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 1py6_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.677 174.700 -0.038 0.000 1.109 5 T CA 0.000 62.067 62.100 -0.054 0.000 1.349 5 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 6 G N 3.768 112.522 108.800 -0.077 0.000 2.338 6 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.296 6 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.296 6 G C -0.147 174.845 174.900 0.153 0.000 1.040 6 G CA 0.479 45.551 45.100 -0.048 0.000 1.004 6 G HN 0.617 nan 8.290 nan 0.000 0.509 7 R N -0.303 120.310 120.500 0.188 0.000 2.679 7 R HA 0.208 4.547 4.340 -0.002 0.000 0.268 7 R C -1.115 175.371 176.300 0.310 0.000 1.044 7 R CA -0.997 55.232 56.100 0.216 0.000 1.105 7 R CB 0.510 30.928 30.300 0.198 0.000 0.989 7 R HN 0.080 nan 8.270 nan 0.000 0.447 8 P HA -0.219 nan 4.420 nan 0.000 0.220 8 P C 0.688 178.010 177.300 0.035 0.000 1.144 8 P CA 1.214 64.375 63.100 0.102 0.000 0.800 8 P CB 0.146 31.902 31.700 0.093 0.000 0.772 9 E N -0.474 119.815 120.200 0.148 0.000 2.478 9 E HA -0.110 4.238 4.350 -0.002 0.000 0.194 9 E C 1.715 178.371 176.600 0.094 0.000 1.045 9 E CA 0.160 56.671 56.400 0.185 0.000 0.868 9 E CB -1.231 28.635 29.700 0.278 0.000 0.885 9 E HN 0.520 nan 8.360 nan 0.000 0.505 10 W N 1.141 122.448 121.300 0.013 0.000 2.342 10 W HA -0.176 4.484 4.660 -0.001 0.000 0.297 10 W C 1.448 177.911 176.519 -0.094 0.000 1.213 10 W CA 0.414 57.745 57.345 -0.024 0.000 1.251 10 W CB -0.781 28.662 29.460 -0.029 0.000 1.136 10 W HN 0.021 nan 8.180 nan 0.000 0.526 11 I N 0.810 120.642 120.570 -1.229 0.000 2.361 11 I HA -0.168 4.001 4.170 -0.002 0.000 0.251 11 I C 2.094 177.765 176.117 -0.743 0.000 1.133 11 I CA 1.402 61.858 61.300 -1.408 0.000 1.413 11 I CB -0.744 36.205 38.000 -1.751 0.000 1.073 11 I HN 0.025 nan 8.210 nan 0.000 0.424 12 W N -1.164 120.023 121.300 -0.188 0.000 2.518 12 W HA -0.076 4.583 4.660 -0.002 0.000 0.273 12 W C 2.117 178.670 176.519 0.057 0.000 1.247 12 W CA -0.338 56.975 57.345 -0.052 0.000 1.288 12 W CB -0.269 29.181 29.460 -0.017 0.000 1.107 12 W HN 0.074 nan 8.180 nan 0.000 0.586 13 L N 0.514 121.891 121.223 0.256 0.000 2.109 13 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 13 L C 2.501 179.519 176.870 0.248 0.000 1.086 13 L CA 1.978 57.000 54.840 0.303 0.000 0.760 13 L CB -1.524 40.643 42.059 0.180 0.000 0.910 13 L HN -0.008 nan 8.230 nan 0.000 0.437 14 A N -1.182 121.750 122.820 0.187 0.000 1.930 14 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 14 A C 2.336 179.975 177.584 0.093 0.000 1.175 14 A CA 1.395 53.533 52.037 0.170 0.000 0.627 14 A CB -0.675 18.480 19.000 0.257 0.000 0.815 14 A HN 0.362 nan 8.150 nan 0.000 0.443 15 L N -0.753 120.505 121.223 0.059 0.000 2.093 15 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 15 L C 2.583 179.454 176.870 0.003 0.000 1.085 15 L CA 1.308 56.180 54.840 0.054 0.000 0.755 15 L CB -0.611 41.523 42.059 0.126 0.000 0.904 15 L HN 0.485 nan 8.230 nan 0.000 0.435 16 G N -1.243 107.517 108.800 -0.067 0.000 2.402 16 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 16 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 16 G C 1.452 176.107 174.900 -0.408 0.000 1.162 16 G CA 1.129 45.937 45.100 -0.487 0.000 0.777 16 G HN 0.318 nan 8.290 nan 0.000 0.539 17 T N 1.827 116.308 114.554 -0.122 0.000 2.708 17 T HA -0.025 4.323 4.350 -0.002 0.000 0.266 17 T C 2.833 177.652 174.700 0.198 0.000 1.037 17 T CA 1.651 63.779 62.100 0.046 0.000 1.146 17 T CB -0.472 68.409 68.868 0.022 0.000 0.865 17 T HN 0.370 nan 8.240 nan 0.000 0.435 18 A N 1.353 124.245 122.820 0.119 0.000 1.883 18 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 18 A C 2.333 179.955 177.584 0.064 0.000 1.186 18 A CA 1.420 53.524 52.037 0.111 0.000 0.624 18 A CB -0.946 18.095 19.000 0.068 0.000 0.822 18 A HN 0.488 nan 8.150 nan 0.000 0.444 19 L N -1.179 120.054 121.223 0.017 0.000 2.141 19 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 19 L C 2.748 179.611 176.870 -0.012 0.000 1.094 19 L CA 0.813 55.646 54.840 -0.012 0.000 0.763 19 L CB -0.465 41.580 42.059 -0.024 0.000 0.908 19 L HN 0.332 nan 8.230 nan 0.000 0.437 20 M N -0.405 119.210 119.600 0.025 0.000 2.156 20 M HA -0.038 4.441 4.480 -0.002 0.000 0.264 20 M C 2.385 178.709 176.300 0.041 0.000 1.067 20 M CA 1.662 57.008 55.300 0.076 0.000 1.131 20 M CB -1.683 31.017 32.600 0.166 0.000 1.368 20 M HN 0.268 nan 8.290 nan 0.000 0.416 21 G N 0.457 109.292 108.800 0.058 0.000 2.414 21 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.215 21 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.215 21 G C 1.687 176.456 174.900 -0.220 0.000 1.188 21 G CA 0.417 45.320 45.100 -0.328 0.000 0.783 21 G HN 0.384 nan 8.290 nan 0.000 0.537 22 L N 0.876 122.029 121.223 -0.118 0.000 2.042 22 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 22 L C 3.175 179.953 176.870 -0.155 0.000 1.076 22 L CA 1.181 55.956 54.840 -0.109 0.000 0.749 22 L CB -0.772 41.240 42.059 -0.078 0.000 0.893 22 L HN 0.343 nan 8.230 nan 0.000 0.432 23 G N -0.928 107.744 108.800 -0.213 0.000 2.422 23 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 23 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 23 G C 1.567 176.096 174.900 -0.619 0.000 1.146 23 G CA 1.216 46.038 45.100 -0.463 0.000 0.769 23 G HN 0.290 nan 8.290 nan 0.000 0.547 24 T N 1.544 115.932 114.554 -0.275 0.000 2.674 24 T HA -0.063 4.286 4.350 -0.002 0.000 0.265 24 T C 2.426 177.086 174.700 -0.066 0.000 1.039 24 T CA 1.052 63.084 62.100 -0.114 0.000 1.150 24 T CB -0.292 68.512 68.868 -0.107 0.000 0.864 24 T HN 0.144 nan 8.240 nan 0.000 0.427 25 L N -0.330 120.837 121.223 -0.095 0.000 2.042 25 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 25 L C 2.467 179.367 176.870 0.050 0.000 1.076 25 L CA 1.697 56.519 54.840 -0.030 0.000 0.749 25 L CB -0.651 41.380 42.059 -0.047 0.000 0.893 25 L HN 0.277 nan 8.230 nan 0.000 0.432 26 Y N 0.233 120.475 120.300 -0.097 0.000 2.181 26 Y HA -0.262 4.287 4.550 -0.002 0.000 0.288 26 Y C 2.329 178.338 175.900 0.183 0.000 1.146 26 Y CA 1.241 59.333 58.100 -0.014 0.000 1.164 26 Y CB -0.306 38.102 38.460 -0.087 0.000 0.982 26 Y HN -0.022 nan 8.280 nan 0.000 0.515 27 F N -0.456 119.496 119.950 0.004 0.000 2.146 27 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 27 F C 2.529 178.333 175.800 0.006 0.000 1.096 27 F CA 0.754 58.761 58.000 0.011 0.000 1.275 27 F CB -1.360 37.720 39.000 0.133 0.000 1.008 27 F HN 0.126 nan 8.300 nan 0.000 0.480 28 L N -0.291 121.046 121.223 0.190 0.000 1.989 28 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 28 L C 2.353 179.214 176.870 -0.016 0.000 1.071 28 L CA 1.441 56.328 54.840 0.078 0.000 0.749 28 L CB -0.478 41.609 42.059 0.046 0.000 0.890 28 L HN -0.043 nan 8.230 nan 0.000 0.431 29 V N 0.232 120.132 119.914 -0.024 0.000 2.287 29 V HA -0.345 3.774 4.120 -0.002 0.000 0.248 29 V C 2.565 178.576 176.094 -0.138 0.000 1.053 29 V CA 2.279 64.546 62.300 -0.055 0.000 1.027 29 V CB -0.638 31.184 31.823 -0.003 0.000 0.646 29 V HN 0.475 nan 8.190 nan 0.000 0.447 30 K N 0.047 120.317 120.400 -0.216 0.000 2.097 30 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 30 K C 2.154 178.350 176.600 -0.673 0.000 1.050 30 K CA 1.403 57.493 56.287 -0.328 0.000 0.938 30 K CB -0.503 31.820 32.500 -0.294 0.000 0.718 30 K HN 0.499 nan 8.250 nan 0.000 0.442 31 G N 0.682 109.059 108.800 -0.705 0.000 2.408 31 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 31 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 31 G C 1.300 175.928 174.900 -0.453 0.000 1.150 31 G CA 0.532 45.071 45.100 -0.935 0.000 0.776 31 G HN 0.233 nan 8.290 nan 0.000 0.542 32 M N 1.173 120.624 119.600 -0.247 0.000 2.618 32 M HA 0.165 4.644 4.480 -0.002 0.000 0.240 32 M C 2.350 178.571 176.300 -0.132 0.000 1.123 32 M CA 0.510 55.724 55.300 -0.144 0.000 1.060 32 M CB 0.552 33.103 32.600 -0.081 0.000 1.535 32 M HN 0.275 nan 8.290 nan 0.000 0.507 33 G N -0.319 108.373 108.800 -0.179 0.000 2.656 33 G HA2 0.126 4.085 3.960 -0.002 0.000 0.211 33 G HA3 0.126 4.085 3.960 -0.002 0.000 0.211 33 G C 0.514 175.352 174.900 -0.103 0.000 1.137 33 G CA -0.146 44.884 45.100 -0.117 0.000 0.802 33 G HN 0.184 nan 8.290 nan 0.000 0.527 34 V N 1.893 121.703 119.914 -0.174 0.000 2.715 34 V HA 0.234 4.353 4.120 -0.002 0.000 0.299 34 V C 1.539 177.605 176.094 -0.047 0.000 1.054 34 V CA 0.817 63.059 62.300 -0.096 0.000 1.077 34 V CB 1.613 33.334 31.823 -0.170 0.000 0.972 34 V HN 0.415 nan 8.190 nan 0.000 0.484 35 S N 1.417 117.127 115.700 0.017 0.000 2.497 35 S HA 0.050 4.519 4.470 -0.002 0.000 0.221 35 S C 0.573 175.194 174.600 0.036 0.000 1.037 35 S CA -0.080 58.134 58.200 0.022 0.000 0.920 35 S CB -0.132 63.090 63.200 0.037 0.000 0.800 35 S HN 0.792 nan 8.310 nan 0.000 0.505 36 D N 3.669 124.108 120.400 0.064 0.000 2.487 36 D HA 0.203 4.842 4.640 -0.002 0.000 0.243 36 D C -1.608 174.699 176.300 0.011 0.000 1.154 36 D CA -1.411 52.627 54.000 0.062 0.000 0.876 36 D CB 1.077 41.929 40.800 0.086 0.000 1.161 36 D HN 0.019 nan 8.370 nan 0.000 0.478 37 P HA -0.120 nan 4.420 nan 0.000 0.214 37 P C 0.854 178.153 177.300 -0.003 0.000 1.163 37 P CA 0.861 63.965 63.100 0.007 0.000 0.883 37 P CB 0.198 31.904 31.700 0.010 0.000 0.788 38 D N -0.802 119.604 120.400 0.009 0.000 2.104 38 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 38 D C 1.927 178.276 176.300 0.082 0.000 0.994 38 D CA 1.625 55.640 54.000 0.024 0.000 0.830 38 D CB -0.248 40.607 40.800 0.091 0.000 0.959 38 D HN 0.014 nan 8.370 nan 0.000 0.452 39 A N 1.409 124.219 122.820 -0.017 0.000 1.908 39 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 39 A C 2.112 179.800 177.584 0.173 0.000 1.181 39 A CA 1.244 53.243 52.037 -0.063 0.000 0.627 39 A CB -0.250 18.448 19.000 -0.502 0.000 0.818 39 A HN 0.027 nan 8.150 nan 0.000 0.445 40 K N -0.006 120.449 120.400 0.091 0.000 2.063 40 K HA -0.173 4.145 4.320 -0.002 0.000 0.208 40 K C 2.061 178.718 176.600 0.095 0.000 1.048 40 K CA 1.744 58.090 56.287 0.099 0.000 0.928 40 K CB -0.373 32.139 32.500 0.021 0.000 0.713 40 K HN 0.647 nan 8.250 nan 0.000 0.442 41 K N -0.081 120.325 120.400 0.009 0.000 2.009 41 K HA -0.159 4.160 4.320 -0.002 0.000 0.210 41 K C 2.166 178.708 176.600 -0.098 0.000 1.049 41 K CA 1.614 57.843 56.287 -0.097 0.000 0.929 41 K CB -0.235 32.126 32.500 -0.231 0.000 0.714 41 K HN -0.066 nan 8.250 nan 0.000 0.440 42 F N 0.006 119.931 119.950 -0.042 0.000 2.134 42 F HA -0.167 4.358 4.527 -0.002 0.000 0.299 42 F C 2.164 177.890 175.800 -0.123 0.000 1.097 42 F CA 1.264 59.205 58.000 -0.099 0.000 1.264 42 F CB -0.657 38.223 39.000 -0.200 0.000 1.001 42 F HN 0.096 nan 8.300 nan 0.000 0.479 43 Y N -0.229 120.121 120.300 0.085 0.000 2.181 43 Y HA -0.205 4.343 4.550 -0.002 0.000 0.288 43 Y C 2.484 178.397 175.900 0.021 0.000 1.146 43 Y CA 1.197 59.297 58.100 0.001 0.000 1.164 43 Y CB -0.999 37.442 38.460 -0.032 0.000 0.982 43 Y HN 0.017 nan 8.280 nan 0.000 0.515 44 A N -0.156 122.770 122.820 0.178 0.000 1.898 44 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 44 A C 2.238 179.883 177.584 0.101 0.000 1.181 44 A CA 1.695 53.801 52.037 0.115 0.000 0.620 44 A CB -0.957 18.082 19.000 0.065 0.000 0.819 44 A HN 0.468 nan 8.150 nan 0.000 0.442 45 I N -0.498 120.121 120.570 0.082 0.000 2.202 45 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 45 I C 2.417 178.606 176.117 0.121 0.000 1.091 45 I CA 1.750 63.103 61.300 0.088 0.000 1.368 45 I CB -0.618 37.424 38.000 0.070 0.000 1.058 45 I HN 0.231 nan 8.210 nan 0.000 0.410 46 T N -0.324 114.295 114.554 0.109 0.000 2.962 46 T HA -0.110 4.239 4.350 -0.002 0.000 0.270 46 T C 1.807 176.617 174.700 0.183 0.000 1.088 46 T CA 1.596 63.749 62.100 0.088 0.000 1.127 46 T CB -0.257 68.546 68.868 -0.108 0.000 0.883 46 T HN 0.358 nan 8.240 nan 0.000 0.493 47 T N 2.055 116.743 114.554 0.223 0.000 2.937 47 T HA 0.101 4.450 4.350 -0.002 0.000 0.260 47 T C 1.819 176.670 174.700 0.252 0.000 1.051 47 T CA 0.291 62.599 62.100 0.346 0.000 1.141 47 T CB -0.295 68.742 68.868 0.282 0.000 0.879 47 T HN 0.131 nan 8.240 nan 0.000 0.459 48 L N 1.778 123.109 121.223 0.181 0.000 2.083 48 L HA -0.009 4.330 4.340 -0.002 0.000 0.209 48 L C 2.314 179.283 176.870 0.166 0.000 1.083 48 L CA 1.358 56.285 54.840 0.144 0.000 0.752 48 L CB -0.856 41.269 42.059 0.109 0.000 0.899 48 L HN 0.048 nan 8.230 nan 0.000 0.433 49 V N 1.486 121.514 119.914 0.190 0.000 2.231 49 V HA -0.205 3.913 4.120 -0.002 0.000 0.248 49 V C -0.227 175.999 176.094 0.220 0.000 1.054 49 V CA 2.556 64.974 62.300 0.197 0.000 1.015 49 V CB -1.963 29.969 31.823 0.182 0.000 0.638 49 V HN 0.442 nan 8.190 nan 0.000 0.444 50 P HA -0.022 nan 4.420 nan 0.000 0.229 50 P C 1.412 178.842 177.300 0.217 0.000 1.160 50 P CA 1.654 64.891 63.100 0.228 0.000 0.777 50 P CB 0.112 31.939 31.700 0.212 0.000 0.814 51 A N 0.433 123.367 122.820 0.190 0.000 1.898 51 A HA -0.109 4.209 4.320 -0.002 0.000 0.216 51 A C 2.272 179.992 177.584 0.225 0.000 1.181 51 A CA 1.193 53.332 52.037 0.171 0.000 0.620 51 A CB -1.457 17.614 19.000 0.119 0.000 0.819 51 A HN 0.111 nan 8.150 nan 0.000 0.442 52 I N -0.264 120.417 120.570 0.185 0.000 2.252 52 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 52 I C 2.947 179.176 176.117 0.187 0.000 1.102 52 I CA 0.976 62.371 61.300 0.158 0.000 1.385 52 I CB -0.272 37.817 38.000 0.149 0.000 1.064 52 I HN 0.331 nan 8.210 nan 0.000 0.414 53 A N 0.693 123.655 122.820 0.236 0.000 1.908 53 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 53 A C 2.257 180.042 177.584 0.335 0.000 1.181 53 A CA 1.597 53.807 52.037 0.290 0.000 0.627 53 A CB -1.045 18.147 19.000 0.319 0.000 0.818 53 A HN 0.473 nan 8.150 nan 0.000 0.445 54 F N 2.054 122.095 119.950 0.152 0.000 2.069 54 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 54 F C 2.750 178.615 175.800 0.109 0.000 1.113 54 F CA 2.705 60.776 58.000 0.117 0.000 1.214 54 F CB -0.827 38.212 39.000 0.065 0.000 0.978 54 F HN 0.347 nan 8.300 nan 0.000 0.474 55 T N -1.258 113.341 114.554 0.075 0.000 2.720 55 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 55 T C 1.918 176.533 174.700 -0.141 0.000 1.037 55 T CA 1.683 63.734 62.100 -0.081 0.000 1.144 55 T CB -0.466 68.431 68.868 0.049 0.000 0.864 55 T HN 0.250 nan 8.240 nan 0.000 0.444 56 M N -0.185 119.370 119.600 -0.076 0.000 2.156 56 M HA 0.141 4.619 4.480 -0.002 0.000 0.264 56 M C 2.203 178.369 176.300 -0.223 0.000 1.067 56 M CA 1.150 56.353 55.300 -0.162 0.000 1.131 56 M CB -1.354 31.138 32.600 -0.181 0.000 1.368 56 M HN 0.299 nan 8.290 nan 0.000 0.416 57 Y N 0.570 120.755 120.300 -0.191 0.000 2.181 57 Y HA -0.160 4.389 4.550 -0.002 0.000 0.288 57 Y C 2.475 178.249 175.900 -0.210 0.000 1.146 57 Y CA 1.361 59.353 58.100 -0.181 0.000 1.164 57 Y CB -0.349 38.045 38.460 -0.110 0.000 0.982 57 Y HN 0.110 nan 8.280 nan 0.000 0.515 58 L N -1.239 119.876 121.223 -0.180 0.000 2.017 58 L HA -0.278 4.061 4.340 -0.002 0.000 0.208 58 L C 2.387 179.177 176.870 -0.132 0.000 1.073 58 L CA 1.597 56.288 54.840 -0.248 0.000 0.745 58 L CB -0.452 41.297 42.059 -0.516 0.000 0.894 58 L HN 0.164 nan 8.230 nan 0.000 0.432 59 S N -0.307 115.309 115.700 -0.139 0.000 2.359 59 S HA -0.228 4.241 4.470 -0.002 0.000 0.224 59 S C 1.871 176.482 174.600 0.017 0.000 1.035 59 S CA 1.701 59.867 58.200 -0.057 0.000 1.018 59 S CB -0.213 62.912 63.200 -0.124 0.000 0.876 59 S HN 0.368 nan 8.310 nan 0.000 0.448 60 M N 0.354 119.894 119.600 -0.099 0.000 2.159 60 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 60 M C 2.221 178.511 176.300 -0.017 0.000 1.063 60 M CA 1.045 56.287 55.300 -0.097 0.000 1.110 60 M CB -0.477 31.905 32.600 -0.363 0.000 1.374 60 M HN 0.270 nan 8.290 nan 0.000 0.411 61 L N 0.825 122.039 121.223 -0.016 0.000 2.046 61 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 61 L C 1.844 178.736 176.870 0.036 0.000 1.077 61 L CA 1.815 56.684 54.840 0.048 0.000 0.747 61 L CB -0.455 41.639 42.059 0.059 0.000 0.896 61 L HN 0.260 nan 8.230 nan 0.000 0.432 62 L N -0.434 120.816 121.223 0.044 0.000 2.610 62 L HA 0.181 4.520 4.340 -0.002 0.000 0.232 62 L C 1.418 178.312 176.870 0.040 0.000 1.149 62 L CA 0.594 55.477 54.840 0.071 0.000 0.872 62 L CB -0.755 41.391 42.059 0.145 0.000 0.992 62 L HN 0.617 nan 8.230 nan 0.000 0.447 63 G N -1.704 107.093 108.800 -0.004 0.000 2.159 63 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.227 63 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.227 63 G C -0.099 174.590 174.900 -0.351 0.000 0.986 63 G CA -0.484 44.520 45.100 -0.160 0.000 0.651 63 G HN 0.237 nan 8.290 nan 0.000 0.523 64 Y N -0.625 119.648 120.300 -0.045 0.000 2.596 64 Y HA 0.520 5.069 4.550 -0.002 0.000 0.326 64 Y C 1.631 177.401 175.900 -0.216 0.000 1.167 64 Y CA 0.173 58.218 58.100 -0.092 0.000 1.246 64 Y CB 1.413 39.809 38.460 -0.106 0.000 1.347 64 Y HN 0.950 nan 8.280 nan 0.000 0.515 65 G N 0.541 109.165 108.800 -0.294 0.000 2.153 65 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 65 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 65 G C -0.865 173.660 174.900 -0.624 0.000 0.994 65 G CA 0.271 44.753 45.100 -1.031 0.000 0.698 65 G HN 0.488 nan 8.290 nan 0.000 0.521 66 L N 0.449 121.552 121.223 -0.199 0.000 2.362 66 L HA 0.916 5.255 4.340 -0.002 0.000 0.275 66 L C -0.192 176.709 176.870 0.052 0.000 0.998 66 L CA -0.125 54.607 54.840 -0.180 0.000 0.820 66 L CB 2.465 44.314 42.059 -0.351 0.000 1.270 66 L HN 0.191 nan 8.230 nan 0.000 0.415 67 T N 5.410 120.015 114.554 0.085 0.000 2.916 67 T HA 0.574 4.922 4.350 -0.002 0.000 0.305 67 T C -0.935 173.758 174.700 -0.012 0.000 1.119 67 T CA -0.689 61.465 62.100 0.091 0.000 1.008 67 T CB 0.867 69.839 68.868 0.174 0.000 1.129 67 T HN 0.514 nan 8.240 nan 0.000 0.480 68 M N 4.327 123.904 119.600 -0.038 0.000 2.084 68 M HA 0.401 4.880 4.480 -0.002 0.000 0.351 68 M C -0.635 175.632 176.300 -0.055 0.000 1.240 68 M CA -0.568 54.688 55.300 -0.072 0.000 1.083 68 M CB 0.552 33.102 32.600 -0.083 0.000 1.593 68 M HN 0.260 nan 8.290 nan 0.000 0.463 69 V N 7.234 127.117 119.914 -0.052 0.000 2.417 69 V HA 0.459 4.577 4.120 -0.002 0.000 0.291 69 V C -2.033 174.017 176.094 -0.073 0.000 1.024 69 V CA -1.455 60.850 62.300 0.009 0.000 0.861 69 V CB 1.976 33.883 31.823 0.139 0.000 0.985 69 V HN 0.609 nan 8.190 nan 0.000 0.436 70 P HA 0.529 nan 4.420 nan 0.000 0.287 70 P C -1.196 176.107 177.300 0.005 0.000 1.281 70 P CA -0.067 62.966 63.100 -0.111 0.000 0.781 70 P CB 0.877 32.543 31.700 -0.056 0.000 0.903 71 F N -1.686 118.160 119.950 -0.174 0.000 2.793 71 F HA 0.526 5.052 4.527 -0.002 0.000 0.316 71 F C 0.477 176.094 175.800 -0.304 0.000 1.147 71 F CA -0.305 57.547 58.000 -0.247 0.000 0.930 71 F CB 0.015 38.792 39.000 -0.371 0.000 1.277 71 F HN 0.539 nan 8.300 nan 0.000 0.443 72 G N 0.295 109.110 108.800 0.024 0.000 2.187 72 G HA2 0.227 4.185 3.960 -0.002 0.000 0.261 72 G HA3 0.227 4.185 3.960 -0.002 0.000 0.261 72 G C 1.507 176.411 174.900 0.007 0.000 1.000 72 G CA 1.298 46.460 45.100 0.103 0.000 0.718 72 G HN 2.952 nan 8.290 nan 0.000 0.519 73 G N -1.930 106.847 108.800 -0.037 0.000 2.159 73 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.256 73 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.256 73 G C 0.061 174.895 174.900 -0.109 0.000 0.977 73 G CA 1.150 46.222 45.100 -0.046 0.000 0.652 73 G HN 1.023 nan 8.290 nan 0.000 0.531 74 E N -0.812 119.259 120.200 -0.215 0.000 2.339 74 E HA 0.600 4.949 4.350 -0.002 0.000 0.262 74 E C -0.461 175.943 176.600 -0.326 0.000 0.934 74 E CA -1.010 55.236 56.400 -0.256 0.000 0.802 74 E CB 1.069 30.592 29.700 -0.295 0.000 1.275 74 E HN 0.093 nan 8.360 nan 0.000 0.427 75 Q N 1.224 120.871 119.800 -0.257 0.000 2.509 75 Q HA 0.266 4.605 4.340 -0.002 0.000 0.230 75 Q C -1.395 174.440 176.000 -0.276 0.000 1.089 75 Q CA -0.238 55.426 55.803 -0.231 0.000 0.901 75 Q CB -0.133 28.517 28.738 -0.145 0.000 1.208 75 Q HN 0.289 nan 8.270 nan 0.000 0.529 76 N N 4.150 122.603 118.700 -0.411 0.000 2.488 76 N HA 0.274 5.013 4.740 -0.002 0.000 0.274 76 N C -2.492 172.902 175.510 -0.194 0.000 1.111 76 N CA -1.376 51.450 53.050 -0.373 0.000 0.974 76 N CB 0.831 38.909 38.487 -0.683 0.000 1.089 76 N HN 0.303 nan 8.380 nan 0.000 0.465 77 P HA 0.139 nan 4.420 nan 0.000 0.279 77 P C -0.893 176.323 177.300 -0.141 0.000 1.318 77 P CA 0.049 63.049 63.100 -0.167 0.000 0.819 77 P CB 0.456 32.051 31.700 -0.175 0.000 0.927 78 I N 5.153 125.662 120.570 -0.103 0.000 2.355 78 I HA 0.202 4.371 4.170 -0.002 0.000 0.288 78 I C 0.135 176.257 176.117 0.010 0.000 0.999 78 I CA -1.238 60.069 61.300 0.012 0.000 1.163 78 I CB 0.544 38.606 38.000 0.104 0.000 1.316 78 I HN 0.274 nan 8.210 nan 0.000 0.454 79 Y N 6.335 126.689 120.300 0.089 0.000 2.613 79 Y HA 0.043 4.592 4.550 -0.002 0.000 0.354 79 Y C 1.273 177.205 175.900 0.053 0.000 1.063 79 Y CA -0.223 57.863 58.100 -0.023 0.000 1.384 79 Y CB 0.351 38.740 38.460 -0.120 0.000 1.199 79 Y HN 0.629 nan 8.280 nan 0.000 0.517 80 W N 1.118 122.514 121.300 0.160 0.000 2.770 80 W HA 0.090 4.749 4.660 -0.002 0.000 0.256 80 W C 1.137 177.726 176.519 0.117 0.000 1.291 80 W CA 0.802 58.262 57.345 0.193 0.000 1.396 80 W CB -0.818 28.684 29.460 0.070 0.000 1.114 80 W HN 0.548 nan 8.180 nan 0.000 0.637 81 A N 2.192 124.695 122.820 -0.529 0.000 2.024 81 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 81 A C 2.178 179.504 177.584 -0.430 0.000 1.164 81 A CA 1.693 53.371 52.037 -0.599 0.000 0.643 81 A CB -0.795 17.823 19.000 -0.637 0.000 0.806 81 A HN 0.352 nan 8.150 nan 0.000 0.451 82 R N -1.714 118.442 120.500 -0.574 0.000 2.091 82 R HA -0.186 4.152 4.340 -0.002 0.000 0.238 82 R C 1.829 177.312 176.300 -1.361 0.000 1.136 82 R CA 1.938 57.313 56.100 -1.210 0.000 0.959 82 R CB -0.506 28.794 30.300 -1.666 0.000 0.856 82 R HN 0.736 nan 8.270 nan 0.000 0.437 83 Y N -0.041 119.930 120.300 -0.548 0.000 2.373 83 Y HA -0.025 4.524 4.550 -0.002 0.000 0.293 83 Y C 2.428 178.267 175.900 -0.101 0.000 1.129 83 Y CA 0.657 58.635 58.100 -0.203 0.000 1.226 83 Y CB -0.227 38.239 38.460 0.011 0.000 1.000 83 Y HN 0.110 nan 8.280 nan 0.000 0.549 84 A N -0.127 122.737 122.820 0.073 0.000 1.969 84 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 84 A C 1.975 179.661 177.584 0.169 0.000 1.169 84 A CA 1.784 53.923 52.037 0.170 0.000 0.635 84 A CB -0.526 18.596 19.000 0.204 0.000 0.810 84 A HN 0.425 nan 8.150 nan 0.000 0.445 85 D N -0.880 119.488 120.400 -0.053 0.000 2.084 85 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 85 D C 1.758 178.135 176.300 0.130 0.000 0.981 85 D CA 1.198 55.199 54.000 0.002 0.000 0.841 85 D CB -0.388 40.264 40.800 -0.248 0.000 0.997 85 D HN 0.501 nan 8.370 nan 0.000 0.454 86 W N 0.916 122.159 121.300 -0.095 0.000 2.364 86 W HA -0.103 4.556 4.660 -0.001 0.000 0.281 86 W C 2.293 178.706 176.519 -0.177 0.000 1.219 86 W CA 0.019 57.254 57.345 -0.184 0.000 1.220 86 W CB -1.488 27.779 29.460 -0.322 0.000 1.127 86 W HN 0.138 nan 8.180 nan 0.000 0.556 87 L N -0.367 120.842 121.223 -0.022 0.000 2.079 87 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 87 L C 1.952 178.558 176.870 -0.441 0.000 1.081 87 L CA 2.054 56.702 54.840 -0.319 0.000 0.752 87 L CB -0.873 40.817 42.059 -0.615 0.000 0.896 87 L HN -0.162 nan 8.230 nan 0.000 0.433 88 F N -1.936 118.076 119.950 0.102 0.000 2.559 88 F HA 0.089 4.615 4.527 -0.002 0.000 0.286 88 F C 2.460 178.316 175.800 0.093 0.000 1.108 88 F CA 0.831 58.885 58.000 0.090 0.000 1.436 88 F CB -1.298 37.750 39.000 0.081 0.000 1.130 88 F HN 0.093 nan 8.300 nan 0.000 0.584 89 T N -2.516 112.198 114.554 0.267 0.000 2.896 89 T HA -0.127 4.222 4.350 -0.002 0.000 0.263 89 T C 2.040 176.806 174.700 0.111 0.000 1.050 89 T CA 1.590 63.804 62.100 0.190 0.000 1.140 89 T CB -1.131 67.857 68.868 0.201 0.000 0.877 89 T HN 0.319 nan 8.240 nan 0.000 0.457 90 T N 0.846 115.429 114.554 0.048 0.000 2.708 90 T HA 0.012 4.361 4.350 -0.002 0.000 0.266 90 T C -0.167 174.648 174.700 0.192 0.000 1.037 90 T CA 1.022 63.140 62.100 0.030 0.000 1.146 90 T CB -1.685 67.043 68.868 -0.232 0.000 0.865 90 T HN 0.364 nan 8.240 nan 0.000 0.435 91 P HA 0.075 nan 4.420 nan 0.000 0.219 91 P C 1.757 179.143 177.300 0.144 0.000 1.150 91 P CA 0.695 63.884 63.100 0.149 0.000 0.814 91 P CB -0.239 31.532 31.700 0.117 0.000 0.787 92 L N -0.978 120.329 121.223 0.141 0.000 2.046 92 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 92 L C 2.820 179.755 176.870 0.107 0.000 1.077 92 L CA 1.188 56.104 54.840 0.127 0.000 0.747 92 L CB -0.930 41.210 42.059 0.136 0.000 0.896 92 L HN -0.108 nan 8.230 nan 0.000 0.432 93 L N -1.078 120.185 121.223 0.066 0.000 2.046 93 L HA -0.242 4.096 4.340 -0.002 0.000 0.208 93 L C 2.487 179.390 176.870 0.055 0.000 1.077 93 L CA 0.734 55.530 54.840 -0.074 0.000 0.747 93 L CB -0.418 41.539 42.059 -0.171 0.000 0.896 93 L HN 0.220 nan 8.230 nan 0.000 0.432 94 L N -0.684 120.603 121.223 0.107 0.000 2.046 94 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 94 L C 2.344 179.330 176.870 0.193 0.000 1.077 94 L CA 1.514 56.414 54.840 0.100 0.000 0.747 94 L CB -0.948 41.166 42.059 0.091 0.000 0.896 94 L HN 0.187 nan 8.230 nan 0.000 0.432 95 L N -0.665 120.661 121.223 0.172 0.000 2.046 95 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 95 L C 2.142 179.132 176.870 0.199 0.000 1.077 95 L CA 1.724 56.661 54.840 0.162 0.000 0.747 95 L CB -0.871 41.252 42.059 0.107 0.000 0.896 95 L HN 0.250 nan 8.230 nan 0.000 0.432 96 D N -0.433 120.121 120.400 0.257 0.000 2.104 96 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 96 D C 2.307 178.893 176.300 0.478 0.000 0.994 96 D CA 1.756 56.001 54.000 0.408 0.000 0.830 96 D CB -0.165 40.949 40.800 0.524 0.000 0.959 96 D HN 0.374 nan 8.370 nan 0.000 0.452 97 L N 0.448 121.956 121.223 0.474 0.000 2.046 97 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 97 L C 2.572 179.719 176.870 0.461 0.000 1.077 97 L CA 1.080 56.246 54.840 0.543 0.000 0.747 97 L CB -0.398 42.013 42.059 0.587 0.000 0.896 97 L HN -0.025 nan 8.230 nan 0.000 0.432 98 A N 0.280 123.375 122.820 0.458 0.000 1.877 98 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 98 A C 2.229 179.791 177.584 -0.036 0.000 1.186 98 A CA 1.411 53.532 52.037 0.139 0.000 0.620 98 A CB -0.716 18.423 19.000 0.231 0.000 0.822 98 A HN 0.360 nan 8.150 nan 0.000 0.443 99 L N -1.192 120.076 121.223 0.076 0.000 2.131 99 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 99 L C 2.502 179.481 176.870 0.182 0.000 1.092 99 L CA 0.674 55.531 54.840 0.029 0.000 0.759 99 L CB -0.507 41.442 42.059 -0.182 0.000 0.903 99 L HN 0.351 nan 8.230 nan 0.000 0.435 100 L N 0.013 121.407 121.223 0.285 0.000 2.046 100 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 100 L C 2.160 179.000 176.870 -0.049 0.000 1.077 100 L CA 1.725 56.675 54.840 0.184 0.000 0.747 100 L CB -0.249 41.903 42.059 0.155 0.000 0.896 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 V N -3.976 115.790 119.914 -0.247 0.000 3.596 101 V HA 0.261 4.380 4.120 -0.002 0.000 0.289 101 V C 0.668 176.562 176.094 -0.333 0.000 1.336 101 V CA 0.469 62.527 62.300 -0.403 0.000 1.137 101 V CB -0.692 30.672 31.823 -0.765 0.000 0.966 101 V HN 0.559 nan 8.190 nan 0.000 0.428 102 D N 0.487 120.749 120.400 -0.230 0.000 2.746 102 D HA -0.159 4.480 4.640 -0.002 0.000 0.236 102 D C 0.472 176.625 176.300 -0.245 0.000 1.129 102 D CA 0.809 54.701 54.000 -0.180 0.000 0.691 102 D CB -1.106 39.617 40.800 -0.128 0.000 1.077 102 D HN 1.182 nan 8.370 nan 0.000 0.432 103 A N 0.592 123.192 122.820 -0.367 0.000 2.492 103 A HA 0.310 4.629 4.320 -0.002 0.000 0.236 103 A C 0.611 178.091 177.584 -0.175 0.000 1.078 103 A CA 0.477 52.275 52.037 -0.398 0.000 0.773 103 A CB 0.380 19.018 19.000 -0.602 0.000 1.023 103 A HN 0.390 nan 8.150 nan 0.000 0.504 104 D N 0.118 120.453 120.400 -0.108 0.000 2.312 104 D HA 0.109 4.748 4.640 -0.002 0.000 0.248 104 D C 0.949 177.248 176.300 -0.003 0.000 1.086 104 D CA -0.207 53.767 54.000 -0.044 0.000 0.948 104 D CB 1.022 41.809 40.800 -0.022 0.000 1.162 104 D HN 0.718 nan 8.370 nan 0.000 0.446 105 Q N 1.197 121.000 119.800 0.004 0.000 2.096 105 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 105 Q C 1.921 177.948 176.000 0.045 0.000 0.982 105 Q CA 1.856 57.672 55.803 0.022 0.000 0.850 105 Q CB -0.288 28.459 28.738 0.014 0.000 0.901 105 Q HN 0.727 nan 8.270 nan 0.000 0.422 106 G N -0.674 108.153 108.800 0.044 0.000 2.418 106 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 106 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 106 G C 1.334 176.290 174.900 0.094 0.000 1.158 106 G CA 1.286 46.422 45.100 0.060 0.000 0.771 106 G HN 0.356 nan 8.290 nan 0.000 0.545 107 T N 1.416 116.033 114.554 0.106 0.000 2.674 107 T HA -0.059 4.289 4.350 -0.002 0.000 0.265 107 T C 2.390 177.205 174.700 0.193 0.000 1.039 107 T CA 1.074 63.275 62.100 0.169 0.000 1.150 107 T CB -0.181 68.800 68.868 0.187 0.000 0.864 107 T HN 0.246 nan 8.240 nan 0.000 0.427 108 I N 0.745 121.412 120.570 0.162 0.000 2.163 108 I HA -0.156 4.013 4.170 -0.002 0.000 0.243 108 I C 2.480 178.676 176.117 0.131 0.000 1.085 108 I CA 1.180 62.576 61.300 0.160 0.000 1.347 108 I CB -0.445 37.622 38.000 0.112 0.000 1.044 108 I HN 0.198 nan 8.210 nan 0.000 0.408 109 L N 0.720 122.006 121.223 0.105 0.000 2.012 109 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 109 L C 2.789 179.722 176.870 0.105 0.000 1.073 109 L CA 1.899 56.792 54.840 0.089 0.000 0.748 109 L CB -0.396 41.703 42.059 0.068 0.000 0.891 109 L HN 0.276 nan 8.230 nan 0.000 0.431 110 A N -0.472 122.426 122.820 0.130 0.000 1.933 110 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 110 A C 2.169 179.892 177.584 0.231 0.000 1.175 110 A CA 1.344 53.479 52.037 0.165 0.000 0.628 110 A CB -0.573 18.556 19.000 0.214 0.000 0.814 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 L N -0.675 120.676 121.223 0.212 0.000 2.072 111 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 111 L C 2.506 179.468 176.870 0.153 0.000 1.079 111 L CA 0.966 55.916 54.840 0.183 0.000 0.752 111 L CB -0.335 41.785 42.059 0.101 0.000 0.906 111 L HN 0.254 nan 8.230 nan 0.000 0.436 112 V N -0.163 119.830 119.914 0.130 0.000 2.515 112 V HA -0.185 3.933 4.120 -0.002 0.000 0.250 112 V C 2.532 178.681 176.094 0.091 0.000 1.058 112 V CA 1.851 64.216 62.300 0.109 0.000 1.064 112 V CB -1.081 30.800 31.823 0.098 0.000 0.675 112 V HN 0.575 nan 8.190 nan 0.000 0.461 113 G N -0.402 108.451 108.800 0.089 0.000 2.402 113 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.216 113 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.216 113 G C 1.760 176.694 174.900 0.058 0.000 1.162 113 G CA 0.904 46.039 45.100 0.060 0.000 0.777 113 G HN 0.584 nan 8.290 nan 0.000 0.539 114 A N 0.699 123.578 122.820 0.097 0.000 1.933 114 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 114 A C 2.097 179.746 177.584 0.108 0.000 1.175 114 A CA 2.008 54.109 52.037 0.108 0.000 0.628 114 A CB -0.481 18.691 19.000 0.287 0.000 0.814 114 A HN 0.345 nan 8.150 nan 0.000 0.444 115 D N -0.269 120.204 120.400 0.122 0.000 2.117 115 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 115 D C 2.069 178.401 176.300 0.053 0.000 0.987 115 D CA 1.548 55.612 54.000 0.107 0.000 0.829 115 D CB -0.348 40.530 40.800 0.131 0.000 0.961 115 D HN 0.352 nan 8.370 nan 0.000 0.460 116 G N 1.008 109.832 108.800 0.040 0.000 2.418 116 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 116 G C 1.989 176.896 174.900 0.013 0.000 1.158 116 G CA 0.489 45.595 45.100 0.010 0.000 0.771 116 G HN 0.335 nan 8.290 nan 0.000 0.545 117 I N 0.336 120.920 120.570 0.023 0.000 2.179 117 I HA -0.192 3.977 4.170 -0.002 0.000 0.242 117 I C 2.781 178.916 176.117 0.030 0.000 1.088 117 I CA 1.396 62.710 61.300 0.024 0.000 1.357 117 I CB -0.227 37.782 38.000 0.015 0.000 1.051 117 I HN 0.243 nan 8.210 nan 0.000 0.409 118 M N 0.842 120.459 119.600 0.028 0.000 2.080 118 M HA -0.247 4.232 4.480 -0.002 0.000 0.260 118 M C 2.185 178.507 176.300 0.036 0.000 1.068 118 M CA 2.065 57.373 55.300 0.013 0.000 1.109 118 M CB 0.016 32.622 32.600 0.009 0.000 1.342 118 M HN 0.092 nan 8.290 nan 0.000 0.405 119 I N 0.097 120.703 120.570 0.060 0.000 2.353 119 I HA -0.076 4.092 4.170 -0.002 0.000 0.248 119 I C 2.655 178.847 176.117 0.126 0.000 1.119 119 I CA 1.398 62.796 61.300 0.162 0.000 1.417 119 I CB -2.274 35.805 38.000 0.131 0.000 1.078 119 I HN 0.431 nan 8.210 nan 0.000 0.421 120 G N 1.375 110.194 108.800 0.031 0.000 2.433 120 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 120 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 120 G C 1.713 176.559 174.900 -0.091 0.000 1.186 120 G CA 1.687 46.764 45.100 -0.039 0.000 0.779 120 G HN 0.458 nan 8.290 nan 0.000 0.543 121 T N -0.954 113.594 114.554 -0.010 0.000 2.867 121 T HA 0.095 4.444 4.350 -0.002 0.000 0.268 121 T C 2.422 177.122 174.700 -0.000 0.000 1.057 121 T CA 1.492 63.620 62.100 0.046 0.000 1.136 121 T CB -0.522 68.522 68.868 0.294 0.000 0.874 121 T HN 0.260 nan 8.240 nan 0.000 0.466 122 G N 1.696 110.507 108.800 0.017 0.000 2.446 122 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.217 122 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.217 122 G C 1.431 176.285 174.900 -0.076 0.000 1.168 122 G CA 0.988 46.125 45.100 0.062 0.000 0.771 122 G HN 0.469 nan 8.290 nan 0.000 0.551 123 L N 0.774 121.763 121.223 -0.389 0.000 2.056 123 L HA 0.032 4.371 4.340 -0.002 0.000 0.207 123 L C 2.938 179.555 176.870 -0.423 0.000 1.078 123 L CA 1.306 55.682 54.840 -0.773 0.000 0.749 123 L CB -0.492 41.187 42.059 -0.634 0.000 0.901 123 L HN 0.081 nan 8.230 nan 0.000 0.433 124 V N 0.113 119.770 119.914 -0.428 0.000 2.332 124 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 124 V C 2.575 178.361 176.094 -0.514 0.000 1.055 124 V CA 1.868 63.799 62.300 -0.616 0.000 1.038 124 V CB -1.615 29.530 31.823 -1.129 0.000 0.651 124 V HN 0.640 nan 8.190 nan 0.000 0.450 125 G N -0.606 108.048 108.800 -0.245 0.000 2.402 125 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.216 125 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.216 125 G C 1.706 176.768 174.900 0.270 0.000 1.162 125 G CA 0.818 46.009 45.100 0.152 0.000 0.777 125 G HN 0.614 nan 8.290 nan 0.000 0.539 126 A N 0.117 123.129 122.820 0.319 0.000 2.070 126 A HA 0.220 4.539 4.320 -0.002 0.000 0.220 126 A C 2.197 179.806 177.584 0.041 0.000 1.159 126 A CA 0.887 53.084 52.037 0.268 0.000 0.656 126 A CB -0.199 18.957 19.000 0.259 0.000 0.800 126 A HN 0.378 nan 8.150 nan 0.000 0.453 127 L N -1.029 120.163 121.223 -0.052 0.000 2.590 127 L HA 0.078 4.417 4.340 -0.002 0.000 0.227 127 L C 0.375 177.214 176.870 -0.051 0.000 1.099 127 L CA -0.158 54.639 54.840 -0.072 0.000 0.872 127 L CB -0.160 41.805 42.059 -0.157 0.000 1.088 127 L HN 0.072 nan 8.230 nan 0.000 0.479 128 T N 0.825 115.348 114.554 -0.051 0.000 2.928 128 T HA 0.015 4.364 4.350 -0.002 0.000 0.305 128 T C 1.160 175.872 174.700 0.021 0.000 1.035 128 T CA 0.267 62.377 62.100 0.016 0.000 1.145 128 T CB 1.083 70.032 68.868 0.135 0.000 0.963 128 T HN 0.202 nan 8.240 nan 0.000 0.545 129 K N 1.415 121.862 120.400 0.079 0.000 2.361 129 K HA 0.127 4.446 4.320 -0.002 0.000 0.196 129 K C 0.274 176.936 176.600 0.103 0.000 1.039 129 K CA 0.215 56.565 56.287 0.104 0.000 1.001 129 K CB 0.485 33.039 32.500 0.089 0.000 0.795 129 K HN 0.311 nan 8.250 nan 0.000 0.495 130 V N 2.705 122.682 119.914 0.106 0.000 2.368 130 V HA -0.036 4.083 4.120 -0.002 0.000 0.266 130 V C 0.837 176.970 176.094 0.064 0.000 1.045 130 V CA -0.292 62.032 62.300 0.039 0.000 0.899 130 V CB 0.328 32.088 31.823 -0.104 0.000 1.006 130 V HN 0.188 nan 8.190 nan 0.000 0.470 131 Y N 4.785 125.057 120.300 -0.047 0.000 2.040 131 Y HA -0.324 4.225 4.550 -0.002 0.000 0.275 131 Y C 2.728 178.615 175.900 -0.022 0.000 1.171 131 Y CA 2.302 60.356 58.100 -0.077 0.000 1.123 131 Y CB -0.573 37.936 38.460 0.082 0.000 0.963 131 Y HN 0.752 nan 8.280 nan 0.000 0.493 132 S N -0.940 114.876 115.700 0.192 0.000 2.382 132 S HA -0.230 4.239 4.470 -0.002 0.000 0.228 132 S C 1.912 176.713 174.600 0.336 0.000 1.027 132 S CA 1.415 59.748 58.200 0.222 0.000 0.991 132 S CB -1.189 62.037 63.200 0.043 0.000 0.823 132 S HN 0.425 nan 8.310 nan 0.000 0.469 133 Y N 2.373 122.787 120.300 0.190 0.000 2.421 133 Y HA 0.168 4.716 4.550 -0.002 0.000 0.292 133 Y C 2.558 178.601 175.900 0.239 0.000 1.136 133 Y CA -0.030 58.172 58.100 0.170 0.000 1.255 133 Y CB -0.733 37.836 38.460 0.182 0.000 0.991 133 Y HN 0.296 nan 8.280 nan 0.000 0.552 134 R N -1.090 119.588 120.500 0.296 0.000 2.096 134 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 134 R C 1.741 178.169 176.300 0.213 0.000 1.127 134 R CA 1.595 57.805 56.100 0.184 0.000 0.968 134 R CB -0.554 29.620 30.300 -0.210 0.000 0.861 134 R HN 0.243 nan 8.270 nan 0.000 0.440 135 F N -0.386 119.793 119.950 0.381 0.000 2.456 135 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 135 F C 2.183 178.184 175.800 0.336 0.000 1.104 135 F CA 0.404 58.617 58.000 0.355 0.000 1.435 135 F CB -0.296 38.817 39.000 0.188 0.000 1.078 135 F HN -0.230 nan 8.300 nan 0.000 0.546 136 V N -1.369 118.752 119.914 0.344 0.000 2.307 136 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 136 V C 2.016 178.082 176.094 -0.046 0.000 1.045 136 V CA 1.603 63.948 62.300 0.074 0.000 1.024 136 V CB -0.763 30.978 31.823 -0.137 0.000 0.651 136 V HN 0.387 nan 8.190 nan 0.000 0.449 137 W N -1.104 120.267 121.300 0.118 0.000 2.381 137 W HA -0.172 4.487 4.660 -0.002 0.000 0.301 137 W C 2.449 178.953 176.519 -0.024 0.000 1.205 137 W CA 1.195 58.557 57.345 0.028 0.000 1.285 137 W CB -0.607 28.867 29.460 0.023 0.000 1.133 137 W HN 0.371 nan 8.180 nan 0.000 0.521 138 W N 1.360 122.666 121.300 0.010 0.000 2.335 138 W HA -0.283 4.376 4.660 -0.002 0.000 0.311 138 W C 2.366 178.834 176.519 -0.085 0.000 1.213 138 W CA 3.118 60.307 57.345 -0.261 0.000 1.274 138 W CB -0.807 28.448 29.460 -0.342 0.000 1.148 138 W HN -0.124 nan 8.180 nan 0.000 0.498 139 A N 0.537 123.394 122.820 0.063 0.000 1.883 139 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 139 A C 2.045 179.480 177.584 -0.248 0.000 1.186 139 A CA 2.325 54.265 52.037 -0.162 0.000 0.624 139 A CB -1.101 17.963 19.000 0.107 0.000 0.822 139 A HN 0.439 nan 8.150 nan 0.000 0.444 140 I N -0.891 119.593 120.570 -0.142 0.000 2.252 140 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 140 I C 2.801 178.842 176.117 -0.127 0.000 1.102 140 I CA 1.403 62.631 61.300 -0.119 0.000 1.385 140 I CB -0.288 37.665 38.000 -0.079 0.000 1.064 140 I HN 0.410 nan 8.210 nan 0.000 0.414 141 S N 0.271 115.881 115.700 -0.150 0.000 2.368 141 S HA -0.187 4.282 4.470 -0.002 0.000 0.225 141 S C 2.069 176.525 174.600 -0.241 0.000 1.030 141 S CA 2.250 60.353 58.200 -0.161 0.000 0.999 141 S CB -0.332 62.758 63.200 -0.183 0.000 0.844 141 S HN 0.429 nan 8.310 nan 0.000 0.459 142 T N 1.846 116.134 114.554 -0.443 0.000 2.821 142 T HA 0.089 4.438 4.350 -0.002 0.000 0.267 142 T C 2.058 176.628 174.700 -0.217 0.000 1.046 142 T CA 1.147 62.994 62.100 -0.422 0.000 1.139 142 T CB -0.597 67.809 68.868 -0.769 0.000 0.871 142 T HN 0.519 nan 8.240 nan 0.000 0.454 143 A N 1.462 124.167 122.820 -0.192 0.000 1.933 143 A HA 0.174 4.493 4.320 -0.002 0.000 0.218 143 A C 2.628 180.200 177.584 -0.020 0.000 1.175 143 A CA 1.720 53.700 52.037 -0.095 0.000 0.628 143 A CB -1.009 17.932 19.000 -0.098 0.000 0.814 143 A HN 0.500 nan 8.150 nan 0.000 0.444 144 A N -0.668 122.137 122.820 -0.024 0.000 1.898 144 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 144 A C 2.264 179.921 177.584 0.121 0.000 1.181 144 A CA 1.785 53.853 52.037 0.051 0.000 0.620 144 A CB -0.516 18.497 19.000 0.021 0.000 0.819 144 A HN 0.599 nan 8.150 nan 0.000 0.442 145 M N -0.456 119.179 119.600 0.059 0.000 2.175 145 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 145 M C 1.759 178.119 176.300 0.099 0.000 1.063 145 M CA 1.536 56.898 55.300 0.103 0.000 1.119 145 M CB -0.276 32.362 32.600 0.064 0.000 1.377 145 M HN 0.417 nan 8.290 nan 0.000 0.415 146 L N -0.844 120.421 121.223 0.070 0.000 2.141 146 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 146 L C 2.519 179.463 176.870 0.124 0.000 1.094 146 L CA 1.074 55.961 54.840 0.079 0.000 0.763 146 L CB -0.990 41.098 42.059 0.047 0.000 0.908 146 L HN 0.365 nan 8.230 nan 0.000 0.437 147 Y N 1.044 121.363 120.300 0.032 0.000 2.145 147 Y HA -0.230 4.318 4.550 -0.002 0.000 0.286 147 Y C 2.345 178.299 175.900 0.090 0.000 1.145 147 Y CA 1.401 59.527 58.100 0.043 0.000 1.148 147 Y CB -0.227 38.232 38.460 -0.001 0.000 0.981 147 Y HN -0.014 nan 8.280 nan 0.000 0.507 148 I N -0.064 120.468 120.570 -0.063 0.000 2.163 148 I HA -0.355 3.814 4.170 -0.002 0.000 0.243 148 I C 2.392 178.375 176.117 -0.223 0.000 1.085 148 I CA 1.563 62.755 61.300 -0.180 0.000 1.347 148 I CB -0.532 37.464 38.000 -0.005 0.000 1.044 148 I HN 0.260 nan 8.210 nan 0.000 0.408 149 L N -0.710 120.450 121.223 -0.105 0.000 2.083 149 L HA -0.252 4.087 4.340 -0.002 0.000 0.209 149 L C 2.693 179.567 176.870 0.006 0.000 1.083 149 L CA 1.479 56.263 54.840 -0.093 0.000 0.752 149 L CB -0.807 41.231 42.059 -0.034 0.000 0.899 149 L HN 0.272 nan 8.230 nan 0.000 0.433 150 Y N 0.448 120.722 120.300 -0.043 0.000 2.145 150 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 150 Y C 2.475 178.436 175.900 0.101 0.000 1.145 150 Y CA 1.739 59.902 58.100 0.107 0.000 1.148 150 Y CB -0.215 38.250 38.460 0.009 0.000 0.981 150 Y HN -0.186 nan 8.280 nan 0.000 0.507 151 V N -0.154 119.756 119.914 -0.006 0.000 2.295 151 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 151 V C 2.318 178.315 176.094 -0.162 0.000 1.049 151 V CA 1.775 64.012 62.300 -0.105 0.000 1.024 151 V CB -0.795 30.820 31.823 -0.346 0.000 0.648 151 V HN 0.367 nan 8.190 nan 0.000 0.447 152 L N -1.303 119.737 121.223 -0.305 0.000 2.083 152 L HA -0.137 4.201 4.340 -0.002 0.000 0.209 152 L C 2.053 178.946 176.870 0.038 0.000 1.083 152 L CA 1.974 56.628 54.840 -0.310 0.000 0.752 152 L CB -0.867 40.992 42.059 -0.334 0.000 0.899 152 L HN 0.362 nan 8.230 nan 0.000 0.433 153 F N -1.993 117.864 119.950 -0.154 0.000 2.219 153 F HA -0.145 4.381 4.527 -0.002 0.000 0.294 153 F C 2.046 177.630 175.800 -0.360 0.000 1.086 153 F CA 1.145 59.000 58.000 -0.243 0.000 1.330 153 F CB -0.026 38.778 39.000 -0.326 0.000 1.047 153 F HN -0.026 nan 8.300 nan 0.000 0.495 154 F N -0.307 119.520 119.950 -0.205 0.000 2.274 154 F HA 0.186 4.711 4.527 -0.002 0.000 0.288 154 F C 2.485 178.212 175.800 -0.123 0.000 1.069 154 F CA 1.118 58.952 58.000 -0.277 0.000 1.343 154 F CB -1.193 37.484 39.000 -0.538 0.000 1.089 154 F HN -0.043 nan 8.300 nan 0.000 0.517 155 G N -0.053 108.836 108.800 0.148 0.000 2.496 155 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.214 155 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.214 155 G C 1.525 176.549 174.900 0.206 0.000 1.234 155 G CA 0.565 45.783 45.100 0.196 0.000 0.807 155 G HN 0.110 nan 8.290 nan 0.000 0.543 156 F N 1.782 121.685 119.950 -0.078 0.000 2.065 156 F HA -0.127 4.399 4.527 -0.002 0.000 0.298 156 F C 3.209 178.825 175.800 -0.307 0.000 1.112 156 F CA 1.687 59.554 58.000 -0.221 0.000 1.212 156 F CB -1.239 37.669 39.000 -0.153 0.000 0.975 156 F HN 0.076 nan 8.300 nan 0.000 0.476 157 T N -1.188 113.471 114.554 0.175 0.000 2.721 157 T HA -0.268 4.081 4.350 -0.002 0.000 0.268 157 T C 2.313 176.976 174.700 -0.061 0.000 1.038 157 T CA 1.721 63.911 62.100 0.151 0.000 1.145 157 T CB -0.685 68.121 68.868 -0.103 0.000 0.858 157 T HN 0.272 nan 8.240 nan 0.000 0.459 158 S N 0.344 115.994 115.700 -0.083 0.000 2.368 158 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 158 S C 2.043 176.580 174.600 -0.105 0.000 1.030 158 S CA 1.310 59.461 58.200 -0.080 0.000 0.999 158 S CB -0.194 62.984 63.200 -0.038 0.000 0.844 158 S HN 0.445 nan 8.310 nan 0.000 0.459 159 K N 0.210 120.516 120.400 -0.156 0.000 2.296 159 K HA 0.190 4.509 4.320 -0.002 0.000 0.200 159 K C 1.805 178.262 176.600 -0.238 0.000 1.048 159 K CA 0.716 56.881 56.287 -0.203 0.000 0.966 159 K CB -0.222 32.110 32.500 -0.279 0.000 0.754 159 K HN 0.396 nan 8.250 nan 0.000 0.466 160 A N 0.833 123.479 122.820 -0.289 0.000 2.209 160 A HA -0.061 4.258 4.320 -0.002 0.000 0.212 160 A C 1.207 178.721 177.584 -0.116 0.000 1.158 160 A CA 0.912 52.796 52.037 -0.255 0.000 0.742 160 A CB -0.073 18.755 19.000 -0.286 0.000 0.790 160 A HN 0.185 nan 8.150 nan 0.000 0.472 161 E N 0.124 120.264 120.200 -0.101 0.000 2.481 161 E HA -0.040 4.308 4.350 -0.002 0.000 0.195 161 E C 1.710 178.273 176.600 -0.063 0.000 1.047 161 E CA 0.984 57.344 56.400 -0.066 0.000 0.867 161 E CB -0.153 29.511 29.700 -0.060 0.000 0.858 161 E HN 0.738 nan 8.360 nan 0.000 0.513 162 S N -0.910 114.742 115.700 -0.080 0.000 2.556 162 S HA 0.172 4.640 4.470 -0.002 0.000 0.216 162 S C 1.017 175.581 174.600 -0.061 0.000 0.970 162 S CA -0.266 57.894 58.200 -0.067 0.000 0.912 162 S CB 0.222 63.377 63.200 -0.075 0.000 0.790 162 S HN -0.077 nan 8.310 nan 0.000 0.504 163 M N 1.824 121.384 119.600 -0.067 0.000 2.513 163 M HA 0.512 4.991 4.480 -0.002 0.000 0.291 163 M C 0.449 176.728 176.300 -0.035 0.000 1.190 163 M CA -0.477 54.791 55.300 -0.053 0.000 0.960 163 M CB 0.256 32.817 32.600 -0.065 0.000 1.517 163 M HN 0.043 nan 8.290 nan 0.000 0.499 164 R N 1.772 122.257 120.500 -0.025 0.000 2.594 164 R HA 0.191 4.530 4.340 -0.002 0.000 0.272 164 R C -1.495 174.794 176.300 -0.018 0.000 1.074 164 R CA -1.438 54.650 56.100 -0.020 0.000 1.105 164 R CB -0.189 30.102 30.300 -0.015 0.000 1.008 164 R HN 0.391 nan 8.270 nan 0.000 0.472 165 P HA -0.249 nan 4.420 nan 0.000 0.217 165 P C 0.938 178.229 177.300 -0.015 0.000 1.151 165 P CA 1.404 64.495 63.100 -0.016 0.000 0.849 165 P CB 0.388 32.077 31.700 -0.018 0.000 0.787 166 E N 0.621 120.811 120.200 -0.018 0.000 2.085 166 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 166 E C 1.890 178.479 176.600 -0.020 0.000 0.994 166 E CA 1.407 57.794 56.400 -0.021 0.000 0.801 166 E CB -1.361 28.325 29.700 -0.023 0.000 0.743 166 E HN 0.066 nan 8.360 nan 0.000 0.453 167 V N 0.734 120.639 119.914 -0.014 0.000 2.488 167 V HA -0.074 4.045 4.120 -0.002 0.000 0.246 167 V C 2.424 178.534 176.094 0.028 0.000 1.046 167 V CA 1.525 63.819 62.300 -0.011 0.000 1.053 167 V CB -0.827 30.984 31.823 -0.019 0.000 0.679 167 V HN 0.441 nan 8.190 nan 0.000 0.458 168 A N 0.913 123.748 122.820 0.025 0.000 1.930 168 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 168 A C 2.529 180.160 177.584 0.079 0.000 1.175 168 A CA 2.096 54.174 52.037 0.069 0.000 0.627 168 A CB -0.662 18.352 19.000 0.023 0.000 0.815 168 A HN 0.658 nan 8.150 nan 0.000 0.443 169 S N -1.053 114.657 115.700 0.018 0.000 2.383 169 S HA -0.122 4.346 4.470 -0.002 0.000 0.227 169 S C 1.819 176.397 174.600 -0.036 0.000 1.026 169 S CA 1.770 59.962 58.200 -0.014 0.000 0.981 169 S CB -1.025 62.160 63.200 -0.025 0.000 0.818 169 S HN 0.454 nan 8.310 nan 0.000 0.472 170 T N 1.853 116.390 114.554 -0.029 0.000 2.777 170 T HA 0.056 4.405 4.350 -0.002 0.000 0.266 170 T C 1.282 175.936 174.700 -0.076 0.000 1.040 170 T CA 1.284 63.341 62.100 -0.072 0.000 1.141 170 T CB -0.534 68.281 68.868 -0.088 0.000 0.868 170 T HN 0.478 nan 8.240 nan 0.000 0.444 171 F N 3.467 123.352 119.950 -0.108 0.000 2.134 171 F HA -0.102 4.424 4.527 -0.002 0.000 0.299 171 F C 2.271 178.031 175.800 -0.066 0.000 1.097 171 F CA 1.364 59.317 58.000 -0.079 0.000 1.264 171 F CB -0.412 38.561 39.000 -0.044 0.000 1.001 171 F HN 0.084 nan 8.300 nan 0.000 0.479 172 K N 0.294 120.490 120.400 -0.340 0.000 2.044 172 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 172 K C 1.849 178.246 176.600 -0.339 0.000 1.049 172 K CA 2.295 58.354 56.287 -0.381 0.000 0.927 172 K CB -1.385 31.023 32.500 -0.154 0.000 0.713 172 K HN 0.286 nan 8.250 nan 0.000 0.443 173 V N 2.262 122.035 119.914 -0.235 0.000 2.295 173 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 173 V C 2.589 178.555 176.094 -0.212 0.000 1.049 173 V CA 1.728 63.920 62.300 -0.181 0.000 1.024 173 V CB -0.504 31.233 31.823 -0.143 0.000 0.648 173 V HN 0.302 nan 8.190 nan 0.000 0.447 174 L N -0.366 120.682 121.223 -0.292 0.000 2.056 174 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 174 L C 2.763 179.512 176.870 -0.202 0.000 1.078 174 L CA 1.791 56.452 54.840 -0.298 0.000 0.749 174 L CB -0.667 41.128 42.059 -0.440 0.000 0.901 174 L HN 0.299 nan 8.230 nan 0.000 0.433 175 R N 0.847 121.076 120.500 -0.452 0.000 2.073 175 R HA -0.173 4.166 4.340 -0.002 0.000 0.234 175 R C 1.911 178.073 176.300 -0.230 0.000 1.134 175 R CA 2.032 57.859 56.100 -0.455 0.000 0.952 175 R CB -0.312 29.464 30.300 -0.874 0.000 0.850 175 R HN 0.499 nan 8.270 nan 0.000 0.433 176 N N -0.316 118.267 118.700 -0.196 0.000 2.084 176 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 176 N C 1.861 177.346 175.510 -0.041 0.000 1.030 176 N CA 1.440 54.435 53.050 -0.091 0.000 0.849 176 N CB -0.035 38.405 38.487 -0.077 0.000 1.012 176 N HN 0.011 nan 8.380 nan 0.000 0.423 177 V N 1.273 121.175 119.914 -0.020 0.000 2.332 177 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 177 V C 2.213 178.376 176.094 0.116 0.000 1.055 177 V CA 1.826 64.165 62.300 0.064 0.000 1.038 177 V CB -0.879 31.007 31.823 0.105 0.000 0.651 177 V HN 0.424 nan 8.190 nan 0.000 0.450 178 T N -0.166 114.426 114.554 0.064 0.000 2.708 178 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 178 T C 1.967 176.603 174.700 -0.107 0.000 1.037 178 T CA 1.655 63.718 62.100 -0.063 0.000 1.146 178 T CB -0.295 68.384 68.868 -0.315 0.000 0.865 178 T HN 0.275 nan 8.240 nan 0.000 0.435 179 V N 1.348 121.195 119.914 -0.111 0.000 2.287 179 V HA -0.168 3.951 4.120 -0.002 0.000 0.248 179 V C 2.688 178.809 176.094 0.045 0.000 1.053 179 V CA 1.458 63.721 62.300 -0.063 0.000 1.027 179 V CB -0.709 31.061 31.823 -0.089 0.000 0.646 179 V HN 0.320 nan 8.190 nan 0.000 0.447 180 V N -0.366 119.579 119.914 0.053 0.000 2.307 180 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 180 V C 2.258 178.443 176.094 0.152 0.000 1.045 180 V CA 1.965 64.312 62.300 0.078 0.000 1.024 180 V CB -0.538 31.316 31.823 0.053 0.000 0.651 180 V HN 0.424 nan 8.190 nan 0.000 0.449 181 L N -1.867 119.494 121.223 0.230 0.000 2.027 181 L HA -0.151 4.188 4.340 -0.002 0.000 0.206 181 L C 2.515 179.678 176.870 0.488 0.000 1.074 181 L CA 1.776 56.808 54.840 0.319 0.000 0.745 181 L CB -0.629 41.665 42.059 0.392 0.000 0.898 181 L HN 0.379 nan 8.230 nan 0.000 0.433 182 W N 0.416 121.826 121.300 0.185 0.000 2.358 182 W HA -0.144 4.515 4.660 -0.002 0.000 0.303 182 W C 2.911 179.537 176.519 0.178 0.000 1.208 182 W CA 1.111 58.551 57.345 0.159 0.000 1.274 182 W CB -1.075 28.372 29.460 -0.021 0.000 1.138 182 W HN 0.021 nan 8.180 nan 0.000 0.515 183 S N 0.024 115.924 115.700 0.333 0.000 2.419 183 S HA -0.181 4.288 4.470 -0.002 0.000 0.235 183 S C 1.990 176.712 174.600 0.203 0.000 1.019 183 S CA 1.425 59.751 58.200 0.209 0.000 0.982 183 S CB -0.681 62.596 63.200 0.128 0.000 0.789 183 S HN 0.268 nan 8.310 nan 0.000 0.490 184 A N 0.117 123.054 122.820 0.196 0.000 1.968 184 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 184 A C 1.750 179.404 177.584 0.117 0.000 1.169 184 A CA 0.889 52.986 52.037 0.100 0.000 0.638 184 A CB -0.749 18.242 19.000 -0.015 0.000 0.812 184 A HN 0.514 nan 8.150 nan 0.000 0.446 185 Y N 0.783 121.153 120.300 0.116 0.000 2.128 185 Y HA -0.154 4.395 4.550 -0.002 0.000 0.284 185 Y C 0.020 176.119 175.900 0.330 0.000 1.154 185 Y CA 2.214 60.432 58.100 0.197 0.000 1.149 185 Y CB -1.335 37.096 38.460 -0.049 0.000 0.976 185 Y HN 0.354 nan 8.280 nan 0.000 0.505 186 P HA -0.118 nan 4.420 nan 0.000 0.218 186 P C 1.663 179.386 177.300 0.705 0.000 1.149 186 P CA 1.585 65.032 63.100 0.578 0.000 0.817 186 P CB 0.008 31.893 31.700 0.308 0.000 0.785 187 V N 0.263 120.438 119.914 0.435 0.000 2.379 187 V HA -0.160 3.958 4.120 -0.002 0.000 0.245 187 V C 2.859 179.093 176.094 0.234 0.000 1.044 187 V CA 1.500 63.983 62.300 0.307 0.000 1.036 187 V CB -1.137 30.794 31.823 0.180 0.000 0.664 187 V HN -0.067 nan 8.190 nan 0.000 0.453 188 V N -1.175 118.839 119.914 0.166 0.000 2.343 188 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 188 V C 2.009 178.212 176.094 0.183 0.000 1.051 188 V CA 2.374 64.665 62.300 -0.015 0.000 1.036 188 V CB -0.758 30.804 31.823 -0.434 0.000 0.654 188 V HN 0.755 nan 8.190 nan 0.000 0.451 189 W N 0.042 121.510 121.300 0.281 0.000 2.355 189 W HA -0.204 4.455 4.660 -0.002 0.000 0.309 189 W C 2.244 178.885 176.519 0.204 0.000 1.206 189 W CA 1.589 59.173 57.345 0.398 0.000 1.284 189 W CB -0.187 29.634 29.460 0.602 0.000 1.145 189 W HN 0.173 nan 8.180 nan 0.000 0.502 190 L N 1.301 122.862 121.223 0.562 0.000 2.046 190 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 190 L C 2.208 179.175 176.870 0.160 0.000 1.077 190 L CA 2.287 57.266 54.840 0.231 0.000 0.747 190 L CB -0.877 41.139 42.059 -0.072 0.000 0.896 190 L HN 0.307 nan 8.230 nan 0.000 0.432 191 I N -4.083 116.558 120.570 0.117 0.000 3.883 191 I HA 0.364 4.533 4.170 -0.002 0.000 0.326 191 I C 1.182 177.327 176.117 0.046 0.000 1.283 191 I CA 0.190 61.529 61.300 0.065 0.000 1.161 191 I CB -0.687 37.333 38.000 0.033 0.000 1.012 191 I HN 0.104 nan 8.210 nan 0.000 0.421 192 G N 0.708 109.530 108.800 0.036 0.000 2.641 192 G HA2 0.214 4.173 3.960 -0.002 0.000 0.239 192 G HA3 0.214 4.173 3.960 -0.002 0.000 0.239 192 G C 0.536 175.434 174.900 -0.003 0.000 1.402 192 G CA 0.090 45.193 45.100 0.004 0.000 1.046 192 G HN 0.122 nan 8.290 nan 0.000 0.565 193 S N -0.248 115.452 115.700 0.000 0.000 2.399 193 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 193 S C 2.151 176.724 174.600 -0.046 0.000 1.022 193 S CA 1.729 59.931 58.200 0.003 0.000 0.983 193 S CB -0.162 63.060 63.200 0.036 0.000 0.803 193 S HN 0.562 nan 8.310 nan 0.000 0.480 194 E N 0.478 120.499 120.200 -0.297 0.000 2.285 194 E HA 0.163 4.511 4.350 -0.002 0.000 0.194 194 E C 1.506 177.602 176.600 -0.841 0.000 0.997 194 E CA 0.680 56.655 56.400 -0.707 0.000 0.845 194 E CB -0.238 28.489 29.700 -1.622 0.000 0.782 194 E HN 0.465 nan 8.360 nan 0.000 0.491 195 G N -0.238 108.291 108.800 -0.452 0.000 3.345 195 G HA2 0.361 4.320 3.960 -0.002 0.000 0.202 195 G HA3 0.361 4.320 3.960 -0.002 0.000 0.202 195 G C 1.097 176.199 174.900 0.337 0.000 1.740 195 G CA 0.033 45.092 45.100 -0.068 0.000 0.806 195 G HN 0.177 nan 8.290 nan 0.000 0.718 196 A N -0.660 122.377 122.820 0.362 0.000 2.125 196 A HA 0.341 4.660 4.320 -0.002 0.000 0.219 196 A C 2.062 179.791 177.584 0.242 0.000 1.156 196 A CA 1.863 54.084 52.037 0.306 0.000 0.671 196 A CB -1.043 18.041 19.000 0.140 0.000 0.794 196 A HN 2.268 nan 8.150 nan 0.000 0.459 197 G N -1.127 107.778 108.800 0.174 0.000 2.249 197 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.273 197 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.273 197 G C 0.617 175.563 174.900 0.075 0.000 1.036 197 G CA 0.659 45.827 45.100 0.113 0.000 0.824 197 G HN 0.505 nan 8.290 nan 0.000 0.504 198 I N -0.904 119.704 120.570 0.062 0.000 2.385 198 I HA 0.032 4.200 4.170 -0.002 0.000 0.244 198 I C 1.381 177.509 176.117 0.020 0.000 1.089 198 I CA 0.571 61.893 61.300 0.037 0.000 1.410 198 I CB -0.085 37.932 38.000 0.028 0.000 1.117 198 I HN 0.071 nan 8.210 nan 0.000 0.429 199 V N 4.206 124.127 119.914 0.010 0.000 2.432 199 V HA 0.166 4.285 4.120 -0.002 0.000 0.271 199 V C -1.918 174.178 176.094 0.004 0.000 1.046 199 V CA -1.519 60.777 62.300 -0.007 0.000 0.945 199 V CB 0.309 32.110 31.823 -0.036 0.000 0.992 199 V HN 0.121 nan 8.190 nan 0.000 0.471 200 P HA 0.015 nan 4.420 nan 0.000 0.270 200 P C 0.800 178.126 177.300 0.044 0.000 1.223 200 P CA -0.348 62.769 63.100 0.028 0.000 0.785 200 P CB 1.146 32.865 31.700 0.032 0.000 0.923 201 L N 2.765 124.030 121.223 0.071 0.000 2.043 201 L HA -0.235 4.103 4.340 -0.002 0.000 0.212 201 L C 2.319 179.280 176.870 0.153 0.000 1.075 201 L CA 2.232 57.146 54.840 0.123 0.000 0.752 201 L CB -1.502 40.643 42.059 0.143 0.000 0.891 201 L HN 0.498 nan 8.230 nan 0.000 0.432 202 N N 0.082 118.873 118.700 0.153 0.000 2.069 202 N HA -0.266 4.473 4.740 -0.002 0.000 0.191 202 N C 1.956 177.562 175.510 0.161 0.000 1.031 202 N CA 2.499 55.682 53.050 0.222 0.000 0.852 202 N CB -0.859 37.751 38.487 0.206 0.000 1.018 202 N HN 0.520 nan 8.380 nan 0.000 0.423 203 I N 1.320 121.920 120.570 0.051 0.000 2.252 203 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 203 I C 2.791 178.822 176.117 -0.143 0.000 1.102 203 I CA 1.253 62.505 61.300 -0.081 0.000 1.385 203 I CB -0.357 37.606 38.000 -0.061 0.000 1.064 203 I HN 0.301 nan 8.210 nan 0.000 0.414 204 E N 0.849 121.007 120.200 -0.070 0.000 2.118 204 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 204 E C 1.964 178.527 176.600 -0.063 0.000 0.992 204 E CA 1.927 58.257 56.400 -0.116 0.000 0.804 204 E CB 0.034 29.724 29.700 -0.017 0.000 0.741 204 E HN 0.364 nan 8.360 nan 0.000 0.458 205 T N 1.528 116.129 114.554 0.078 0.000 2.821 205 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 205 T C 1.749 176.481 174.700 0.054 0.000 1.046 205 T CA 1.129 63.336 62.100 0.177 0.000 1.139 205 T CB -0.281 68.730 68.868 0.237 0.000 0.871 205 T HN 0.225 nan 8.240 nan 0.000 0.454 206 L N 1.203 122.254 121.223 -0.287 0.000 2.017 206 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 206 L C 2.060 178.703 176.870 -0.377 0.000 1.073 206 L CA 1.701 56.114 54.840 -0.712 0.000 0.745 206 L CB -0.896 40.406 42.059 -1.261 0.000 0.894 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 L N -1.661 119.376 121.223 -0.309 0.000 2.027 207 L HA -0.172 4.167 4.340 -0.002 0.000 0.206 207 L C 2.512 179.280 176.870 -0.169 0.000 1.074 207 L CA 1.125 55.795 54.840 -0.283 0.000 0.745 207 L CB -0.765 41.071 42.059 -0.373 0.000 0.898 207 L HN 0.203 nan 8.230 nan 0.000 0.433 208 F N 0.634 120.555 119.950 -0.049 0.000 2.171 208 F HA -0.237 4.289 4.527 -0.002 0.000 0.300 208 F C 2.592 178.479 175.800 0.145 0.000 1.090 208 F CA 1.655 59.684 58.000 0.048 0.000 1.293 208 F CB -0.741 38.371 39.000 0.187 0.000 1.013 208 F HN 0.160 nan 8.300 nan 0.000 0.486 209 M N -1.142 118.658 119.600 0.334 0.000 2.175 209 M HA -0.085 4.394 4.480 -0.002 0.000 0.264 209 M C 1.657 178.031 176.300 0.123 0.000 1.063 209 M CA 1.761 57.224 55.300 0.272 0.000 1.119 209 M CB -1.114 31.611 32.600 0.209 0.000 1.377 209 M HN -0.120 nan 8.290 nan 0.000 0.415 210 V N 1.090 121.027 119.914 0.038 0.000 2.358 210 V HA -0.193 3.925 4.120 -0.002 0.000 0.246 210 V C 2.553 178.673 176.094 0.044 0.000 1.047 210 V CA 1.698 63.999 62.300 0.002 0.000 1.035 210 V CB -0.782 30.997 31.823 -0.074 0.000 0.658 210 V HN 0.578 nan 8.190 nan 0.000 0.452 211 L N -0.426 120.816 121.223 0.032 0.000 2.044 211 L HA -0.125 4.213 4.340 -0.002 0.000 0.205 211 L C 2.402 179.410 176.870 0.230 0.000 1.075 211 L CA 1.451 56.313 54.840 0.038 0.000 0.747 211 L CB -0.721 41.149 42.059 -0.316 0.000 0.903 211 L HN 0.300 nan 8.230 nan 0.000 0.435 212 D N -0.152 120.438 120.400 0.318 0.000 2.097 212 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 212 D C 2.346 178.793 176.300 0.245 0.000 0.989 212 D CA 1.200 55.423 54.000 0.372 0.000 0.827 212 D CB -0.232 40.864 40.800 0.492 0.000 0.966 212 D HN 0.073 nan 8.370 nan 0.000 0.456 213 V N 0.807 120.820 119.914 0.164 0.000 2.343 213 V HA -0.207 3.912 4.120 -0.002 0.000 0.247 213 V C 2.536 178.723 176.094 0.156 0.000 1.051 213 V CA 1.646 64.016 62.300 0.116 0.000 1.036 213 V CB -0.525 31.330 31.823 0.053 0.000 0.654 213 V HN 0.127 nan 8.190 nan 0.000 0.451 214 S N 0.230 116.023 115.700 0.155 0.000 2.368 214 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 214 S C 2.122 176.866 174.600 0.240 0.000 1.030 214 S CA 1.405 59.708 58.200 0.171 0.000 0.999 214 S CB -0.436 62.846 63.200 0.137 0.000 0.844 214 S HN 0.649 nan 8.310 nan 0.000 0.459 215 A N 0.731 123.708 122.820 0.261 0.000 2.119 215 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 215 A C 1.944 179.680 177.584 0.253 0.000 1.153 215 A CA 1.038 53.253 52.037 0.297 0.000 0.692 215 A CB -0.070 19.107 19.000 0.295 0.000 0.799 215 A HN 0.425 nan 8.150 nan 0.000 0.458 216 K N -1.506 119.049 120.400 0.258 0.000 2.309 216 K HA 0.175 4.494 4.320 -0.002 0.000 0.210 216 K C 1.667 178.508 176.600 0.401 0.000 1.114 216 K CA 0.805 57.254 56.287 0.270 0.000 0.912 216 K CB 0.020 32.662 32.500 0.237 0.000 1.198 216 K HN 0.144 nan 8.250 nan 0.000 0.471 217 V N 1.236 121.355 119.914 0.342 0.000 2.488 217 V HA -0.082 4.037 4.120 -0.002 0.000 0.246 217 V C 2.240 178.573 176.094 0.398 0.000 1.046 217 V CA 2.126 64.659 62.300 0.388 0.000 1.053 217 V CB -0.659 31.262 31.823 0.164 0.000 0.679 217 V HN 0.511 nan 8.190 nan 0.000 0.458 218 G N -0.401 108.578 108.800 0.297 0.000 2.433 218 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.216 218 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.216 218 G C 1.570 176.635 174.900 0.276 0.000 1.186 218 G CA 1.063 46.311 45.100 0.246 0.000 0.779 218 G HN 0.455 nan 8.290 nan 0.000 0.543 219 F N 2.407 122.451 119.950 0.155 0.000 2.095 219 F HA -0.009 4.517 4.527 -0.002 0.000 0.298 219 F C 2.600 178.438 175.800 0.063 0.000 1.104 219 F CA 1.863 59.929 58.000 0.109 0.000 1.232 219 F CB -0.521 38.562 39.000 0.139 0.000 0.987 219 F HN 0.120 nan 8.300 nan 0.000 0.475 220 G N 0.671 109.728 108.800 0.427 0.000 2.418 220 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 220 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 220 G C 1.792 176.624 174.900 -0.113 0.000 1.158 220 G CA 1.073 46.188 45.100 0.024 0.000 0.771 220 G HN 0.440 nan 8.290 nan 0.000 0.545 221 L N 0.095 121.472 121.223 0.257 0.000 2.042 221 L HA -0.091 4.248 4.340 -0.002 0.000 0.210 221 L C 2.887 179.793 176.870 0.060 0.000 1.076 221 L CA 0.889 55.886 54.840 0.261 0.000 0.749 221 L CB -0.410 41.829 42.059 0.300 0.000 0.893 221 L HN 0.228 nan 8.230 nan 0.000 0.432 222 I N -0.620 119.941 120.570 -0.016 0.000 2.163 222 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 222 I C 2.504 178.501 176.117 -0.200 0.000 1.081 222 I CA 1.095 62.332 61.300 -0.105 0.000 1.353 222 I CB -0.268 37.638 38.000 -0.157 0.000 1.054 222 I HN 0.218 nan 8.210 nan 0.000 0.407 223 L N 0.873 121.905 121.223 -0.319 0.000 2.027 223 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 223 L C 2.194 178.841 176.870 -0.373 0.000 1.074 223 L CA 1.834 56.440 54.840 -0.390 0.000 0.745 223 L CB -0.436 41.343 42.059 -0.467 0.000 0.898 223 L HN 0.127 nan 8.230 nan 0.000 0.433 224 L N -0.169 120.820 121.223 -0.390 0.000 2.376 224 L HA -0.062 4.277 4.340 -0.002 0.000 0.219 224 L C 2.380 179.145 176.870 -0.175 0.000 1.133 224 L CA 0.921 55.477 54.840 -0.473 0.000 0.816 224 L CB -0.504 41.166 42.059 -0.647 0.000 0.933 224 L HN 0.417 nan 8.230 nan 0.000 0.449 225 R N -0.207 120.250 120.500 -0.072 0.000 2.317 225 R HA 0.104 4.443 4.340 -0.002 0.000 0.208 225 R C 0.828 177.141 176.300 0.022 0.000 0.914 225 R CA 0.098 56.219 56.100 0.035 0.000 1.060 225 R CB -0.120 30.220 30.300 0.067 0.000 1.015 225 R HN 0.222 nan 8.270 nan 0.000 0.498 226 S N 1.087 116.765 115.700 -0.037 0.000 2.616 226 S HA 0.237 4.706 4.470 -0.002 0.000 0.277 226 S C 0.899 175.541 174.600 0.070 0.000 1.234 226 S CA -1.092 57.092 58.200 -0.026 0.000 1.028 226 S CB 1.593 64.731 63.200 -0.104 0.000 0.988 226 S HN 0.408 nan 8.310 nan 0.000 0.522 227 R N 0.916 121.458 120.500 0.070 0.000 2.313 227 R HA 0.191 4.530 4.340 -0.002 0.000 0.199 227 R C 1.523 177.951 176.300 0.214 0.000 0.958 227 R CA 0.760 56.950 56.100 0.151 0.000 1.047 227 R CB -1.089 29.174 30.300 -0.063 0.000 0.955 227 R HN 0.703 nan 8.270 nan 0.000 0.481 228 A N 2.525 125.372 122.820 0.045 0.000 2.121 228 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 228 A C 2.121 179.633 177.584 -0.121 0.000 1.154 228 A CA 0.763 52.779 52.037 -0.035 0.000 0.679 228 A CB -0.504 18.431 19.000 -0.109 0.000 0.795 228 A HN 0.524 nan 8.150 nan 0.000 0.458 229 I N -4.944 115.508 120.570 -0.196 0.000 3.564 229 I HA 0.230 4.399 4.170 -0.002 0.000 0.294 229 I C -0.217 175.811 176.117 -0.148 0.000 1.289 229 I CA -0.281 60.743 61.300 -0.459 0.000 1.325 229 I CB -0.225 37.391 38.000 -0.641 0.000 1.039 229 I HN 0.018 nan 8.210 nan 0.000 0.474 230 F N 2.725 122.678 119.950 0.006 0.000 2.396 230 F HA 0.595 5.121 4.527 -0.002 0.000 0.343 230 F C 1.594 177.436 175.800 0.070 0.000 1.104 230 F CA -0.318 57.717 58.000 0.059 0.000 1.161 230 F CB 0.654 39.672 39.000 0.030 0.000 1.146 230 F HN -0.045 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.924 108.800 0.206 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.184 45.100 0.139 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925