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 1wm9_1_D DATA FIRST_RESID 32 DATA SEQUENCE EVDLERLQAL AAEWLQVIGE DPGREGLLKT PERVAKAWAF LTRGYRQRLE DATA SEQUENCE EVVGGAVFPA EGSEMVVVKG VEFYSMCEHH LLPFFGKVHI GYIPDGKILG DATA SEQUENCE LSKFARIVDM FARRLQVQER LAVQIAEAIQ EVLEPQGVGV VVEGVHLCMM DATA SEQUENCE MRGVEKQHSR TVTSAMLGVF RENQKTREEF LSHLR 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.612 176.600 0.020 0.000 1.382 32 E CA 0.000 56.409 56.400 0.016 0.000 0.976 32 E CB 0.000 29.713 29.700 0.021 0.000 0.812 33 V N 2.136 122.069 119.914 0.031 0.000 2.539 33 V HA 0.337 4.461 4.120 0.007 0.000 0.292 33 V C -0.592 175.519 176.094 0.028 0.000 1.045 33 V CA -0.433 61.889 62.300 0.036 0.000 0.945 33 V CB 1.389 33.249 31.823 0.062 0.000 0.993 33 V HN 0.467 nan 8.190 nan 0.000 0.464 34 D N 3.331 123.743 120.400 0.020 0.000 2.453 34 D HA 0.229 4.873 4.640 0.007 0.000 0.223 34 D C 1.078 177.388 176.300 0.016 0.000 1.183 34 D CA 0.065 54.074 54.000 0.014 0.000 0.933 34 D CB 0.651 41.454 40.800 0.006 0.000 1.038 34 D HN 0.480 nan 8.370 nan 0.000 0.513 35 L N 2.302 123.539 121.223 0.023 0.000 2.079 35 L HA -0.161 4.183 4.340 0.007 0.000 0.210 35 L C 2.134 179.013 176.870 0.016 0.000 1.081 35 L CA 0.888 55.744 54.840 0.026 0.000 0.752 35 L CB -0.163 41.914 42.059 0.030 0.000 0.896 35 L HN 0.327 nan 8.230 nan 0.000 0.433 36 E N -0.046 120.161 120.200 0.012 0.000 2.106 36 E HA -0.213 4.141 4.350 0.007 0.000 0.192 36 E C 2.224 178.828 176.600 0.005 0.000 0.984 36 E CA 0.867 57.273 56.400 0.009 0.000 0.806 36 E CB -0.141 29.564 29.700 0.008 0.000 0.750 36 E HN 0.272 nan 8.360 nan 0.000 0.458 37 R N 0.973 121.474 120.500 0.002 0.000 2.066 37 R HA -0.016 4.328 4.340 0.007 0.000 0.232 37 R C 2.457 178.749 176.300 -0.013 0.000 1.131 37 R CA 0.903 57.001 56.100 -0.004 0.000 0.955 37 R CB -0.611 29.685 30.300 -0.006 0.000 0.851 37 R HN 0.134 nan 8.270 nan 0.000 0.432 38 L N 0.159 121.371 121.223 -0.018 0.000 2.046 38 L HA -0.207 4.137 4.340 0.007 0.000 0.208 38 L C 2.585 179.436 176.870 -0.031 0.000 1.077 38 L CA 1.516 56.330 54.840 -0.043 0.000 0.747 38 L CB -0.567 41.474 42.059 -0.030 0.000 0.896 38 L HN 0.353 nan 8.230 nan 0.000 0.432 39 Q N -0.179 119.618 119.800 -0.005 0.000 2.045 39 Q HA -0.258 4.086 4.340 0.007 0.000 0.206 39 Q C 2.429 178.436 176.000 0.011 0.000 0.991 39 Q CA 1.976 57.783 55.803 0.006 0.000 0.851 39 Q CB -0.296 28.450 28.738 0.013 0.000 0.911 39 Q HN 0.579 nan 8.270 nan 0.000 0.418 40 A N 0.751 123.578 122.820 0.012 0.000 1.933 40 A HA -0.165 4.159 4.320 0.007 0.000 0.218 40 A C 2.098 179.701 177.584 0.032 0.000 1.175 40 A CA 1.128 53.177 52.037 0.020 0.000 0.628 40 A CB -0.698 18.312 19.000 0.015 0.000 0.814 40 A HN 0.296 nan 8.150 nan 0.000 0.444 41 L N -0.897 120.338 121.223 0.020 0.000 2.046 41 L HA -0.206 4.138 4.340 0.007 0.000 0.208 41 L C 3.099 180.020 176.870 0.084 0.000 1.077 41 L CA 1.131 55.996 54.840 0.041 0.000 0.747 41 L CB -0.505 41.547 42.059 -0.013 0.000 0.896 41 L HN 0.445 nan 8.230 nan 0.000 0.432 42 A N -0.170 122.665 122.820 0.025 0.000 1.898 42 A HA -0.120 4.204 4.320 0.007 0.000 0.216 42 A C 2.525 180.184 177.584 0.125 0.000 1.181 42 A CA 1.527 53.590 52.037 0.043 0.000 0.620 42 A CB -0.664 18.321 19.000 -0.025 0.000 0.819 42 A HN 0.392 nan 8.150 nan 0.000 0.442 43 A N -0.395 122.474 122.820 0.083 0.000 1.908 43 A HA -0.207 4.117 4.320 0.007 0.000 0.218 43 A C 2.031 179.670 177.584 0.091 0.000 1.181 43 A CA 1.845 53.928 52.037 0.076 0.000 0.627 43 A CB -0.481 18.547 19.000 0.048 0.000 0.818 43 A HN 0.656 nan 8.150 nan 0.000 0.445 44 E N -1.455 118.805 120.200 0.100 0.000 2.158 44 E HA -0.153 4.201 4.350 0.007 0.000 0.191 44 E C 1.822 178.485 176.600 0.105 0.000 0.982 44 E CA 0.458 56.907 56.400 0.081 0.000 0.823 44 E CB -0.222 29.517 29.700 0.064 0.000 0.766 44 E HN 0.813 nan 8.360 nan 0.000 0.468 45 W N 1.362 122.652 121.300 -0.017 0.000 2.358 45 W HA -0.207 4.457 4.660 0.007 0.000 0.303 45 W C 1.596 178.113 176.519 -0.003 0.000 1.208 45 W CA 1.074 58.410 57.345 -0.015 0.000 1.274 45 W CB -0.275 29.169 29.460 -0.026 0.000 1.138 45 W HN 0.129 nan 8.180 nan 0.000 0.515 46 L N 0.457 121.821 121.223 0.236 0.000 2.012 46 L HA -0.301 4.043 4.340 0.007 0.000 0.210 46 L C 2.728 179.621 176.870 0.038 0.000 1.073 46 L CA 1.685 56.608 54.840 0.140 0.000 0.748 46 L CB -1.062 41.068 42.059 0.118 0.000 0.891 46 L HN 0.027 nan 8.230 nan 0.000 0.431 47 Q N -0.594 119.217 119.800 0.019 0.000 2.050 47 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 47 Q C 2.347 178.311 176.000 -0.060 0.000 0.980 47 Q CA 1.529 57.324 55.803 -0.014 0.000 0.840 47 Q CB -0.248 28.486 28.738 -0.007 0.000 0.898 47 Q HN 0.362 nan 8.270 nan 0.000 0.424 48 V N 2.105 121.950 119.914 -0.114 0.000 2.407 48 V HA -0.229 3.895 4.120 0.007 0.000 0.248 48 V C 2.224 178.200 176.094 -0.196 0.000 1.055 48 V CA 1.732 63.924 62.300 -0.179 0.000 1.049 48 V CB -0.792 30.863 31.823 -0.281 0.000 0.662 48 V HN 0.490 nan 8.190 nan 0.000 0.455 49 I N -1.399 119.045 120.570 -0.210 0.000 3.291 49 I HA 0.326 4.500 4.170 0.007 0.000 0.279 49 I C 1.476 177.554 176.117 -0.065 0.000 1.294 49 I CA 1.096 62.307 61.300 -0.149 0.000 1.428 49 I CB -0.382 37.553 38.000 -0.107 0.000 1.070 49 I HN 0.378 nan 8.210 nan 0.000 0.478 50 G N 0.680 109.448 108.800 -0.053 0.000 2.168 50 G HA2 -0.174 3.790 3.960 0.007 0.000 0.197 50 G HA3 -0.174 3.790 3.960 0.007 0.000 0.197 50 G C 0.013 174.909 174.900 -0.006 0.000 0.997 50 G CA -0.233 44.851 45.100 -0.026 0.000 0.658 50 G HN 0.422 nan 8.290 nan 0.000 0.513 51 E N 0.166 120.369 120.200 0.004 0.000 2.330 51 E HA 0.479 4.833 4.350 0.007 0.000 0.256 51 E C -0.862 175.748 176.600 0.017 0.000 1.146 51 E CA -0.436 55.975 56.400 0.019 0.000 0.945 51 E CB 1.129 30.853 29.700 0.039 0.000 1.182 51 E HN 0.154 nan 8.360 nan 0.000 0.480 52 D N 0.446 120.859 120.400 0.021 0.000 2.461 52 D HA 0.262 4.906 4.640 0.007 0.000 0.240 52 D C -2.130 174.184 176.300 0.023 0.000 1.094 52 D CA -2.221 51.790 54.000 0.018 0.000 0.868 52 D CB 1.367 42.175 40.800 0.013 0.000 1.062 52 D HN -0.093 nan 8.370 nan 0.000 0.530 53 P HA 0.032 nan 4.420 nan 0.000 0.223 53 P C 1.212 178.525 177.300 0.022 0.000 1.144 53 P CA 0.665 63.783 63.100 0.029 0.000 0.783 53 P CB 0.384 32.102 31.700 0.031 0.000 0.771 54 G N -0.949 107.861 108.800 0.017 0.000 2.712 54 G HA2 -0.075 3.889 3.960 0.007 0.000 0.212 54 G HA3 -0.075 3.889 3.960 0.007 0.000 0.212 54 G C 0.709 175.617 174.900 0.012 0.000 1.142 54 G CA -0.205 44.903 45.100 0.013 0.000 0.789 54 G HN 0.217 nan 8.290 nan 0.000 0.535 55 R N 0.383 120.892 120.500 0.014 0.000 2.640 55 R HA 0.033 4.377 4.340 0.007 0.000 0.270 55 R C 1.416 177.723 176.300 0.012 0.000 1.024 55 R CA 0.086 56.194 56.100 0.013 0.000 1.085 55 R CB 0.637 30.946 30.300 0.016 0.000 0.963 55 R HN 0.233 nan 8.270 nan 0.000 0.426 56 E N 2.252 122.458 120.200 0.009 0.000 2.130 56 E HA -0.158 4.196 4.350 0.007 0.000 0.196 56 E C 1.700 178.305 176.600 0.008 0.000 0.998 56 E CA 2.068 58.472 56.400 0.008 0.000 0.806 56 E CB -0.222 29.481 29.700 0.005 0.000 0.738 56 E HN 0.829 nan 8.360 nan 0.000 0.459 57 G N -0.467 108.339 108.800 0.010 0.000 2.572 57 G HA2 -0.074 3.890 3.960 0.007 0.000 0.216 57 G HA3 -0.074 3.890 3.960 0.007 0.000 0.216 57 G C 1.305 176.215 174.900 0.016 0.000 1.133 57 G CA 0.452 45.559 45.100 0.011 0.000 0.791 57 G HN 0.307 nan 8.290 nan 0.000 0.538 58 L N 0.068 121.303 121.223 0.019 0.000 2.693 58 L HA 0.334 4.678 4.340 0.007 0.000 0.235 58 L C 2.296 179.180 176.870 0.023 0.000 1.127 58 L CA -0.247 54.608 54.840 0.026 0.000 0.914 58 L CB 0.049 42.127 42.059 0.033 0.000 1.193 58 L HN 0.119 nan 8.230 nan 0.000 0.502 59 L N 0.468 121.701 121.223 0.017 0.000 1.991 59 L HA -0.304 4.040 4.340 0.007 0.000 0.221 59 L C 2.311 179.190 176.870 0.015 0.000 1.079 59 L CA 1.860 56.709 54.840 0.014 0.000 0.778 59 L CB -0.430 41.634 42.059 0.010 0.000 0.893 59 L HN 0.266 nan 8.230 nan 0.000 0.437 60 K N -0.966 119.441 120.400 0.012 0.000 2.417 60 K HA 0.017 4.341 4.320 0.007 0.000 0.196 60 K C 1.594 178.203 176.600 0.016 0.000 1.023 60 K CA 0.153 56.447 56.287 0.011 0.000 1.122 60 K CB 0.256 32.759 32.500 0.004 0.000 0.850 60 K HN 0.212 nan 8.250 nan 0.000 0.521 61 T N 1.711 116.278 114.554 0.022 0.000 2.652 61 T HA -0.097 4.257 4.350 0.007 0.000 0.267 61 T C -1.221 173.499 174.700 0.034 0.000 1.039 61 T CA 1.179 63.297 62.100 0.029 0.000 1.153 61 T CB -0.721 68.170 68.868 0.039 0.000 0.863 61 T HN 0.255 nan 8.240 nan 0.000 0.428 62 P HA -0.100 nan 4.420 nan 0.000 0.216 62 P C 1.437 178.753 177.300 0.027 0.000 1.150 62 P CA 1.127 64.246 63.100 0.031 0.000 0.843 62 P CB 0.008 31.727 31.700 0.032 0.000 0.787 63 E N -0.188 120.027 120.200 0.024 0.000 2.028 63 E HA -0.182 4.172 4.350 0.007 0.000 0.191 63 E C 2.086 178.703 176.600 0.028 0.000 0.988 63 E CA 0.908 57.321 56.400 0.023 0.000 0.799 63 E CB -0.162 29.547 29.700 0.015 0.000 0.755 63 E HN 0.057 nan 8.360 nan 0.000 0.447 64 R N 0.059 120.573 120.500 0.023 0.000 2.127 64 R HA -0.117 4.227 4.340 0.007 0.000 0.238 64 R C 2.414 178.743 176.300 0.049 0.000 1.134 64 R CA 1.289 57.401 56.100 0.020 0.000 0.975 64 R CB -0.180 30.124 30.300 0.006 0.000 0.865 64 R HN 0.159 nan 8.270 nan 0.000 0.447 65 V N 0.732 120.690 119.914 0.072 0.000 2.453 65 V HA -0.194 3.930 4.120 0.007 0.000 0.247 65 V C 2.417 178.629 176.094 0.196 0.000 1.048 65 V CA 1.836 64.222 62.300 0.144 0.000 1.049 65 V CB -0.566 31.315 31.823 0.097 0.000 0.672 65 V HN 0.384 nan 8.190 nan 0.000 0.457 66 A N -0.039 122.846 122.820 0.108 0.000 1.877 66 A HA -0.231 4.093 4.320 0.007 0.000 0.216 66 A C 2.295 179.962 177.584 0.138 0.000 1.186 66 A CA 1.939 54.039 52.037 0.105 0.000 0.620 66 A CB -0.400 18.631 19.000 0.052 0.000 0.822 66 A HN 0.536 nan 8.150 nan 0.000 0.443 67 K N -0.352 120.107 120.400 0.099 0.000 2.097 67 K HA 0.010 4.334 4.320 0.007 0.000 0.205 67 K C 2.327 178.994 176.600 0.111 0.000 1.050 67 K CA 0.949 57.288 56.287 0.086 0.000 0.938 67 K CB -0.305 32.217 32.500 0.036 0.000 0.718 67 K HN 0.434 nan 8.250 nan 0.000 0.442 68 A N 0.807 123.687 122.820 0.100 0.000 1.877 68 A HA -0.175 4.149 4.320 0.007 0.000 0.216 68 A C 1.738 179.367 177.584 0.075 0.000 1.186 68 A CA 1.261 53.332 52.037 0.056 0.000 0.620 68 A CB -0.934 18.074 19.000 0.015 0.000 0.822 68 A HN 0.436 nan 8.150 nan 0.000 0.443 69 W N -0.403 120.918 121.300 0.035 0.000 2.465 69 W HA 0.113 4.778 4.660 0.008 0.000 0.268 69 W C 2.590 179.136 176.519 0.045 0.000 1.242 69 W CA 1.067 58.429 57.345 0.028 0.000 1.248 69 W CB 0.007 29.463 29.460 -0.007 0.000 1.118 69 W HN 0.419 nan 8.180 nan 0.000 0.587 70 A N -0.868 122.097 122.820 0.241 0.000 1.930 70 A HA -0.131 4.193 4.320 0.007 0.000 0.215 70 A C 1.719 179.376 177.584 0.121 0.000 1.176 70 A CA 1.098 53.234 52.037 0.166 0.000 0.632 70 A CB -1.080 18.002 19.000 0.136 0.000 0.819 70 A HN 0.305 nan 8.150 nan 0.000 0.445 71 F N 0.744 120.683 119.950 -0.019 0.000 2.146 71 F HA -0.035 4.496 4.527 0.006 0.000 0.298 71 F C 1.732 177.465 175.800 -0.113 0.000 1.096 71 F CA 1.424 59.382 58.000 -0.069 0.000 1.275 71 F CB -0.185 38.760 39.000 -0.092 0.000 1.008 71 F HN 0.102 nan 8.300 nan 0.000 0.480 72 L N -0.071 121.091 121.223 -0.102 0.000 2.456 72 L HA -0.113 4.231 4.340 0.007 0.000 0.224 72 L C 1.633 178.343 176.870 -0.268 0.000 1.148 72 L CA 1.501 56.175 54.840 -0.276 0.000 0.825 72 L CB -0.964 40.834 42.059 -0.434 0.000 0.937 72 L HN 0.358 nan 8.230 nan 0.000 0.450 73 T N -4.578 109.889 114.554 -0.144 0.000 3.084 73 T HA 0.064 4.418 4.350 0.007 0.000 0.270 73 T C 1.677 176.317 174.700 -0.101 0.000 1.008 73 T CA -0.490 61.567 62.100 -0.072 0.000 0.900 73 T CB 0.009 69.021 68.868 0.239 0.000 1.084 73 T HN 0.335 nan 8.240 nan 0.000 0.538 74 R N 1.568 121.950 120.500 -0.197 0.000 2.200 74 R HA 0.014 4.358 4.340 0.007 0.000 0.234 74 R C 2.256 178.432 176.300 -0.206 0.000 1.127 74 R CA 1.627 57.618 56.100 -0.182 0.000 0.989 74 R CB -1.262 28.873 30.300 -0.275 0.000 0.869 74 R HN 0.367 nan 8.270 nan 0.000 0.459 75 G N 0.179 108.788 108.800 -0.318 0.000 2.471 75 G HA2 -0.232 3.732 3.960 0.007 0.000 0.219 75 G HA3 -0.232 3.732 3.960 0.007 0.000 0.219 75 G C 0.620 175.350 174.900 -0.284 0.000 1.125 75 G CA 0.298 45.181 45.100 -0.362 0.000 0.775 75 G HN 0.311 nan 8.290 nan 0.000 0.548 76 Y N 0.511 120.729 120.300 -0.137 0.000 2.293 76 Y HA 0.053 4.607 4.550 0.007 0.000 0.291 76 Y C 2.751 178.595 175.900 -0.092 0.000 1.137 76 Y CA 0.854 58.900 58.100 -0.092 0.000 1.202 76 Y CB -0.012 38.423 38.460 -0.042 0.000 0.990 76 Y HN 0.088 nan 8.280 nan 0.000 0.537 77 R N -0.018 120.520 120.500 0.062 0.000 2.334 77 R HA 0.097 4.441 4.340 0.007 0.000 0.220 77 R C 0.059 176.331 176.300 -0.046 0.000 0.917 77 R CA -0.007 56.098 56.100 0.008 0.000 1.073 77 R CB 0.066 30.373 30.300 0.011 0.000 1.056 77 R HN 0.345 nan 8.270 nan 0.000 0.506 78 Q N 0.531 120.272 119.800 -0.099 0.000 2.227 78 Q HA 0.301 4.645 4.340 0.007 0.000 0.245 78 Q C -0.311 175.617 176.000 -0.121 0.000 0.926 78 Q CA -0.649 55.078 55.803 -0.126 0.000 0.895 78 Q CB 1.328 29.953 28.738 -0.187 0.000 1.230 78 Q HN -0.177 nan 8.270 nan 0.000 0.450 79 R N 1.845 122.287 120.500 -0.097 0.000 2.338 79 R HA 0.149 4.493 4.340 0.007 0.000 0.317 79 R C 0.619 176.869 176.300 -0.084 0.000 0.968 79 R CA -0.481 55.573 56.100 -0.076 0.000 0.849 79 R CB 1.175 31.444 30.300 -0.051 0.000 1.128 79 R HN 0.611 nan 8.270 nan 0.000 0.448 80 L N 3.386 124.567 121.223 -0.071 0.000 2.081 80 L HA -0.216 4.128 4.340 0.007 0.000 0.212 80 L C 1.267 178.100 176.870 -0.062 0.000 1.080 80 L CA 2.046 56.852 54.840 -0.058 0.000 0.754 80 L CB -0.103 41.954 42.059 -0.003 0.000 0.893 80 L HN 0.585 nan 8.230 nan 0.000 0.433 81 E N -0.346 119.822 120.200 -0.054 0.000 2.110 81 E HA -0.199 4.155 4.350 0.007 0.000 0.193 81 E C 2.090 178.652 176.600 -0.064 0.000 0.988 81 E CA 1.653 58.018 56.400 -0.058 0.000 0.804 81 E CB -0.259 29.413 29.700 -0.046 0.000 0.745 81 E HN 0.611 nan 8.360 nan 0.000 0.458 82 E N 0.168 120.331 120.200 -0.061 0.000 2.158 82 E HA -0.059 4.295 4.350 0.007 0.000 0.191 82 E C 2.036 178.597 176.600 -0.066 0.000 0.982 82 E CA 0.680 57.045 56.400 -0.059 0.000 0.823 82 E CB 0.116 29.785 29.700 -0.052 0.000 0.766 82 E HN 0.052 nan 8.360 nan 0.000 0.468 83 V N 1.045 120.912 119.914 -0.078 0.000 2.343 83 V HA -0.212 3.912 4.120 0.007 0.000 0.247 83 V C 2.271 178.312 176.094 -0.087 0.000 1.051 83 V CA 1.272 63.520 62.300 -0.085 0.000 1.036 83 V CB -0.229 31.531 31.823 -0.104 0.000 0.654 83 V HN 0.134 nan 8.190 nan 0.000 0.451 84 V N 0.286 120.140 119.914 -0.099 0.000 2.548 84 V HA 0.044 4.168 4.120 0.007 0.000 0.249 84 V C 1.930 177.960 176.094 -0.106 0.000 1.055 84 V CA 1.338 63.565 62.300 -0.121 0.000 1.065 84 V CB -1.247 30.494 31.823 -0.137 0.000 0.681 84 V HN 0.761 nan 8.190 nan 0.000 0.462 85 G N 0.313 109.061 108.800 -0.087 0.000 2.390 85 G HA2 -0.141 3.823 3.960 0.007 0.000 0.299 85 G HA3 -0.141 3.823 3.960 0.007 0.000 0.299 85 G C 1.032 175.874 174.900 -0.097 0.000 1.002 85 G CA 0.520 45.575 45.100 -0.075 0.000 0.979 85 G HN 1.602 nan 8.290 nan 0.000 0.513 86 G N -1.486 107.240 108.800 -0.124 0.000 2.212 86 G HA2 0.060 4.024 3.960 0.007 0.000 0.267 86 G HA3 0.060 4.024 3.960 0.007 0.000 0.267 86 G C 0.951 175.685 174.900 -0.276 0.000 1.002 86 G CA 1.327 46.325 45.100 -0.170 0.000 0.729 86 G HN 2.306 nan 8.290 nan 0.000 0.517 87 A N -0.183 122.483 122.820 -0.257 0.000 3.033 87 A HA 0.605 4.929 4.320 0.007 0.000 0.250 87 A C 0.609 177.855 177.584 -0.564 0.000 1.633 87 A CA 0.315 52.137 52.037 -0.358 0.000 1.290 87 A CB 0.099 19.073 19.000 -0.043 0.000 1.048 87 A HN 0.901 nan 8.150 nan 0.000 0.648 88 V N 0.627 120.109 119.914 -0.721 0.000 2.459 88 V HA 0.615 4.739 4.120 0.007 0.000 0.295 88 V C -0.612 175.033 176.094 -0.749 0.000 1.029 88 V CA -0.334 61.664 62.300 -0.504 0.000 0.874 88 V CB 0.961 32.626 31.823 -0.262 0.000 0.985 88 V HN 0.507 nan 8.190 nan 0.000 0.438 89 F N 4.654 124.616 119.950 0.019 0.000 2.593 89 F HA 0.633 5.164 4.527 0.007 0.000 0.320 89 F C -2.256 173.567 175.800 0.038 0.000 1.060 89 F CA -2.739 55.277 58.000 0.027 0.000 0.940 89 F CB 1.887 40.907 39.000 0.033 0.000 1.268 89 F HN 0.279 nan 8.300 nan 0.000 0.475 90 P HA 0.137 nan 4.420 nan 0.000 0.268 90 P C -0.763 176.619 177.300 0.137 0.000 1.205 90 P CA -0.103 63.078 63.100 0.134 0.000 0.771 90 P CB 0.738 32.499 31.700 0.103 0.000 0.858 91 A N 3.584 126.470 122.820 0.110 0.000 2.498 91 A HA 0.041 4.365 4.320 0.007 0.000 0.239 91 A C 1.340 178.962 177.584 0.064 0.000 1.068 91 A CA 0.098 52.191 52.037 0.094 0.000 0.766 91 A CB -0.080 18.966 19.000 0.078 0.000 1.003 91 A HN 0.557 nan 8.150 nan 0.000 0.497 92 E N 1.170 121.399 120.200 0.048 0.000 2.276 92 E HA 0.162 4.516 4.350 0.007 0.000 0.193 92 E C 0.996 177.605 176.600 0.016 0.000 0.983 92 E CA 1.091 57.508 56.400 0.028 0.000 0.861 92 E CB 0.441 30.152 29.700 0.018 0.000 0.817 92 E HN 0.813 nan 8.360 nan 0.000 0.485 93 G N 0.162 108.968 108.800 0.010 0.000 2.749 93 G HA2 0.278 4.242 3.960 0.007 0.000 0.300 93 G HA3 0.278 4.242 3.960 0.007 0.000 0.300 93 G C -0.015 174.883 174.900 -0.005 0.000 1.352 93 G CA 0.131 45.232 45.100 0.000 0.000 0.789 93 G HN 0.027 nan 8.290 nan 0.000 0.509 94 S N -1.241 114.453 115.700 -0.009 0.000 2.559 94 S HA 0.307 4.781 4.470 0.007 0.000 0.226 94 S C 0.296 174.881 174.600 -0.025 0.000 1.000 94 S CA 0.037 58.231 58.200 -0.010 0.000 0.948 94 S CB 0.608 63.808 63.200 0.000 0.000 0.870 94 S HN 0.413 nan 8.310 nan 0.000 0.497 95 E N 1.921 122.100 120.200 -0.035 0.000 2.349 95 E HA 0.362 4.716 4.350 0.007 0.000 0.265 95 E C -0.094 176.458 176.600 -0.080 0.000 1.064 95 E CA -0.481 55.895 56.400 -0.040 0.000 0.886 95 E CB 0.743 30.427 29.700 -0.026 0.000 1.036 95 E HN 0.415 nan 8.360 nan 0.000 0.413 96 M N 2.955 122.522 119.600 -0.056 0.000 2.251 96 M HA 0.084 4.568 4.480 0.007 0.000 0.343 96 M C -1.174 175.044 176.300 -0.137 0.000 1.245 96 M CA 0.020 55.280 55.300 -0.067 0.000 1.061 96 M CB 0.308 32.932 32.600 0.039 0.000 1.723 96 M HN 0.187 nan 8.290 nan 0.000 0.449 97 V N 6.177 125.930 119.914 -0.268 0.000 2.417 97 V HA 0.468 4.592 4.120 0.007 0.000 0.291 97 V C -0.539 175.486 176.094 -0.115 0.000 1.024 97 V CA -0.752 61.407 62.300 -0.235 0.000 0.861 97 V CB 1.642 33.243 31.823 -0.369 0.000 0.985 97 V HN 0.673 nan 8.190 nan 0.000 0.436 98 V N 5.492 125.366 119.914 -0.067 0.000 2.444 98 V HA 0.441 4.565 4.120 0.007 0.000 0.294 98 V C -0.304 175.782 176.094 -0.013 0.000 1.022 98 V CA -0.584 61.724 62.300 0.014 0.000 0.850 98 V CB 1.986 33.838 31.823 0.048 0.000 0.992 98 V HN 0.596 nan 8.190 nan 0.000 0.426 99 V N 6.558 126.447 119.914 -0.041 0.000 2.293 99 V HA 0.415 4.539 4.120 0.007 0.000 0.275 99 V C 0.209 176.344 176.094 0.067 0.000 1.021 99 V CA -0.711 61.559 62.300 -0.050 0.000 0.815 99 V CB 1.114 32.796 31.823 -0.235 0.000 1.025 99 V HN 0.966 nan 8.190 nan 0.000 0.448 100 K N 2.459 122.937 120.400 0.130 0.000 2.185 100 K HA 0.811 5.135 4.320 0.007 0.000 0.240 100 K C 0.725 177.477 176.600 0.254 0.000 0.983 100 K CA -0.253 56.209 56.287 0.291 0.000 0.873 100 K CB 1.730 34.365 32.500 0.225 0.000 1.118 100 K HN 0.794 nan 8.250 nan 0.000 0.441 101 G N 0.093 109.107 108.800 0.357 0.000 2.198 101 G HA2 -0.218 3.746 3.960 0.007 0.000 0.260 101 G HA3 -0.218 3.746 3.960 0.007 0.000 0.260 101 G C -0.186 174.765 174.900 0.085 0.000 1.025 101 G CA 0.062 45.270 45.100 0.181 0.000 0.769 101 G HN 0.385 nan 8.290 nan 0.000 0.507 102 V N 2.669 122.613 119.914 0.051 0.000 2.381 102 V HA 0.261 4.385 4.120 0.007 0.000 0.257 102 V C 1.108 177.256 176.094 0.090 0.000 1.057 102 V CA -0.229 62.117 62.300 0.076 0.000 1.013 102 V CB 0.634 32.509 31.823 0.086 0.000 1.069 102 V HN 0.610 nan 8.190 nan 0.000 0.484 103 E N 6.095 126.343 120.200 0.080 0.000 2.415 103 E HA 0.199 4.553 4.350 0.007 0.000 0.262 103 E C -0.697 175.956 176.600 0.088 0.000 1.038 103 E CA -0.147 56.270 56.400 0.028 0.000 0.921 103 E CB 1.087 30.787 29.700 -0.001 0.000 0.950 103 E HN 0.536 nan 8.360 nan 0.000 0.438 104 F N 0.144 119.991 119.950 -0.173 0.000 2.626 104 F HA 0.678 5.209 4.527 0.007 0.000 0.311 104 F C -1.898 173.691 175.800 -0.351 0.000 1.088 104 F CA -1.315 56.606 58.000 -0.132 0.000 0.949 104 F CB 1.331 40.268 39.000 -0.105 0.000 1.322 104 F HN 0.286 nan 8.300 nan 0.000 0.461 105 Y N 0.929 121.147 120.300 -0.138 0.000 2.421 105 Y HA 0.655 5.209 4.550 0.007 0.000 0.339 105 Y C 0.020 175.799 175.900 -0.201 0.000 0.996 105 Y CA -0.721 57.216 58.100 -0.272 0.000 1.046 105 Y CB 2.268 40.590 38.460 -0.230 0.000 1.226 105 Y HN 0.975 nan 8.280 nan 0.000 0.445 106 S N 2.570 118.089 115.700 -0.301 0.000 2.705 106 S HA 0.760 5.234 4.470 0.007 0.000 0.280 106 S C -1.685 172.642 174.600 -0.456 0.000 1.174 106 S CA -0.731 57.195 58.200 -0.458 0.000 0.823 106 S CB 1.236 64.008 63.200 -0.713 0.000 1.162 106 S HN 0.511 nan 8.310 nan 0.000 0.487 107 M N 2.321 121.786 119.600 -0.226 0.000 2.326 107 M HA 0.349 4.833 4.480 0.007 0.000 0.306 107 M C -0.496 175.999 176.300 0.326 0.000 1.054 107 M CA -0.532 54.795 55.300 0.044 0.000 0.922 107 M CB 0.785 33.373 32.600 -0.020 0.000 1.632 107 M HN 0.929 nan 8.290 nan 0.000 0.436 108 C N 1.746 121.320 119.300 0.458 0.000 2.585 108 C HA 0.284 4.748 4.460 0.007 0.000 0.406 108 C C 1.494 176.598 174.990 0.189 0.000 1.312 108 C CA -0.476 58.755 59.018 0.356 0.000 1.924 108 C CB -0.560 27.369 27.740 0.315 0.000 2.578 108 C HN 1.054 nan 8.230 nan 0.000 0.580 109 E N 1.225 121.442 120.200 0.028 0.000 2.338 109 E HA -0.206 4.148 4.350 0.007 0.000 0.197 109 E C 1.103 177.719 176.600 0.027 0.000 1.007 109 E CA 1.429 57.846 56.400 0.027 0.000 0.849 109 E CB -0.419 29.282 29.700 0.002 0.000 0.774 109 E HN 0.973 nan 8.360 nan 0.000 0.506 110 H N -0.465 118.643 119.070 0.065 0.000 2.403 110 H HA 0.056 4.616 4.556 0.006 0.000 0.298 110 H C 0.909 176.049 175.328 -0.314 0.000 1.059 110 H CA 1.436 57.393 56.048 -0.152 0.000 1.363 110 H CB 0.157 29.773 29.762 -0.242 0.000 1.410 110 H HN 0.342 nan 8.280 nan 0.000 0.528 111 H N -0.895 118.327 119.070 0.252 0.000 3.170 111 H HA 0.271 4.832 4.556 0.007 0.000 0.264 111 H C 0.142 175.598 175.328 0.214 0.000 1.113 111 H CA -0.064 56.113 56.048 0.214 0.000 1.194 111 H CB 0.949 30.832 29.762 0.202 0.000 1.553 111 H HN 0.007 nan 8.280 nan 0.000 0.538 112 L N 0.745 122.163 121.223 0.326 0.000 3.865 112 L HA -0.227 4.117 4.340 0.007 0.000 0.408 112 L C -0.957 176.112 176.870 0.332 0.000 1.209 112 L CA 0.347 55.397 54.840 0.350 0.000 0.940 112 L CB -1.845 40.418 42.059 0.341 0.000 1.971 112 L HN 0.265 nan 8.230 nan 0.000 0.899 113 L N -0.336 121.069 121.223 0.303 0.000 2.334 113 L HA 0.633 4.977 4.340 0.007 0.000 0.273 113 L C -2.052 174.956 176.870 0.231 0.000 1.013 113 L CA -1.903 53.082 54.840 0.243 0.000 0.816 113 L CB 1.880 44.071 42.059 0.221 0.000 1.278 113 L HN -0.257 nan 8.230 nan 0.000 0.431 114 P HA 0.184 nan 4.420 nan 0.000 0.275 114 P C -1.328 176.132 177.300 0.268 0.000 1.228 114 P CA 0.010 63.207 63.100 0.160 0.000 0.786 114 P CB 0.429 32.207 31.700 0.129 0.000 0.927 115 F N 1.830 121.805 119.950 0.042 0.000 2.578 115 F HA 0.847 5.377 4.527 0.005 0.000 0.311 115 F C -1.350 174.347 175.800 -0.171 0.000 1.094 115 F CA -1.325 56.528 58.000 -0.245 0.000 0.923 115 F CB 1.319 39.868 39.000 -0.752 0.000 1.230 115 F HN 0.323 nan 8.300 nan 0.000 0.450 116 F N 0.221 119.922 119.950 -0.415 0.000 2.779 116 F HA 1.019 5.548 4.527 0.004 0.000 0.316 116 F C -0.172 175.045 175.800 -0.970 0.000 1.164 116 F CA -0.832 56.480 58.000 -1.145 0.000 0.924 116 F CB 1.310 39.656 39.000 -1.090 0.000 1.348 116 F HN 1.084 nan 8.300 nan 0.000 0.467 117 G N 0.799 108.878 108.800 -1.203 0.000 2.591 117 G HA2 0.394 4.358 3.960 0.007 0.000 0.104 117 G HA3 0.394 4.358 3.960 0.007 0.000 0.104 117 G C -2.037 172.716 174.900 -0.246 0.000 1.097 117 G CA -0.922 43.906 45.100 -0.453 0.000 1.076 117 G HN 0.729 nan 8.290 nan 0.000 0.485 118 K N -0.685 119.794 120.400 0.131 0.000 2.395 118 K HA 0.732 5.056 4.320 0.007 0.000 0.247 118 K C -1.429 175.170 176.600 -0.003 0.000 0.973 118 K CA -0.815 55.524 56.287 0.086 0.000 0.828 118 K CB 3.150 35.606 32.500 -0.073 0.000 1.272 118 K HN 0.320 nan 8.250 nan 0.000 0.439 119 V N 2.495 122.323 119.914 -0.142 0.000 2.487 119 V HA 0.272 4.396 4.120 0.007 0.000 0.298 119 V C -0.882 175.038 176.094 -0.290 0.000 1.028 119 V CA -0.911 61.257 62.300 -0.219 0.000 0.860 119 V CB 1.357 33.124 31.823 -0.094 0.000 0.991 119 V HN 0.684 nan 8.190 nan 0.000 0.427 120 H N 5.231 124.361 119.070 0.100 0.000 2.511 120 H HA 0.613 5.173 4.556 0.006 0.000 0.328 120 H C -0.681 174.778 175.328 0.219 0.000 1.044 120 H CA -0.483 55.647 56.048 0.137 0.000 1.212 120 H CB 1.954 31.777 29.762 0.103 0.000 1.428 120 H HN 0.478 nan 8.280 nan 0.000 0.483 121 I N 1.848 122.555 120.570 0.228 0.000 2.433 121 I HA 0.472 4.646 4.170 0.007 0.000 0.292 121 I C 0.513 176.602 176.117 -0.046 0.000 1.001 121 I CA -0.607 60.708 61.300 0.024 0.000 1.119 121 I CB 2.321 40.184 38.000 -0.228 0.000 1.289 121 I HN 0.579 nan 8.210 nan 0.000 0.438 122 G N 5.212 113.769 108.800 -0.406 0.000 2.662 122 G HA2 0.712 4.676 3.960 0.007 0.000 0.302 122 G HA3 0.712 4.676 3.960 0.007 0.000 0.302 122 G C -1.784 172.785 174.900 -0.552 0.000 1.389 122 G CA -0.483 44.316 45.100 -0.501 0.000 0.998 122 G HN 0.640 nan 8.290 nan 0.000 0.502 123 Y N -0.206 119.901 120.300 -0.321 0.000 2.592 123 Y HA 0.740 5.294 4.550 0.006 0.000 0.334 123 Y C -1.598 174.352 175.900 0.083 0.000 1.136 123 Y CA -1.663 56.289 58.100 -0.246 0.000 1.042 123 Y CB 1.424 39.756 38.460 -0.213 0.000 1.325 123 Y HN 0.452 nan 8.280 nan 0.000 0.457 124 I N 4.430 125.076 120.570 0.126 0.000 2.355 124 I HA 0.412 4.586 4.170 0.007 0.000 0.288 124 I C -2.433 173.730 176.117 0.076 0.000 0.999 124 I CA -2.318 59.000 61.300 0.029 0.000 1.163 124 I CB 1.857 39.946 38.000 0.148 0.000 1.316 124 I HN 0.419 nan 8.210 nan 0.000 0.454 125 P HA 0.060 nan 4.420 nan 0.000 0.272 125 P C -0.662 176.700 177.300 0.104 0.000 1.254 125 P CA -0.075 63.105 63.100 0.134 0.000 0.795 125 P CB 0.611 32.358 31.700 0.079 0.000 1.022 126 D N -0.565 119.901 120.400 0.110 0.000 2.968 126 D HA 0.257 4.901 4.640 0.007 0.000 0.301 126 D C 0.838 177.179 176.300 0.068 0.000 1.226 126 D CA 0.114 54.158 54.000 0.075 0.000 0.746 126 D CB -0.715 40.126 40.800 0.068 0.000 1.278 126 D HN 0.575 nan 8.370 nan 0.000 0.544 127 G N 1.803 110.644 108.800 0.068 0.000 2.205 127 G HA2 -0.266 3.698 3.960 0.007 0.000 0.261 127 G HA3 -0.266 3.698 3.960 0.007 0.000 0.261 127 G C 0.317 175.265 174.900 0.079 0.000 0.980 127 G CA 0.302 45.440 45.100 0.063 0.000 0.632 127 G HN 0.417 nan 8.290 nan 0.000 0.533 128 K N 0.374 120.837 120.400 0.105 0.000 2.443 128 K HA 0.674 4.998 4.320 0.007 0.000 0.252 128 K C -0.050 176.675 176.600 0.208 0.000 0.933 128 K CA -0.745 55.613 56.287 0.118 0.000 0.792 128 K CB 2.168 34.706 32.500 0.064 0.000 1.185 128 K HN 0.495 nan 8.250 nan 0.000 0.425 129 I N -0.098 120.613 120.570 0.234 0.000 2.740 129 I HA 0.559 4.733 4.170 0.007 0.000 0.303 129 I C -1.229 175.056 176.117 0.279 0.000 1.044 129 I CA -1.377 60.138 61.300 0.359 0.000 1.064 129 I CB 1.511 39.717 38.000 0.343 0.000 1.249 129 I HN 0.356 nan 8.210 nan 0.000 0.433 130 L N 3.173 124.554 121.223 0.264 0.000 2.334 130 L HA 0.757 5.101 4.340 0.007 0.000 0.272 130 L C 0.552 177.558 176.870 0.226 0.000 1.020 130 L CA 0.083 54.962 54.840 0.066 0.000 0.812 130 L CB 1.679 43.497 42.059 -0.403 0.000 1.264 130 L HN 0.844 nan 8.230 nan 0.000 0.439 131 G N 4.133 113.061 108.800 0.214 0.000 2.313 131 G HA2 0.198 4.162 3.960 0.007 0.000 0.250 131 G HA3 0.198 4.162 3.960 0.007 0.000 0.250 131 G C 0.948 175.967 174.900 0.199 0.000 1.281 131 G CA -0.286 44.975 45.100 0.269 0.000 0.917 131 G HN 0.851 nan 8.290 nan 0.000 0.501 132 L N 2.620 123.999 121.223 0.259 0.000 2.051 132 L HA -0.245 4.099 4.340 0.007 0.000 0.214 132 L C 3.153 180.193 176.870 0.283 0.000 1.076 132 L CA 2.003 57.044 54.840 0.336 0.000 0.758 132 L CB -0.584 41.603 42.059 0.212 0.000 0.890 132 L HN 0.724 nan 8.230 nan 0.000 0.433 133 S N -0.902 114.897 115.700 0.164 0.000 2.447 133 S HA -0.108 4.366 4.470 0.007 0.000 0.233 133 S C 1.866 176.516 174.600 0.084 0.000 1.006 133 S CA 0.532 58.803 58.200 0.119 0.000 0.957 133 S CB -0.163 63.087 63.200 0.082 0.000 0.773 133 S HN 0.303 nan 8.310 nan 0.000 0.507 134 K N 0.693 121.109 120.400 0.026 0.000 2.288 134 K HA 0.147 4.471 4.320 0.007 0.000 0.201 134 K C 1.359 177.887 176.600 -0.119 0.000 1.048 134 K CA 0.583 56.818 56.287 -0.088 0.000 0.956 134 K CB -0.698 31.688 32.500 -0.190 0.000 0.746 134 K HN 0.491 nan 8.250 nan 0.000 0.461 135 F N 1.339 121.296 119.950 0.012 0.000 2.186 135 F HA -0.132 4.400 4.527 0.008 0.000 0.299 135 F C 2.383 178.195 175.800 0.019 0.000 1.090 135 F CA 1.137 59.138 58.000 0.003 0.000 1.307 135 F CB -0.566 38.442 39.000 0.013 0.000 1.019 135 F HN 0.003 nan 8.300 nan 0.000 0.489 136 A N 0.015 122.957 122.820 0.203 0.000 1.897 136 A HA -0.132 4.192 4.320 0.007 0.000 0.215 136 A C 2.292 179.923 177.584 0.079 0.000 1.181 136 A CA 1.173 53.290 52.037 0.134 0.000 0.620 136 A CB -0.538 18.532 19.000 0.116 0.000 0.821 136 A HN 0.278 nan 8.150 nan 0.000 0.443 137 R N -0.453 120.072 120.500 0.042 0.000 2.096 137 R HA -0.026 4.318 4.340 0.007 0.000 0.235 137 R C 1.908 178.194 176.300 -0.023 0.000 1.127 137 R CA 1.543 57.639 56.100 -0.007 0.000 0.968 137 R CB -0.442 29.840 30.300 -0.030 0.000 0.861 137 R HN 0.561 nan 8.270 nan 0.000 0.440 138 I N 0.035 120.608 120.570 0.004 0.000 2.252 138 I HA -0.233 3.941 4.170 0.007 0.000 0.245 138 I C 2.230 178.423 176.117 0.127 0.000 1.102 138 I CA 0.967 62.297 61.300 0.049 0.000 1.385 138 I CB -0.236 37.801 38.000 0.062 0.000 1.064 138 I HN -0.027 nan 8.210 nan 0.000 0.414 139 V N 1.076 121.061 119.914 0.118 0.000 2.287 139 V HA -0.334 3.790 4.120 0.007 0.000 0.248 139 V C 2.081 178.216 176.094 0.069 0.000 1.053 139 V CA 2.178 64.543 62.300 0.108 0.000 1.027 139 V CB -0.664 31.218 31.823 0.098 0.000 0.646 139 V HN 0.410 nan 8.190 nan 0.000 0.447 140 D N -0.839 119.577 120.400 0.027 0.000 2.144 140 D HA -0.200 4.444 4.640 0.007 0.000 0.199 140 D C 2.023 178.236 176.300 -0.146 0.000 0.984 140 D CA 1.342 55.319 54.000 -0.039 0.000 0.834 140 D CB -0.315 40.456 40.800 -0.049 0.000 0.955 140 D HN 0.392 nan 8.370 nan 0.000 0.465 141 M N -0.722 118.761 119.600 -0.194 0.000 2.108 141 M HA -0.206 4.278 4.480 0.007 0.000 0.261 141 M C 1.267 177.234 176.300 -0.556 0.000 1.066 141 M CA 1.559 56.612 55.300 -0.412 0.000 1.107 141 M CB -0.032 32.250 32.600 -0.531 0.000 1.356 141 M HN -0.068 nan 8.290 nan 0.000 0.406 142 F N -0.700 119.175 119.950 -0.125 0.000 2.619 142 F HA 0.228 4.758 4.527 0.006 0.000 0.293 142 F C 2.366 178.074 175.800 -0.154 0.000 1.119 142 F CA 0.661 58.581 58.000 -0.133 0.000 1.445 142 F CB -0.659 38.284 39.000 -0.095 0.000 1.119 142 F HN 0.165 nan 8.300 nan 0.000 0.573 143 A N 0.295 123.110 122.820 -0.009 0.000 1.930 143 A HA -0.029 4.295 4.320 0.007 0.000 0.215 143 A C 1.618 179.119 177.584 -0.138 0.000 1.176 143 A CA 0.450 52.462 52.037 -0.042 0.000 0.632 143 A CB -0.445 18.585 19.000 0.051 0.000 0.819 143 A HN 0.204 nan 8.150 nan 0.000 0.445 144 R N 0.559 120.929 120.500 -0.217 0.000 4.576 144 R HA 0.307 4.651 4.340 0.007 0.000 0.185 144 R C -0.420 175.624 176.300 -0.427 0.000 1.837 144 R CA 0.188 56.099 56.100 -0.315 0.000 1.520 144 R CB -0.203 29.864 30.300 -0.389 0.000 1.403 144 R HN 0.431 nan 8.270 nan 0.000 0.831 145 R N -0.286 119.978 120.500 -0.394 0.000 2.844 145 R HA 0.406 4.750 4.340 0.007 0.000 0.264 145 R C -0.924 175.278 176.300 -0.162 0.000 1.077 145 R CA -1.045 54.703 56.100 -0.586 0.000 0.953 145 R CB 1.094 30.945 30.300 -0.748 0.000 1.272 145 R HN 0.052 nan 8.270 nan 0.000 0.447 146 L N 2.121 123.380 121.223 0.060 0.000 2.326 146 L HA 0.392 4.736 4.340 0.007 0.000 0.278 146 L C 0.008 176.977 176.870 0.165 0.000 1.092 146 L CA -0.228 54.722 54.840 0.183 0.000 0.810 146 L CB 0.839 43.065 42.059 0.278 0.000 1.153 146 L HN 0.414 nan 8.230 nan 0.000 0.439 147 Q N 2.076 121.996 119.800 0.199 0.000 2.831 147 Q HA 0.666 5.010 4.340 0.007 0.000 0.322 147 Q C -1.280 174.815 176.000 0.159 0.000 0.923 147 Q CA -0.602 55.329 55.803 0.212 0.000 0.767 147 Q CB 3.092 32.011 28.738 0.301 0.000 1.469 147 Q HN 0.443 nan 8.270 nan 0.000 0.496 148 V N -1.786 118.181 119.914 0.088 0.000 2.760 148 V HA 0.359 4.483 4.120 0.007 0.000 0.309 148 V C 0.733 176.823 176.094 -0.007 0.000 1.077 148 V CA -0.702 61.560 62.300 -0.062 0.000 0.910 148 V CB 1.815 33.608 31.823 -0.050 0.000 1.008 148 V HN 0.857 nan 8.190 nan 0.000 0.424 149 Q N 0.954 120.678 119.800 -0.127 0.000 2.181 149 Q HA -0.215 4.129 4.340 0.007 0.000 0.205 149 Q C 1.612 177.612 176.000 0.001 0.000 0.980 149 Q CA 2.579 58.376 55.803 -0.010 0.000 0.862 149 Q CB 0.223 28.961 28.738 0.000 0.000 0.905 149 Q HN 0.989 nan 8.270 nan 0.000 0.429 150 E N -0.111 120.081 120.200 -0.012 0.000 2.110 150 E HA -0.189 4.165 4.350 0.007 0.000 0.193 150 E C 1.808 178.400 176.600 -0.013 0.000 0.988 150 E CA 1.111 57.506 56.400 -0.009 0.000 0.804 150 E CB -0.127 29.571 29.700 -0.003 0.000 0.745 150 E HN 0.223 nan 8.360 nan 0.000 0.458 151 R N 0.249 120.747 120.500 -0.004 0.000 2.075 151 R HA -0.054 4.290 4.340 0.007 0.000 0.226 151 R C 2.176 178.448 176.300 -0.047 0.000 1.114 151 R CA 0.610 56.702 56.100 -0.014 0.000 0.972 151 R CB -0.232 30.079 30.300 0.018 0.000 0.869 151 R HN 0.201 nan 8.270 nan 0.000 0.437 152 L N 1.071 122.282 121.223 -0.020 0.000 2.043 152 L HA -0.140 4.204 4.340 0.007 0.000 0.212 152 L C 2.220 179.009 176.870 -0.135 0.000 1.075 152 L CA 2.272 57.077 54.840 -0.059 0.000 0.752 152 L CB -0.708 41.331 42.059 -0.033 0.000 0.891 152 L HN 0.254 nan 8.230 nan 0.000 0.432 153 A N -1.426 121.328 122.820 -0.110 0.000 1.898 153 A HA -0.113 4.211 4.320 0.007 0.000 0.216 153 A C 2.252 179.764 177.584 -0.121 0.000 1.181 153 A CA 1.822 53.796 52.037 -0.105 0.000 0.620 153 A CB -1.025 17.942 19.000 -0.055 0.000 0.819 153 A HN 0.307 nan 8.150 nan 0.000 0.442 154 V N 0.101 119.945 119.914 -0.116 0.000 2.295 154 V HA -0.312 3.812 4.120 0.007 0.000 0.246 154 V C 2.622 178.583 176.094 -0.221 0.000 1.049 154 V CA 2.246 64.469 62.300 -0.128 0.000 1.024 154 V CB -0.925 30.844 31.823 -0.090 0.000 0.648 154 V HN 0.640 nan 8.190 nan 0.000 0.447 155 Q N -0.655 118.948 119.800 -0.328 0.000 2.167 155 Q HA -0.104 4.240 4.340 0.007 0.000 0.202 155 Q C 2.253 177.772 176.000 -0.802 0.000 0.970 155 Q CA 1.497 56.910 55.803 -0.649 0.000 0.855 155 Q CB -0.174 28.030 28.738 -0.889 0.000 0.911 155 Q HN 0.595 nan 8.270 nan 0.000 0.438 156 I N 0.546 120.816 120.570 -0.500 0.000 2.202 156 I HA -0.243 3.931 4.170 0.007 0.000 0.242 156 I C 2.432 178.438 176.117 -0.184 0.000 1.091 156 I CA 0.897 62.032 61.300 -0.275 0.000 1.368 156 I CB -0.385 37.546 38.000 -0.115 0.000 1.058 156 I HN 0.139 nan 8.210 nan 0.000 0.410 157 A N 0.546 123.261 122.820 -0.174 0.000 1.902 157 A HA -0.223 4.101 4.320 0.007 0.000 0.217 157 A C 2.205 179.703 177.584 -0.143 0.000 1.181 157 A CA 1.678 53.630 52.037 -0.141 0.000 0.623 157 A CB -0.599 18.326 19.000 -0.125 0.000 0.818 157 A HN 0.430 nan 8.150 nan 0.000 0.443 158 E N -0.331 119.767 120.200 -0.170 0.000 2.110 158 E HA -0.100 4.254 4.350 0.007 0.000 0.193 158 E C 2.274 178.801 176.600 -0.121 0.000 0.988 158 E CA 0.853 57.169 56.400 -0.140 0.000 0.804 158 E CB -0.261 29.348 29.700 -0.151 0.000 0.745 158 E HN 0.631 nan 8.360 nan 0.000 0.458 159 A N 1.085 123.813 122.820 -0.154 0.000 1.898 159 A HA -0.150 4.174 4.320 0.007 0.000 0.216 159 A C 2.142 179.690 177.584 -0.059 0.000 1.181 159 A CA 0.980 52.988 52.037 -0.047 0.000 0.620 159 A CB -0.468 18.578 19.000 0.076 0.000 0.819 159 A HN 0.127 nan 8.150 nan 0.000 0.442 160 I N -0.854 119.665 120.570 -0.085 0.000 2.252 160 I HA -0.242 3.932 4.170 0.007 0.000 0.245 160 I C 2.692 178.737 176.117 -0.121 0.000 1.102 160 I CA 1.631 62.862 61.300 -0.115 0.000 1.385 160 I CB -0.214 37.745 38.000 -0.068 0.000 1.064 160 I HN 0.376 nan 8.210 nan 0.000 0.414 161 Q N 1.194 120.936 119.800 -0.097 0.000 2.167 161 Q HA -0.243 4.101 4.340 0.007 0.000 0.202 161 Q C 1.945 177.910 176.000 -0.058 0.000 0.970 161 Q CA 1.712 57.471 55.803 -0.073 0.000 0.855 161 Q CB -0.121 28.579 28.738 -0.064 0.000 0.911 161 Q HN 0.506 nan 8.270 nan 0.000 0.438 162 E N -1.305 118.859 120.200 -0.059 0.000 2.046 162 E HA -0.114 4.240 4.350 0.007 0.000 0.190 162 E C 1.809 178.376 176.600 -0.055 0.000 0.982 162 E CA 1.170 57.543 56.400 -0.044 0.000 0.800 162 E CB 0.101 29.783 29.700 -0.030 0.000 0.756 162 E HN 0.259 nan 8.360 nan 0.000 0.449 163 V N 1.461 121.328 119.914 -0.078 0.000 2.255 163 V HA -0.181 3.943 4.120 0.007 0.000 0.247 163 V C 1.548 177.583 176.094 -0.100 0.000 1.051 163 V CA 1.290 63.529 62.300 -0.102 0.000 1.018 163 V CB -0.325 31.405 31.823 -0.155 0.000 0.641 163 V HN 0.178 nan 8.190 nan 0.000 0.445 164 L N -0.611 120.549 121.223 -0.105 0.000 2.335 164 L HA 0.517 4.861 4.340 0.007 0.000 0.268 164 L C 0.172 177.025 176.870 -0.029 0.000 1.016 164 L CA -0.538 54.263 54.840 -0.065 0.000 0.805 164 L CB 0.789 42.799 42.059 -0.081 0.000 1.311 164 L HN -0.040 nan 8.230 nan 0.000 0.456 165 E N 1.266 121.472 120.200 0.010 0.000 3.588 165 E HA 0.300 4.654 4.350 0.007 0.000 0.213 165 E C -2.419 174.213 176.600 0.053 0.000 1.168 165 E CA -1.673 54.738 56.400 0.019 0.000 1.254 165 E CB 0.692 30.402 29.700 0.016 0.000 1.302 165 E HN 0.270 nan 8.360 nan 0.000 0.429 166 P HA 0.106 nan 4.420 nan 0.000 0.272 166 P C 0.743 178.104 177.300 0.101 0.000 1.240 166 P CA -0.060 63.122 63.100 0.137 0.000 0.791 166 P CB 0.950 32.761 31.700 0.184 0.000 0.978 167 Q N -0.076 119.796 119.800 0.121 0.000 2.230 167 Q HA 0.153 4.497 4.340 0.007 0.000 0.202 167 Q C 0.853 176.934 176.000 0.134 0.000 0.963 167 Q CA 0.876 56.742 55.803 0.105 0.000 0.866 167 Q CB -0.053 28.744 28.738 0.099 0.000 0.931 167 Q HN 0.671 nan 8.270 nan 0.000 0.452 168 G N -0.660 108.241 108.800 0.169 0.000 2.632 168 G HA2 0.474 4.438 3.960 0.007 0.000 0.292 168 G HA3 0.474 4.438 3.960 0.007 0.000 0.292 168 G C -1.755 173.068 174.900 -0.130 0.000 1.465 168 G CA -0.577 44.630 45.100 0.178 0.000 0.824 168 G HN -0.061 nan 8.290 nan 0.000 0.509 169 V N -0.471 119.176 119.914 -0.444 0.000 2.888 169 V HA 0.925 5.049 4.120 0.007 0.000 0.309 169 V C 0.350 175.833 176.094 -1.019 0.000 1.114 169 V CA -0.193 61.647 62.300 -0.767 0.000 0.940 169 V CB 2.064 33.685 31.823 -0.336 0.000 1.021 169 V HN 1.447 nan 8.190 nan 0.000 0.426 170 G N 1.729 109.763 108.800 -1.277 0.000 2.643 170 G HA2 0.688 4.652 3.960 0.007 0.000 0.305 170 G HA3 0.688 4.652 3.960 0.007 0.000 0.305 170 G C -1.677 173.038 174.900 -0.309 0.000 1.387 170 G CA -0.599 44.070 45.100 -0.717 0.000 0.982 170 G HN 0.608 nan 8.290 nan 0.000 0.501 171 V N 1.985 121.934 119.914 0.058 0.000 2.623 171 V HA 0.550 4.674 4.120 0.007 0.000 0.304 171 V C -0.572 175.651 176.094 0.215 0.000 1.054 171 V CA -0.703 61.677 62.300 0.132 0.000 0.882 171 V CB 1.901 33.722 31.823 -0.003 0.000 1.002 171 V HN 0.614 nan 8.190 nan 0.000 0.424 172 V N 5.419 125.487 119.914 0.258 0.000 2.444 172 V HA 0.555 4.679 4.120 0.007 0.000 0.294 172 V C -0.381 175.769 176.094 0.092 0.000 1.022 172 V CA -0.593 61.819 62.300 0.186 0.000 0.850 172 V CB 2.078 34.024 31.823 0.206 0.000 0.992 172 V HN 0.611 nan 8.190 nan 0.000 0.426 173 V N 4.163 124.098 119.914 0.035 0.000 2.459 173 V HA 0.567 4.691 4.120 0.007 0.000 0.295 173 V C -0.251 175.892 176.094 0.082 0.000 1.029 173 V CA -0.557 61.728 62.300 -0.026 0.000 0.874 173 V CB 1.812 33.551 31.823 -0.139 0.000 0.985 173 V HN 0.970 nan 8.190 nan 0.000 0.438 174 E N 2.571 122.862 120.200 0.151 0.000 2.244 174 E HA 0.691 5.045 4.350 0.007 0.000 0.260 174 E C -0.383 176.370 176.600 0.254 0.000 0.884 174 E CA -0.324 56.184 56.400 0.181 0.000 0.777 174 E CB 1.795 31.593 29.700 0.162 0.000 1.197 174 E HN 0.903 nan 8.360 nan 0.000 0.416 175 G N 1.577 110.528 108.800 0.252 0.000 2.690 175 G HA2 0.539 4.503 3.960 0.007 0.000 0.291 175 G HA3 0.539 4.503 3.960 0.007 0.000 0.291 175 G C -0.896 174.061 174.900 0.095 0.000 1.403 175 G CA -0.495 44.708 45.100 0.171 0.000 0.864 175 G HN 0.526 nan 8.290 nan 0.000 0.480 176 V N -1.642 118.145 119.914 -0.211 0.000 2.630 176 V HA 0.677 4.801 4.120 0.007 0.000 0.305 176 V C -0.580 175.429 176.094 -0.140 0.000 1.046 176 V CA -0.942 61.261 62.300 -0.161 0.000 0.934 176 V CB 1.384 32.987 31.823 -0.366 0.000 1.003 176 V HN 0.772 nan 8.190 nan 0.000 0.451 177 H N 4.514 123.516 119.070 -0.114 0.000 2.587 177 H HA 0.424 4.983 4.556 0.005 0.000 0.325 177 H C 0.492 175.831 175.328 0.018 0.000 1.012 177 H CA -0.585 55.464 56.048 0.001 0.000 1.213 177 H CB 2.295 32.038 29.762 -0.030 0.000 1.431 177 H HN 0.636 nan 8.280 nan 0.000 0.492 178 L N 2.026 123.340 121.223 0.150 0.000 2.265 178 L HA -0.190 4.154 4.340 0.007 0.000 0.215 178 L C 2.561 179.487 176.870 0.093 0.000 1.117 178 L CA 0.843 55.765 54.840 0.135 0.000 0.782 178 L CB -0.287 41.881 42.059 0.181 0.000 0.914 178 L HN 0.710 nan 8.230 nan 0.000 0.441 179 C N -1.851 117.505 119.300 0.093 0.000 2.432 179 C HA -0.081 4.383 4.460 0.007 0.000 0.282 179 C C 2.441 177.381 174.990 -0.083 0.000 1.388 179 C CA 0.041 59.031 59.018 -0.048 0.000 1.777 179 C CB -0.756 26.913 27.740 -0.119 0.000 1.882 179 C HN 0.495 nan 8.230 nan 0.000 0.520 180 M N -0.247 119.354 119.600 0.001 0.000 2.466 180 M HA 0.180 4.664 4.480 0.007 0.000 0.265 180 M C 2.279 178.577 176.300 -0.004 0.000 1.122 180 M CA 1.153 56.446 55.300 -0.012 0.000 1.157 180 M CB -0.092 32.506 32.600 -0.004 0.000 1.352 180 M HN 0.354 nan 8.290 nan 0.000 0.464 181 M N -0.036 119.574 119.600 0.017 0.000 2.299 181 M HA 0.011 4.495 4.480 0.007 0.000 0.264 181 M C 1.972 178.282 176.300 0.017 0.000 1.095 181 M CA 1.177 56.484 55.300 0.012 0.000 1.165 181 M CB -0.131 32.484 32.600 0.024 0.000 1.349 181 M HN 0.272 nan 8.290 nan 0.000 0.446 182 M N -0.783 118.836 119.600 0.033 0.000 2.431 182 M HA 0.334 4.818 4.480 0.007 0.000 0.237 182 M C 0.377 176.695 176.300 0.029 0.000 1.130 182 M CA 0.218 55.540 55.300 0.036 0.000 1.002 182 M CB 0.534 33.169 32.600 0.057 0.000 1.524 182 M HN 0.049 nan 8.290 nan 0.000 0.482 183 R N -0.451 120.056 120.500 0.011 0.000 2.728 183 R HA 0.520 4.864 4.340 0.007 0.000 0.274 183 R C 0.249 176.540 176.300 -0.015 0.000 1.030 183 R CA 0.283 56.386 56.100 0.004 0.000 0.876 183 R CB 0.814 31.116 30.300 0.003 0.000 1.259 183 R HN 0.336 nan 8.270 nan 0.000 0.468 184 G N 0.692 109.488 108.800 -0.006 0.000 2.686 184 G HA2 -0.418 3.546 3.960 0.007 0.000 0.329 184 G HA3 -0.418 3.546 3.960 0.007 0.000 0.329 184 G C 0.931 175.830 174.900 -0.002 0.000 1.187 184 G CA 1.652 46.749 45.100 -0.005 0.000 0.965 184 G HN 1.098 nan 8.290 nan 0.000 0.549 185 V N -1.630 118.279 119.914 -0.008 0.000 2.667 185 V HA 0.227 4.351 4.120 0.007 0.000 0.252 185 V C 1.256 177.347 176.094 -0.005 0.000 1.065 185 V CA 2.413 64.711 62.300 -0.004 0.000 1.083 185 V CB -0.945 30.874 31.823 -0.007 0.000 0.692 185 V HN 1.100 nan 8.190 nan 0.000 0.468 186 E N -0.377 119.818 120.200 -0.008 0.000 2.476 186 E HA -0.183 4.171 4.350 0.007 0.000 0.251 186 E C -0.292 176.297 176.600 -0.019 0.000 1.130 186 E CA 0.409 56.804 56.400 -0.009 0.000 0.736 186 E CB -0.985 28.713 29.700 -0.003 0.000 1.298 186 E HN 0.642 nan 8.360 nan 0.000 0.400 187 K N 0.638 121.026 120.400 -0.020 0.000 2.237 187 K HA 0.129 4.454 4.320 0.007 0.000 0.270 187 K C 1.222 177.785 176.600 -0.061 0.000 1.015 187 K CA 0.039 56.309 56.287 -0.028 0.000 0.949 187 K CB 0.904 33.398 32.500 -0.011 0.000 0.976 187 K HN 0.149 nan 8.250 nan 0.000 0.472 188 Q N 0.777 120.496 119.800 -0.136 0.000 2.391 188 Q HA 0.044 4.388 4.340 0.007 0.000 0.243 188 Q C 1.119 176.959 176.000 -0.267 0.000 0.874 188 Q CA 0.849 56.511 55.803 -0.233 0.000 0.950 188 Q CB 0.275 28.797 28.738 -0.360 0.000 1.103 188 Q HN 0.636 nan 8.270 nan 0.000 0.544 189 H N -0.193 118.880 119.070 0.005 0.000 2.539 189 H HA 0.216 4.775 4.556 0.006 0.000 0.269 189 H C 0.445 175.772 175.328 -0.003 0.000 0.980 189 H CA 0.012 56.062 56.048 0.003 0.000 1.152 189 H CB 0.715 30.479 29.762 0.003 0.000 1.407 189 H HN -0.072 nan 8.280 nan 0.000 0.564 190 S N 1.077 116.818 115.700 0.067 0.000 2.565 190 S HA 0.353 4.827 4.470 0.007 0.000 0.276 190 S C 0.003 174.612 174.600 0.016 0.000 1.326 190 S CA -0.449 57.771 58.200 0.034 0.000 1.045 190 S CB 0.448 63.650 63.200 0.004 0.000 0.918 190 S HN 0.369 nan 8.310 nan 0.000 0.505 191 R N 1.545 122.052 120.500 0.012 0.000 2.651 191 R HA 0.441 4.785 4.340 0.007 0.000 0.278 191 R C -1.370 174.934 176.300 0.007 0.000 1.010 191 R CA -0.677 55.434 56.100 0.018 0.000 0.896 191 R CB 2.301 32.617 30.300 0.027 0.000 1.211 191 R HN 0.529 nan 8.270 nan 0.000 0.456 192 T N 1.583 116.150 114.554 0.021 0.000 2.829 192 T HA 0.433 4.787 4.350 0.007 0.000 0.280 192 T C -0.696 174.033 174.700 0.048 0.000 0.999 192 T CA -0.578 61.517 62.100 -0.009 0.000 0.983 192 T CB 1.872 70.663 68.868 -0.127 0.000 0.968 192 T HN 0.103 nan 8.240 nan 0.000 0.446 193 V N 3.817 123.749 119.914 0.029 0.000 2.459 193 V HA 0.768 4.892 4.120 0.007 0.000 0.295 193 V C 0.301 176.414 176.094 0.031 0.000 1.029 193 V CA -0.668 61.660 62.300 0.047 0.000 0.874 193 V CB 1.727 33.575 31.823 0.042 0.000 0.985 193 V HN 1.146 nan 8.190 nan 0.000 0.438 194 T N 0.987 115.565 114.554 0.040 0.000 2.896 194 T HA 0.900 5.254 4.350 0.007 0.000 0.297 194 T C -0.471 174.251 174.700 0.037 0.000 1.108 194 T CA -0.373 61.742 62.100 0.025 0.000 1.004 194 T CB 2.130 71.004 68.868 0.010 0.000 1.159 194 T HN 0.977 nan 8.240 nan 0.000 0.499 195 S N -0.069 115.654 115.700 0.038 0.000 2.672 195 S HA 0.911 5.385 4.470 0.007 0.000 0.271 195 S C -1.454 173.173 174.600 0.045 0.000 1.171 195 S CA -0.667 57.570 58.200 0.062 0.000 0.817 195 S CB 1.227 64.493 63.200 0.109 0.000 1.150 195 S HN 2.051 nan 8.310 nan 0.000 0.478 196 A N 1.002 123.855 122.820 0.056 0.000 2.488 196 A HA 0.719 5.043 4.320 0.007 0.000 0.295 196 A C -1.294 176.315 177.584 0.042 0.000 1.045 196 A CA -0.675 51.378 52.037 0.027 0.000 0.703 196 A CB 1.440 20.427 19.000 -0.023 0.000 1.271 196 A HN 0.709 nan 8.150 nan 0.000 0.400 197 M N 2.981 122.614 119.600 0.055 0.000 2.326 197 M HA 0.596 5.080 4.480 0.007 0.000 0.306 197 M C -1.120 175.210 176.300 0.049 0.000 1.054 197 M CA -0.153 55.198 55.300 0.085 0.000 0.922 197 M CB 0.965 33.668 32.600 0.172 0.000 1.632 197 M HN 0.625 nan 8.290 nan 0.000 0.436 198 L N 0.719 121.954 121.223 0.020 0.000 2.371 198 L HA 0.906 5.250 4.340 0.007 0.000 0.262 198 L C 0.921 177.828 176.870 0.062 0.000 1.006 198 L CA -0.595 54.254 54.840 0.016 0.000 0.818 198 L CB 2.135 44.173 42.059 -0.036 0.000 1.354 198 L HN 0.935 nan 8.230 nan 0.000 0.415 199 G N 0.870 109.709 108.800 0.064 0.000 2.556 199 G HA2 -0.311 3.654 3.960 0.007 0.000 0.283 199 G HA3 -0.311 3.654 3.960 0.007 0.000 0.283 199 G C 0.852 175.831 174.900 0.131 0.000 1.177 199 G CA 0.774 45.928 45.100 0.089 0.000 0.978 199 G HN 1.051 nan 8.290 nan 0.000 0.554 200 V N -2.210 117.809 119.914 0.174 0.000 2.759 200 V HA 0.156 4.280 4.120 0.007 0.000 0.256 200 V C 2.475 178.656 176.094 0.145 0.000 1.080 200 V CA 2.724 65.107 62.300 0.138 0.000 1.101 200 V CB -0.880 31.002 31.823 0.098 0.000 0.698 200 V HN 0.615 nan 8.190 nan 0.000 0.477 201 F N 0.689 120.641 119.950 0.003 0.000 2.451 201 F HA 0.061 4.591 4.527 0.005 0.000 0.299 201 F C 2.695 178.515 175.800 0.033 0.000 1.101 201 F CA 1.718 59.727 58.000 0.013 0.000 1.436 201 F CB -0.041 38.945 39.000 -0.022 0.000 1.074 201 F HN 0.122 nan 8.300 nan 0.000 0.553 202 R N 0.331 120.945 120.500 0.190 0.000 2.195 202 R HA 0.016 4.360 4.340 0.007 0.000 0.197 202 R C 1.613 177.955 176.300 0.069 0.000 0.990 202 R CA 0.728 56.897 56.100 0.114 0.000 1.048 202 R CB 0.066 30.421 30.300 0.092 0.000 0.997 202 R HN 0.209 nan 8.270 nan 0.000 0.502 203 E N 0.294 120.531 120.200 0.062 0.000 2.102 203 E HA -0.027 4.327 4.350 0.007 0.000 0.190 203 E C 0.104 176.714 176.600 0.016 0.000 0.971 203 E CA 0.265 56.686 56.400 0.035 0.000 0.821 203 E CB 0.065 29.786 29.700 0.035 0.000 0.777 203 E HN 0.083 nan 8.360 nan 0.000 0.460 204 N N 1.409 120.110 118.700 0.002 0.000 2.437 204 N HA -0.035 4.709 4.740 0.007 0.000 0.243 204 N C 0.514 175.999 175.510 -0.043 0.000 1.041 204 N CA 0.099 53.132 53.050 -0.028 0.000 0.940 204 N CB 1.404 39.859 38.487 -0.053 0.000 1.133 204 N HN -0.022 nan 8.380 nan 0.000 0.506 205 Q N 3.978 123.762 119.800 -0.025 0.000 2.096 205 Q HA -0.123 4.221 4.340 0.007 0.000 0.204 205 Q C 1.016 176.992 176.000 -0.041 0.000 0.982 205 Q CA 1.793 57.583 55.803 -0.022 0.000 0.850 205 Q CB 0.196 28.927 28.738 -0.013 0.000 0.901 205 Q HN 0.414 nan 8.270 nan 0.000 0.422 206 K N -0.620 119.748 120.400 -0.052 0.000 2.097 206 K HA -0.056 4.268 4.320 0.007 0.000 0.206 206 K C 2.166 178.709 176.600 -0.095 0.000 1.049 206 K CA 1.664 57.914 56.287 -0.062 0.000 0.933 206 K CB -0.698 31.769 32.500 -0.055 0.000 0.717 206 K HN 0.300 nan 8.250 nan 0.000 0.442 207 T N 1.156 115.623 114.554 -0.144 0.000 2.746 207 T HA -0.147 4.207 4.350 0.007 0.000 0.267 207 T C 2.013 176.525 174.700 -0.312 0.000 1.039 207 T CA 1.468 63.403 62.100 -0.274 0.000 1.142 207 T CB -0.091 68.549 68.868 -0.380 0.000 0.866 207 T HN 0.300 nan 8.240 nan 0.000 0.444 208 R N 1.074 121.460 120.500 -0.190 0.000 2.073 208 R HA -0.091 4.253 4.340 0.007 0.000 0.234 208 R C 2.305 178.636 176.300 0.052 0.000 1.134 208 R CA 1.611 57.704 56.100 -0.012 0.000 0.952 208 R CB -0.108 30.230 30.300 0.063 0.000 0.850 208 R HN 0.469 nan 8.270 nan 0.000 0.433 209 E N 0.014 120.208 120.200 -0.010 0.000 2.110 209 E HA -0.249 4.105 4.350 0.007 0.000 0.193 209 E C 1.898 178.472 176.600 -0.043 0.000 0.988 209 E CA 1.455 57.839 56.400 -0.026 0.000 0.804 209 E CB -0.046 29.630 29.700 -0.040 0.000 0.745 209 E HN 0.487 nan 8.360 nan 0.000 0.458 210 E N 0.367 120.539 120.200 -0.047 0.000 2.110 210 E HA -0.195 4.159 4.350 0.007 0.000 0.193 210 E C 1.819 178.446 176.600 0.045 0.000 0.988 210 E CA 0.780 57.139 56.400 -0.067 0.000 0.804 210 E CB -0.124 29.542 29.700 -0.057 0.000 0.745 210 E HN 0.292 nan 8.360 nan 0.000 0.458 211 F N 0.935 120.876 119.950 -0.015 0.000 2.084 211 F HA -0.170 4.363 4.527 0.010 0.000 0.296 211 F C 1.914 177.780 175.800 0.110 0.000 1.111 211 F CA 1.113 59.195 58.000 0.137 0.000 1.224 211 F CB -0.030 39.101 39.000 0.219 0.000 0.991 211 F HN -0.016 nan 8.300 nan 0.000 0.471 212 L N -0.176 120.930 121.223 -0.195 0.000 2.079 212 L HA -0.237 4.107 4.340 0.007 0.000 0.210 212 L C 2.502 179.239 176.870 -0.222 0.000 1.081 212 L CA 1.340 55.990 54.840 -0.317 0.000 0.752 212 L CB -0.890 41.080 42.059 -0.148 0.000 0.896 212 L HN 0.161 nan 8.230 nan 0.000 0.433 213 S N -1.669 113.936 115.700 -0.158 0.000 2.402 213 S HA -0.153 4.321 4.470 0.007 0.000 0.229 213 S C 1.871 176.376 174.600 -0.158 0.000 1.021 213 S CA 0.685 58.786 58.200 -0.164 0.000 0.974 213 S CB -0.349 62.736 63.200 -0.191 0.000 0.800 213 S HN 0.439 nan 8.310 nan 0.000 0.484 214 H N 1.144 120.155 119.070 -0.099 0.000 2.456 214 H HA 0.091 4.650 4.556 0.005 0.000 0.296 214 H C 1.747 176.990 175.328 -0.141 0.000 1.079 214 H CA 0.848 56.850 56.048 -0.076 0.000 1.322 214 H CB -0.199 29.564 29.762 0.002 0.000 1.388 214 H HN 0.354 nan 8.280 nan 0.000 0.538 215 L N -0.092 121.051 121.223 -0.133 0.000 2.492 215 L HA 0.031 4.375 4.340 0.007 0.000 0.223 215 L C 1.378 178.132 176.870 -0.193 0.000 1.132 215 L CA 0.289 54.969 54.840 -0.268 0.000 0.850 215 L CB 0.083 41.868 42.059 -0.456 0.000 0.966 215 L HN 0.014 nan 8.230 nan 0.000 0.454 216 R N 0.000 120.423 120.500 -0.129 0.000 2.786 216 R HA 0.000 4.344 4.340 0.007 0.000 0.208 216 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 216 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535