.000 1.051 5 V CA 1.734 64.084 62.300 0.084 0.000 1.048 5 V CB -0.579 31.280 31.823 0.061 0.000 0.666 5 V HN 0.329 nan 8.190 nan 0.000 0.456 6 E N -0.055 120.152 120.200 0.012 0.000 2.153 6 E HA -0.225 4.150 4.350 0.041 0.000 0.194 6 E C 2.258 178.856 176.600 -0.002 0.000 0.988 6 E CA 0.991 57.386 56.400 -0.008 0.000 0.811 6 E CB -0.138 29.541 29.700 -0.035 0.000 0.746 6 E HN 0.568 nan 8.360 nan 0.000 0.466 7 K N 0.466 120.870 120.400 0.008 0.000 2.103 7 K HA -0.147 4.197 4.320 0.041 0.000 0.207 7 K C 2.135 178.748 176.600 0.022 0.000 1.048 7 K CA 1.001 57.300 56.287 0.020 0.000 0.930 7 K CB -0.069 32.468 32.500 0.060 0.000 0.716 7 K HN 0.157 nan 8.250 nan 0.000 0.444 8 L N 0.520 121.761 121.223 0.031 0.000 2.095 8 L HA -0.109 4.256 4.340 0.041 0.000 0.204 8 L C 2.097 178.971 176.870 0.007 0.000 1.080 8 L CA 1.081 55.932 54.840 0.019 0.000 0.759 8 L CB -0.349 41.726 42.059 0.026 0.000 0.914 8 L HN 0.165 nan 8.230 nan 0.000 0.439 9 E N 0.577 120.782 120.200 0.008 0.000 2.204 9 E HA -0.189 4.186 4.350 0.041 0.000 0.194 9 E C 1.684 178.282 176.600 -0.003 0.000 0.989 9 E CA 0.917 57.319 56.400 0.002 0.000 0.824 9 E CB 0.033 29.735 29.700 0.003 0.000 0.756 9 E HN 0.425 nan 8.360 nan 0.000 0.477 10 K N 0.427 120.825 120.400 -0.005 0.000 2.404 10 K HA 0.199 4.544 4.320 0.041 0.000 0.194 10 K C 0.307 176.900 176.600 -0.012 0.000 1.023 10 K CA -0.193 56.089 56.287 -0.008 0.000 1.094 10 K CB 0.740 33.234 32.500 -0.010 0.000 0.841 10 K HN -0.035 nan 8.250 nan 0.000 0.523 11 A N 1.911 124.723 122.820 -0.014 0.000 2.488 11 A HA 0.200 4.545 4.320 0.041 0.000 0.249 11 A C 0.122 177.683 177.584 -0.037 0.000 1.083 11 A CA -0.150 51.873 52.037 -0.023 0.000 0.768 11 A CB 0.098 19.085 19.000 -0.022 0.000 1.017 11 A HN 0.044 nan 8.150 nan 0.000 0.496 12 I N 1.417 121.957 120.570 -0.049 0.000 2.677 12 I HA 0.276 4.470 4.170 0.041 0.000 0.305 12 I C 0.776 176.819 176.117 -0.122 0.000 0.988 12 I CA -0.435 60.823 61.300 -0.070 0.000 1.260 12 I CB 1.244 39.209 38.000 -0.060 0.000 1.410 12 I HN 0.740 nan 8.210 nan 0.000 0.523 13 K N 2.151 122.441 120.400 -0.182 0.000 2.249 13 K HA 0.487 4.831 4.320 0.041 0.000 0.280 13 K C -0.083 176.223 176.600 -0.490 0.000 1.033 13 K CA -0.298 55.797 56.287 -0.320 0.000 0.946 13 K CB 0.922 33.198 32.500 -0.374 0.000 1.005 13 K HN 0.873 nan 8.250 nan 0.000 0.469 14 G N 3.097 111.632 108.800 -0.441 0.000 2.379 14 G HA2 0.408 4.392 3.960 0.041 0.000 0.327 14 G HA3 0.408 4.392 3.960 0.041 0.000 0.327 14 G C -1.584 173.034 174.900 -0.470 0.000 1.145 14 G CA -0.467 44.397 45.100 -0.393 0.000 0.905 14 G HN 0.465 nan 8.290 nan 0.000 0.466 15 Y N 0.007 120.239 120.300 -0.113 0.000 2.446 15 Y HA 0.676 5.230 4.550 0.007 0.000 0.338 15 Y C 0.877 176.657 175.900 -0.200 0.000 1.055 15 Y CA -0.751 57.266 58.100 -0.140 0.000 1.101 15 Y CB 2.564 40.923 38.460 -0.169 0.000 1.221 15 Y HN 0.573 nan 8.280 nan 0.000 0.460 16 T N 0.383 114.933 114.554 -0.007 0.000 2.905 16 T HA 0.344 4.719 4.350 0.041 0.000 0.283 16 T C 0.942 175.546 174.700 -0.160 0.000 1.031 16 T CA -0.480 61.512 62.100 -0.179 0.000 1.002 16 T CB 0.447 69.267 68.868 -0.079 0.000 1.200 16 T HN 0.384 nan 8.240 nan 0.000 0.560 17 F N 1.105 121.070 119.950 0.027 0.000 2.063 17 F HA -0.121 4.431 4.527 0.043 0.000 0.298 17 F C 2.391 178.207 175.800 0.027 0.000 1.109 17 F CA 1.715 59.730 58.000 0.026 0.000 1.212 17 F CB -0.671 38.369 39.000 0.066 0.000 0.973 17 F HN 0.525 nan 8.300 nan 0.000 0.480 18 D N -0.221 120.326 120.400 0.245 0.000 2.309 18 D HA -0.128 4.537 4.640 0.041 0.000 0.212 18 D C 1.579 177.926 176.300 0.078 0.000 0.968 18 D CA 1.044 55.140 54.000 0.160 0.000 0.882 18 D CB -0.471 40.432 40.800 0.172 0.000 0.918 18 D HN 0.356 nan 8.370 nan 0.000 0.503 19 D N 0.139 120.569 120.400 0.051 0.000 2.347 19 D HA -0.036 4.629 4.640 0.041 0.000 0.215 19 D C 0.969 177.200 176.300 -0.115 0.000 0.976 19 D CA 0.333 54.335 54.000 0.002 0.000 0.884 19 D CB 0.732 41.586 40.800 0.090 0.000 0.915 19 D HN 0.182 nan 8.370 nan 0.000 0.526 20 V N -2.329 117.524 119.914 -0.101 0.000 3.040 20 V HA 0.667 4.812 4.120 0.041 0.000 0.312 20 V C -0.894 175.220 176.094 0.033 0.000 1.115 20 V CA -1.024 61.206 62.300 -0.116 0.000 0.998 20 V CB 2.800 34.410 31.823 -0.355 0.000 1.042 20 V HN -0.173 nan 8.190 nan 0.000 0.433 21 L N 2.151 123.441 121.223 0.112 0.000 2.409 21 L HA 0.598 4.963 4.340 0.041 0.000 0.262 21 L C -0.877 176.110 176.870 0.196 0.000 0.992 21 L CA -0.683 54.227 54.840 0.117 0.000 0.817 21 L CB 2.377 44.447 42.059 0.018 0.000 1.350 21 L HN 0.593 nan 8.230 nan 0.000 0.411 22 L N 2.655 123.935 121.223 0.095 0.000 2.350 22 L HA 0.446 4.811 4.340 0.041 0.000 0.275 22 L C -0.273 176.558 176.870 -0.065 0.000 1.099 22 L CA -0.389 54.426 54.840 -0.043 0.000 0.808 22 L CB 1.424 43.426 42.059 -0.095 0.000 1.149 22 L HN 0.397 nan 8.230 nan 0.000 0.442 23 I N 4.751 125.270 120.570 -0.085 0.000 2.395 23 I HA 0.214 4.409 4.170 0.041 0.000 0.289 23 I C -1.824 174.269 176.117 -0.040 0.000 1.023 23 I CA -1.835 59.433 61.300 -0.054 0.000 1.350 23 I CB 1.136 39.108 38.000 -0.046 0.000 1.409 23 I HN 0.365 nan 8.210 nan 0.000 0.507 24 P HA 0.091 nan 4.420 nan 0.000 0.271 24 P C -1.166 176.153 177.300 0.031 0.000 1.216 24 P CA -0.177 62.953 63.100 0.049 0.000 0.776 24 P CB 0.961 32.721 31.700 0.100 0.000 0.881 25 Q N 0.520 120.341 119.800 0.035 0.000 2.587 25 Q HA 0.590 4.955 4.340 0.041 0.000 0.293 25 Q C -0.432 175.574 176.000 0.010 0.000 1.083 25 Q CA -1.129 54.680 55.803 0.010 0.000 0.792 25 Q CB 1.845 30.578 28.738 -0.008 0.000 1.484 25 Q HN 0.541 nan 8.270 nan 0.000 0.446 26 A N 0.824 123.643 122.820 -0.002 0.000 2.540 26 A HA 0.365 4.710 4.320 0.041 0.000 0.239 26 A C 0.113 177.690 177.584 -0.013 0.000 1.061 26 A CA 0.633 52.665 52.037 -0.008 0.000 0.758 26 A CB 0.040 19.034 19.000 -0.010 0.000 0.991 26 A HN 0.497 nan 8.150 nan 0.000 0.502 27 T N 0.804 115.345 114.554 -0.022 0.000 2.906 27 T HA 0.542 4.916 4.350 0.041 0.000 0.295 27 T C -0.070 174.611 174.700 -0.033 0.000 1.061 27 T CA -0.496 61.587 62.100 -0.028 0.000 1.000 27 T CB 1.136 69.980 68.868 -0.041 0.000 1.103 27 T HN 0.660 nan 8.240 nan 0.000 0.486 28 E N 1.589 121.772 120.200 -0.030 0.000 2.812 28 E HA 0.329 4.704 4.350 0.041 0.000 0.211 28 E C -0.516 176.066 176.600 -0.031 0.000 0.986 28 E CA -0.243 56.140 56.400 -0.028 0.000 1.119 28 E CB 1.147 30.834 29.700 -0.021 0.000 1.046 28 E HN 0.509 nan 8.360 nan 0.000 0.474 29 V N -1.400 118.491 119.914 -0.037 0.000 2.888 29 V HA 0.494 4.639 4.120 0.041 0.000 0.309 29 V C -0.655 175.406 176.094 -0.054 0.000 1.114 29 V CA -1.179 61.098 62.300 -0.038 0.000 0.940 29 V CB 1.975 33.780 31.823 -0.029 0.000 1.021 29 V HN 0.181 nan 8.190 nan 0.000 0.426 30 E N 3.352 123.520 120.200 -0.053 0.000 2.232 30 E HA 0.588 4.962 4.350 0.041 0.000 0.264 30 E C -2.345 174.222 176.600 -0.054 0.000 0.973 30 E CA -1.993 54.365 56.400 -0.068 0.000 0.849 30 E CB 1.859 31.521 29.700 -0.064 0.000 1.198 30 E HN 0.361 nan 8.360 nan 0.000 0.407 31 P HA -0.317 nan 4.420 nan 0.000 0.219 31 P C 1.227 178.503 177.300 -0.040 0.000 1.158 31 P CA 1.864 64.937 63.100 -0.046 0.000 0.895 31 P CB 0.045 31.716 31.700 -0.048 0.000 0.792 32 K N -0.169 120.210 120.400 -0.035 0.000 2.160 32 K HA -0.195 4.149 4.320 0.041 0.000 0.206 32 K C 0.576 177.163 176.600 -0.022 0.000 1.047 32 K CA 1.767 58.039 56.287 -0.026 0.000 0.930 32 K CB -0.504 31.985 32.500 -0.019 0.000 0.720 32 K HN 0.183 nan 8.250 nan 0.000 0.450 33 D N 0.809 121.194 120.400 -0.024 0.000 2.349 33 D HA 0.036 4.700 4.640 0.041 0.000 0.214 33 D C 0.042 176.331 176.300 -0.019 0.000 1.063 33 D CA -0.037 53.952 54.000 -0.019 0.000 0.847 33 D CB 0.546 41.334 40.800 -0.020 0.000 0.933 33 D HN -0.073 nan 8.370 nan 0.000 0.513 34 V N 1.909 121.809 119.914 -0.022 0.000 2.555 34 V HA 0.029 4.174 4.120 0.041 0.000 0.286 34 V C 0.494 176.577 176.094 -0.017 0.000 1.044 34 V CA -0.351 61.937 62.300 -0.020 0.000 1.026 34 V CB 1.730 33.540 31.823 -0.022 0.000 0.981 34 V HN 0.030 nan 8.190 nan 0.000 0.480 35 D N 3.845 124.237 120.400 -0.012 0.000 2.232 35 D HA 0.273 4.937 4.640 0.041 0.000 0.242 35 D C 0.380 176.674 176.300 -0.010 0.000 1.093 35 D CA -0.310 53.684 54.000 -0.010 0.000 0.845 35 D CB 2.113 42.910 40.800 -0.006 0.000 1.124 35 D HN 0.444 nan 8.370 nan 0.000 0.467 36 V N 1.350 121.256 119.914 -0.013 0.000 3.176 36 V HA 0.224 4.368 4.120 0.041 0.000 0.332 36 V C 0.594 176.681 176.094 -0.012 0.000 1.414 36 V CA -0.354 61.939 62.300 -0.013 0.000 1.133 36 V CB -0.526 31.285 31.823 -0.020 0.000 1.088 36 V HN 0.438 nan 8.190 nan 0.000 0.473 37 S N 0.388 116.081 115.700 -0.011 0.000 2.593 37 S HA 0.586 5.080 4.470 0.041 0.000 0.269 37 S C 0.149 174.739 174.600 -0.017 0.000 1.334 37 S CA 0.306 58.497 58.200 -0.015 0.000 1.015 37 S CB 1.472 64.665 63.200 -0.013 0.000 0.912 37 S HN 0.778 nan 8.310 nan 0.000 0.541 38 T N 0.304 114.839 114.554 -0.031 0.000 3.012 38 T HA 0.393 4.767 4.350 0.041 0.000 0.330 38 T C -1.162 173.481 174.700 -0.095 0.000 1.321 38 T CA -0.762 61.314 62.100 -0.040 0.000 1.067 38 T CB 1.281 70.135 68.868 -0.023 0.000 1.235 38 T HN 0.865 nan 8.240 nan 0.000 0.479 39 R N 4.172 124.584 120.500 -0.147 0.000 2.297 39 R HA 0.563 4.928 4.340 0.041 0.000 0.308 39 R C 1.204 177.144 176.300 -0.601 0.000 1.029 39 R CA -0.316 55.583 56.100 -0.334 0.000 0.929 39 R CB 0.352 30.447 30.300 -0.342 0.000 1.046 39 R HN 0.758 nan 8.270 nan 0.000 0.461 40 I N -0.467 119.768 120.570 -0.557 0.000 4.139 40 I HA 0.278 4.472 4.170 0.041 0.000 0.320 40 I C -0.126 175.711 176.117 -0.467 0.000 1.290 40 I CA -0.336 60.693 61.300 -0.451 0.000 1.253 40 I CB 0.875 38.781 38.000 -0.157 0.000 1.122 40 I HN 0.538 nan 8.210 nan 0.000 0.421 41 T N -3.308 110.969 114.554 -0.462 0.000 2.843 41 T HA 0.467 4.841 4.350 0.041 0.000 0.302 41 T C -2.544 172.106 174.700 -0.083 0.000 1.232 41 T CA -1.371 60.664 62.100 -0.107 0.000 1.009 41 T CB 1.721 70.594 68.868 0.007 0.000 1.254 41 T HN -0.338 nan 8.240 nan 0.000 0.504 42 P HA -0.065 nan 4.420 nan 0.000 0.217 42 P C 0.809 178.130 177.300 0.035 0.000 1.151 42 P CA 1.141 64.308 63.100 0.112 0.000 0.849 42 P CB 0.036 31.812 31.700 0.127 0.000 0.787 43 N N -1.381 117.331 118.700 0.020 0.000 2.238 43 N HA 0.126 4.890 4.740 0.041 0.000 0.222 43 N C -0.682 174.818 175.510 -0.016 0.000 1.133 43 N CA 0.221 53.275 53.050 0.007 0.000 0.854 43 N CB 1.344 39.844 38.487 0.022 0.000 1.041 43 N HN 0.015 nan 8.380 nan 0.000 0.510 44 V N 0.994 120.877 119.914 -0.051 0.000 2.567 44 V HA 0.288 4.433 4.120 0.041 0.000 0.298 44 V C -0.381 175.648 176.094 -0.109 0.000 1.047 44 V CA -0.847 61.415 62.300 -0.064 0.000 0.880 44 V CB 2.745 34.536 31.823 -0.055 0.000 1.009 44 V HN -0.049 nan 8.190 nan 0.000 0.429 45 K N 4.934 125.287 120.400 -0.079 0.000 2.376 45 K HA 0.743 5.087 4.320 0.041 0.000 0.257 45 K C -1.229 175.337 176.600 -0.057 0.000 0.939 45 K CA -0.613 55.622 56.287 -0.086 0.000 0.809 45 K CB 1.538 34.000 32.500 -0.064 0.000 1.121 45 K HN 0.612 nan 8.250 nan 0.000 0.425 46 L N 3.266 124.454 121.223 -0.059 0.000 2.360 46 L HA 0.315 4.680 4.340 0.041 0.000 0.271 46 L C 0.961 177.814 176.870 -0.028 0.000 1.057 46 L CA -0.900 53.917 54.840 -0.039 0.000 0.803 46 L CB 1.078 43.114 42.059 -0.039 0.000 1.207 46 L HN 0.697 nan 8.230 nan 0.000 0.445 47 N N 1.845 120.535 118.700 -0.017 0.000 2.422 47 N HA 0.145 4.910 4.740 0.041 0.000 0.181 47 N C -0.134 175.369 175.510 -0.013 0.000 1.080 47 N CA 0.510 53.554 53.050 -0.011 0.000 0.893 47 N CB 0.428 38.915 38.487 -0.000 0.000 0.973 47 N HN 0.532 nan 8.380 nan 0.000 0.456 48 I N -3.032 117.529 120.570 -0.016 0.000 2.722 48 I HA 0.425 4.620 4.170 0.041 0.000 0.295 48 I C -2.702 173.403 176.117 -0.020 0.000 1.161 48 I CA -2.389 58.900 61.300 -0.019 0.000 1.032 48 I CB 3.071 41.059 38.000 -0.020 0.000 1.244 48 I HN -0.319 nan 8.210 nan 0.000 0.421 49 P HA 0.333 nan 4.420 nan 0.000 0.228 49 P C -0.653 176.640 177.300 -0.011 0.000 1.748 49 P CA 0.336 63.429 63.100 -0.012 0.000 0.909 49 P CB -0.388 31.311 31.700 -0.001 0.000 1.882 50 I N 0.811 121.371 120.570 -0.018 0.000 2.607 50 I HA 0.344 4.538 4.170 0.041 0.000 0.290 50 I C -0.595 175.511 176.117 -0.020 0.000 1.129 50 I CA -1.155 60.134 61.300 -0.019 0.000 1.042 50 I CB 2.339 40.323 38.000 -0.027 0.000 1.242 50 I HN -0.188 nan 8.210 nan 0.000 0.421 51 L N 4.419 125.633 121.223 -0.015 0.000 2.354 51 L HA 0.540 4.904 4.340 0.041 0.000 0.269 51 L C 0.149 177.011 176.870 -0.013 0.000 1.005 51 L CA -0.361 54.471 54.840 -0.014 0.000 0.819 51 L CB 2.172 44.227 42.059 -0.008 0.000 1.311 51 L HN 0.646 nan 8.230 nan 0.000 0.423 52 S N 0.999 116.691 115.700 -0.013 0.000 2.525 52 S HA 0.806 5.301 4.470 0.041 0.000 0.278 52 S C 0.173 174.778 174.600 0.010 0.000 1.234 52 S CA -0.680 57.513 58.200 -0.011 0.000 1.058 52 S CB 1.320 64.508 63.200 -0.019 0.000 0.983 52 S HN 0.834 nan 8.310 nan 0.000 0.495 53 A N 2.368 125.200 122.820 0.021 0.000 2.520 53 A HA 0.511 4.855 4.320 0.041 0.000 0.235 53 A C 0.873 178.493 177.584 0.060 0.000 1.065 53 A CA -0.043 52.021 52.037 0.045 0.000 0.764 53 A CB -0.478 18.565 19.000 0.072 0.000 1.002 53 A HN 1.700 nan 8.150 nan 0.000 0.502 54 A N 2.915 125.773 122.820 0.064 0.000 3.056 54 A HA 0.548 4.892 4.320 0.041 0.000 0.274 54 A C 0.180 177.830 177.584 0.109 0.000 1.661 54 A CA -0.063 52.032 52.037 0.096 0.000 1.363 54 A CB -0.868 18.176 19.000 0.073 0.000 1.139 54 A HN 0.749 nan 8.150 nan 0.000 0.598 55 M N 0.521 120.172 119.600 0.084 0.000 2.530 55 M HA 0.249 4.753 4.480 0.041 0.000 0.307 55 M C 0.170 176.344 176.300 -0.210 0.000 1.161 55 M CA -0.784 54.503 55.300 -0.022 0.000 0.903 55 M CB 2.201 34.828 32.600 0.045 0.000 1.711 55 M HN 0.520 nan 8.290 nan 0.000 0.451 56 D N -0.778 119.298 120.400 -0.541 0.000 2.392 56 D HA -0.106 4.558 4.640 0.041 0.000 0.228 56 D C 1.107 177.266 176.300 -0.236 0.000 1.003 56 D CA 1.051 54.565 54.000 -0.811 0.000 0.917 56 D CB -0.400 39.950 40.800 -0.749 0.000 0.890 56 D HN 0.729 nan 8.370 nan 0.000 0.532 57 T N -3.838 110.669 114.554 -0.077 0.000 3.085 57 T HA 0.356 4.730 4.350 0.041 0.000 0.264 57 T C 1.185 175.934 174.700 0.082 0.000 1.019 57 T CA -0.226 61.900 62.100 0.044 0.000 0.910 57 T CB 0.354 69.301 68.868 0.131 0.000 1.059 57 T HN 0.062 nan 8.240 nan 0.000 0.542 58 V N 0.224 120.173 119.914 0.057 0.000 3.102 58 V HA 0.303 4.447 4.120 0.041 0.000 0.225 58 V C 0.479 176.590 176.094 0.029 0.000 1.301 58 V CA 0.278 62.604 62.300 0.042 0.000 1.308 58 V CB 0.682 32.544 31.823 0.065 0.000 1.129 58 V HN 0.426 nan 8.190 nan 0.000 0.502 59 T N 2.322 116.922 114.554 0.077 0.000 2.864 59 T HA 0.579 4.954 4.350 0.041 0.000 0.299 59 T C -0.546 174.243 174.700 0.149 0.000 1.011 59 T CA -0.318 61.830 62.100 0.081 0.000 0.975 59 T CB 1.672 70.580 68.868 0.065 0.000 0.962 59 T HN 0.316 nan 8.240 nan 0.000 0.448 60 E N 1.256 121.493 120.200 0.061 0.000 2.476 60 E HA 0.284 4.658 4.350 0.041 0.000 0.246 60 E C 0.873 177.483 176.600 0.016 0.000 0.872 60 E CA -1.064 55.374 56.400 0.064 0.000 0.867 60 E CB 1.049 30.795 29.700 0.077 0.000 1.533 60 E HN 0.682 nan 8.360 nan 0.000 0.399 61 W N 1.151 122.446 121.300 -0.008 0.000 2.325 61 W HA -0.199 4.486 4.660 0.041 0.000 0.299 61 W C 1.192 177.704 176.519 -0.013 0.000 1.215 61 W CA 1.621 58.956 57.345 -0.016 0.000 1.244 61 W CB -0.510 28.938 29.460 -0.020 0.000 1.140 61 W HN 0.691 nan 8.180 nan 0.000 0.523 62 E N 0.750 120.292 120.200 -1.097 0.000 2.077 62 E HA -0.277 4.098 4.350 0.041 0.000 0.193 62 E C 2.292 178.655 176.600 -0.395 0.000 0.989 62 E CA 1.952 57.752 56.400 -1.000 0.000 0.800 62 E CB -0.307 28.746 29.700 -1.077 0.000 0.746 62 E HN 0.171 nan 8.360 nan 0.000 0.452 63 M N 0.740 120.176 119.600 -0.274 0.000 2.099 63 M HA -0.060 4.444 4.480 0.041 0.000 0.262 63 M C 2.055 178.299 176.300 -0.093 0.000 1.067 63 M CA 2.024 57.235 55.300 -0.148 0.000 1.124 63 M CB -0.496 32.046 32.600 -0.096 0.000 1.353 63 M HN 0.105 nan 8.290 nan 0.000 0.410 64 A N -0.656 122.133 122.820 -0.052 0.000 1.917 64 A HA -0.133 4.211 4.320 0.041 0.000 0.219 64 A C 2.216 179.793 177.584 -0.013 0.000 1.182 64 A CA 2.229 54.261 52.037 -0.009 0.000 0.633 64 A CB -1.411 17.612 19.000 0.039 0.000 0.819 64 A HN 0.425 nan 8.150 nan 0.000 0.448 65 V N -0.358 119.555 119.914 -0.002 0.000 2.295 65 V HA -0.232 3.912 4.120 0.041 0.000 0.246 65 V C 3.059 179.093 176.094 -0.100 0.000 1.049 65 V CA 1.954 64.248 62.300 -0.009 0.000 1.024 65 V CB -1.178 30.685 31.823 0.067 0.000 0.648 65 V HN 0.635 nan 8.190 nan 0.000 0.447 66 A N -0.632 122.114 122.820 -0.122 0.000 1.902 66 A HA -0.208 4.136 4.320 0.041 0.000 0.217 66 A C 2.234 179.747 177.584 -0.119 0.000 1.181 66 A CA 1.942 53.892 52.037 -0.145 0.000 0.623 66 A CB -0.444 18.480 19.000 -0.128 0.000 0.818 66 A HN 0.399 nan 8.150 nan 0.000 0.443 67 M N -0.358 119.191 119.600 -0.085 0.000 2.067 67 M HA -0.113 4.392 4.480 0.041 0.000 0.260 67 M C 2.557 178.822 176.300 -0.058 0.000 1.069 67 M CA 1.724 56.987 55.300 -0.062 0.000 1.117 67 M CB -1.612 30.961 32.600 -0.045 0.000 1.334 67 M HN 0.476 nan 8.290 nan 0.000 0.407 68 A N 0.041 122.827 122.820 -0.057 0.000 1.933 68 A HA -0.168 4.177 4.320 0.041 0.000 0.218 68 A C 2.299 179.844 177.584 -0.064 0.000 1.175 68 A CA 1.569 53.578 52.037 -0.047 0.000 0.628 68 A CB -0.662 18.319 19.000 -0.032 0.000 0.814 68 A HN 0.478 nan 8.150 nan 0.000 0.444 69 R N -0.445 119.974 120.500 -0.136 0.000 2.152 69 R HA -0.075 4.289 4.340 0.041 0.000 0.232 69 R C 1.203 177.454 176.300 -0.082 0.000 1.117 69 R CA 1.222 57.196 56.100 -0.210 0.000 0.981 69 R CB -0.055 29.871 30.300 -0.623 0.000 0.870 69 R HN 0.461 nan 8.270 nan 0.000 0.451 70 E N -1.068 119.097 120.200 -0.060 0.000 2.474 70 E HA 0.079 4.454 4.350 0.041 0.000 0.194 70 E C 1.107 177.711 176.600 0.007 0.000 1.041 70 E CA 0.690 57.090 56.400 -0.000 0.000 0.874 70 E CB 1.052 30.748 29.700 -0.006 0.000 0.914 70 E HN 0.511 nan 8.360 nan 0.000 0.498 71 G N 0.550 109.346 108.800 -0.006 0.000 2.184 71 G HA2 -0.197 3.787 3.960 0.041 0.000 0.206 71 G HA3 -0.197 3.787 3.960 0.041 0.000 0.206 71 G C 0.679 175.570 174.900 -0.015 0.000 0.995 71 G CA -0.034 45.064 45.100 -0.004 0.000 0.651 71 G HN 0.539 nan 8.290 nan 0.000 0.511 72 G N -0.881 107.906 108.800 -0.021 0.000 2.606 72 G HA2 0.762 4.747 3.960 0.041 0.000 0.262 72 G HA3 0.762 4.747 3.960 0.041 0.000 0.262 72 G C -0.802 174.084 174.900 -0.025 0.000 1.394 72 G CA -0.242 44.843 45.100 -0.024 0.000 1.044 72 G HN 1.097 nan 8.290 nan 0.000 0.553 73 L N -0.605 120.604 121.223 -0.024 0.000 2.464 73 L HA 0.718 5.083 4.340 0.041 0.000 0.266 73 L C 0.133 176.993 176.870 -0.016 0.000 0.965 73 L CA -0.339 54.490 54.840 -0.020 0.000 0.833 73 L CB 1.867 43.914 42.059 -0.019 0.000 1.296 73 L HN 0.742 nan 8.230 nan 0.000 0.405 74 G N 3.451 112.244 108.800 -0.012 0.000 2.356 74 G HA2 0.575 4.559 3.960 0.041 0.000 0.322 74 G HA3 0.575 4.559 3.960 0.041 0.000 0.322 74 G C -1.357 173.545 174.900 0.003 0.000 1.125 74 G CA -0.475 44.622 45.100 -0.006 0.000 0.885 74 G HN 0.465 nan 8.290 nan 0.000 0.467 75 V N 4.614 124.534 119.914 0.010 0.000 2.293 75 V HA 0.188 4.333 4.120 0.041 0.000 0.275 75 V C 0.188 176.299 176.094 0.028 0.000 1.021 75 V CA -0.991 61.316 62.300 0.012 0.000 0.815 75 V CB 0.879 32.708 31.823 0.010 0.000 1.025 75 V HN 0.546 nan 8.190 nan 0.000 0.448 76 I N 5.099 125.676 120.570 0.012 0.000 2.741 76 I HA 0.044 4.238 4.170 0.041 0.000 0.288 76 I C 1.042 177.145 176.117 -0.024 0.000 1.192 76 I CA 0.347 61.640 61.300 -0.012 0.000 1.426 76 I CB -0.259 37.713 38.000 -0.047 0.000 1.367 76 I HN 0.854 nan 8.210 nan 0.000 0.563 77 H N 6.502 125.574 119.070 0.003 0.000 2.745 77 H HA 0.288 4.868 4.556 0.041 0.000 0.373 77 H C 0.768 176.087 175.328 -0.015 0.000 1.226 77 H CA -0.621 55.426 56.048 -0.001 0.000 1.435 77 H CB 0.455 30.220 29.762 0.006 0.000 1.461 77 H HN 0.569 nan 8.280 nan 0.000 0.616 78 R N 0.983 121.539 120.500 0.093 0.000 2.466 78 R HA 0.120 4.484 4.340 0.041 0.000 0.279 78 R C -0.295 176.060 176.300 0.091 0.000 0.976 78 R CA -0.286 55.827 56.100 0.021 0.000 1.081 78 R CB -0.294 30.029 30.300 0.039 0.000 1.215 78 R HN 0.456 nan 8.270 nan 0.000 0.546 79 N N 2.310 121.205 118.700 0.325 0.000 3.250 79 N HA 0.159 4.923 4.740 0.041 0.000 0.307 79 N C -0.655 174.814 175.510 -0.069 0.000 1.355 79 N CA -0.303 52.889 53.050 0.238 0.000 1.192 79 N CB 0.127 38.760 38.487 0.242 0.000 1.478 79 N HN 0.501 nan 8.380 nan 0.000 0.543 80 M N -2.668 116.642 119.600 -0.483 0.000 2.949 80 M HA 0.558 5.062 4.480 0.041 0.000 0.270 80 M C -0.106 175.732 176.300 -0.769 0.000 1.221 80 M CA -1.237 53.442 55.300 -1.036 0.000 0.818 80 M CB 0.486 32.795 32.600 -0.486 0.000 1.635 80 M HN -0.089 nan 8.290 nan 0.000 0.492 81 G N 0.359 108.821 108.800 -0.563 0.000 2.606 81 G HA2 0.452 4.437 3.960 0.041 0.000 0.252 81 G HA3 0.452 4.437 3.960 0.041 0.000 0.252 81 G C 0.462 175.308 174.900 -0.092 0.000 1.206 81 G CA -0.766 44.259 45.100 -0.125 0.000 0.861 81 G HN 0.769 nan 8.290 nan 0.000 0.561 82 I N -0.462 120.096 120.570 -0.019 0.000 2.179 82 I HA -0.173 4.022 4.170 0.041 0.000 0.242 82 I C 2.622 178.722 176.117 -0.029 0.000 1.088 82 I CA 1.637 62.926 61.300 -0.019 0.000 1.357 82 I CB -0.137 37.869 38.000 0.010 0.000 1.051 82 I HN 0.768 nan 8.210 nan 0.000 0.409 83 E N 1.211 121.401 120.200 -0.018 0.000 2.110 83 E HA -0.244 4.131 4.350 0.041 0.000 0.193 83 E C 1.978 178.555 176.600 -0.038 0.000 0.988 83 E CA 1.277 57.665 56.400 -0.020 0.000 0.804 83 E CB 0.091 29.787 29.700 -0.007 0.000 0.745 83 E HN 0.501 nan 8.360 nan 0.000 0.458 84 E N 0.437 120.605 120.200 -0.055 0.000 2.031 84 E HA -0.262 4.113 4.350 0.041 0.000 0.193 84 E C 2.218 178.768 176.600 -0.084 0.000 0.994 84 E CA 1.271 57.627 56.400 -0.072 0.000 0.800 84 E CB -0.180 29.452 29.700 -0.113 0.000 0.752 84 E HN 0.310 nan 8.360 nan 0.000 0.447 85 Q N 0.768 120.503 119.800 -0.109 0.000 2.124 85 Q HA -0.161 4.204 4.340 0.041 0.000 0.202 85 Q C 2.247 178.208 176.000 -0.064 0.000 0.977 85 Q CA 1.176 56.914 55.803 -0.109 0.000 0.850 85 Q CB 0.150 28.816 28.738 -0.121 0.000 0.901 85 Q HN 0.119 nan 8.270 nan 0.000 0.429 86 V N 1.030 120.914 119.914 -0.049 0.000 2.343 86 V HA -0.218 3.927 4.120 0.041 0.000 0.247 86 V C 2.380 178.449 176.094 -0.041 0.000 1.051 86 V CA 1.875 64.154 62.300 -0.035 0.000 1.036 86 V CB -0.539 31.268 31.823 -0.026 0.000 0.654 86 V HN 0.390 nan 8.190 nan 0.000 0.451 87 E N -0.110 120.059 120.200 -0.050 0.000 2.051 87 E HA -0.206 4.168 4.350 0.041 0.000 0.192 87 E C 2.375 178.929 176.600 -0.077 0.000 0.991 87 E CA 1.241 57.600 56.400 -0.068 0.000 0.799 87 E CB -0.222 29.435 29.700 -0.071 0.000 0.748 87 E HN 0.571 nan 8.360 nan 0.000 0.449 88 Q N 0.165 119.937 119.800 -0.047 0.000 2.077 88 Q HA -0.142 4.223 4.340 0.041 0.000 0.206 88 Q C 2.425 178.436 176.000 0.019 0.000 0.989 88 Q CA 1.333 57.142 55.803 0.010 0.000 0.853 88 Q CB -0.668 28.089 28.738 0.032 0.000 0.907 88 Q HN 0.213 nan 8.270 nan 0.000 0.418 89 V N 1.389 121.301 119.914 -0.004 0.000 2.343 89 V HA -0.255 3.890 4.120 0.041 0.000 0.247 89 V C 2.299 178.387 176.094 -0.011 0.000 1.051 89 V CA 1.827 64.128 62.300 0.002 0.000 1.036 89 V CB -0.420 31.398 31.823 -0.007 0.000 0.654 89 V HN 0.345 nan 8.190 nan 0.000 0.451 90 K N -0.443 119.936 120.400 -0.036 0.000 2.097 90 K HA -0.177 4.168 4.320 0.041 0.000 0.206 90 K C 2.400 178.956 176.600 -0.074 0.000 1.049 90 K CA 1.332 57.590 56.287 -0.049 0.000 0.933 90 K CB -0.214 32.251 32.500 -0.059 0.000 0.717 90 K HN 0.279 nan 8.250 nan 0.000 0.442 91 R N 0.671 121.100 120.500 -0.120 0.000 2.092 91 R HA -0.093 4.271 4.340 0.041 0.000 0.231 91 R C 2.064 178.314 176.300 -0.083 0.000 1.119 91 R CA 0.915 56.887 56.100 -0.213 0.000 0.970 91 R CB 0.003 30.017 30.300 -0.475 0.000 0.864 91 R HN -0.011 nan 8.270 nan 0.000 0.440 92 V N 1.257 121.187 119.914 0.027 0.000 2.358 92 V HA -0.207 3.938 4.120 0.041 0.000 0.246 92 V C 2.069 178.188 176.094 0.041 0.000 1.047 92 V CA 1.524 63.880 62.300 0.093 0.000 1.035 92 V CB -0.290 31.594 31.823 0.102 0.000 0.658 92 V HN 0.232 nan 8.190 nan 0.000 0.452 93 K N 1.106 121.514 120.400 0.013 0.000 2.211 93 K HA -0.109 4.236 4.320 0.041 0.000 0.203 93 K C 1.833 178.433 176.600 -0.000 0.000 1.050 93 K CA 1.150 57.441 56.287 0.006 0.000 0.945 93 K CB -0.358 32.141 32.500 -0.002 0.000 0.732 93 K HN 0.640 nan 8.250 nan 0.000 0.451 94 R N 0.051 120.541 120.500 -0.016 0.000 2.515 94 R HA 0.427 4.792 4.340 0.041 0.000 0.294 94 R C 0.500 176.793 176.300 -0.012 0.000 1.021 94 R CA -0.116 55.971 56.100 -0.020 0.000 1.081 94 R CB 0.150 30.424 30.300 -0.043 0.000 1.263 94 R HN -0.115 nan 8.270 nan 0.000 0.557 208 Y N 1.890 122.198 120.300 0.014 0.000 2.805 208 Y HA 0.204 4.779 4.550 0.041 0.000 0.339 208 Y C 1.043 176.951 175.900 0.014 0.000 1.012 208 Y CA -1.009 57.100 58.100 0.015 0.000 1.262 208 Y CB 1.048 39.518 38.460 0.017 0.000 1.100 208 Y HN 0.531 nan 8.280 nan 0.000 0.559 209 K N -0.119 120.338 120.400 0.095 0.000 2.211 209 K HA -0.183 4.161 4.320 0.041 0.000 0.204 209 K C -0.123 176.520 176.600 0.071 0.000 1.047 209 K CA 2.074 58.400 56.287 0.064 0.000 0.935 209 K CB -0.070 32.452 32.500 0.037 0.000 0.728 209 K HN 0.537 nan 8.250 nan 0.000 0.452 210 N N 0.774 119.527 118.700 0.089 0.000 2.230 210 N HA 0.160 4.925 4.740 0.041 0.000 0.202 210 N C -0.401 175.142 175.510 0.056 0.000 1.119 210 N CA -0.104 52.983 53.050 0.062 0.000 0.851 210 N CB 0.885 39.404 38.487 0.054 0.000 0.990 210 N HN 0.291 nan 8.380 nan 0.000 0.497 211 A N 0.956 123.824 122.820 0.080 0.000 2.531 211 A HA 0.254 4.599 4.320 0.041 0.000 0.236 211 A C 0.418 178.020 177.584 0.030 0.000 1.062 211 A CA -0.286 51.782 52.037 0.051 0.000 0.760 211 A CB 0.083 19.130 19.000 0.079 0.000 0.995 211 A HN 0.122 nan 8.150 nan 0.000 0.501 212 V N 1.180 121.101 119.914 0.011 0.000 2.394 212 V HA 0.764 4.908 4.120 0.041 0.000 0.282 212 V C 0.028 176.127 176.094 0.008 0.000 1.031 212 V CA -0.795 61.509 62.300 0.006 0.000 0.881 212 V CB 0.577 32.397 31.823 -0.006 0.000 0.982 212 V HN 0.922 nan 8.190 nan 0.000 0.451 213 R N 2.446 122.953 120.500 0.012 0.000 2.867 213 R HA 0.585 4.950 4.340 0.041 0.000 0.268 213 R C -0.931 175.375 176.300 0.010 0.000 1.014 213 R CA -0.805 55.303 56.100 0.014 0.000 0.946 213 R CB 1.781 32.094 30.300 0.022 0.000 1.208 213 R HN 0.925 nan 8.270 nan 0.000 0.477 214 D N 0.124 120.530 120.400 0.011 0.000 2.425 214 D HA 0.026 4.690 4.640 0.041 0.000 0.274 214 D C 0.363 176.669 176.300 0.010 0.000 1.242 214 D CA -0.427 53.579 54.000 0.009 0.000 1.060 214 D CB 0.374 41.179 40.800 0.010 0.000 1.112 214 D HN 0.410 nan 8.370 nan 0.000 0.561 215 E N -1.212 118.994 120.200 0.010 0.000 2.265 215 E HA -0.061 4.314 4.350 0.041 0.000 0.196 215 E C 0.618 177.224 176.600 0.010 0.000 0.996 215 E CA 0.794 57.199 56.400 0.010 0.000 0.832 215 E CB -0.275 29.430 29.700 0.009 0.000 0.756 215 E HN 0.309 nan 8.360 nan 0.000 0.491 216 N N -0.230 118.476 118.700 0.010 0.000 2.276 216 N HA 0.105 4.869 4.740 0.041 0.000 0.212 216 N C 0.580 176.098 175.510 0.013 0.000 1.127 216 N CA 0.742 53.798 53.050 0.010 0.000 0.834 216 N CB 1.140 39.633 38.487 0.009 0.000 1.014 216 N HN 0.236 nan 8.380 nan 0.000 0.491 217 G N 1.035 109.844 108.800 0.015 0.000 2.153 217 G HA2 -0.286 3.699 3.960 0.041 0.000 0.252 217 G HA3 -0.286 3.699 3.960 0.041 0.000 0.252 217 G C -0.199 174.715 174.900 0.023 0.000 0.994 217 G CA 0.083 45.196 45.100 0.020 0.000 0.698 217 G HN 0.429 nan 8.290 nan 0.000 0.521 218 E N -0.371 119.840 120.200 0.018 0.000 2.266 218 E HA 0.542 4.916 4.350 0.041 0.000 0.277 218 E C 0.852 177.463 176.600 0.017 0.000 1.018 218 E CA -0.893 55.518 56.400 0.018 0.000 0.840 218 E CB 1.214 30.922 29.700 0.013 0.000 1.082 218 E HN 0.297 nan 8.360 nan 0.000 0.395 219 L N 3.231 124.465 121.223 0.019 0.000 2.525 219 L HA 0.014 4.378 4.340 0.041 0.000 0.278 219 L C 0.389 177.265 176.870 0.010 0.000 1.218 219 L CA 0.042 54.890 54.840 0.013 0.000 0.878 219 L CB -0.116 41.949 42.059 0.010 0.000 1.127 219 L HN 0.362 nan 8.230 nan 0.000 0.492 220 L N 3.552 124.778 121.223 0.005 0.000 2.473 220 L HA 0.401 4.765 4.340 0.041 0.000 0.268 220 L C 0.045 176.918 176.870 0.005 0.000 1.215 220 L CA 0.110 54.953 54.840 0.004 0.000 0.823 220 L CB 1.200 43.258 42.059 -0.002 0.000 1.099 220 L HN 0.384 nan 8.230 nan 0.000 0.483 221 V N 0.920 120.838 119.914 0.006 0.000 3.077 221 V HA 0.800 4.945 4.120 0.041 0.000 0.299 221 V C -1.123 174.974 176.094 0.005 0.000 1.276 221 V CA -0.294 62.011 62.300 0.009 0.000 0.993 221 V CB 2.157 33.991 31.823 0.019 0.000 1.076 221 V HN 0.923 nan 8.190 nan 0.000 0.434 222 A N 3.950 126.771 122.820 0.002 0.000 2.387 222 A HA 1.105 5.449 4.320 0.041 0.000 0.303 222 A C -0.415 177.165 177.584 -0.006 0.000 1.145 222 A CA -0.162 51.872 52.037 -0.004 0.000 0.801 222 A CB 2.001 20.994 19.000 -0.011 0.000 1.342 222 A HN 2.346 nan 8.150 nan 0.000 0.440 223 A N -0.518 122.293 122.820 -0.015 0.000 2.574 223 A HA 0.803 5.147 4.320 0.041 0.000 0.297 223 A C -0.309 177.258 177.584 -0.029 0.000 1.062 223 A CA 0.087 52.112 52.037 -0.020 0.000 0.686 223 A CB 1.026 20.014 19.000 -0.021 0.000 1.285 223 A HN 2.373 nan 8.150 nan 0.000 0.403 224 A N 0.604 123.411 122.820 -0.022 0.000 2.304 224 A HA 0.831 5.176 4.320 0.041 0.000 0.301 224 A C 0.122 177.697 177.584 -0.016 0.000 1.132 224 A CA 0.121 52.145 52.037 -0.022 0.000 0.819 224 A CB 0.575 19.580 19.000 0.008 0.000 1.094 224 A HN 2.352 nan 8.150 nan 0.000 0.492 225 V N -0.622 119.280 119.914 -0.021 0.000 3.147 225 V HA 0.817 4.961 4.120 0.041 0.000 0.306 225 V C -0.062 176.037 176.094 0.008 0.000 1.209 225 V CA -0.197 62.105 62.300 0.003 0.000 1.023 225 V CB 1.165 32.993 31.823 0.009 0.000 1.059 225 V HN 1.339 nan 8.190 nan 0.000 0.435 226 S N 2.423 118.150 115.700 0.046 0.000 2.592 226 S HA 0.501 4.995 4.470 0.041 0.000 0.271 226 S C -1.063 173.551 174.600 0.023 0.000 1.326 226 S CA -0.598 57.642 58.200 0.066 0.000 1.024 226 S CB 1.235 64.520 63.200 0.142 0.000 0.921 226 S HN 0.875 nan 8.310 nan 0.000 0.527 227 P HA -0.032 nan 4.420 nan 0.000 0.225 227 P C 0.481 177.579 177.300 -0.337 0.000 1.148 227 P CA 1.104 64.068 63.100 -0.226 0.000 0.779 227 P CB -0.120 31.353 31.700 -0.379 0.000 0.780 228 F N -0.624 119.356 119.950 0.049 0.000 2.721 228 F HA 0.191 4.742 4.527 0.041 0.000 0.301 228 F C 1.152 176.975 175.800 0.038 0.000 1.096 228 F CA -0.119 57.904 58.000 0.038 0.000 1.308 228 F CB -0.255 38.761 39.000 0.026 0.000 1.086 228 F HN -0.183 nan 8.300 nan 0.000 0.587 229 D N 1.252 121.757 120.400 0.175 0.000 2.631 229 D HA 0.191 4.855 4.640 0.041 0.000 0.227 229 D C 1.480 177.835 176.300 0.092 0.000 1.146 229 D CA 0.235 54.310 54.000 0.125 0.000 1.009 229 D CB -0.136 40.726 40.800 0.103 0.000 1.057 229 D HN 0.240 nan 8.370 nan 0.000 0.509 230 I N 1.296 121.919 120.570 0.089 0.000 2.315 230 I HA -0.238 3.956 4.170 0.041 0.000 0.248 230 I C 2.284 178.435 176.117 0.057 0.000 1.117 230 I CA 0.689 62.030 61.300 0.069 0.000 1.404 230 I CB 0.067 38.100 38.000 0.056 0.000 1.071 230 I HN 0.116 nan 8.210 nan 0.000 0.419 231 K N 1.559 121.991 120.400 0.054 0.000 2.063 231 K HA -0.216 4.129 4.320 0.041 0.000 0.208 231 K C 2.234 178.858 176.600 0.040 0.000 1.048 231 K CA 1.591 57.904 56.287 0.042 0.000 0.928 231 K CB -0.274 32.250 32.500 0.041 0.000 0.713 231 K HN 0.096 nan 8.250 nan 0.000 0.442 232 R N -0.355 120.172 120.500 0.045 0.000 2.066 232 R HA -0.060 4.305 4.340 0.041 0.000 0.232 232 R C 2.107 178.428 176.300 0.036 0.000 1.131 232 R CA 1.401 57.523 56.100 0.035 0.000 0.955 232 R CB -0.479 29.844 30.300 0.037 0.000 0.851 232 R HN 0.276 nan 8.270 nan 0.000 0.432 233 A N 1.205 124.056 122.820 0.051 0.000 1.908 233 A HA -0.167 4.177 4.320 0.041 0.000 0.218 233 A C 2.162 179.780 177.584 0.056 0.000 1.181 233 A CA 1.521 53.597 52.037 0.065 0.000 0.627 233 A CB -0.542 18.520 19.000 0.103 0.000 0.818 233 A HN 0.382 nan 8.150 nan 0.000 0.445 234 I N -0.436 120.162 120.570 0.046 0.000 2.142 234 I HA -0.222 3.973 4.170 0.041 0.000 0.240 234 I C 2.462 178.595 176.117 0.026 0.000 1.078 234 I CA 1.369 62.690 61.300 0.035 0.000 1.343 234 I CB -0.383 37.634 38.000 0.027 0.000 1.046 234 I HN 0.292 nan 8.210 nan 0.000 0.405 235 E N 0.749 120.962 120.200 0.022 0.000 2.110 235 E HA -0.173 4.201 4.350 0.041 0.000 0.193 235 E C 2.321 178.927 176.600 0.011 0.000 0.988 235 E CA 1.152 57.560 56.400 0.013 0.000 0.804 235 E CB -0.334 29.372 29.700 0.010 0.000 0.745 235 E HN 0.515 nan 8.360 nan 0.000 0.458 236 L N 0.639 121.870 121.223 0.014 0.000 2.093 236 L HA -0.181 4.184 4.340 0.041 0.000 0.208 236 L C 2.313 179.194 176.870 0.018 0.000 1.085 236 L CA 1.240 56.086 54.840 0.011 0.000 0.755 236 L CB -0.337 41.729 42.059 0.011 0.000 0.904 236 L HN 0.054 nan 8.230 nan 0.000 0.435 237 D N 0.384 120.802 120.400 0.029 0.000 2.097 237 D HA -0.191 4.474 4.640 0.041 0.000 0.195 237 D C 2.131 178.444 176.300 0.021 0.000 0.989 237 D CA 1.350 55.370 54.000 0.033 0.000 0.827 237 D CB 0.143 40.968 40.800 0.042 0.000 0.966 237 D HN 0.097 nan 8.370 nan 0.000 0.456 238 K N -0.243 120.167 120.400 0.016 0.000 2.209 238 K HA 0.001 4.346 4.320 0.041 0.000 0.204 238 K C 1.837 178.441 176.600 0.006 0.000 1.048 238 K CA 0.951 57.244 56.287 0.010 0.000 0.940 238 K CB -0.013 32.492 32.500 0.008 0.000 0.729 238 K HN 0.109 nan 8.250 nan 0.000 0.451 239 A N 0.609 123.431 122.820 0.004 0.000 2.235 239 A HA 0.163 4.507 4.320 0.041 0.000 0.208 239 A C 1.275 178.859 177.584 0.000 0.000 1.172 239 A CA 0.777 52.812 52.037 -0.002 0.000 0.786 239 A CB -0.340 18.656 19.000 -0.006 0.000 0.804 239 A HN 0.398 nan 8.150 nan 0.000 0.479 240 G N -1.245 107.559 108.800 0.006 0.000 2.142 240 G HA2 -0.135 3.850 3.960 0.041 0.000 0.225 240 G HA3 -0.135 3.850 3.960 0.041 0.000 0.225 240 G C 0.216 175.123 174.900 0.011 0.000 1.015 240 G CA 0.150 45.255 45.100 0.009 0.000 0.716 240 G HN 1.054 nan 8.290 nan 0.000 0.508 241 V N 0.346 120.269 119.914 0.014 0.000 2.715 241 V HA 0.275 4.420 4.120 0.041 0.000 0.299 241 V C 1.326 177.433 176.094 0.021 0.000 1.054 241 V CA 0.740 63.048 62.300 0.015 0.000 1.077 241 V CB 0.921 32.753 31.823 0.015 0.000 0.972 241 V HN 0.377 nan 8.190 nan 0.000 0.484 242 D N 3.696 124.106 120.400 0.017 0.000 2.213 242 D HA 0.067 4.731 4.640 0.041 0.000 0.205 242 D C 0.014 176.329 176.300 0.027 0.000 0.961 242 D CA 1.083 55.095 54.000 0.020 0.000 0.853 242 D CB 0.701 41.507 40.800 0.011 0.000 0.967 242 D HN 0.366 nan 8.370 nan 0.000 0.496 243 V N 2.099 122.024 119.914 0.020 0.000 2.686 243 V HA 0.241 4.385 4.120 0.041 0.000 0.306 243 V C -0.450 175.646 176.094 0.003 0.000 1.065 243 V CA -0.763 61.548 62.300 0.019 0.000 0.894 243 V CB 3.064 34.886 31.823 -0.000 0.000 1.004 243 V HN -0.057 nan 8.190 nan 0.000 0.424 244 I N 4.747 125.320 120.570 0.005 0.000 2.321 244 I HA 0.394 4.588 4.170 0.041 0.000 0.291 244 I C -0.189 175.808 176.117 -0.200 0.000 0.998 244 I CA -0.352 60.918 61.300 -0.050 0.000 1.227 244 I CB 1.803 39.825 38.000 0.038 0.000 1.368 244 I HN 0.282 nan 8.210 nan 0.000 0.466 245 V N 7.753 127.563 119.914 -0.174 0.000 2.328 245 V HA 0.238 4.382 4.120 0.041 0.000 0.278 245 V C 0.278 176.238 176.094 -0.224 0.000 1.021 245 V CA -0.773 61.403 62.300 -0.207 0.000 0.838 245 V CB 1.754 33.514 31.823 -0.104 0.000 0.999 245 V HN 0.382 nan 8.190 nan 0.000 0.447 246 V N 4.388 124.093 119.914 -0.348 0.000 2.421 246 V HA 0.128 4.273 4.120 0.041 0.000 0.271 246 V C 0.155 176.172 176.094 -0.128 0.000 1.031 246 V CA 0.146 62.301 62.300 -0.241 0.000 1.032 246 V CB 1.074 32.729 31.823 -0.279 0.000 1.009 246 V HN 0.952 nan 8.190 nan 0.000 0.477 247 D N 3.878 124.238 120.400 -0.066 0.000 2.460 247 D HA 0.481 5.145 4.640 0.041 0.000 0.232 247 D C -0.332 175.972 176.300 0.007 0.000 1.079 247 D CA 0.014 54.000 54.000 -0.023 0.000 0.864 247 D CB 1.375 42.172 40.800 -0.006 0.000 1.048 247 D HN 0.552 nan 8.370 nan 0.000 0.523 248 T N 1.608 116.171 114.554 0.015 0.000 2.883 248 T HA 0.589 4.964 4.350 0.041 0.000 0.301 248 T C 0.976 175.713 174.700 0.061 0.000 1.158 248 T CA 0.015 62.141 62.100 0.044 0.000 1.007 248 T CB 1.381 70.275 68.868 0.043 0.000 1.186 248 T HN 0.224 nan 8.240 nan 0.000 0.499 249 A N 1.743 124.610 122.820 0.079 0.000 1.902 249 A HA 0.009 4.354 4.320 0.041 0.000 0.217 249 A C 1.040 178.715 177.584 0.152 0.000 1.181 249 A CA 1.337 53.428 52.037 0.089 0.000 0.623 249 A CB -0.592 18.454 19.000 0.075 0.000 0.818 249 A HN 0.854 nan 8.150 nan 0.000 0.443 250 H N -1.782 117.313 119.070 0.042 0.000 2.953 250 H HA 0.516 5.097 4.556 0.042 0.000 0.290 250 H C 0.690 176.058 175.328 0.068 0.000 1.113 250 H CA -0.101 55.980 56.048 0.055 0.000 1.454 250 H CB 1.193 30.989 29.762 0.058 0.000 1.525 250 H HN 0.223 nan 8.280 nan 0.000 0.505 251 A N 3.296 126.141 122.820 0.042 0.000 2.119 251 A HA -0.127 4.218 4.320 0.041 0.000 0.217 251 A C 1.158 178.685 177.584 -0.095 0.000 1.153 251 A CA 0.635 52.650 52.037 -0.037 0.000 0.692 251 A CB -0.571 18.417 19.000 -0.019 0.000 0.799 251 A HN 0.887 nan 8.150 nan 0.000 0.458 252 H N 0.735 119.563 119.070 -0.404 0.000 2.989 252 H HA 0.110 4.690 4.556 0.040 0.000 0.284 252 H C -0.285 174.772 175.328 -0.452 0.000 1.440 252 H CA -0.465 55.361 56.048 -0.370 0.000 1.209 252 H CB -0.344 29.291 29.762 -0.211 0.000 1.453 252 H HN 0.359 nan 8.280 nan 0.000 0.550 253 N N 1.829 120.413 118.700 -0.195 0.000 2.469 253 N HA 0.026 4.791 4.740 0.041 0.000 0.253 253 N C 0.934 176.440 175.510 -0.007 0.000 0.970 253 N CA -0.315 52.672 53.050 -0.105 0.000 0.940 253 N CB 1.055 39.515 38.487 -0.045 0.000 1.128 253 N HN 0.469 nan 8.380 nan 0.000 0.503 254 L N 2.963 124.186 121.223 0.000 0.000 2.131 254 L HA -0.115 4.250 4.340 0.041 0.000 0.210 254 L C 2.374 179.268 176.870 0.041 0.000 1.092 254 L CA 0.992 55.850 54.840 0.030 0.000 0.759 254 L CB -0.190 41.878 42.059 0.014 0.000 0.903 254 L HN 0.556 nan 8.230 nan 0.000 0.435 255 K N 0.741 121.184 120.400 0.073 0.000 2.097 255 K HA -0.145 4.200 4.320 0.041 0.000 0.205 255 K C 2.185 178.852 176.600 0.113 0.000 1.050 255 K CA 1.222 57.588 56.287 0.132 0.000 0.938 255 K CB -0.026 32.597 32.500 0.205 0.000 0.718 255 K HN 0.254 nan 8.250 nan 0.000 0.442 256 A N 1.196 124.032 122.820 0.027 0.000 1.930 256 A HA -0.082 4.262 4.320 0.041 0.000 0.217 256 A C 2.025 179.467 177.584 -0.237 0.000 1.175 256 A CA 1.128 52.945 52.037 -0.366 0.000 0.627 256 A CB -0.461 18.369 19.000 -0.284 0.000 0.815 256 A HN 0.325 nan 8.150 nan 0.000 0.443 257 I N -0.445 120.090 120.570 -0.058 0.000 2.286 257 I HA -0.264 3.930 4.170 0.041 0.000 0.248 257 I C 2.516 178.587 176.117 -0.077 0.000 1.115 257 I CA 1.816 63.134 61.300 0.030 0.000 1.392 257 I CB -0.198 37.873 38.000 0.119 0.000 1.065 257 I HN 0.404 nan 8.210 nan 0.000 0.418 258 K N 0.511 120.867 120.400 -0.073 0.000 2.097 258 K HA -0.213 4.132 4.320 0.041 0.000 0.206 258 K C 2.313 178.834 176.600 -0.132 0.000 1.049 258 K CA 1.795 58.022 56.287 -0.099 0.000 0.933 258 K CB -0.104 32.378 32.500 -0.031 0.000 0.717 258 K HN 0.114 nan 8.250 nan 0.000 0.442 259 S N 0.111 115.735 115.700 -0.127 0.000 2.402 259 S HA -0.073 4.422 4.470 0.041 0.000 0.229 259 S C 1.917 176.432 174.600 -0.141 0.000 1.021 259 S CA 0.975 59.099 58.200 -0.127 0.000 0.974 259 S CB -0.128 62.941 63.200 -0.219 0.000 0.800 259 S HN 0.329 nan 8.310 nan 0.000 0.484 260 M N 0.694 120.210 119.600 -0.140 0.000 2.117 260 M HA -0.086 4.419 4.480 0.041 0.000 0.262 260 M C 2.207 178.340 176.300 -0.278 0.000 1.065 260 M CA 1.490 56.796 55.300 0.010 0.000 1.114 260 M CB -0.331 32.439 32.600 0.284 0.000 1.361 260 M HN 0.223 nan 8.290 nan 0.000 0.408 261 K N 0.202 120.228 120.400 -0.623 0.000 2.097 261 K HA -0.162 4.183 4.320 0.041 0.000 0.206 261 K C 1.777 178.118 176.600 -0.431 0.000 1.049 261 K CA 1.332 57.123 56.287 -0.827 0.000 0.933 261 K CB -0.141 31.906 32.500 -0.755 0.000 0.717 261 K HN 0.423 nan 8.250 nan 0.000 0.442 262 E N 0.616 120.654 120.200 -0.270 0.000 2.106 262 E HA -0.162 4.213 4.350 0.041 0.000 0.192 262 E C 1.987 178.505 176.600 -0.136 0.000 0.984 262 E CA 0.979 57.281 56.400 -0.162 0.000 0.806 262 E CB -0.003 29.640 29.700 -0.094 0.000 0.750 262 E HN 0.263 nan 8.360 nan 0.000 0.458 263 M N 0.675 120.204 119.600 -0.118 0.000 2.099 263 M HA -0.168 4.336 4.480 0.041 0.000 0.262 263 M C 2.361 178.567 176.300 -0.156 0.000 1.067 263 M CA 1.401 56.678 55.300 -0.039 0.000 1.124 263 M CB 0.082 32.760 32.600 0.129 0.000 1.353 263 M HN -0.115 nan 8.290 nan 0.000 0.410 264 R N 1.113 121.347 120.500 -0.443 0.000 2.103 264 R HA -0.225 4.140 4.340 0.041 0.000 0.242 264 R C 2.018 178.129 176.300 -0.316 0.000 1.142 264 R CA 2.531 58.225 56.100 -0.677 0.000 0.960 264 R CB -0.860 28.952 30.300 -0.813 0.000 0.858 264 R HN 0.730 nan 8.270 nan 0.000 0.439 265 Q N -0.540 119.119 119.800 -0.235 0.000 2.472 265 Q HA -0.028 4.336 4.340 0.041 0.000 0.208 265 Q C 0.934 176.880 176.000 -0.090 0.000 0.958 265 Q CA 1.154 56.871 55.803 -0.143 0.000 0.932 265 Q CB 0.104 28.763 28.738 -0.131 0.000 1.007 265 Q HN 0.302 nan 8.270 nan 0.000 0.508 266 K N 0.747 121.099 120.400 -0.079 0.000 2.353 266 K HA 0.156 4.501 4.320 0.041 0.000 0.195 266 K C 0.193 176.787 176.600 -0.011 0.000 1.031 266 K CA 0.248 56.514 56.287 -0.035 0.000 1.079 266 K CB 1.448 33.936 32.500 -0.020 0.000 0.857 266 K HN 0.170 nan 8.250 nan 0.000 0.535 267 V N -1.896 118.011 119.914 -0.011 0.000 2.864 267 V HA 0.372 4.516 4.120 0.041 0.000 0.314 267 V C -0.299 175.810 176.094 0.025 0.000 1.073 267 V CA -0.804 61.513 62.300 0.028 0.000 0.956 267 V CB 2.078 33.953 31.823 0.088 0.000 1.023 267 V HN -0.138 nan 8.190 nan 0.000 0.435 268 D N 1.536 121.958 120.400 0.037 0.000 2.327 268 D HA 0.301 4.966 4.640 0.041 0.000 0.205 268 D C 1.241 177.576 176.300 0.057 0.000 0.989 268 D CA 1.168 55.189 54.000 0.035 0.000 0.873 268 D CB 0.338 41.153 40.800 0.026 0.000 0.955 268 D HN 0.975 nan 8.370 nan 0.000 0.515 269 A N 1.022 123.888 122.820 0.077 0.000 2.492 269 A HA 0.062 4.406 4.320 0.041 0.000 0.236 269 A C 0.233 177.896 177.584 0.132 0.000 1.078 269 A CA -0.081 52.010 52.037 0.090 0.000 0.773 269 A CB 0.202 19.256 19.000 0.090 0.000 1.023 269 A HN -0.103 nan 8.150 nan 0.000 0.504 270 D N -0.730 119.737 120.400 0.113 0.000 2.378 270 D HA 0.374 5.039 4.640 0.041 0.000 0.238 270 D C -0.926 175.511 176.300 0.228 0.000 1.180 270 D CA 0.859 54.945 54.000 0.144 0.000 0.895 270 D CB 0.277 41.131 40.800 0.089 0.000 1.192 270 D HN 0.302 nan 8.370 nan 0.000 0.438 271 F N 1.308 121.281 119.950 0.037 0.000 2.460 271 F HA 0.452 5.003 4.527 0.041 0.000 0.341 271 F C -0.614 175.196 175.800 0.016 0.000 1.130 271 F CA -0.701 57.322 58.000 0.038 0.000 0.962 271 F CB 0.698 39.741 39.000 0.071 0.000 1.171 271 F HN 0.130 nan 8.300 nan 0.000 0.436 272 I N 6.482 126.923 120.570 -0.214 0.000 2.406 272 I HA 0.387 4.582 4.170 0.041 0.000 0.290 272 I C -1.038 174.901 176.117 -0.296 0.000 0.999 272 I CA -1.063 60.140 61.300 -0.161 0.000 1.124 272 I CB 1.840 39.781 38.000 -0.098 0.000 1.289 272 I HN 0.136 nan 8.210 nan 0.000 0.441 273 V N 5.326 125.125 119.914 -0.192 0.000 2.394 273 V HA 0.735 4.880 4.120 0.041 0.000 0.282 273 V C 0.495 176.526 176.094 -0.105 0.000 1.031 273 V CA -0.280 61.917 62.300 -0.171 0.000 0.881 273 V CB 1.355 33.104 31.823 -0.124 0.000 0.982 273 V HN 0.926 nan 8.190 nan 0.000 0.451 274 G N 3.248 111.997 108.800 -0.085 0.000 2.619 274 G HA2 0.654 4.638 3.960 0.041 0.000 0.296 274 G HA3 0.654 4.638 3.960 0.041 0.000 0.296 274 G C -1.352 173.541 174.900 -0.012 0.000 1.334 274 G CA -0.669 44.408 45.100 -0.038 0.000 0.934 274 G HN 0.536 nan 8.290 nan 0.000 0.476 275 N N -1.112 117.602 118.700 0.024 0.000 2.328 275 N HA 0.765 5.529 4.740 0.041 0.000 0.299 275 N C -0.393 175.152 175.510 0.059 0.000 1.179 275 N CA -0.601 52.468 53.050 0.031 0.000 0.793 275 N CB 2.214 40.726 38.487 0.042 0.000 1.366 275 N HN 0.731 nan 8.380 nan 0.000 0.493 276 I N -3.257 117.339 120.570 0.043 0.000 3.191 276 I HA 0.882 5.077 4.170 0.041 0.000 0.313 276 I C -0.525 175.620 176.117 0.047 0.000 1.193 276 I CA -1.035 60.303 61.300 0.062 0.000 0.968 276 I CB 2.442 40.445 38.000 0.005 0.000 1.262 276 I HN 0.451 nan 8.210 nan 0.000 0.456 277 A N 1.905 124.760 122.820 0.057 0.000 2.716 277 A HA 0.353 4.697 4.320 0.041 0.000 0.252 277 A C -0.234 177.369 177.584 0.032 0.000 1.144 277 A CA -0.109 51.947 52.037 0.032 0.000 0.995 277 A CB -0.071 18.943 19.000 0.022 0.000 1.252 277 A HN 0.703 nan 8.150 nan 0.000 0.593 278 N N 0.943 119.674 118.700 0.052 0.000 2.354 278 N HA 0.332 5.097 4.740 0.041 0.000 0.287 278 N C -2.154 173.373 175.510 0.028 0.000 1.016 278 N CA -1.889 51.195 53.050 0.057 0.000 0.871 278 N CB 2.588 41.147 38.487 0.119 0.000 1.299 278 N HN -0.076 nan 8.380 nan 0.000 0.482 279 P HA -0.148 nan 4.420 nan 0.000 0.219 279 P C 0.578 177.884 177.300 0.011 0.000 1.146 279 P CA 1.210 64.321 63.100 0.018 0.000 0.808 279 P CB 0.551 32.270 31.700 0.032 0.000 0.779 280 K N -0.081 120.343 120.400 0.040 0.000 2.281 280 K HA -0.053 4.291 4.320 0.041 0.000 0.203 280 K C 2.229 178.785 176.600 -0.073 0.000 1.046 280 K CA 1.199 57.525 56.287 0.064 0.000 0.938 280 K CB -0.423 32.173 32.500 0.160 0.000 0.737 280 K HN 0.094 nan 8.250 nan 0.000 0.458 281 A N 0.974 123.626 122.820 -0.279 0.000 1.969 281 A HA -0.087 4.257 4.320 0.041 0.000 0.218 281 A C 2.299 179.615 177.584 -0.447 0.000 1.169 281 A CA 1.037 52.583 52.037 -0.819 0.000 0.635 281 A CB -0.417 18.246 19.000 -0.562 0.000 0.810 281 A HN 0.057 nan 8.150 nan 0.000 0.445 282 V N 0.765 120.536 119.914 -0.238 0.000 2.332 282 V HA -0.296 3.848 4.120 0.041 0.000 0.248 282 V C 2.107 178.008 176.094 -0.321 0.000 1.055 282 V CA 2.396 64.571 62.300 -0.210 0.000 1.038 282 V CB -1.046 30.739 31.823 -0.062 0.000 0.651 282 V HN 0.510 nan 8.190 nan 0.000 0.450 283 D N 0.387 120.648 120.400 -0.232 0.000 2.133 283 D HA -0.172 4.492 4.640 0.041 0.000 0.195 283 D C 1.608 177.747 176.300 -0.268 0.000 0.997 283 D CA 1.582 55.414 54.000 -0.279 0.000 0.840 283 D CB -0.287 40.498 40.800 -0.026 0.000 0.947 283 D HN 0.460 nan 8.370 nan 0.000 0.452 284 D N -0.644 119.650 120.400 -0.176 0.000 2.328 284 D HA 0.077 4.741 4.640 0.041 0.000 0.221 284 D C 1.002 177.260 176.300 -0.071 0.000 1.072 284 D CA 0.155 54.117 54.000 -0.063 0.000 0.850 284 D CB 0.471 41.305 40.800 0.057 0.000 0.922 284 D HN 0.281 nan 8.370 nan 0.000 0.516 285 L N 0.564 121.625 121.223 -0.270 0.000 3.122 285 L HA 0.071 4.436 4.340 0.041 0.000 0.274 285 L C 1.924 178.411 176.870 -0.638 0.000 1.222 285 L CA 0.045 54.588 54.840 -0.495 0.000 1.028 285 L CB 0.387 42.191 42.059 -0.425 0.000 1.386 285 L HN -0.099 nan 8.230 nan 0.000 0.578 286 T N -2.057 112.236 114.554 -0.435 0.000 2.996 286 T HA -0.212 4.163 4.350 0.041 0.000 0.271 286 T C 1.516 176.092 174.700 -0.208 0.000 1.126 286 T CA 1.026 62.916 62.100 -0.351 0.000 1.103 286 T CB -0.637 68.010 68.868 -0.369 0.000 0.870 286 T HN 0.437 nan 8.240 nan 0.000 0.528 287 F N 1.621 121.522 119.950 -0.081 0.000 2.661 287 F HA 0.667 5.219 4.527 0.042 0.000 0.298 287 F C 0.993 176.776 175.800 -0.028 0.000 1.137 287 F CA -1.287 56.672 58.000 -0.067 0.000 1.454 287 F CB -0.900 38.041 39.000 -0.099 0.000 1.103 287 F HN 0.296 nan 8.300 nan 0.000 0.577 288 A N 0.742 123.264 122.820 -0.496 0.000 2.252 288 A HA 0.343 4.688 4.320 0.041 0.000 0.305 288 A C 0.846 178.426 177.584 -0.007 0.000 1.097 288 A CA -0.204 51.760 52.037 -0.122 0.000 0.849 288 A CB 0.248 19.121 19.000 -0.212 0.000 1.142 288 A HN 0.262 nan 8.150 nan 0.000 0.499 289 D N -0.479 119.987 120.400 0.109 0.000 2.327 289 D HA 0.369 5.034 4.640 0.041 0.000 0.205 289 D C 0.431 176.817 176.300 0.144 0.000 0.989 289 D CA 1.608 55.688 54.000 0.134 0.000 0.873 289 D CB 0.482 41.388 40.800 0.177 0.000 0.955 289 D HN 0.717 nan 8.370 nan 0.000 0.515 290 A N 0.212 123.080 122.820 0.080 0.000 2.605 290 A HA 0.530 4.874 4.320 0.041 0.000 0.294 290 A C -1.086 176.493 177.584 -0.008 0.000 1.062 290 A CA -0.739 51.342 52.037 0.073 0.000 0.682 290 A CB 1.366 20.448 19.000 0.137 0.000 1.278 290 A HN -0.054 nan 8.150 nan 0.000 0.410 291 V N -1.171 118.736 119.914 -0.011 0.000 2.715 291 V HA 0.831 4.976 4.120 0.041 0.000 0.310 291 V C -0.359 175.729 176.094 -0.010 0.000 1.054 291 V CA -0.908 61.368 62.300 -0.041 0.000 0.928 291 V CB 1.543 33.328 31.823 -0.063 0.000 1.007 291 V HN 0.968 nan 8.190 nan 0.000 0.437 292 K N 2.651 123.041 120.400 -0.017 0.000 2.265 292 K HA 0.711 5.055 4.320 0.041 0.000 0.267 292 K C -1.203 175.404 176.600 0.012 0.000 0.994 292 K CA -0.549 55.740 56.287 0.004 0.000 0.860 292 K CB 1.770 34.267 32.500 -0.004 0.000 1.099 292 K HN 0.739 nan 8.250 nan 0.000 0.448 293 V N 2.860 122.790 119.914 0.027 0.000 2.427 293 V HA 0.756 4.900 4.120 0.041 0.000 0.286 293 V C 0.202 176.320 176.094 0.040 0.000 1.034 293 V CA -0.291 62.027 62.300 0.030 0.000 0.893 293 V CB 1.276 33.117 31.823 0.030 0.000 0.982 293 V HN 0.969 nan 8.190 nan 0.000 0.452 294 G N 5.195 114.016 108.800 0.035 0.000 1.968 294 G HA2 0.176 4.160 3.960 0.041 0.000 0.183 294 G HA3 0.176 4.160 3.960 0.041 0.000 0.183 294 G C -1.271 173.650 174.900 0.035 0.000 1.665 294 G CA -0.804 44.319 45.100 0.039 0.000 1.015 294 G HN 0.560 nan 8.290 nan 0.000 0.624 295 I N 2.623 123.206 120.570 0.023 0.000 2.466 295 I HA 0.521 4.716 4.170 0.041 0.000 0.279 295 I C 1.152 177.273 176.117 0.006 0.000 1.033 295 I CA 0.259 61.569 61.300 0.016 0.000 1.123 295 I CB 1.363 39.368 38.000 0.009 0.000 1.237 295 I HN 1.322 nan 8.210 nan 0.000 0.460 296 G N 6.690 115.498 108.800 0.013 0.000 2.194 296 G HA2 -0.161 3.824 3.960 0.041 0.000 0.236 296 G HA3 -0.161 3.824 3.960 0.041 0.000 0.236 296 G C -1.239 173.676 174.900 0.024 0.000 0.987 296 G CA 0.048 45.155 45.100 0.011 0.000 0.635 296 G HN 0.512 nan 8.290 nan 0.000 0.520 297 P HA 0.189 nan 4.420 nan 0.000 0.235 297 P C 1.428 178.779 177.300 0.084 0.000 1.177 297 P CA 1.108 64.248 63.100 0.066 0.000 0.785 297 P CB -0.170 31.580 31.700 0.084 0.000 0.885 298 G N 1.317 110.160 108.800 0.071 0.000 2.368 298 G HA2 0.035 4.020 3.960 0.041 0.000 0.233 298 G HA3 0.035 4.020 3.960 0.041 0.000 0.233 298 G C 1.287 176.232 174.900 0.075 0.000 1.267 298 G CA 0.455 45.602 45.100 0.078 0.000 0.873 298 G HN 0.262 nan 8.290 nan 0.000 0.539 299 S N 1.258 117.020 115.700 0.103 0.000 2.419 299 S HA -0.202 4.292 4.470 0.041 0.000 0.233 299 S C 1.719 176.364 174.600 0.075 0.000 1.016 299 S CA 1.546 59.807 58.200 0.102 0.000 0.974 299 S CB -0.252 63.034 63.200 0.144 0.000 0.786 299 S HN 0.936 nan 8.310 nan 0.000 0.492 300 I N -0.747 119.844 120.570 0.035 0.000 3.974 300 I HA 0.470 4.665 4.170 0.041 0.000 0.334 300 I C 0.395 176.480 176.117 -0.053 0.000 1.437 300 I CA -1.757 59.508 61.300 -0.058 0.000 1.113 300 I CB -0.740 37.112 38.000 -0.246 0.000 1.063 300 I HN 0.280 nan 8.210 nan 0.000 0.400 301 C N 2.015 121.307 119.300 -0.014 0.000 2.452 301 C HA 0.643 5.128 4.460 0.041 0.000 0.379 301 C C 1.639 176.626 174.990 -0.004 0.000 1.275 301 C CA 0.563 59.575 59.018 -0.010 0.000 2.056 301 C CB -0.024 27.721 27.740 0.008 0.000 2.506 301 C HN 0.698 nan 8.230 nan 0.000 0.560 302 T N 0.789 115.338 114.554 -0.008 0.000 3.200 302 T HA 0.089 4.464 4.350 0.041 0.000 0.284 302 T C 1.117 175.816 174.700 -0.002 0.000 1.009 302 T CA 0.242 62.339 62.100 -0.004 0.000 0.907 302 T CB -0.156 68.708 68.868 -0.007 0.000 1.120 302 T HN 0.677 nan 8.240 nan 0.000 0.534 303 T N 2.648 117.201 114.554 -0.002 0.000 2.720 303 T HA -0.102 4.273 4.350 0.041 0.000 0.268 303 T C 2.039 176.734 174.700 -0.007 0.000 1.037 303 T CA 1.304 63.402 62.100 -0.004 0.000 1.144 303 T CB -0.183 68.682 68.868 -0.005 0.000 0.864 303 T HN 0.456 nan 8.240 nan 0.000 0.444 304 R N -0.053 120.443 120.500 -0.006 0.000 2.148 304 R HA 0.035 4.399 4.340 0.041 0.000 0.227 304 R C 2.008 178.305 176.300 -0.006 0.000 1.103 304 R CA 0.886 56.981 56.100 -0.009 0.000 0.983 304 R CB -0.290 30.006 30.300 -0.006 0.000 0.874 304 R HN 0.323 nan 8.270 nan 0.000 0.451 305 I N -0.624 119.944 120.570 -0.003 0.000 2.585 305 I HA -0.133 4.062 4.170 0.041 0.000 0.254 305 I C 2.037 178.154 176.117 -0.001 0.000 1.129 305 I CA 0.902 62.201 61.300 -0.002 0.000 1.455 305 I CB -0.035 37.965 38.000 -0.000 0.000 1.111 305 I HN -0.142 nan 8.210 nan 0.000 0.433 306 V N 0.250 120.165 119.914 0.001 0.000 2.346 306 V HA -0.066 4.079 4.120 0.041 0.000 0.244 306 V C 2.303 178.401 176.094 0.007 0.000 1.037 306 V CA 1.736 64.040 62.300 0.006 0.000 1.029 306 V CB -0.878 30.952 31.823 0.010 0.000 0.663 306 V HN 0.431 nan 8.190 nan 0.000 0.454 307 A N -1.116 121.704 122.820 0.001 0.000 2.197 307 A HA 0.460 4.804 4.320 0.041 0.000 0.210 307 A C 1.916 179.494 177.584 -0.010 0.000 1.180 307 A CA 0.943 52.979 52.037 -0.002 0.000 0.846 307 A CB 0.052 19.046 19.000 -0.010 0.000 0.884 307 A HN 1.169 nan 8.150 nan 0.000 0.487 308 G N -1.029 107.764 108.800 -0.011 0.000 2.153 308 G HA2 -0.184 3.801 3.960 0.041 0.000 0.252 308 G HA3 -0.184 3.801 3.960 0.041 0.000 0.252 308 G C 0.096 174.983 174.900 -0.021 0.000 0.994 308 G CA 0.415 45.507 45.100 -0.014 0.000 0.698 308 G HN 0.899 nan 8.290 nan 0.000 0.521 309 V N -0.287 119.609 119.914 -0.030 0.000 2.581 309 V HA 0.983 5.128 4.120 0.041 0.000 0.303 309 V C 0.715 176.785 176.094 -0.041 0.000 1.041 309 V CA 0.402 62.675 62.300 -0.044 0.000 0.907 309 V CB 1.617 33.395 31.823 -0.075 0.000 0.994 309 V HN 1.693 nan 8.190 nan 0.000 0.442 310 G N 2.409 111.185 108.800 -0.040 0.000 2.339 310 G HA2 0.441 4.425 3.960 0.041 0.000 0.302 310 G HA3 0.441 4.425 3.960 0.041 0.000 0.302 310 G C -2.073 172.807 174.900 -0.033 0.000 1.425 310 G CA -0.405 44.676 45.100 -0.032 0.000 0.899 310 G HN 0.726 nan 8.290 nan 0.000 0.619 311 V N 0.945 120.839 119.914 -0.034 0.000 2.668 311 V HA 0.533 4.678 4.120 0.041 0.000 0.304 311 V C -2.269 173.787 176.094 -0.063 0.000 1.071 311 V CA -1.362 60.910 62.300 -0.047 0.000 0.894 311 V CB 2.334 34.135 31.823 -0.038 0.000 1.008 311 V HN 0.674 nan 8.190 nan 0.000 0.425 312 P HA 0.002 nan 4.420 nan 0.000 0.261 312 P C 0.585 177.795 177.300 -0.150 0.000 1.173 312 P CA 0.373 63.408 63.100 -0.108 0.000 0.760 312 P CB 0.625 32.257 31.700 -0.114 0.000 0.783 313 Q N 3.867 123.536 119.800 -0.218 0.000 2.077 313 Q HA -0.190 4.174 4.340 0.041 0.000 0.206 313 Q C 1.637 177.440 176.000 -0.329 0.000 0.989 313 Q CA 1.954 57.584 55.803 -0.287 0.000 0.853 313 Q CB -0.540 27.953 28.738 -0.407 0.000 0.907 313 Q HN 0.402 nan 8.270 nan 0.000 0.418 314 I N -0.156 120.147 120.570 -0.444 0.000 2.179 314 I HA -0.252 3.942 4.170 0.041 0.000 0.242 314 I C 2.000 178.026 176.117 -0.152 0.000 1.088 314 I CA 1.752 62.864 61.300 -0.314 0.000 1.357 314 I CB -1.418 36.371 38.000 -0.352 0.000 1.051 314 I HN 0.283 nan 8.210 nan 0.000 0.409 315 T N 1.251 115.737 114.554 -0.114 0.000 2.746 315 T HA -0.096 4.279 4.350 0.041 0.000 0.267 315 T C 2.048 176.718 174.700 -0.050 0.000 1.039 315 T CA 1.444 63.509 62.100 -0.060 0.000 1.142 315 T CB -0.248 68.573 68.868 -0.078 0.000 0.866 315 T HN 0.450 nan 8.240 nan 0.000 0.444 316 A N 0.975 123.756 122.820 -0.065 0.000 1.877 316 A HA -0.065 4.279 4.320 0.041 0.000 0.216 316 A C 2.578 180.152 177.584 -0.016 0.000 1.186 316 A CA 1.460 53.475 52.037 -0.037 0.000 0.620 316 A CB -1.041 17.936 19.000 -0.040 0.000 0.822 316 A HN 0.355 nan 8.150 nan 0.000 0.443 317 V N -0.209 119.692 119.914 -0.021 0.000 2.358 317 V HA -0.223 3.921 4.120 0.041 0.000 0.246 317 V C 3.040 179.151 176.094 0.028 0.000 1.047 317 V CA 1.881 64.190 62.300 0.014 0.000 1.035 317 V CB -1.203 30.640 31.823 0.032 0.000 0.658 317 V HN 0.627 nan 8.190 nan 0.000 0.452 318 A N -0.532 122.301 122.820 0.022 0.000 1.877 318 A HA -0.228 4.117 4.320 0.041 0.000 0.216 318 A C 2.251 179.855 177.584 0.033 0.000 1.186 318 A CA 2.201 54.263 52.037 0.042 0.000 0.620 318 A CB -0.458 18.569 19.000 0.045 0.000 0.822 318 A HN 0.479 nan 8.150 nan 0.000 0.443 319 M N -0.822 118.790 119.600 0.020 0.000 2.086 319 M HA -0.127 4.377 4.480 0.041 0.000 0.261 319 M C 2.137 178.450 176.300 0.021 0.000 1.067 319 M CA 1.417 56.728 55.300 0.019 0.000 1.116 319 M CB -0.435 32.171 32.600 0.011 0.000 1.348 319 M HN 0.254 nan 8.290 nan 0.000 0.407 320 V N 0.376 120.301 119.914 0.018 0.000 2.343 320 V HA -0.241 3.903 4.120 0.041 0.000 0.247 320 V C 2.629 178.737 176.094 0.024 0.000 1.051 320 V CA 1.972 64.283 62.300 0.018 0.000 1.036 320 V CB -1.196 30.634 31.823 0.011 0.000 0.654 320 V HN 0.519 nan 8.190 nan 0.000 0.451 321 A N -0.118 122.719 122.820 0.029 0.000 1.908 321 A HA -0.267 4.077 4.320 0.041 0.000 0.218 321 A C 1.995 179.592 177.584 0.021 0.000 1.181 321 A CA 2.073 54.128 52.037 0.031 0.000 0.627 321 A CB -0.621 18.407 19.000 0.046 0.000 0.818 321 A HN 0.547 nan 8.150 nan 0.000 0.445 322 D N -0.942 119.471 120.400 0.022 0.000 2.144 322 D HA -0.128 4.537 4.640 0.041 0.000 0.199 322 D C 2.121 178.421 176.300 0.001 0.000 0.984 322 D CA 1.384 55.390 54.000 0.010 0.000 0.834 322 D CB -0.201 40.607 40.800 0.013 0.000 0.955 322 D HN 0.342 nan 8.370 nan 0.000 0.465 323 R N 0.935 121.449 120.500 0.024 0.000 2.093 323 R HA 0.106 4.471 4.340 0.041 0.000 0.224 323 R C 1.926 178.291 176.300 0.108 0.000 1.101 323 R CA 1.297 57.431 56.100 0.057 0.000 0.979 323 R CB -0.602 29.753 30.300 0.091 0.000 0.877 323 R HN 0.054 nan 8.270 nan 0.000 0.441 324 A N 0.055 122.918 122.820 0.072 0.000 1.930 324 A HA -0.183 4.161 4.320 0.041 0.000 0.217 324 A C 2.079 179.668 177.584 0.009 0.000 1.175 324 A CA 1.460 53.534 52.037 0.062 0.000 0.627 324 A CB -0.529 18.476 19.000 0.009 0.000 0.815 324 A HN 0.519 nan 8.150 nan 0.000 0.443 325 Q N -0.142 119.642 119.800 -0.027 0.000 2.124 325 Q HA -0.204 4.161 4.340 0.041 0.000 0.202 325 Q C 1.782 177.726 176.000 -0.093 0.000 0.977 325 Q CA 1.739 57.503 55.803 -0.066 0.000 0.850 325 Q CB -0.139 28.571 28.738 -0.046 0.000 0.901 325 Q HN 0.792 nan 8.270 nan 0.000 0.429 326 E N -0.833 119.289 120.200 -0.130 0.000 2.153 326 E HA -0.189 4.186 4.350 0.041 0.000 0.194 326 E C 1.128 177.526 176.600 -0.337 0.000 0.988 326 E CA 0.949 57.191 56.400 -0.264 0.000 0.811 326 E CB 0.042 29.505 29.700 -0.395 0.000 0.746 326 E HN 0.496 nan 8.360 nan 0.000 0.466 327 Y N -0.532 119.727 120.300 -0.069 0.000 2.462 327 Y HA 0.229 4.803 4.550 0.040 0.000 0.261 327 Y C 1.614 177.455 175.900 -0.098 0.000 1.146 327 Y CA 0.447 58.503 58.100 -0.072 0.000 1.283 327 Y CB 1.037 39.454 38.460 -0.072 0.000 1.090 327 Y HN 0.108 nan 8.280 nan 0.000 0.526 328 G N 0.193 108.980 108.800 -0.021 0.000 2.132 328 G HA2 -0.254 3.730 3.960 0.041 0.000 0.234 328 G HA3 -0.254 3.730 3.960 0.041 0.000 0.234 328 G C -0.360 174.388 174.900 -0.252 0.000 0.989 328 G CA -0.226 44.796 45.100 -0.130 0.000 0.676 328 G HN 0.103 nan 8.290 nan 0.000 0.522 329 L N 0.038 121.150 121.223 -0.186 0.000 2.357 329 L HA 0.723 5.087 4.340 0.041 0.000 0.273 329 L C 0.678 177.358 176.870 -0.317 0.000 1.080 329 L CA -1.173 53.545 54.840 -0.204 0.000 0.803 329 L CB 0.510 42.523 42.059 -0.077 0.000 1.174 329 L HN 0.155 nan 8.230 nan 0.000 0.443 330 Y N 0.680 120.988 120.300 0.012 0.000 2.392 330 Y HA 0.606 5.180 4.550 0.040 0.000 0.323 330 Y C 0.069 175.973 175.900 0.007 0.000 1.291 330 Y CA -0.585 57.523 58.100 0.013 0.000 1.345 330 Y CB 1.122 39.589 38.460 0.012 0.000 1.320 330 Y HN 0.145 nan 8.280 nan 0.000 0.518 331 V N 2.934 122.956 119.914 0.180 0.000 2.638 331 V HA 0.413 4.558 4.120 0.041 0.000 0.306 331 V C -0.658 175.493 176.094 0.095 0.000 1.052 331 V CA -0.954 61.406 62.300 0.101 0.000 0.885 331 V CB 1.877 33.744 31.823 0.073 0.000 0.999 331 V HN 0.509 nan 8.190 nan 0.000 0.424 332 I N 3.517 124.128 120.570 0.068 0.000 2.406 332 I HA 0.651 4.846 4.170 0.041 0.000 0.290 332 I C 0.357 176.511 176.117 0.062 0.000 0.999 332 I CA -0.678 60.657 61.300 0.058 0.000 1.124 332 I CB 1.955 39.978 38.000 0.038 0.000 1.289 332 I HN 0.691 nan 8.210 nan 0.000 0.441 333 A N 4.512 127.380 122.820 0.080 0.000 2.310 333 A HA 0.350 4.694 4.320 0.041 0.000 0.300 333 A C -0.614 177.032 177.584 0.103 0.000 1.269 333 A CA -0.237 51.864 52.037 0.106 0.000 0.909 333 A CB 0.074 19.171 19.000 0.161 0.000 1.144 333 A HN 0.661 nan 8.150 nan 0.000 0.540 334 D N 2.275 122.729 120.400 0.090 0.000 2.349 334 D HA 0.532 5.197 4.640 0.041 0.000 0.232 334 D C 0.386 176.745 176.300 0.099 0.000 1.071 334 D CA 1.230 55.278 54.000 0.079 0.000 0.832 334 D CB 0.920 41.752 40.800 0.054 0.000 1.086 334 D HN 1.258 nan 8.370 nan 0.000 0.504 335 G N 1.868 110.729 108.800 0.102 0.000 2.692 335 G HA2 0.408 4.393 3.960 0.041 0.000 0.686 335 G HA3 0.408 4.393 3.960 0.041 0.000 0.686 335 G C 0.720 175.732 174.900 0.185 0.000 1.243 335 G CA -0.005 45.164 45.100 0.115 0.000 0.782 335 G HN 1.453 nan 8.290 nan 0.000 0.625 336 G N -0.768 108.124 108.800 0.153 0.000 2.176 336 G HA2 -0.172 3.813 3.960 0.041 0.000 0.253 336 G HA3 -0.172 3.813 3.960 0.041 0.000 0.253 336 G C 0.594 175.540 174.900 0.077 0.000 0.979 336 G CA 0.616 45.851 45.100 0.225 0.000 0.641 336 G HN 1.593 nan 8.290 nan 0.000 0.530 337 I N 0.660 121.167 120.570 -0.105 0.000 2.396 337 I HA 0.352 4.546 4.170 0.041 0.000 0.289 337 I C 1.482 177.423 176.117 -0.294 0.000 1.056 337 I CA -0.189 60.898 61.300 -0.355 0.000 1.365 337 I CB 1.103 38.929 38.000 -0.290 0.000 1.407 337 I HN 0.127 nan 8.210 nan 0.000 0.509 338 R N 4.225 124.481 120.500 -0.406 0.000 2.394 338 R HA 0.247 4.611 4.340 0.041 0.000 0.220 338 R C -0.825 174.986 176.300 -0.815 0.000 0.887 338 R CA 0.123 55.849 56.100 -0.623 0.000 1.034 338 R CB 0.514 30.313 30.300 -0.835 0.000 1.179 338 R HN 0.446 nan 8.270 nan 0.000 0.561 339 Y N -1.047 119.175 120.300 -0.130 0.000 2.581 339 Y HA 0.181 4.754 4.550 0.039 0.000 0.345 339 Y C 1.299 177.123 175.900 -0.127 0.000 1.036 339 Y CA -1.268 56.771 58.100 -0.102 0.000 1.042 339 Y CB 1.636 40.050 38.460 -0.077 0.000 1.289 339 Y HN -0.149 nan 8.280 nan 0.000 0.471 340 S N -0.763 114.983 115.700 0.075 0.000 2.419 340 S HA -0.143 4.352 4.470 0.041 0.000 0.233 340 S C 1.916 176.514 174.600 -0.004 0.000 1.016 340 S CA 1.190 59.391 58.200 0.003 0.000 0.974 340 S CB -0.848 62.350 63.200 -0.003 0.000 0.786 340 S HN 1.014 nan 8.310 nan 0.000 0.492 341 G N 1.885 110.696 108.800 0.019 0.000 2.448 341 G HA2 -0.161 3.824 3.960 0.041 0.000 0.219 341 G HA3 -0.161 3.824 3.960 0.041 0.000 0.219 341 G C 1.063 175.964 174.900 0.001 0.000 1.127 341 G CA 0.920 46.017 45.100 -0.004 0.000 0.766 341 G HN 0.499 nan 8.290 nan 0.000 0.552 342 D N 0.562 120.922 120.400 -0.066 0.000 2.183 342 D HA -0.031 4.633 4.640 0.041 0.000 0.203 342 D C 2.510 178.690 176.300 -0.199 0.000 0.969 342 D CA 0.314 54.140 54.000 -0.289 0.000 0.842 342 D CB -0.027 40.312 40.800 -0.768 0.000 0.957 342 D HN 0.386 nan 8.370 nan 0.000 0.484 343 I N 0.497 120.999 120.570 -0.114 0.000 2.252 343 I HA -0.200 3.994 4.170 0.041 0.000 0.245 343 I C 2.348 178.488 176.117 0.038 0.000 1.102 343 I CA 0.555 61.832 61.300 -0.038 0.000 1.385 343 I CB -0.177 37.800 38.000 -0.039 0.000 1.064 343 I HN -0.120 nan 8.210 nan 0.000 0.414 344 V N 1.147 121.084 119.914 0.038 0.000 2.343 344 V HA -0.284 3.860 4.120 0.041 0.000 0.247 344 V C 2.386 178.560 176.094 0.133 0.000 1.051 344 V CA 1.860 64.197 62.300 0.062 0.000 1.036 344 V CB -0.791 31.055 31.823 0.038 0.000 0.654 344 V HN 0.408 nan 8.190 nan 0.000 0.451 345 K N 0.436 120.958 120.400 0.203 0.000 2.097 345 K HA -0.042 4.303 4.320 0.041 0.000 0.205 345 K C 2.348 179.182 176.600 0.389 0.000 1.050 345 K CA 1.339 57.852 56.287 0.376 0.000 0.938 345 K CB -0.419 32.332 32.500 0.418 0.000 0.718 345 K HN 0.461 nan 8.250 nan 0.000 0.442 346 A N 1.561 124.592 122.820 0.351 0.000 1.902 346 A HA -0.146 4.199 4.320 0.041 0.000 0.217 346 A C 2.125 179.839 177.584 0.218 0.000 1.181 346 A CA 1.320 53.554 52.037 0.329 0.000 0.623 346 A CB -0.567 18.626 19.000 0.321 0.000 0.818 346 A HN 0.168 nan 8.150 nan 0.000 0.443 347 I N -0.399 120.272 120.570 0.168 0.000 2.286 347 I HA -0.208 3.986 4.170 0.041 0.000 0.245 347 I C 2.886 179.079 176.117 0.127 0.000 1.104 347 I CA 0.912 62.286 61.300 0.122 0.000 1.397 347 I CB -0.304 37.745 38.000 0.081 0.000 1.072 347 I HN 0.336 nan 8.210 nan 0.000 0.417 348 A N 0.738 123.647 122.820 0.149 0.000 2.019 348 A HA -0.083 4.261 4.320 0.041 0.000 0.219 348 A C 2.374 180.095 177.584 0.228 0.000 1.164 348 A CA 1.668 53.767 52.037 0.103 0.000 0.644 348 A CB -0.583 18.403 19.000 -0.024 0.000 0.805 348 A HN 0.435 nan 8.150 nan 0.000 0.449 349 A N -2.245 120.776 122.820 0.335 0.000 2.208 349 A HA 0.420 4.764 4.320 0.041 0.000 0.209 349 A C 1.700 179.383 177.584 0.165 0.000 1.161 349 A CA 1.376 53.589 52.037 0.293 0.000 0.782 349 A CB -0.494 18.623 19.000 0.196 0.000 0.816 349 A HN 1.685 nan 8.150 nan 0.000 0.477 350 G N -2.434 106.448 108.800 0.136 0.000 2.367 350 G HA2 0.214 4.198 3.960 0.041 0.000 0.181 350 G HA3 0.214 4.198 3.960 0.041 0.000 0.181 350 G C 0.441 175.397 174.900 0.093 0.000 1.000 350 G CA -0.001 45.157 45.100 0.097 0.000 0.693 350 G HN 1.359 nan 8.290 nan 0.000 0.480 351 A N 0.465 123.349 122.820 0.106 0.000 2.386 351 A HA 0.563 4.907 4.320 0.041 0.000 0.248 351 A C 0.956 178.600 177.584 0.099 0.000 1.082 351 A CA 0.821 52.919 52.037 0.102 0.000 0.789 351 A CB 0.329 19.395 19.000 0.110 0.000 1.025 351 A HN 0.159 nan 8.150 nan 0.000 0.490 352 D N -0.024 120.439 120.400 0.104 0.000 2.366 352 D HA 0.378 5.043 4.640 0.041 0.000 0.205 352 D C 0.495 176.829 176.300 0.057 0.000 1.022 352 D CA 1.518 55.577 54.000 0.099 0.000 0.868 352 D CB 0.545 41.437 40.800 0.153 0.000 0.953 352 D HN 0.747 nan 8.370 nan 0.000 0.514 353 A N 0.178 123.031 122.820 0.056 0.000 2.566 353 A HA 0.519 4.863 4.320 0.041 0.000 0.290 353 A C -1.223 176.388 177.584 0.044 0.000 1.071 353 A CA -0.670 51.388 52.037 0.034 0.000 0.658 353 A CB 1.131 20.137 19.000 0.011 0.000 1.285 353 A HN -0.037 nan 8.150 nan 0.000 0.427 354 V N -1.594 118.338 119.914 0.029 0.000 2.960 354 V HA 0.907 5.052 4.120 0.041 0.000 0.315 354 V C -0.217 175.887 176.094 0.017 0.000 1.087 354 V CA -0.804 61.517 62.300 0.034 0.000 0.982 354 V CB 1.836 33.673 31.823 0.023 0.000 1.039 354 V HN 1.263 nan 8.190 nan 0.000 0.437 355 M N 3.532 123.146 119.600 0.024 0.000 2.364 355 M HA 0.707 5.212 4.480 0.041 0.000 0.334 355 M C -1.889 174.416 176.300 0.007 0.000 1.107 355 M CA -0.610 54.699 55.300 0.015 0.000 0.988 355 M CB 1.576 34.191 32.600 0.025 0.000 1.673 355 M HN 0.773 nan 8.290 nan 0.000 0.441 356 L N 3.941 125.158 121.223 -0.010 0.000 2.365 356 L HA 0.689 5.053 4.340 0.041 0.000 0.273 356 L C 0.425 177.279 176.870 -0.026 0.000 1.000 356 L CA -0.560 54.261 54.840 -0.031 0.000 0.819 356 L CB 1.898 43.918 42.059 -0.065 0.000 1.284 356 L HN 0.976 nan 8.230 nan 0.000 0.418 357 G N 0.367 109.152 108.800 -0.026 0.000 2.621 357 G HA2 -0.080 3.905 3.960 0.041 0.000 0.209 357 G HA3 -0.080 3.905 3.960 0.041 0.000 0.209 357 G C 0.969 175.671 174.900 -0.329 0.000 1.379 357 G CA 0.169 45.261 45.100 -0.013 0.000 0.766 357 G HN 0.612 nan 8.290 nan 0.000 0.599 358 N N 0.806 119.281 118.700 -0.375 0.000 2.037 358 N HA -0.097 4.667 4.740 0.041 0.000 0.196 358 N C 2.348 177.612 175.510 -0.410 0.000 1.034 358 N CA 1.326 54.013 53.050 -0.605 0.000 0.861 358 N CB -0.329 38.028 38.487 -0.218 0.000 1.039 358 N HN 0.264 nan 8.380 nan 0.000 0.427 359 L N 0.506 121.576 121.223 -0.256 0.000 2.265 359 L HA -0.102 4.263 4.340 0.041 0.000 0.215 359 L C 2.056 178.812 176.870 -0.190 0.000 1.117 359 L CA 0.574 55.293 54.840 -0.201 0.000 0.782 359 L CB -0.133 41.830 42.059 -0.160 0.000 0.914 359 L HN 0.236 nan 8.230 nan 0.000 0.441 360 L N -1.199 119.902 121.223 -0.204 0.000 2.556 360 L HA 0.248 4.613 4.340 0.041 0.000 0.226 360 L C 1.353 178.113 176.870 -0.184 0.000 1.089 360 L CA -0.414 54.328 54.840 -0.164 0.000 0.864 360 L CB -0.020 41.969 42.059 -0.117 0.000 1.067 360 L HN 0.081 nan 8.230 nan 0.000 0.477 361 A N -0.127 122.520 122.820 -0.288 0.000 2.425 361 A HA 0.439 4.784 4.320 0.041 0.000 0.242 361 A C 1.380 178.857 177.584 -0.179 0.000 1.077 361 A CA 0.673 52.552 52.037 -0.264 0.000 0.781 361 A CB 0.012 18.662 19.000 -0.583 0.000 1.020 361 A HN 0.504 nan 8.150 nan 0.000 0.494 362 G N 0.104 108.863 108.800 -0.070 0.000 2.199 362 G HA2 -0.196 3.789 3.960 0.041 0.000 0.254 362 G HA3 -0.196 3.789 3.960 0.041 0.000 0.254 362 G C 0.574 175.431 174.900 -0.073 0.000 0.982 362 G CA 1.213 46.300 45.100 -0.021 0.000 0.632 362 G HN 2.016 nan 8.290 nan 0.000 0.529 363 T N -1.959 112.532 114.554 -0.104 0.000 2.874 363 T HA 0.584 4.959 4.350 0.041 0.000 0.281 363 T C 1.301 176.003 174.700 0.004 0.000 0.994 363 T CA 0.471 62.481 62.100 -0.150 0.000 1.015 363 T CB 2.030 70.818 68.868 -0.135 0.000 1.028 363 T HN 0.305 nan 8.240 nan 0.000 0.523 364 K N 0.290 120.719 120.400 0.049 0.000 2.103 364 K HA -0.184 4.161 4.320 0.041 0.000 0.207 364 K C 1.682 178.292 176.600 0.018 0.000 1.048 364 K CA 1.775 58.153 56.287 0.151 0.000 0.930 364 K CB -0.140 32.440 32.500 0.133 0.000 0.716 364 K HN 0.697 nan 8.250 nan 0.000 0.444 365 E N 0.324 120.493 120.200 -0.051 0.000 2.435 365 E HA 0.079 4.454 4.350 0.041 0.000 0.195 365 E C 0.036 176.564 176.600 -0.119 0.000 1.029 365 E CA 0.418 56.743 56.400 -0.124 0.000 0.865 365 E CB 0.279 29.884 29.700 -0.157 0.000 0.833 365 E HN 0.368 nan 8.360 nan 0.000 0.510 366 A N 2.353 125.134 122.820 -0.065 0.000 2.477 366 A HA 0.131 4.476 4.320 0.041 0.000 0.246 366 A C -1.426 176.141 177.584 -0.028 0.000 1.078 366 A CA -0.954 51.056 52.037 -0.045 0.000 0.770 366 A CB 0.101 19.084 19.000 -0.027 0.000 1.011 366 A HN -0.005 nan 8.150 nan 0.000 0.494 367 P HA -0.008 nan 4.420 nan 0.000 0.242 367 P C 0.854 178.168 177.300 0.023 0.000 1.197 367 P CA 0.742 63.841 63.100 -0.001 0.000 0.765 367 P CB -0.191 31.523 31.700 0.023 0.000 0.936 368 G N 1.871 110.691 108.800 0.035 0.000 2.432 368 G HA2 0.091 4.076 3.960 0.041 0.000 0.239 368 G HA3 0.091 4.076 3.960 0.041 0.000 0.239 368 G C 0.041 174.972 174.900 0.051 0.000 1.291 368 G CA -0.439 44.692 45.100 0.053 0.000 0.863 368 G HN 0.302 nan 8.290 nan 0.000 0.560 369 K N 2.092 122.521 120.400 0.049 0.000 2.401 369 K HA 0.157 4.501 4.320 0.041 0.000 0.278 369 K C -0.195 176.437 176.600 0.054 0.000 1.018 369 K CA -0.107 56.206 56.287 0.043 0.000 0.981 369 K CB 1.327 33.849 32.500 0.037 0.000 0.933 369 K HN 0.509 nan 8.250 nan 0.000 0.477 370 E N 1.557 121.782 120.200 0.042 0.000 2.373 370 E HA 0.148 4.523 4.350 0.041 0.000 0.267 370 E C -0.839 175.795 176.600 0.057 0.000 1.032 370 E CA -0.507 55.920 56.400 0.045 0.000 0.889 370 E CB 1.394 31.096 29.700 0.002 0.000 0.984 370 E HN 0.311 nan 8.360 nan 0.000 0.425 371 V N 4.124 124.096 119.914 0.098 0.000 2.668 371 V HA 0.275 4.419 4.120 0.041 0.000 0.304 371 V C -0.929 175.272 176.094 0.177 0.000 1.071 371 V CA -0.734 61.630 62.300 0.108 0.000 0.894 371 V CB 1.536 33.413 31.823 0.089 0.000 1.008 371 V HN 0.464 nan 8.190 nan 0.000 0.425 372 I N 6.010 126.654 120.570 0.123 0.000 2.377 372 I HA 0.589 4.783 4.170 0.041 0.000 0.293 372 I C -0.293 175.909 176.117 0.141 0.000 0.987 372 I CA -0.128 61.258 61.300 0.143 0.000 1.185 372 I CB 1.536 39.573 38.000 0.063 0.000 1.341 372 I HN 0.396 nan 8.210 nan 0.000 0.455 373 I N 5.656 126.358 120.570 0.221 0.000 2.571 373 I HA 0.308 4.502 4.170 0.041 0.000 0.289 373 I C 0.040 176.261 176.117 0.174 0.000 1.115 373 I CA -0.737 60.652 61.300 0.149 0.000 1.045 373 I CB 1.742 39.776 38.000 0.057 0.000 1.238 373 I HN 0.514 nan 8.210 nan 0.000 0.424 374 N N 4.310 123.067 118.700 0.096 0.000 2.708 374 N HA -0.208 4.557 4.740 0.041 0.000 0.249 374 N C 1.005 176.557 175.510 0.071 0.000 1.097 374 N CA 1.385 54.483 53.050 0.079 0.000 0.710 374 N CB -0.465 38.077 38.487 0.092 0.000 1.032 374 N HN 1.238 nan 8.380 nan 0.000 0.551 375 G N -1.252 107.585 108.800 0.061 0.000 2.212 375 G HA2 -0.385 3.600 3.960 0.041 0.000 0.266 375 G HA3 -0.385 3.600 3.960 0.041 0.000 0.266 375 G C 0.300 175.212 174.900 0.021 0.000 0.978 375 G CA 1.006 46.127 45.100 0.034 0.000 0.632 375 G HN 0.495 nan 8.290 nan 0.000 0.537 376 R N 0.650 121.178 120.500 0.047 0.000 2.457 376 R HA 0.653 5.017 4.340 0.041 0.000 0.284 376 R C 0.414 176.648 176.300 -0.110 0.000 1.024 376 R CA -0.286 55.776 56.100 -0.063 0.000 1.025 376 R CB 0.718 30.942 30.300 -0.127 0.000 1.063 376 R HN 0.270 nan 8.270 nan 0.000 0.493 377 K N 2.455 122.718 120.400 -0.228 0.000 2.201 377 K HA 0.326 4.671 4.320 0.041 0.000 0.278 377 K C -0.870 175.552 176.600 -0.298 0.000 1.027 377 K CA -0.170 56.019 56.287 -0.164 0.000 0.909 377 K CB 0.941 33.344 32.500 -0.161 0.000 1.062 377 K HN 0.422 nan 8.250 nan 0.000 0.465 378 Y N 0.436 120.767 120.300 0.052 0.000 2.638 378 Y HA 0.436 5.010 4.550 0.040 0.000 0.339 378 Y C -0.214 175.728 175.900 0.069 0.000 1.084 378 Y CA -1.080 57.062 58.100 0.071 0.000 1.068 378 Y CB 2.124 40.614 38.460 0.049 0.000 1.294 378 Y HN 0.252 nan 8.280 nan 0.000 0.480 379 K N 0.940 121.497 120.400 0.262 0.000 2.469 379 K HA 0.244 4.589 4.320 0.041 0.000 0.254 379 K C -1.261 175.434 176.600 0.158 0.000 0.939 379 K CA -1.077 55.312 56.287 0.170 0.000 0.812 379 K CB 2.626 35.210 32.500 0.141 0.000 1.301 379 K HN 0.713 nan 8.250 nan 0.000 0.433 380 Q N 2.428 122.302 119.800 0.122 0.000 2.361 380 Q HA -0.006 4.359 4.340 0.041 0.000 0.276 380 Q C -1.569 174.543 176.000 0.187 0.000 1.022 380 Q CA 0.338 56.209 55.803 0.114 0.000 0.898 380 Q CB 0.474 29.253 28.738 0.068 0.000 1.246 380 Q HN 0.526 nan 8.270 nan 0.000 0.410 381 Y N 4.235 124.538 120.300 0.005 0.000 2.362 381 Y HA 0.408 4.982 4.550 0.040 0.000 0.326 381 Y C -1.550 174.342 175.900 -0.012 0.000 1.083 381 Y CA -0.862 57.235 58.100 -0.005 0.000 1.073 381 Y CB 1.056 39.517 38.460 0.002 0.000 1.211 381 Y HN 0.799 nan 8.280 nan 0.000 0.433 382 R N 3.314 123.547 120.500 -0.445 0.000 2.774 382 R HA 0.849 5.213 4.340 0.041 0.000 0.272 382 R C -0.708 175.329 176.300 -0.438 0.000 1.000 382 R CA -1.096 54.767 56.100 -0.396 0.000 0.906 382 R CB 1.393 31.589 30.300 -0.174 0.000 1.227 382 R HN 0.858 nan 8.270 nan 0.000 0.468 383 G N 1.198 109.813 108.800 -0.308 0.000 2.527 383 G HA2 0.197 4.182 3.960 0.041 0.000 0.248 383 G HA3 0.197 4.182 3.960 0.041 0.000 0.248 383 G C 0.681 175.501 174.900 -0.133 0.000 1.231 383 G CA -0.796 44.176 45.100 -0.213 0.000 0.838 383 G HN 0.549 nan 8.290 nan 0.000 0.570 384 M N 1.803 121.349 119.600 -0.089 0.000 2.557 384 M HA 0.029 4.533 4.480 0.041 0.000 0.259 384 M C 2.097 178.382 176.300 -0.026 0.000 1.086 384 M CA 0.736 56.006 55.300 -0.049 0.000 1.096 384 M CB -0.128 32.460 32.600 -0.020 0.000 1.424 384 M HN 0.598 nan 8.290 nan 0.000 0.488 385 G N 0.108 108.889 108.800 -0.032 0.000 3.523 385 G HA2 0.172 4.157 3.960 0.041 0.000 0.270 385 G HA3 0.172 4.157 3.960 0.041 0.000 0.270 385 G C 0.425 175.310 174.900 -0.025 0.000 1.134 385 G CA -0.116 44.974 45.100 -0.018 0.000 0.825 385 G HN 0.473 nan 8.290 nan 0.000 0.534 386 S N -0.749 114.928 115.700 -0.039 0.000 2.646 386 S HA 0.392 4.886 4.470 0.041 0.000 0.276 386 S C 1.343 175.929 174.600 -0.024 0.000 1.222 386 S CA -0.742 57.434 58.200 -0.040 0.000 1.014 386 S CB 1.868 65.029 63.200 -0.065 0.000 0.991 386 S HN 0.049 nan 8.310 nan 0.000 0.533 387 L N 1.642 122.854 121.223 -0.019 0.000 2.083 387 L HA 0.048 4.412 4.340 0.041 0.000 0.209 387 L C 2.407 179.271 176.870 -0.010 0.000 1.083 387 L CA 1.871 56.705 54.840 -0.010 0.000 0.752 387 L CB -1.150 40.904 42.059 -0.008 0.000 0.899 387 L HN 1.008 nan 8.230 nan 0.000 0.433 388 G N -1.142 107.647 108.800 -0.017 0.000 2.432 388 G HA2 -0.243 3.741 3.960 0.041 0.000 0.219 388 G HA3 -0.243 3.741 3.960 0.041 0.000 0.219 388 G C 1.562 176.458 174.900 -0.007 0.000 1.135 388 G CA 0.714 45.806 45.100 -0.013 0.000 0.767 388 G HN 0.568 nan 8.290 nan 0.000 0.550 389 A N 0.523 123.334 122.820 -0.015 0.000 1.874 389 A HA 0.222 4.567 4.320 0.041 0.000 0.214 389 A C 2.376 179.977 177.584 0.029 0.000 1.189 389 A CA 1.344 53.379 52.037 -0.003 0.000 0.615 389 A CB -0.264 18.720 19.000 -0.027 0.000 0.830 389 A HN 0.330 nan 8.150 nan 0.000 0.443 390 M N -1.188 118.422 119.600 0.017 0.000 2.374 390 M HA 0.028 4.532 4.480 0.041 0.000 0.264 390 M C 1.552 177.856 176.300 0.007 0.000 1.067 390 M CA 0.830 56.142 55.300 0.020 0.000 1.103 390 M CB -0.040 32.565 32.600 0.007 0.000 1.402 390 M HN 0.259 nan 8.290 nan 0.000 0.444 391 M N 0.740 120.343 119.600 0.005 0.000 2.652 391 M HA 0.129 4.634 4.480 0.041 0.000 0.226 391 M C 0.198 176.499 176.300 0.002 0.000 1.244 391 M CA 0.381 55.677 55.300 -0.006 0.000 0.986 391 M CB -0.876 31.722 32.600 -0.004 0.000 1.666 391 M HN 0.043 nan 8.290 nan 0.000 0.460 404 M N 1.301 121.028 119.600 0.212 0.000 2.492 404 M HA -0.021 4.484 4.480 0.041 0.000 0.262 404 M C 0.048 176.397 176.300 0.082 0.000 1.090 404 M CA 1.104 56.484 55.300 0.133 0.000 1.110 404 M CB -0.357 32.312 32.600 0.114 0.000 1.407 404 M HN 0.058 nan 8.290 nan 0.000 0.470 405 K N 1.856 122.289 120.400 0.056 0.000 3.356 405 K HA -0.151 4.194 4.320 0.041 0.000 0.270 405 K C 0.051 176.653 176.600 0.004 0.000 0.901 405 K CA 0.712 57.009 56.287 0.018 0.000 0.688 405 K CB -2.148 30.361 32.500 0.015 0.000 1.460 405 K HN 0.578 nan 8.250 nan 0.000 0.458 406 T N -1.690 112.866 114.554 0.004 0.000 2.930 406 T HA 0.124 4.498 4.350 0.041 0.000 0.306 406 T C 0.705 175.368 174.700 -0.062 0.000 1.045 406 T CA -0.536 61.556 62.100 -0.013 0.000 1.134 406 T CB 0.974 69.838 68.868 -0.006 0.000 0.961 406 T HN 0.355 nan 8.240 nan 0.000 0.545 407 R N 1.481 121.924 120.500 -0.094 0.000 2.893 407 R HA 0.216 4.580 4.340 0.041 0.000 0.317 407 R C 0.091 176.206 176.300 -0.309 0.000 1.239 407 R CA -0.269 55.720 56.100 -0.184 0.000 1.128 407 R CB 0.144 30.341 30.300 -0.170 0.000 1.377 407 R HN 0.525 nan 8.270 nan 0.000 0.583 408 K N 0.121 120.379 120.400 -0.236 0.000 2.159 408 K HA 0.238 4.583 4.320 0.041 0.000 0.266 408 K C 0.041 176.505 176.600 -0.226 0.000 0.975 408 K CA -0.565 55.568 56.287 -0.257 0.000 0.865 408 K CB 0.937 33.382 32.500 -0.093 0.000 1.087 408 K HN -0.088 nan 8.250 nan 0.000 0.446 409 F N 0.860 120.813 119.950 0.005 0.000 2.259 409 F HA -0.074 4.477 4.527 0.040 0.000 0.298 409 F C 1.180 176.979 175.800 -0.001 0.000 1.088 409 F CA 0.020 58.020 58.000 0.000 0.000 1.358 409 F CB 0.065 39.065 39.000 -0.001 0.000 1.040 409 F HN 0.232 nan 8.300 nan 0.000 0.505 410 V N -3.076 116.936 119.914 0.163 0.000 2.962 410 V HA 0.619 4.764 4.120 0.041 0.000 0.313 410 V C -2.668 173.453 176.094 0.046 0.000 1.099 410 V CA -2.423 59.932 62.300 0.092 0.000 0.971 410 V CB 1.620 33.494 31.823 0.085 0.000 1.028 410 V HN -0.216 nan 8.190 nan 0.000 0.430 411 P HA 0.375 nan 4.420 nan 0.000 0.272 411 P C -0.457 176.846 177.300 0.005 0.000 1.223 411 P CA 0.019 63.124 63.100 0.009 0.000 0.784 411 P CB 1.119 32.819 31.700 0.000 0.000 0.923 412 E N -0.052 120.146 120.200 -0.003 0.000 2.887 412 E HA 0.399 4.773 4.350 0.041 0.000 0.206 412 E C 0.210 176.800 176.600 -0.017 0.000 0.983 412 E CA -0.400 55.997 56.400 -0.005 0.000 1.141 412 E CB 0.775 30.475 29.700 0.000 0.000 1.061 412 E HN 0.642 nan 8.360 nan 0.000 0.468 413 G N 0.467 109.250 108.800 -0.028 0.000 2.704 413 G HA2 0.502 4.487 3.960 0.041 0.000 0.293 413 G HA3 0.502 4.487 3.960 0.041 0.000 0.293 413 G C -0.772 174.094 174.900 -0.057 0.000 1.421 413 G CA -0.552 44.517 45.100 -0.051 0.000 0.870 413 G HN 0.063 nan 8.290 nan 0.000 0.492 414 V N -1.975 117.894 119.914 -0.075 0.000 3.166 414 V HA 0.898 5.042 4.120 0.041 0.000 0.317 414 V C -0.442 175.591 176.094 -0.102 0.000 1.136 414 V CA -1.149 61.110 62.300 -0.069 0.000 1.035 414 V CB 1.856 33.650 31.823 -0.048 0.000 1.110 414 V HN 0.770 nan 8.190 nan 0.000 0.450 415 E N -0.150 120.004 120.200 -0.077 0.000 2.227 415 E HA 0.787 5.162 4.350 0.041 0.000 0.268 415 E C -0.129 176.439 176.600 -0.053 0.000 0.907 415 E CA -0.208 56.143 56.400 -0.081 0.000 0.786 415 E CB 2.092 31.758 29.700 -0.056 0.000 1.191 415 E HN 1.220 nan 8.360 nan 0.000 0.411 416 G N 0.135 108.913 108.800 -0.035 0.000 2.561 416 G HA2 0.546 4.530 3.960 0.041 0.000 0.310 416 G HA3 0.546 4.530 3.960 0.041 0.000 0.310 416 G C -1.287 173.640 174.900 0.045 0.000 1.292 416 G CA -0.274 44.826 45.100 -0.001 0.000 0.811 416 G HN 0.519 nan 8.290 nan 0.000 0.482 417 V N -2.242 117.701 119.914 0.048 0.000 3.040 417 V HA 0.929 5.074 4.120 0.041 0.000 0.312 417 V C -0.172 176.016 176.094 0.156 0.000 1.115 417 V CA -0.728 61.626 62.300 0.090 0.000 0.998 417 V CB 1.200 33.008 31.823 -0.026 0.000 1.042 417 V HN 1.816 nan 8.190 nan 0.000 0.433 418 V N -1.105 118.943 119.914 0.223 0.000 2.876 418 V HA 0.815 4.960 4.120 0.041 0.000 0.312 418 V C -2.728 173.534 176.094 0.281 0.000 1.085 418 V CA -2.331 60.090 62.300 0.202 0.000 0.945 418 V CB 1.836 33.685 31.823 0.044 0.000 1.017 418 V HN 0.899 nan 8.190 nan 0.000 0.428 419 P HA 0.057 nan 4.420 nan 0.000 0.269 419 P C -0.867 176.426 177.300 -0.012 0.000 1.215 419 P CA 0.118 63.191 63.100 -0.045 0.000 0.780 419 P CB 0.372 32.005 31.700 -0.112 0.000 0.898 420 Y N 3.028 123.230 120.300 -0.162 0.000 2.721 420 Y HA -0.042 4.532 4.550 0.041 0.000 0.329 420 Y C 1.514 177.361 175.900 -0.090 0.000 1.211 420 Y CA 0.448 58.488 58.100 -0.100 0.000 1.512 420 Y CB 0.364 38.761 38.460 -0.105 0.000 1.249 420 Y HN 0.319 nan 8.280 nan 0.000 0.549 421 R N 3.811 123.963 120.500 -0.580 0.000 2.308 421 R HA 0.323 4.688 4.340 0.041 0.000 0.202 421 R C 0.964 176.895 176.300 -0.616 0.000 0.898 421 R CA 0.366 56.188 56.100 -0.463 0.000 1.046 421 R CB 0.275 30.400 30.300 -0.291 0.000 1.026 421 R HN 1.040 nan 8.270 nan 0.000 0.512 422 G N 0.319 108.378 108.800 -1.235 0.000 2.451 422 G HA2 -0.254 3.731 3.960 0.041 0.000 0.208 422 G HA3 -0.254 3.731 3.960 0.041 0.000 0.208 422 G C -0.475 174.171 174.900 -0.423 0.000 1.248 422 G CA -0.359 44.280 45.100 -0.768 0.000 0.989 422 G HN 0.089 nan 8.290 nan 0.000 0.559 423 T N -0.566 113.878 114.554 -0.182 0.000 2.913 423 T HA 0.460 4.834 4.350 0.041 0.000 0.287 423 T C 1.864 176.504 174.700 -0.101 0.000 1.008 423 T CA 0.519 62.560 62.100 -0.099 0.000 1.067 423 T CB 1.353 70.197 68.868 -0.040 0.000 0.996 423 T HN 1.139 nan 8.240 nan 0.000 0.513 424 V N 3.338 123.202 119.914 -0.083 0.000 2.392 424 V HA -0.128 4.017 4.120 0.041 0.000 0.249 424 V C 2.724 178.792 176.094 -0.043 0.000 1.059 424 V CA 2.326 64.581 62.300 -0.075 0.000 1.051 424 V CB -0.679 31.098 31.823 -0.078 0.000 0.658 424 V HN 0.991 nan 8.190 nan 0.000 0.455 425 S N -0.428 115.256 115.700 -0.027 0.000 2.356 425 S HA -0.240 4.254 4.470 0.041 0.000 0.223 425 S C 1.935 176.556 174.600 0.036 0.000 1.032 425 S CA 2.009 60.217 58.200 0.013 0.000 1.005 425 S CB -0.207 63.007 63.200 0.022 0.000 0.867 425 S HN 0.759 nan 8.310 nan 0.000 0.449 426 E N 0.045 120.241 120.200 -0.005 0.000 2.072 426 E HA -0.079 4.296 4.350 0.041 0.000 0.191 426 E C 2.169 178.790 176.600 0.036 0.000 0.985 426 E CA 1.303 57.703 56.400 -0.001 0.000 0.801 426 E CB -0.205 29.462 29.700 -0.055 0.000 0.750 426 E HN 0.363 nan 8.360 nan 0.000 0.452 427 V N 1.596 121.500 119.914 -0.017 0.000 2.261 427 V HA -0.248 3.897 4.120 0.041 0.000 0.246 427 V C 2.304 178.402 176.094 0.006 0.000 1.047 427 V CA 1.501 63.786 62.300 -0.026 0.000 1.015 427 V CB -0.422 31.356 31.823 -0.076 0.000 0.642 427 V HN 0.270 nan 8.190 nan 0.000 0.446 428 L N -1.332 119.897 121.223 0.011 0.000 2.131 428 L HA -0.222 4.142 4.340 0.041 0.000 0.210 428 L C 2.456 179.348 176.870 0.037 0.000 1.092 428 L CA 1.855 56.702 54.840 0.011 0.000 0.759 428 L CB -0.710 41.353 42.059 0.007 0.000 0.903 428 L HN 0.410 nan 8.230 nan 0.000 0.435 429 Y N 0.777 121.060 120.300 -0.027 0.000 2.181 429 Y HA -0.273 4.302 4.550 0.041 0.000 0.288 429 Y C 2.818 178.708 175.900 -0.016 0.000 1.146 429 Y CA 1.575 59.665 58.100 -0.017 0.000 1.164 429 Y CB 0.026 38.477 38.460 -0.014 0.000 0.982 429 Y HN 0.162 nan 8.280 nan 0.000 0.515 430 Q N 0.120 119.985 119.800 0.108 0.000 2.079 430 Q HA -0.130 4.234 4.340 0.041 0.000 0.200 430 Q C 2.457 178.432 176.000 -0.041 0.000 0.974 430 Q CA 1.629 57.453 55.803 0.035 0.000 0.840 430 Q CB -0.548 28.228 28.738 0.064 0.000 0.898 430 Q HN 0.547 nan 8.270 nan 0.000 0.430 431 L N -0.094 121.107 121.223 -0.037 0.000 2.017 431 L HA -0.154 4.211 4.340 0.041 0.000 0.208 431 L C 2.441 179.270 176.870 -0.070 0.000 1.073 431 L CA 0.859 55.671 54.840 -0.046 0.000 0.745 431 L CB -0.575 41.457 42.059 -0.046 0.000 0.894 431 L HN 0.017 nan 8.230 nan 0.000 0.432 432 V N 0.109 119.964 119.914 -0.099 0.000 2.427 432 V HA -0.146 3.998 4.120 0.041 0.000 0.248 432 V C 2.602 178.601 176.094 -0.159 0.000 1.051 432 V CA 1.793 64.023 62.300 -0.117 0.000 1.048 432 V CB -1.088 30.661 31.823 -0.124 0.000 0.666 432 V HN 0.559 nan 8.190 nan 0.000 0.456 433 G N 0.259 108.913 108.800 -0.244 0.000 2.418 433 G HA2 -0.144 3.841 3.960 0.041 0.000 0.217 433 G HA3 -0.144 3.841 3.960 0.041 0.000 0.217 433 G C 1.615 176.450 174.900 -0.109 0.000 1.158 433 G CA 0.910 45.865 45.100 -0.242 0.000 0.771 433 G HN 0.571 nan 8.290 nan 0.000 0.545 434 G N 0.719 109.475 108.800 -0.073 0.000 2.408 434 G HA2 -0.082 3.902 3.960 0.041 0.000 0.217 434 G HA3 -0.082 3.902 3.960 0.041 0.000 0.217 434 G C 1.731 176.621 174.900 -0.017 0.000 1.150 434 G CA 0.990 46.073 45.100 -0.029 0.000 0.776 434 G HN 0.422 nan 8.290 nan 0.000 0.542 435 L N 0.589 121.793 121.223 -0.032 0.000 2.046 435 L HA 0.092 4.456 4.340 0.041 0.000 0.208 435 L C 2.574 179.439 176.870 -0.009 0.000 1.077 435 L CA 1.964 56.793 54.840 -0.018 0.000 0.747 435 L CB -0.493 41.550 42.059 -0.027 0.000 0.896 435 L HN 0.112 nan 8.230 nan 0.000 0.432 436 K N -0.478 119.905 120.400 -0.029 0.000 2.148 436 K HA -0.047 4.298 4.320 0.041 0.000 0.204 436 K C 2.062 178.665 176.600 0.004 0.000 1.050 436 K CA 1.071 57.344 56.287 -0.024 0.000 0.942 436 K CB -0.289 32.180 32.500 -0.053 0.000 0.724 436 K HN 0.512 nan 8.250 nan 0.000 0.446 437 A N 1.233 124.068 122.820 0.025 0.000 1.855 437 A HA -0.063 4.281 4.320 0.041 0.000 0.215 437 A C 2.435 180.146 177.584 0.213 0.000 1.191 437 A CA 1.807 53.901 52.037 0.096 0.000 0.613 437 A CB -1.218 17.855 19.000 0.122 0.000 0.829 437 A HN 0.393 nan 8.150 nan 0.000 0.442 438 G N -0.531 108.353 108.800 0.141 0.000 2.440 438 G HA2 -0.266 3.718 3.960 0.041 0.000 0.218 438 G HA3 -0.266 3.718 3.960 0.041 0.000 0.218 438 G C 1.658 176.624 174.900 0.110 0.000 1.154 438 G CA 1.327 46.497 45.100 0.117 0.000 0.767 438 G HN 0.456 nan 8.290 nan 0.000 0.552 439 M N 0.726 120.362 119.600 0.060 0.000 2.159 439 M HA 0.018 4.523 4.480 0.041 0.000 0.263 439 M C 2.825 179.146 176.300 0.036 0.000 1.063 439 M CA 1.373 56.693 55.300 0.034 0.000 1.110 439 M CB -0.348 32.258 32.600 0.011 0.000 1.374 439 M HN 0.294 nan 8.290 nan 0.000 0.411 440 G N -1.022 107.799 108.800 0.035 0.000 2.418 440 G HA2 -0.227 3.757 3.960 0.041 0.000 0.217 440 G HA3 -0.227 3.757 3.960 0.041 0.000 0.217 440 G C 1.196 176.096 174.900 -0.000 0.000 1.158 440 G CA 0.644 45.735 45.100 -0.015 0.000 0.771 440 G HN 0.397 nan 8.290 nan 0.000 0.545 441 Y N 0.483 120.763 120.300 -0.032 0.000 2.333 441 Y HA -0.085 4.491 4.550 0.044 0.000 0.290 441 Y C 2.809 178.686 175.900 -0.038 0.000 1.144 441 Y CA 1.279 59.359 58.100 -0.033 0.000 1.228 441 Y CB 0.204 38.644 38.460 -0.033 0.000 0.985 441 Y HN 0.179 nan 8.280 nan 0.000 0.542 442 V N -3.770 116.211 119.914 0.111 0.000 3.621 442 V HA 0.497 4.642 4.120 0.041 0.000 0.285 442 V C 1.359 177.458 176.094 0.008 0.000 1.346 442 V CA 0.486 62.806 62.300 0.034 0.000 1.104 442 V CB -0.143 31.674 31.823 -0.010 0.000 0.913 442 V HN 0.377 nan 8.190 nan 0.000 0.432 443 G N 0.277 109.083 108.800 0.009 0.000 2.147 443 G HA2 -0.073 3.912 3.960 0.041 0.000 0.244 443 G HA3 -0.073 3.912 3.960 0.041 0.000 0.244 443 G C 0.264 175.157 174.900 -0.010 0.000 1.005 443 G CA 0.234 45.329 45.100 -0.008 0.000 0.713 443 G HN 1.746 nan 8.290 nan 0.000 0.515 444 A N -0.234 122.582 122.820 -0.007 0.000 2.269 444 A HA 0.755 5.100 4.320 0.041 0.000 0.302 444 A C 1.119 178.698 177.584 -0.008 0.000 1.266 444 A CA 0.556 52.588 52.037 -0.008 0.000 0.894 444 A CB 0.492 19.487 19.000 -0.007 0.000 1.147 444 A HN 0.525 nan 8.150 nan 0.000 0.537 445 R N 1.585 122.079 120.500 -0.009 0.000 2.200 445 R HA -0.021 4.343 4.340 0.041 0.000 0.208 445 R C -0.068 176.228 176.300 -0.007 0.000 1.033 445 R CA 1.420 57.514 56.100 -0.009 0.000 1.000 445 R CB 0.004 30.298 30.300 -0.009 0.000 0.906 445 R HN 0.953 nan 8.270 nan 0.000 0.462 446 N N -2.639 116.059 118.700 -0.003 0.000 2.934 446 N HA 0.085 4.849 4.740 0.041 0.000 0.253 446 N C 0.314 175.826 175.510 0.004 0.000 1.466 446 N CA -0.751 52.299 53.050 -0.000 0.000 0.858 446 N CB 0.228 38.717 38.487 0.002 0.000 1.459 446 N HN -0.333 nan 8.380 nan 0.000 0.532 447 I N -0.259 120.316 120.570 0.008 0.000 2.264 447 I HA -0.177 4.017 4.170 0.041 0.000 0.248 447 I C 2.352 178.482 176.117 0.021 0.000 1.111 447 I CA 1.419 62.728 61.300 0.016 0.000 1.382 447 I CB -0.866 37.145 38.000 0.019 0.000 1.060 447 I HN 0.755 nan 8.210 nan 0.000 0.418 448 R N 1.017 121.530 120.500 0.022 0.000 2.081 448 R HA -0.171 4.193 4.340 0.041 0.000 0.235 448 R C 2.126 178.434 176.300 0.014 0.000 1.131 448 R CA 1.413 57.528 56.100 0.025 0.000 0.960 448 R CB 0.028 30.343 30.300 0.026 0.000 0.856 448 R HN 0.434 nan 8.270 nan 0.000 0.436 449 E N 0.377 120.581 120.200 0.006 0.000 2.106 449 E HA -0.204 4.170 4.350 0.041 0.000 0.192 449 E C 1.995 178.590 176.600 -0.009 0.000 0.984 449 E CA 0.908 57.307 56.400 -0.003 0.000 0.806 449 E CB -0.145 29.552 29.700 -0.005 0.000 0.750 449 E HN 0.214 nan 8.360 nan 0.000 0.458 450 L N 2.041 123.261 121.223 -0.005 0.000 2.012 450 L HA -0.204 4.161 4.340 0.041 0.000 0.210 450 L C 1.872 178.731 176.870 -0.019 0.000 1.073 450 L CA 1.916 56.748 54.840 -0.013 0.000 0.748 450 L CB -0.253 41.807 42.059 0.001 0.000 0.891 450 L HN -0.104 nan 8.230 nan 0.000 0.431 451 K N -0.633 119.769 120.400 0.004 0.000 2.147 451 K HA -0.153 4.192 4.320 0.041 0.000 0.205 451 K C 1.949 178.546 176.600 -0.004 0.000 1.049 451 K CA 1.630 57.924 56.287 0.013 0.000 0.936 451 K CB -0.112 32.408 32.500 0.035 0.000 0.722 451 K HN 0.510 nan 8.250 nan 0.000 0.446 452 E N 0.737 120.931 120.200 -0.010 0.000 2.033 452 E HA -0.096 4.279 4.350 0.041 0.000 0.189 452 E C 1.802 178.381 176.600 -0.035 0.000 0.979 452 E CA 1.008 57.398 56.400 -0.015 0.000 0.802 452 E CB 0.185 29.879 29.700 -0.010 0.000 0.763 452 E HN 0.191 nan 8.360 nan 0.000 0.449 453 K N 0.537 120.910 120.400 -0.044 0.000 2.186 453 K HA 0.058 4.402 4.320 0.041 0.000 0.202 453 K C 1.060 177.595 176.600 -0.109 0.000 1.052 453 K CA 0.430 56.680 56.287 -0.061 0.000 0.965 453 K CB -0.036 32.437 32.500 -0.045 0.000 0.746 453 K HN 0.004 nan 8.250 nan 0.000 0.457 454 G N 2.681 111.396 108.800 -0.143 0.000 2.150 454 G HA2 -0.070 3.914 3.960 0.041 0.000 0.250 454 G HA3 -0.070 3.914 3.960 0.041 0.000 0.250 454 G C -0.418 174.236 174.900 -0.410 0.000 1.179 454 G CA 0.161 45.098 45.100 -0.272 0.000 0.934 454 G HN 0.060 nan 8.290 nan 0.000 0.453 455 E N 1.313 121.255 120.200 -0.431 0.000 2.266 455 E HA 0.496 4.871 4.350 0.041 0.000 0.268 455 E C -0.702 175.628 176.600 -0.450 0.000 0.879 455 E CA -0.585 55.584 56.400 -0.385 0.000 0.762 455 E CB 1.858 31.461 29.700 -0.161 0.000 1.199 455 E HN 0.292 nan 8.360 nan 0.000 0.422 456 F N 0.245 120.177 119.950 -0.030 0.000 2.450 456 F HA 0.550 5.104 4.527 0.046 0.000 0.328 456 F C 0.292 176.052 175.800 -0.066 0.000 1.068 456 F CA -1.081 56.888 58.000 -0.052 0.000 1.007 456 F CB 1.315 40.272 39.000 -0.072 0.000 1.251 456 F HN 0.083 nan 8.300 nan 0.000 0.492 457 V N 3.984 123.992 119.914 0.157 0.000 2.638 457 V HA 0.509 4.653 4.120 0.041 0.000 0.306 457 V C -1.005 175.075 176.094 -0.025 0.000 1.052 457 V CA -0.789 61.533 62.300 0.038 0.000 0.885 457 V CB 1.437 33.270 31.823 0.016 0.000 0.999 457 V HN 0.478 nan 8.190 nan 0.000 0.424 458 I N 7.554 128.067 120.570 -0.094 0.000 2.441 458 I HA 0.383 4.577 4.170 0.041 0.000 0.287 458 I C 0.356 176.420 176.117 -0.089 0.000 1.049 458 I CA 0.153 61.343 61.300 -0.185 0.000 1.381 458 I CB 0.935 38.782 38.000 -0.255 0.000 1.409 458 I HN 0.656 nan 8.210 nan 0.000 0.523 459 I N 2.963 123.489 120.570 -0.073 0.000 2.797 459 I HA 0.700 4.894 4.170 0.041 0.000 0.307 459 I C 0.442 176.564 176.117 0.008 0.000 1.033 459 I CA -0.608 60.677 61.300 -0.024 0.000 1.071 459 I CB 2.236 40.224 38.000 -0.019 0.000 1.255 459 I HN 0.597 nan 8.210 nan 0.000 0.445 460 T N -1.210 113.360 114.554 0.027 0.000 2.849 460 T HA 0.190 4.564 4.350 0.041 0.000 0.276 460 T C 1.119 175.869 174.700 0.083 0.000 0.971 460 T CA -0.068 62.071 62.100 0.065 0.000 0.949 460 T CB 0.768 69.675 68.868 0.065 0.000 1.093 460 T HN 0.821 nan 8.240 nan 0.000 0.545 461 H N 0.434 119.520 119.070 0.025 0.000 2.352 461 H HA -0.090 4.485 4.556 0.031 0.000 0.299 461 H C 2.214 177.553 175.328 0.019 0.000 1.097 461 H CA 2.200 58.265 56.048 0.027 0.000 1.311 461 H CB -0.675 29.100 29.762 0.022 0.000 1.377 461 H HN 0.761 nan 8.280 nan 0.000 0.504 462 A N 0.432 123.344 122.820 0.153 0.000 1.972 462 A HA -0.080 4.265 4.320 0.041 0.000 0.219 462 A C 2.795 180.368 177.584 -0.020 0.000 1.169 462 A CA 1.439 53.517 52.037 0.068 0.000 0.635 462 A CB -1.169 17.871 19.000 0.067 0.000 0.810 462 A HN 0.580 nan 8.150 nan 0.000 0.446 463 G N -0.086 108.709 108.800 -0.009 0.000 2.422 463 G HA2 -0.127 3.858 3.960 0.041 0.000 0.218 463 G HA3 -0.127 3.858 3.960 0.041 0.000 0.218 463 G C 1.478 176.358 174.900 -0.032 0.000 1.140 463 G CA 1.020 46.107 45.100 -0.021 0.000 0.775 463 G HN 0.490 nan 8.290 nan 0.000 0.545 464 I N 0.140 120.680 120.570 -0.050 0.000 2.315 464 I HA -0.115 4.079 4.170 0.041 0.000 0.248 464 I C 2.762 178.894 176.117 0.025 0.000 1.117 464 I CA 1.016 62.303 61.300 -0.023 0.000 1.404 464 I CB -0.109 37.850 38.000 -0.068 0.000 1.071 464 I HN 0.092 nan 8.210 nan 0.000 0.419 465 K N 0.530 120.878 120.400 -0.086 0.000 2.057 465 K HA -0.152 4.192 4.320 0.041 0.000 0.206 465 K C 1.912 178.516 176.600 0.007 0.000 1.050 465 K CA 1.081 57.339 56.287 -0.049 0.000 0.935 465 K CB -0.033 32.405 32.500 -0.103 0.000 0.715 465 K HN 0.216 nan 8.250 nan 0.000 0.439 466 E N 0.400 120.570 120.200 -0.051 0.000 2.274 466 E HA -0.060 4.314 4.350 0.041 0.000 0.194 466 E C 1.817 178.478 176.600 0.101 0.000 0.996 466 E CA 0.692 57.063 56.400 -0.048 0.000 0.840 466 E CB -0.079 29.568 29.700 -0.088 0.000 0.772 466 E HN 0.109 nan 8.360 nan 0.000 0.491 467 S N 0.120 115.836 115.700 0.027 0.000 2.414 467 S HA -0.031 4.464 4.470 0.041 0.000 0.227 467 S C 0.881 175.390 174.600 -0.151 0.000 1.022 467 S CA 0.416 58.570 58.200 -0.076 0.000 0.958 467 S CB -0.080 63.026 63.200 -0.157 0.000 0.797 467 S HN 0.350 nan 8.310 nan 0.000 0.493 468 H N 1.091 120.148 119.070 -0.021 0.000 2.508 468 H HA 0.287 4.865 4.556 0.038 0.000 0.358 468 H C -2.453 172.885 175.328 0.017 0.000 1.212 468 H CA -1.860 54.161 56.048 -0.046 0.000 1.356 468 H CB -0.102 29.631 29.762 -0.049 0.000 1.525 468 H HN 0.049 nan 8.280 nan 0.000 0.578 469 P HA 0.032 nan 4.420 nan 0.000 0.267 469 P C -0.788 176.541 177.300 0.048 0.000 1.200 469 P CA 0.533 63.620 63.100 -0.023 0.000 0.772 469 P CB 0.405 32.090 31.700 -0.025 0.000 0.855 470 H N -1.886 117.195 119.070 0.019 0.000 3.016 470 H HA 0.436 5.018 4.556 0.044 0.000 0.362 470 H C -0.914 174.421 175.328 0.012 0.000 1.233 470 H CA -1.025 55.034 56.048 0.018 0.000 1.124 470 H CB 0.453 30.226 29.762 0.018 0.000 1.850 470 H HN 0.292 nan 8.280 nan 0.000 0.549 471 D N 0.171 120.680 120.400 0.181 0.000 2.689 471 D HA -0.199 4.466 4.640 0.041 0.000 0.237 471 D C -0.633 175.690 176.300 0.038 0.000 1.148 471 D CA 1.477 55.547 54.000 0.118 0.000 0.656 471 D CB -0.642 40.271 40.800 0.188 0.000 1.050 471 D HN 0.653 nan 8.370 nan 0.000 0.426 472 I N -0.437 120.145 120.570 0.020 0.000 2.882 472 I HA 0.259 4.453 4.170 0.041 0.000 0.298 472 I C -1.061 175.061 176.117 0.007 0.000 1.462 472 I CA -0.858 60.443 61.300 0.001 0.000 1.000 472 I CB 1.978 39.960 38.000 -0.029 0.000 1.340 472 I HN -0.138 nan 8.210 nan 0.000 0.462 473 I N 7.170 127.743 120.570 0.006 0.000 2.291 473 I HA 0.325 4.519 4.170 0.041 0.000 0.290 473 I C -0.046 176.074 176.117 0.005 0.000 1.050 473 I CA -0.378 60.928 61.300 0.009 0.000 1.245 473 I CB 0.619 38.625 38.000 0.010 0.000 1.405 473 I HN 0.305 nan 8.210 nan 0.000 0.478 474 I N 5.894 126.468 120.570 0.007 0.000 2.618 474 I HA -0.008 4.186 4.170 0.041 0.000 0.284 474 I C 1.445 177.566 176.117 0.007 0.000 1.146 474 I CA 0.370 61.673 61.300 0.005 0.000 1.425 474 I CB 0.973 38.979 38.000 0.010 0.000 1.383 474 I HN 0.669 nan 8.210 nan 0.000 0.562 475 T N 0.585 115.141 114.554 0.004 0.000 2.971 475 T HA 0.161 4.535 4.350 0.041 0.000 0.252 475 T C 0.351 175.053 174.700 0.004 0.000 1.022 475 T CA -0.235 61.868 62.100 0.005 0.000 0.980 475 T CB 0.064 68.934 68.868 0.002 0.000 1.044 475 T HN 0.533 nan 8.240 nan 0.000 0.501 476 N N 0.983 119.685 118.700 0.004 0.000 2.455 476 N HA 0.225 4.989 4.740 0.041 0.000 0.285 476 N C -1.508 174.005 175.510 0.005 0.000 1.080 476 N CA -0.281 52.771 53.050 0.004 0.000 0.932 476 N CB 1.151 39.639 38.487 0.002 0.000 1.610 476 N HN 0.209 nan 8.380 nan 0.000 0.493 477 E N 0.049 120.254 120.200 0.009 0.000 2.298 477 E HA -0.176 4.199 4.350 0.041 0.000 0.235 477 E C -0.901 175.711 176.600 0.020 0.000 1.167 477 E CA 0.807 57.215 56.400 0.013 0.000 0.708 477 E CB -1.365 28.342 29.700 0.011 0.000 1.236 477 E HN 0.623 nan 8.360 nan 0.000 0.386 478 A N 0.000 122.835 122.820 0.025 0.000 2.254 478 A HA 0.000 4.345 4.320 0.041 0.000 0.244 478 A CA 0.000 52.059 52.037 0.037 0.000 0.836 478 A CB 0.000 19.019 19.000 0.032 0.000 0.831 478 A HN 0.000 nan 8.150 nan 0.000 0.486