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 1o96_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKILVAVKQT AALEEDFEIR XDGMDVDEDF MMYDLNEWDD FSLEEAMKIK DATA SEQUENCE ESSDTDVEVV VVSVGPDRVD ESLRKCLAKG ADRAVRVWDD AAEGSDAIVV DATA SEQUENCE GRILTEVIKK EAPDMVFAGV QSSDQAYAST GISVASYLNW PHAAVVADLQ DATA SEQUENCE YKPGDNKAVI RRELEGGMLQ EVEINCPAVL TIQLGINKPX XXXXXXXXXX DATA SEQUENCE XXXPIEEVSL ADIGLSANDV GAAQSMSRVR RMYIPEKGRA TMIEGTISEQ DATA SEQUENCE AAKIIQIINE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 K N 5.013 125.433 120.400 0.034 0.000 2.545 2 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 2 K C -1.205 175.377 176.600 -0.030 0.000 0.948 2 K CA -0.483 55.811 56.287 0.011 0.000 0.827 2 K CB 1.447 33.958 32.500 0.018 0.000 1.128 2 K HN 0.729 nan 8.250 nan 0.000 0.429 3 I N 5.219 125.750 120.570 -0.064 0.000 2.342 3 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 3 I C -0.193 175.847 176.117 -0.128 0.000 1.010 3 I CA -0.877 60.318 61.300 -0.176 0.000 1.308 3 I CB 1.099 38.947 38.000 -0.254 0.000 1.400 3 I HN 0.428 nan 8.210 nan 0.000 0.488 4 L N 7.758 128.895 121.223 -0.143 0.000 2.275 4 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 4 L C -0.635 176.195 176.870 -0.067 0.000 1.046 4 L CA -0.453 54.339 54.840 -0.081 0.000 0.805 4 L CB 1.165 43.186 42.059 -0.064 0.000 1.193 4 L HN 0.358 nan 8.230 nan 0.000 0.426 5 V N 5.717 125.634 119.914 0.006 0.000 2.311 5 V HA 0.493 4.613 4.120 -0.000 0.000 0.275 5 V C 0.547 176.684 176.094 0.071 0.000 1.022 5 V CA -0.651 61.699 62.300 0.082 0.000 0.830 5 V CB 1.016 32.925 31.823 0.143 0.000 1.012 5 V HN 0.888 nan 8.190 nan 0.000 0.452 6 A N 5.222 128.085 122.820 0.073 0.000 2.450 6 A HA 0.621 4.941 4.320 -0.000 0.000 0.255 6 A C 0.021 177.655 177.584 0.083 0.000 1.096 6 A CA -0.134 51.939 52.037 0.059 0.000 0.778 6 A CB 0.474 19.502 19.000 0.046 0.000 1.031 6 A HN 1.514 nan 8.150 nan 0.000 0.494 7 V N 0.832 120.786 119.914 0.067 0.000 2.577 7 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 7 V C -0.525 175.603 176.094 0.057 0.000 1.042 7 V CA -0.899 61.445 62.300 0.074 0.000 0.872 7 V CB 1.447 33.310 31.823 0.067 0.000 0.998 7 V HN 0.913 nan 8.190 nan 0.000 0.423 8 K N 4.089 124.531 120.400 0.071 0.000 2.235 8 K HA 0.440 4.760 4.320 -0.000 0.000 0.266 8 K C -0.380 176.258 176.600 0.062 0.000 0.980 8 K CA -0.553 55.769 56.287 0.057 0.000 0.849 8 K CB 1.889 34.430 32.500 0.069 0.000 1.098 8 K HN 0.958 nan 8.250 nan 0.000 0.445 9 Q N 3.283 123.101 119.800 0.031 0.000 2.307 9 Q HA 0.073 4.413 4.340 -0.000 0.000 0.261 9 Q C -0.838 175.229 176.000 0.112 0.000 1.051 9 Q CA -0.098 55.734 55.803 0.049 0.000 0.911 9 Q CB 0.604 29.325 28.738 -0.028 0.000 1.227 9 Q HN 0.667 nan 8.270 nan 0.000 0.418 10 T N 0.577 115.217 114.554 0.143 0.000 2.907 10 T HA 0.703 5.053 4.350 -0.000 0.000 0.284 10 T C -0.314 174.467 174.700 0.136 0.000 1.004 10 T CA -0.934 61.246 62.100 0.133 0.000 1.063 10 T CB 1.738 70.660 68.868 0.090 0.000 0.992 10 T HN 0.559 nan 8.240 nan 0.000 0.483 11 A N 1.572 124.418 122.820 0.043 0.000 2.249 11 A HA 0.739 5.059 4.320 -0.000 0.000 0.314 11 A C 0.378 177.852 177.584 -0.183 0.000 1.290 11 A CA -0.879 51.041 52.037 -0.194 0.000 0.893 11 A CB -0.195 18.674 19.000 -0.219 0.000 1.165 11 A HN 1.261 nan 8.150 nan 0.000 0.530 12 A N 3.150 125.847 122.820 -0.204 0.000 2.310 12 A HA 0.675 4.995 4.320 -0.000 0.000 0.299 12 A C -0.118 177.354 177.584 -0.186 0.000 1.147 12 A CA -0.456 51.486 52.037 -0.159 0.000 0.818 12 A CB 0.313 19.253 19.000 -0.100 0.000 1.096 12 A HN 0.835 nan 8.150 nan 0.000 0.495 13 L N 1.785 122.891 121.223 -0.196 0.000 2.350 13 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 13 L C 0.586 177.419 176.870 -0.062 0.000 1.099 13 L CA -0.382 54.344 54.840 -0.191 0.000 0.808 13 L CB 1.029 42.789 42.059 -0.499 0.000 1.149 13 L HN 0.794 nan 8.230 nan 0.000 0.442 14 E N 0.839 121.061 120.200 0.036 0.000 2.392 14 E HA 0.230 4.580 4.350 -0.000 0.000 0.256 14 E C 0.136 176.777 176.600 0.069 0.000 1.145 14 E CA -0.122 56.313 56.400 0.058 0.000 0.929 14 E CB 0.544 30.308 29.700 0.105 0.000 0.998 14 E HN 0.648 nan 8.360 nan 0.000 0.442 15 E N 2.023 122.236 120.200 0.021 0.000 2.414 15 E HA -0.029 4.321 4.350 -0.000 0.000 0.263 15 E C -0.132 176.390 176.600 -0.130 0.000 1.000 15 E CA 0.094 56.489 56.400 -0.007 0.000 0.914 15 E CB -0.141 29.547 29.700 -0.021 0.000 0.948 15 E HN 0.606 nan 8.360 nan 0.000 0.444 16 D N -0.121 120.150 120.400 -0.215 0.000 2.775 16 D HA -0.163 4.477 4.640 -0.000 0.000 0.235 16 D C -0.054 175.797 176.300 -0.749 0.000 1.120 16 D CA 1.213 54.960 54.000 -0.421 0.000 0.708 16 D CB -2.144 38.485 40.800 -0.286 0.000 1.084 16 D HN 0.640 nan 8.370 nan 0.000 0.434 17 F N 0.353 119.897 119.950 -0.677 0.000 2.450 17 F HA 0.535 5.062 4.527 -0.000 0.000 0.339 17 F C 0.631 176.224 175.800 -0.344 0.000 1.146 17 F CA -0.491 56.982 58.000 -0.878 0.000 1.267 17 F CB 0.660 39.497 39.000 -0.272 0.000 1.178 17 F HN -0.120 nan 8.300 nan 0.000 0.585 18 E N 2.715 122.981 120.200 0.109 0.000 2.317 18 E HA 0.403 4.753 4.350 -0.000 0.000 0.270 18 E C -0.911 175.899 176.600 0.349 0.000 0.885 18 E CA -1.185 55.297 56.400 0.136 0.000 0.760 18 E CB 2.262 32.058 29.700 0.161 0.000 1.227 18 E HN 0.369 nan 8.360 nan 0.000 0.434 19 I N 2.006 122.724 120.570 0.246 0.000 2.813 19 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 19 I C 1.396 177.617 176.117 0.172 0.000 1.196 19 I CA 0.148 61.580 61.300 0.220 0.000 1.421 19 I CB -0.409 37.696 38.000 0.176 0.000 1.365 19 I HN 0.515 nan 8.210 nan 0.000 0.591 23 G N -2.468 106.376 108.800 0.074 0.000 2.230 23 G HA2 0.086 4.046 3.960 -0.000 0.000 0.270 23 G HA3 0.086 4.046 3.960 -0.000 0.000 0.270 23 G C 1.184 176.140 174.900 0.092 0.000 0.987 23 G CA 2.974 48.126 45.100 0.087 0.000 0.664 23 G HN 2.394 nan 8.290 nan 0.000 0.539 24 M N -1.359 118.290 119.600 0.082 0.000 2.347 24 M HA 0.638 5.118 4.480 -0.000 0.000 0.324 24 M C 0.243 176.587 176.300 0.074 0.000 1.028 24 M CA 1.228 56.573 55.300 0.076 0.000 0.988 24 M CB 0.238 32.876 32.600 0.064 0.000 1.528 24 M HN 0.371 nan 8.290 nan 0.000 0.550 25 D N -2.081 118.368 120.400 0.083 0.000 2.755 25 D HA 0.500 5.140 4.640 -0.000 0.000 0.277 25 D C -1.580 174.783 176.300 0.105 0.000 1.261 25 D CA -0.092 53.955 54.000 0.079 0.000 0.759 25 D CB 1.557 42.399 40.800 0.070 0.000 1.279 25 D HN 0.025 nan 8.370 nan 0.000 0.420 26 V N 1.521 121.496 119.914 0.102 0.000 2.775 26 V HA 0.168 4.288 4.120 -0.000 0.000 0.299 26 V C 0.410 176.599 176.094 0.159 0.000 1.062 26 V CA -0.270 62.133 62.300 0.172 0.000 1.063 26 V CB 1.275 33.160 31.823 0.104 0.000 0.994 26 V HN 0.518 nan 8.190 nan 0.000 0.483 27 D N 3.031 123.567 120.400 0.225 0.000 2.451 27 D HA -0.057 4.582 4.640 -0.000 0.000 0.254 27 D C 1.197 177.470 176.300 -0.046 0.000 1.204 27 D CA 0.293 54.332 54.000 0.066 0.000 0.896 27 D CB 0.862 41.663 40.800 0.001 0.000 1.136 27 D HN 0.629 nan 8.370 nan 0.000 0.499 28 E N 3.107 123.274 120.200 -0.055 0.000 2.273 28 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 28 E C 0.679 177.220 176.600 -0.097 0.000 1.002 28 E CA 0.765 57.148 56.400 -0.030 0.000 0.828 28 E CB 0.308 30.016 29.700 0.014 0.000 0.747 28 E HN 0.582 nan 8.360 nan 0.000 0.491 29 D N -0.498 119.732 120.400 -0.283 0.000 2.117 29 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 29 D C 1.412 177.572 176.300 -0.234 0.000 0.987 29 D CA 0.883 54.669 54.000 -0.358 0.000 0.829 29 D CB -0.354 40.045 40.800 -0.669 0.000 0.961 29 D HN 0.322 nan 8.370 nan 0.000 0.460 30 F N 0.050 120.011 119.950 0.019 0.000 2.816 30 F HA 0.136 4.663 4.527 -0.000 0.000 0.302 30 F C 1.149 176.906 175.800 -0.071 0.000 1.178 30 F CA -0.356 57.652 58.000 0.013 0.000 1.421 30 F CB -0.087 38.970 39.000 0.095 0.000 1.114 30 F HN -0.269 nan 8.300 nan 0.000 0.573 31 M N 1.095 120.685 119.600 -0.017 0.000 2.209 31 M HA 0.395 4.875 4.480 -0.000 0.000 0.355 31 M C -0.576 175.483 176.300 -0.402 0.000 1.171 31 M CA 0.057 55.197 55.300 -0.267 0.000 1.069 31 M CB 1.443 33.811 32.600 -0.386 0.000 1.622 31 M HN -0.019 nan 8.290 nan 0.000 0.459 32 M N 3.548 122.879 119.600 -0.449 0.000 2.253 32 M HA 0.437 4.917 4.480 -0.000 0.000 0.314 32 M C -1.703 174.362 176.300 -0.391 0.000 1.019 32 M CA -0.561 54.543 55.300 -0.326 0.000 0.932 32 M CB 1.267 33.789 32.600 -0.130 0.000 1.606 32 M HN 0.441 nan 8.290 nan 0.000 0.430 33 Y N 1.138 121.431 120.300 -0.011 0.000 2.331 33 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 33 Y C 0.025 175.918 175.900 -0.012 0.000 0.992 33 Y CA -0.390 57.700 58.100 -0.017 0.000 1.121 33 Y CB 1.107 39.549 38.460 -0.030 0.000 1.184 33 Y HN 0.612 nan 8.280 nan 0.000 0.469 34 D N 1.004 121.484 120.400 0.133 0.000 2.714 34 D HA 0.249 4.889 4.640 -0.000 0.000 0.278 34 D C -1.307 175.044 176.300 0.084 0.000 1.102 34 D CA -0.720 53.332 54.000 0.087 0.000 1.108 34 D CB 2.333 43.161 40.800 0.047 0.000 1.444 34 D HN 0.325 nan 8.370 nan 0.000 0.568 35 L N 2.136 123.394 121.223 0.059 0.000 2.462 35 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 35 L C 0.312 177.234 176.870 0.088 0.000 1.166 35 L CA -0.031 54.847 54.840 0.063 0.000 0.880 35 L CB -0.407 41.677 42.059 0.042 0.000 1.142 35 L HN 0.319 nan 8.230 nan 0.000 0.473 36 N N 3.146 121.921 118.700 0.125 0.000 2.294 36 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 36 N C 1.026 176.657 175.510 0.201 0.000 1.242 36 N CA 0.956 54.125 53.050 0.197 0.000 0.848 36 N CB 0.461 39.090 38.487 0.237 0.000 1.084 36 N HN 0.785 nan 8.380 nan 0.000 0.457 37 E N 3.038 123.351 120.200 0.188 0.000 2.049 37 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 37 E C 1.092 177.747 176.600 0.092 0.000 1.007 37 E CA 1.426 57.839 56.400 0.021 0.000 0.809 37 E CB -0.127 29.417 29.700 -0.261 0.000 0.749 37 E HN 0.712 nan 8.360 nan 0.000 0.450 38 W N 1.270 122.677 121.300 0.178 0.000 2.305 38 W HA -0.222 4.438 4.660 -0.000 0.000 0.308 38 W C 1.675 178.313 176.519 0.199 0.000 1.226 38 W CA 1.125 58.581 57.345 0.185 0.000 1.253 38 W CB -0.508 29.001 29.460 0.081 0.000 1.146 38 W HN 0.266 nan 8.180 nan 0.000 0.507 39 D N -0.371 120.239 120.400 0.350 0.000 2.312 39 D HA -0.113 4.526 4.640 -0.000 0.000 0.211 39 D C 1.437 177.811 176.300 0.122 0.000 0.964 39 D CA 0.919 55.049 54.000 0.217 0.000 0.877 39 D CB -0.400 40.504 40.800 0.174 0.000 0.924 39 D HN 0.186 nan 8.370 nan 0.000 0.515 40 D N 0.500 120.937 120.400 0.063 0.000 2.084 40 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 40 D C 2.001 178.198 176.300 -0.171 0.000 0.990 40 D CA 0.834 54.763 54.000 -0.118 0.000 0.826 40 D CB -0.379 40.238 40.800 -0.305 0.000 0.971 40 D HN 0.256 nan 8.370 nan 0.000 0.453 41 F N 1.203 121.135 119.950 -0.031 0.000 2.084 41 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 41 F C 2.849 178.631 175.800 -0.030 0.000 1.111 41 F CA 0.758 58.733 58.000 -0.042 0.000 1.224 41 F CB -0.948 38.007 39.000 -0.075 0.000 0.991 41 F HN -0.142 nan 8.300 nan 0.000 0.471 42 S N 0.686 116.506 115.700 0.199 0.000 2.404 42 S HA -0.296 4.174 4.470 -0.000 0.000 0.230 42 S C 2.129 176.811 174.600 0.137 0.000 1.046 42 S CA 1.939 60.210 58.200 0.119 0.000 1.135 42 S CB -0.861 62.461 63.200 0.203 0.000 1.056 42 S HN 0.292 nan 8.310 nan 0.000 0.426 43 L N 1.952 123.260 121.223 0.142 0.000 2.043 43 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 43 L C 2.287 179.213 176.870 0.094 0.000 1.075 43 L CA 2.738 57.656 54.840 0.131 0.000 0.752 43 L CB -1.189 40.917 42.059 0.080 0.000 0.891 43 L HN 0.417 nan 8.230 nan 0.000 0.432 44 E N -0.067 120.150 120.200 0.029 0.000 2.048 44 E HA -0.304 4.046 4.350 -0.000 0.000 0.202 44 E C 2.127 178.754 176.600 0.045 0.000 1.021 44 E CA 1.744 58.148 56.400 0.006 0.000 0.825 44 E CB -0.409 29.256 29.700 -0.058 0.000 0.756 44 E HN 0.496 nan 8.360 nan 0.000 0.454 45 E N 0.081 120.296 120.200 0.025 0.000 2.086 45 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 45 E C 1.926 178.631 176.600 0.174 0.000 1.027 45 E CA 1.871 58.271 56.400 -0.001 0.000 0.830 45 E CB -0.966 28.577 29.700 -0.262 0.000 0.751 45 E HN 0.364 nan 8.360 nan 0.000 0.456 46 A N -0.068 122.962 122.820 0.350 0.000 1.948 46 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 46 A C 2.182 179.893 177.584 0.212 0.000 1.177 46 A CA 2.265 54.561 52.037 0.431 0.000 0.636 46 A CB -0.454 18.780 19.000 0.390 0.000 0.815 46 A HN 0.238 nan 8.150 nan 0.000 0.449 47 M N -0.460 119.226 119.600 0.143 0.000 2.098 47 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 47 M C 1.973 178.322 176.300 0.081 0.000 1.072 47 M CA 1.686 57.039 55.300 0.089 0.000 1.133 47 M CB -1.304 31.329 32.600 0.054 0.000 1.344 47 M HN 0.420 nan 8.290 nan 0.000 0.414 48 K N 0.334 120.781 120.400 0.077 0.000 2.077 48 K HA -0.202 4.118 4.320 -0.000 0.000 0.213 48 K C 1.951 178.612 176.600 0.102 0.000 1.051 48 K CA 1.640 57.973 56.287 0.076 0.000 0.929 48 K CB -0.573 31.968 32.500 0.067 0.000 0.715 48 K HN 0.288 nan 8.250 nan 0.000 0.451 49 I N 1.204 121.865 120.570 0.151 0.000 2.163 49 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 49 I C 2.701 178.896 176.117 0.131 0.000 1.085 49 I CA 1.330 62.737 61.300 0.178 0.000 1.347 49 I CB -0.283 37.882 38.000 0.275 0.000 1.044 49 I HN 0.228 nan 8.210 nan 0.000 0.408 50 K N 1.156 121.624 120.400 0.114 0.000 2.026 50 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 50 K C 2.201 178.838 176.600 0.061 0.000 1.048 50 K CA 2.077 58.413 56.287 0.081 0.000 0.929 50 K CB -0.103 32.440 32.500 0.071 0.000 0.713 50 K HN 0.380 nan 8.250 nan 0.000 0.439 51 E N 0.382 120.616 120.200 0.056 0.000 2.204 51 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 51 E C 1.972 178.597 176.600 0.042 0.000 0.989 51 E CA 1.521 57.947 56.400 0.042 0.000 0.824 51 E CB -1.064 28.657 29.700 0.035 0.000 0.756 51 E HN 0.668 nan 8.360 nan 0.000 0.477 52 S N 0.266 115.998 115.700 0.053 0.000 2.370 52 S HA 0.019 4.489 4.470 -0.000 0.000 0.226 52 S C 1.774 176.396 174.600 0.037 0.000 1.033 52 S CA 1.395 59.623 58.200 0.047 0.000 1.011 52 S CB -0.297 62.941 63.200 0.063 0.000 0.852 52 S HN 0.546 nan 8.310 nan 0.000 0.457 53 S N 0.216 115.941 115.700 0.042 0.000 2.508 53 S HA 0.493 4.963 4.470 -0.000 0.000 0.284 53 S C 0.609 175.223 174.600 0.024 0.000 1.192 53 S CA 0.483 58.702 58.200 0.031 0.000 1.070 53 S CB 1.171 64.394 63.200 0.038 0.000 1.004 53 S HN 0.479 nan 8.310 nan 0.000 0.493 54 D N 2.196 122.606 120.400 0.015 0.000 2.363 54 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 54 D C 0.934 177.242 176.300 0.013 0.000 1.020 54 D CA 0.995 55.002 54.000 0.013 0.000 0.892 54 D CB -0.100 40.704 40.800 0.008 0.000 0.900 54 D HN 0.626 nan 8.370 nan 0.000 0.531 55 T N -1.029 113.534 114.554 0.015 0.000 2.912 55 T HA 0.328 4.678 4.350 -0.000 0.000 0.280 55 T C -0.860 173.855 174.700 0.026 0.000 0.989 55 T CA -0.623 61.488 62.100 0.017 0.000 0.995 55 T CB 1.307 70.182 68.868 0.012 0.000 1.077 55 T HN 0.055 nan 8.240 nan 0.000 0.531 56 D N 2.017 122.431 120.400 0.025 0.000 2.338 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.255 56 D C -0.780 175.542 176.300 0.036 0.000 1.237 56 D CA 0.185 54.202 54.000 0.028 0.000 0.883 56 D CB 0.841 41.654 40.800 0.022 0.000 1.087 56 D HN 0.234 nan 8.370 nan 0.000 0.485 57 V N 4.005 123.943 119.914 0.040 0.000 2.349 57 V HA 0.130 4.250 4.120 -0.000 0.000 0.284 57 V C 0.273 176.390 176.094 0.037 0.000 1.014 57 V CA -0.796 61.533 62.300 0.048 0.000 0.826 57 V CB 1.662 33.525 31.823 0.066 0.000 1.009 57 V HN 0.402 nan 8.190 nan 0.000 0.431 58 E N 4.069 124.287 120.200 0.029 0.000 2.052 58 E HA 0.342 4.692 4.350 -0.000 0.000 0.283 58 E C -0.838 175.771 176.600 0.016 0.000 1.071 58 E CA -0.387 56.026 56.400 0.022 0.000 0.851 58 E CB 1.183 30.893 29.700 0.017 0.000 1.066 58 E HN 0.531 nan 8.360 nan 0.000 0.396 59 V N 6.286 126.214 119.914 0.023 0.000 2.339 59 V HA 0.115 4.235 4.120 -0.000 0.000 0.261 59 V C 0.088 176.193 176.094 0.019 0.000 1.058 59 V CA -0.492 61.822 62.300 0.024 0.000 0.897 59 V CB 0.860 32.710 31.823 0.045 0.000 1.052 59 V HN 0.461 nan 8.190 nan 0.000 0.480 60 V N 7.543 127.463 119.914 0.009 0.000 2.481 60 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 60 V C 0.027 176.130 176.094 0.015 0.000 1.042 60 V CA -0.277 62.028 62.300 0.009 0.000 0.928 60 V CB 2.107 33.931 31.823 0.002 0.000 0.986 60 V HN 0.726 nan 8.190 nan 0.000 0.462 61 V N 5.336 125.261 119.914 0.019 0.000 2.532 61 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 61 V C -0.505 175.598 176.094 0.015 0.000 1.041 61 V CA -0.420 61.894 62.300 0.024 0.000 0.926 61 V CB 1.381 33.223 31.823 0.031 0.000 0.992 61 V HN 0.632 nan 8.190 nan 0.000 0.457 62 V N 3.257 123.182 119.914 0.017 0.000 2.569 62 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 62 V C -0.038 176.066 176.094 0.016 0.000 1.044 62 V CA -0.111 62.196 62.300 0.011 0.000 0.874 62 V CB 1.478 33.301 31.823 0.000 0.000 1.002 62 V HN 1.084 nan 8.190 nan 0.000 0.424 63 S N 2.786 118.494 115.700 0.013 0.000 2.566 63 S HA 0.815 5.285 4.470 -0.000 0.000 0.298 63 S C -0.833 173.785 174.600 0.030 0.000 1.083 63 S CA -0.472 57.735 58.200 0.011 0.000 0.978 63 S CB 2.002 65.193 63.200 -0.015 0.000 1.073 63 S HN 0.495 nan 8.310 nan 0.000 0.491 64 V N 2.999 122.941 119.914 0.047 0.000 2.284 64 V HA 0.801 4.921 4.120 -0.000 0.000 0.274 64 V C 0.481 176.615 176.094 0.067 0.000 1.023 64 V CA -0.056 62.328 62.300 0.139 0.000 0.808 64 V CB 0.349 32.273 31.823 0.168 0.000 1.035 64 V HN 0.993 nan 8.190 nan 0.000 0.445 65 G N 5.357 114.085 108.800 -0.119 0.000 2.547 65 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 65 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 65 G C -3.438 170.772 174.900 -1.149 0.000 1.471 65 G CA -0.874 43.773 45.100 -0.754 0.000 0.798 65 G HN 0.346 nan 8.290 nan 0.000 0.504 66 P HA 0.133 nan 4.420 nan 0.000 0.272 66 P C 0.428 177.432 177.300 -0.494 0.000 1.254 66 P CA 0.079 62.539 63.100 -1.067 0.000 0.795 66 P CB 0.901 32.150 31.700 -0.753 0.000 1.022 67 D N 1.511 121.743 120.400 -0.280 0.000 2.239 67 D HA -0.238 4.402 4.640 -0.000 0.000 0.202 67 D C 1.499 177.692 176.300 -0.178 0.000 0.993 67 D CA 1.570 55.470 54.000 -0.166 0.000 0.874 67 D CB -0.557 40.190 40.800 -0.088 0.000 0.922 67 D HN 0.502 nan 8.370 nan 0.000 0.464 68 R N 0.908 121.264 120.500 -0.241 0.000 2.127 68 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 68 R C 2.423 178.582 176.300 -0.236 0.000 1.134 68 R CA 1.168 57.117 56.100 -0.251 0.000 0.975 68 R CB -1.103 28.969 30.300 -0.380 0.000 0.865 68 R HN 0.072 nan 8.270 nan 0.000 0.447 69 V N 2.503 122.257 119.914 -0.268 0.000 2.370 69 V HA -0.305 3.814 4.120 -0.000 0.000 0.252 69 V C 1.495 177.520 176.094 -0.114 0.000 1.068 69 V CA 2.317 64.500 62.300 -0.195 0.000 1.061 69 V CB -0.740 30.956 31.823 -0.212 0.000 0.656 69 V HN 0.344 nan 8.190 nan 0.000 0.455 70 D N -0.302 120.035 120.400 -0.103 0.000 2.172 70 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 70 D C 2.130 178.403 176.300 -0.045 0.000 0.999 70 D CA 1.740 55.703 54.000 -0.062 0.000 0.856 70 D CB -0.262 40.506 40.800 -0.054 0.000 0.934 70 D HN 0.740 nan 8.370 nan 0.000 0.453 71 E N 0.307 120.478 120.200 -0.049 0.000 2.058 71 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 71 E C 1.810 178.399 176.600 -0.017 0.000 0.997 71 E CA 1.707 58.091 56.400 -0.028 0.000 0.801 71 E CB 0.001 29.688 29.700 -0.023 0.000 0.746 71 E HN 0.104 nan 8.360 nan 0.000 0.450 72 S N 0.927 116.615 115.700 -0.019 0.000 2.345 72 S HA -0.106 4.363 4.470 -0.000 0.000 0.220 72 S C 2.051 176.648 174.600 -0.004 0.000 1.031 72 S CA 1.255 59.452 58.200 -0.005 0.000 0.996 72 S CB -0.387 62.814 63.200 0.001 0.000 0.882 72 S HN 0.275 nan 8.310 nan 0.000 0.445 73 L N 1.049 122.265 121.223 -0.012 0.000 2.021 73 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 73 L C 2.677 179.545 176.870 -0.005 0.000 1.074 73 L CA 1.554 56.390 54.840 -0.006 0.000 0.760 73 L CB -0.563 41.489 42.059 -0.012 0.000 0.889 73 L HN 0.202 nan 8.230 nan 0.000 0.433 74 R N 0.152 120.647 120.500 -0.009 0.000 2.159 74 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 74 R C 2.383 178.680 176.300 -0.005 0.000 1.131 74 R CA 1.180 57.275 56.100 -0.007 0.000 0.982 74 R CB -0.009 30.285 30.300 -0.010 0.000 0.868 74 R HN 0.352 nan 8.270 nan 0.000 0.453 75 K N -0.296 120.102 120.400 -0.004 0.000 2.026 75 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 75 K C 2.220 178.818 176.600 -0.004 0.000 1.048 75 K CA 1.508 57.792 56.287 -0.005 0.000 0.929 75 K CB -0.524 31.974 32.500 -0.004 0.000 0.713 75 K HN 0.260 nan 8.250 nan 0.000 0.439 76 C N 1.550 120.850 119.300 0.002 0.000 2.398 76 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 76 C C 2.814 177.808 174.990 0.007 0.000 1.222 76 C CA 0.707 59.730 59.018 0.007 0.000 1.746 76 C CB -1.046 26.703 27.740 0.016 0.000 2.039 76 C HN 0.389 nan 8.230 nan 0.000 0.470 77 L N 0.604 121.830 121.223 0.005 0.000 2.141 77 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 77 L C 2.746 179.617 176.870 0.003 0.000 1.094 77 L CA 1.399 56.242 54.840 0.005 0.000 0.763 77 L CB -0.602 41.458 42.059 0.002 0.000 0.908 77 L HN 0.354 nan 8.230 nan 0.000 0.437 78 A N -0.504 122.315 122.820 -0.001 0.000 2.067 78 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 78 A C 1.989 179.570 177.584 -0.006 0.000 1.156 78 A CA 0.846 52.880 52.037 -0.004 0.000 0.683 78 A CB -0.102 18.894 19.000 -0.006 0.000 0.808 78 A HN 0.254 nan 8.150 nan 0.000 0.455 79 K N -1.082 119.315 120.400 -0.005 0.000 2.437 79 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 79 K C 0.963 177.564 176.600 0.001 0.000 1.024 79 K CA 0.452 56.734 56.287 -0.008 0.000 1.148 79 K CB 0.129 32.620 32.500 -0.014 0.000 0.860 79 K HN 0.570 nan 8.250 nan 0.000 0.515 80 G N 1.006 109.810 108.800 0.006 0.000 2.238 80 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 80 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 80 G C 0.315 175.226 174.900 0.019 0.000 0.996 80 G CA -0.168 44.939 45.100 0.012 0.000 0.632 80 G HN 0.439 nan 8.290 nan 0.000 0.503 81 A N 0.757 123.589 122.820 0.021 0.000 2.587 81 A HA 0.406 4.726 4.320 -0.000 0.000 0.235 81 A C 1.258 178.853 177.584 0.019 0.000 1.044 81 A CA 1.262 53.315 52.037 0.025 0.000 0.754 81 A CB 0.150 19.166 19.000 0.026 0.000 0.968 81 A HN 0.350 nan 8.150 nan 0.000 0.509 82 D N 1.264 121.676 120.400 0.020 0.000 2.194 82 D HA 0.002 4.642 4.640 -0.000 0.000 0.204 82 D C 0.513 176.820 176.300 0.012 0.000 0.964 82 D CA 1.180 55.190 54.000 0.016 0.000 0.846 82 D CB 0.256 41.066 40.800 0.017 0.000 0.962 82 D HN 0.579 nan 8.370 nan 0.000 0.490 83 R N -0.432 120.075 120.500 0.011 0.000 2.651 83 R HA 0.609 4.949 4.340 -0.000 0.000 0.278 83 R C -1.281 175.024 176.300 0.008 0.000 1.010 83 R CA -0.541 55.564 56.100 0.008 0.000 0.896 83 R CB 2.558 32.862 30.300 0.007 0.000 1.211 83 R HN -0.097 nan 8.270 nan 0.000 0.456 84 A N 2.136 124.960 122.820 0.006 0.000 2.317 84 A HA 0.689 5.009 4.320 -0.000 0.000 0.327 84 A C -0.793 176.793 177.584 0.004 0.000 1.178 84 A CA -0.580 51.460 52.037 0.005 0.000 0.817 84 A CB 1.368 20.369 19.000 0.002 0.000 1.189 84 A HN 0.361 nan 8.150 nan 0.000 0.489 85 V N 2.828 122.745 119.914 0.004 0.000 2.483 85 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 85 V C 0.043 176.142 176.094 0.009 0.000 1.027 85 V CA -0.532 61.771 62.300 0.006 0.000 0.855 85 V CB 1.572 33.397 31.823 0.004 0.000 0.995 85 V HN 0.933 nan 8.190 nan 0.000 0.424 86 R N 3.434 123.943 120.500 0.014 0.000 2.265 86 R HA 0.687 5.027 4.340 -0.000 0.000 0.328 86 R C -1.345 174.993 176.300 0.063 0.000 0.969 86 R CA -0.390 55.725 56.100 0.026 0.000 0.832 86 R CB 1.686 31.988 30.300 0.005 0.000 1.139 86 R HN 0.563 nan 8.270 nan 0.000 0.457 87 V N 5.780 125.749 119.914 0.091 0.000 2.350 87 V HA 0.463 4.583 4.120 -0.000 0.000 0.276 87 V C -0.302 175.954 176.094 0.270 0.000 1.028 87 V CA -0.549 61.822 62.300 0.119 0.000 0.860 87 V CB 0.917 32.786 31.823 0.077 0.000 0.990 87 V HN 0.706 nan 8.190 nan 0.000 0.453 88 W N 3.712 124.990 121.300 -0.037 0.000 3.005 88 W HA 0.523 5.183 4.660 -0.000 0.000 0.343 88 W C -2.039 174.459 176.519 -0.035 0.000 1.243 88 W CA -0.521 56.802 57.345 -0.037 0.000 1.186 88 W CB 2.307 31.744 29.460 -0.037 0.000 1.453 88 W HN 0.483 nan 8.180 nan 0.000 0.575 89 D N 1.585 121.375 120.400 -1.016 0.000 2.575 89 D HA -0.042 4.598 4.640 -0.000 0.000 0.214 89 D C -0.015 175.546 176.300 -1.231 0.000 1.100 89 D CA -0.266 53.279 54.000 -0.758 0.000 0.790 89 D CB 1.464 42.010 40.800 -0.423 0.000 2.767 89 D HN 0.349 nan 8.370 nan 0.000 0.474 90 D N 1.171 121.211 120.400 -0.600 0.000 2.309 90 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 90 D C 1.630 177.732 176.300 -0.330 0.000 0.968 90 D CA 0.699 54.532 54.000 -0.280 0.000 0.882 90 D CB 0.356 41.149 40.800 -0.012 0.000 0.918 90 D HN 0.417 nan 8.370 nan 0.000 0.503 91 A N 0.977 123.556 122.820 -0.402 0.000 2.066 91 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 91 A C 2.265 179.659 177.584 -0.316 0.000 1.157 91 A CA 1.197 53.063 52.037 -0.286 0.000 0.670 91 A CB -0.114 18.744 19.000 -0.237 0.000 0.804 91 A HN 0.221 nan 8.150 nan 0.000 0.453 92 A N -0.360 122.130 122.820 -0.551 0.000 2.123 92 A HA 0.183 4.503 4.320 -0.000 0.000 0.214 92 A C 0.958 178.403 177.584 -0.232 0.000 1.152 92 A CA 0.582 52.342 52.037 -0.462 0.000 0.728 92 A CB -0.269 18.340 19.000 -0.653 0.000 0.814 92 A HN 0.437 nan 8.150 nan 0.000 0.464 93 E N 0.005 120.102 120.200 -0.172 0.000 2.765 93 E HA 0.235 4.585 4.350 -0.000 0.000 0.256 93 E C 1.205 177.866 176.600 0.101 0.000 0.935 93 E CA 1.156 57.662 56.400 0.176 0.000 0.954 93 E CB -0.440 29.373 29.700 0.189 0.000 0.908 93 E HN 0.916 nan 8.360 nan 0.000 0.500 94 G N 3.279 112.165 108.800 0.142 0.000 2.148 94 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 94 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 94 G C 0.234 175.162 174.900 0.047 0.000 0.981 94 G CA 0.311 45.462 45.100 0.084 0.000 0.670 94 G HN 0.589 nan 8.290 nan 0.000 0.528 95 S N 2.007 117.740 115.700 0.054 0.000 2.509 95 S HA 0.384 4.854 4.470 -0.000 0.000 0.287 95 S C 0.851 175.450 174.600 -0.001 0.000 1.248 95 S CA 0.321 58.530 58.200 0.015 0.000 1.089 95 S CB 0.643 63.862 63.200 0.031 0.000 0.900 95 S HN 0.701 nan 8.310 nan 0.000 0.496 96 D N 2.818 123.178 120.400 -0.066 0.000 2.380 96 D HA 0.256 4.896 4.640 -0.000 0.000 0.254 96 D C 1.263 177.451 176.300 -0.186 0.000 1.288 96 D CA -0.187 53.705 54.000 -0.181 0.000 1.008 96 D CB 0.165 40.827 40.800 -0.230 0.000 1.099 96 D HN 0.342 nan 8.370 nan 0.000 0.537 97 A N -0.457 122.150 122.820 -0.356 0.000 1.933 97 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 97 A C 2.225 179.753 177.584 -0.093 0.000 1.175 97 A CA 1.161 53.068 52.037 -0.216 0.000 0.628 97 A CB -0.712 18.103 19.000 -0.308 0.000 0.814 97 A HN 0.471 nan 8.150 nan 0.000 0.444 98 I N -0.389 120.127 120.570 -0.090 0.000 2.090 98 I HA -0.180 3.990 4.170 -0.000 0.000 0.236 98 I C 2.529 178.689 176.117 0.072 0.000 1.064 98 I CA 0.994 62.311 61.300 0.029 0.000 1.324 98 I CB -0.998 37.015 38.000 0.022 0.000 1.044 98 I HN 0.123 nan 8.210 nan 0.000 0.399 99 V N 0.399 120.313 119.914 0.000 0.000 2.250 99 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 99 V C 2.578 178.633 176.094 -0.065 0.000 1.060 99 V CA 2.059 64.333 62.300 -0.044 0.000 1.030 99 V CB -0.771 31.021 31.823 -0.052 0.000 0.643 99 V HN 0.287 nan 8.190 nan 0.000 0.445 100 V N 0.703 120.599 119.914 -0.030 0.000 2.380 100 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 100 V C 2.554 178.634 176.094 -0.023 0.000 1.063 100 V CA 2.167 64.462 62.300 -0.009 0.000 1.055 100 V CB -1.633 30.209 31.823 0.032 0.000 0.657 100 V HN 0.642 nan 8.190 nan 0.000 0.455 101 G N -0.228 108.575 108.800 0.005 0.000 2.511 101 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 101 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 101 G C 1.679 176.539 174.900 -0.066 0.000 1.218 101 G CA 0.970 46.102 45.100 0.054 0.000 0.788 101 G HN 0.339 nan 8.290 nan 0.000 0.560 102 R N 0.444 120.745 120.500 -0.331 0.000 2.134 102 R HA -0.137 4.203 4.340 -0.000 0.000 0.248 102 R C 2.614 178.651 176.300 -0.438 0.000 1.143 102 R CA 1.816 57.381 56.100 -0.891 0.000 0.957 102 R CB -0.595 29.175 30.300 -0.884 0.000 0.867 102 R HN 0.502 nan 8.270 nan 0.000 0.441 103 I N 0.546 120.968 120.570 -0.246 0.000 2.163 103 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 103 I C 2.543 178.589 176.117 -0.119 0.000 1.081 103 I CA 0.960 62.169 61.300 -0.153 0.000 1.353 103 I CB -0.363 37.586 38.000 -0.085 0.000 1.054 103 I HN 0.176 nan 8.210 nan 0.000 0.407 104 L N 0.360 121.528 121.223 -0.093 0.000 2.043 104 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 104 L C 2.688 179.491 176.870 -0.111 0.000 1.075 104 L CA 1.697 56.492 54.840 -0.075 0.000 0.752 104 L CB -0.797 41.233 42.059 -0.048 0.000 0.891 104 L HN 0.317 nan 8.230 nan 0.000 0.432 105 T N -1.028 113.442 114.554 -0.140 0.000 2.622 105 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 105 T C 1.755 176.362 174.700 -0.154 0.000 1.047 105 T CA 1.409 63.412 62.100 -0.162 0.000 1.159 105 T CB -0.185 68.592 68.868 -0.152 0.000 0.863 105 T HN 0.279 nan 8.240 nan 0.000 0.422 106 E N 0.710 120.822 120.200 -0.147 0.000 2.130 106 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 106 E C 2.429 178.977 176.600 -0.086 0.000 0.998 106 E CA 0.713 57.045 56.400 -0.113 0.000 0.806 106 E CB -0.798 28.830 29.700 -0.120 0.000 0.738 106 E HN 0.363 nan 8.360 nan 0.000 0.459 107 V N 1.418 121.282 119.914 -0.082 0.000 2.270 107 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 107 V C 2.467 178.520 176.094 -0.068 0.000 1.043 107 V CA 1.477 63.740 62.300 -0.061 0.000 1.014 107 V CB -0.564 31.229 31.823 -0.049 0.000 0.645 107 V HN 0.178 nan 8.190 nan 0.000 0.447 108 I N -0.033 120.477 120.570 -0.101 0.000 2.121 108 I HA -0.423 3.747 4.170 -0.000 0.000 0.243 108 I C 2.627 178.678 176.117 -0.109 0.000 1.047 108 I CA 2.159 63.376 61.300 -0.139 0.000 1.308 108 I CB -0.530 37.320 38.000 -0.251 0.000 1.015 108 I HN 0.310 nan 8.210 nan 0.000 0.410 109 K N 0.521 120.859 120.400 -0.102 0.000 2.063 109 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 109 K C 2.120 178.709 176.600 -0.019 0.000 1.048 109 K CA 1.433 57.690 56.287 -0.050 0.000 0.928 109 K CB -0.162 32.312 32.500 -0.044 0.000 0.713 109 K HN 0.324 nan 8.250 nan 0.000 0.442 110 K N 0.611 120.994 120.400 -0.028 0.000 2.097 110 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 110 K C 1.801 178.398 176.600 -0.005 0.000 1.050 110 K CA 0.920 57.198 56.287 -0.015 0.000 0.938 110 K CB 0.115 32.603 32.500 -0.021 0.000 0.718 110 K HN 0.163 nan 8.250 nan 0.000 0.442 111 E N 0.066 120.261 120.200 -0.009 0.000 2.371 111 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 111 E C 0.228 176.843 176.600 0.024 0.000 1.012 111 E CA 0.253 56.654 56.400 0.001 0.000 0.860 111 E CB 0.130 29.824 29.700 -0.010 0.000 0.811 111 E HN 0.238 nan 8.360 nan 0.000 0.502 112 A N 3.043 125.887 122.820 0.040 0.000 2.103 112 A HA -0.164 4.156 4.320 -0.000 0.000 0.269 112 A C -2.048 175.601 177.584 0.109 0.000 1.346 112 A CA 0.352 52.443 52.037 0.089 0.000 0.755 112 A CB -1.471 17.576 19.000 0.078 0.000 1.146 112 A HN 0.090 nan 8.150 nan 0.000 0.330 113 P HA 0.381 nan 4.420 nan 0.000 0.278 113 P C 0.188 177.616 177.300 0.213 0.000 1.266 113 P CA -0.349 62.826 63.100 0.125 0.000 0.807 113 P CB 0.859 32.599 31.700 0.067 0.000 1.094 114 D N -0.709 119.748 120.400 0.096 0.000 2.324 114 D HA 0.104 4.744 4.640 -0.000 0.000 0.212 114 D C 0.539 176.807 176.300 -0.054 0.000 0.984 114 D CA 1.152 55.173 54.000 0.035 0.000 0.885 114 D CB 0.333 41.161 40.800 0.046 0.000 0.996 114 D HN 0.215 nan 8.370 nan 0.000 0.505 115 M N 0.512 120.044 119.600 -0.113 0.000 2.619 115 M HA 0.370 4.849 4.480 -0.000 0.000 0.297 115 M C -0.952 175.247 176.300 -0.169 0.000 1.229 115 M CA -1.044 54.118 55.300 -0.229 0.000 0.860 115 M CB 2.849 35.055 32.600 -0.657 0.000 1.741 115 M HN -0.420 nan 8.290 nan 0.000 0.462 116 V N 2.812 122.667 119.914 -0.097 0.000 2.482 116 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 116 V C -1.269 174.837 176.094 0.020 0.000 1.026 116 V CA -0.598 61.647 62.300 -0.091 0.000 0.856 116 V CB 1.661 33.475 31.823 -0.016 0.000 1.001 116 V HN 0.584 nan 8.190 nan 0.000 0.424 117 F N 3.329 123.308 119.950 0.049 0.000 2.404 117 F HA 0.870 5.397 4.527 -0.000 0.000 0.339 117 F C 0.576 176.411 175.800 0.058 0.000 1.105 117 F CA -1.030 57.004 58.000 0.056 0.000 1.087 117 F CB 1.661 40.696 39.000 0.059 0.000 1.143 117 F HN 0.560 nan 8.300 nan 0.000 0.491 118 A N 1.233 124.212 122.820 0.264 0.000 2.486 118 A HA 0.867 5.187 4.320 -0.000 0.000 0.289 118 A C -0.191 177.487 177.584 0.158 0.000 1.176 118 A CA -0.435 51.701 52.037 0.165 0.000 0.757 118 A CB 0.982 20.044 19.000 0.103 0.000 1.337 118 A HN 0.877 nan 8.150 nan 0.000 0.423 119 G N -1.003 107.876 108.800 0.133 0.000 2.476 119 G HA2 0.455 4.415 3.960 -0.000 0.000 0.286 119 G HA3 0.455 4.415 3.960 -0.000 0.000 0.286 119 G C 0.842 175.688 174.900 -0.091 0.000 1.177 119 G CA 0.109 45.289 45.100 0.133 0.000 0.870 119 G HN 0.785 nan 8.290 nan 0.000 0.528 120 V N 0.598 120.392 119.914 -0.199 0.000 2.231 120 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 120 V C 1.489 177.299 176.094 -0.473 0.000 1.058 120 V CA 2.722 64.842 62.300 -0.300 0.000 1.022 120 V CB -0.895 30.827 31.823 -0.169 0.000 0.640 120 V HN 0.920 nan 8.190 nan 0.000 0.445 121 Q N -0.979 118.238 119.800 -0.972 0.000 2.943 121 Q HA 0.561 4.901 4.340 -0.000 0.000 0.328 121 Q C -1.045 174.440 176.000 -0.858 0.000 0.934 121 Q CA -0.546 54.782 55.803 -0.792 0.000 0.782 121 Q CB 1.994 30.298 28.738 -0.723 0.000 1.470 121 Q HN 0.289 nan 8.270 nan 0.000 0.503 122 S N -0.415 114.991 115.700 -0.490 0.000 2.454 122 S HA 0.312 4.782 4.470 -0.000 0.000 0.306 122 S C 0.632 175.163 174.600 -0.114 0.000 1.100 122 S CA -0.063 58.025 58.200 -0.186 0.000 1.087 122 S CB 1.547 64.690 63.200 -0.094 0.000 1.019 122 S HN 0.772 nan 8.310 nan 0.000 0.480 123 S N 2.682 118.491 115.700 0.182 0.000 2.372 123 S HA -0.315 4.155 4.470 -0.000 0.000 0.227 123 S C 1.382 175.991 174.600 0.015 0.000 1.044 123 S CA 1.920 60.239 58.200 0.198 0.000 1.050 123 S CB -1.164 62.178 63.200 0.236 0.000 0.901 123 S HN 0.924 nan 8.310 nan 0.000 0.447 124 D N 1.881 122.264 120.400 -0.028 0.000 2.088 124 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 124 D C 1.974 178.160 176.300 -0.189 0.000 0.983 124 D CA 1.372 55.316 54.000 -0.094 0.000 0.846 124 D CB -0.769 39.989 40.800 -0.069 0.000 0.992 124 D HN 0.282 nan 8.370 nan 0.000 0.448 125 Q N 0.101 119.719 119.800 -0.304 0.000 2.245 125 Q HA 0.223 4.563 4.340 -0.000 0.000 0.201 125 Q C 0.823 176.487 176.000 -0.561 0.000 0.955 125 Q CA 0.966 56.435 55.803 -0.557 0.000 0.870 125 Q CB -0.567 27.561 28.738 -1.016 0.000 0.945 125 Q HN 0.569 nan 8.270 nan 0.000 0.461 126 A N 0.870 123.435 122.820 -0.424 0.000 2.312 126 A HA -0.248 4.072 4.320 -0.000 0.000 0.286 126 A C 0.207 177.609 177.584 -0.305 0.000 1.425 126 A CA 0.820 52.653 52.037 -0.339 0.000 0.748 126 A CB -2.139 16.728 19.000 -0.220 0.000 1.126 126 A HN 0.488 nan 8.150 nan 0.000 0.368 127 Y N 0.231 120.464 120.300 -0.112 0.000 2.314 127 Y HA 0.281 4.831 4.550 -0.000 0.000 0.294 127 Y C 1.886 177.723 175.900 -0.104 0.000 1.119 127 Y CA 0.956 59.005 58.100 -0.086 0.000 1.179 127 Y CB 0.022 38.445 38.460 -0.063 0.000 1.025 127 Y HN 1.595 nan 8.280 nan 0.000 0.541 128 A N 0.531 123.340 122.820 -0.018 0.000 2.203 128 A HA -0.214 4.106 4.320 -0.000 0.000 0.279 128 A C 0.937 178.512 177.584 -0.015 0.000 1.396 128 A CA 1.075 53.063 52.037 -0.080 0.000 0.747 128 A CB -1.756 17.165 19.000 -0.132 0.000 1.151 128 A HN 0.450 nan 8.150 nan 0.000 0.345 129 S N -1.593 114.117 115.700 0.017 0.000 3.330 129 S HA 0.015 4.485 4.470 -0.000 0.000 0.259 129 S C 1.801 176.392 174.600 -0.015 0.000 1.095 129 S CA 0.658 58.857 58.200 -0.002 0.000 0.841 129 S CB -0.206 62.991 63.200 -0.006 0.000 0.890 129 S HN 0.859 nan 8.310 nan 0.000 0.446 130 T N 2.527 117.084 114.554 0.006 0.000 2.594 130 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 130 T C 1.937 176.639 174.700 0.002 0.000 1.070 130 T CA 2.065 64.169 62.100 0.008 0.000 1.166 130 T CB -1.033 67.854 68.868 0.031 0.000 0.862 130 T HN 0.542 nan 8.240 nan 0.000 0.436 131 G N 0.989 109.790 108.800 0.002 0.000 2.408 131 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 131 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 131 G C 1.425 176.322 174.900 -0.005 0.000 1.150 131 G CA 0.283 45.390 45.100 0.013 0.000 0.776 131 G HN 0.401 nan 8.290 nan 0.000 0.542 132 I N 1.256 121.805 120.570 -0.034 0.000 2.500 132 I HA -0.051 4.119 4.170 -0.000 0.000 0.252 132 I C 2.825 178.849 176.117 -0.156 0.000 1.142 132 I CA 1.097 62.334 61.300 -0.105 0.000 1.451 132 I CB -0.749 37.186 38.000 -0.109 0.000 1.093 132 I HN 0.238 nan 8.210 nan 0.000 0.430 133 S N 0.989 116.633 115.700 -0.093 0.000 2.370 133 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 133 S C 2.242 176.839 174.600 -0.005 0.000 1.033 133 S CA 1.446 59.599 58.200 -0.079 0.000 1.011 133 S CB -0.241 62.958 63.200 -0.001 0.000 0.852 133 S HN 0.222 nan 8.310 nan 0.000 0.457 134 V N 2.279 122.201 119.914 0.014 0.000 2.324 134 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 134 V C 2.859 178.914 176.094 -0.064 0.000 1.060 134 V CA 1.932 64.231 62.300 -0.003 0.000 1.042 134 V CB -1.497 30.297 31.823 -0.048 0.000 0.650 134 V HN 0.639 nan 8.190 nan 0.000 0.450 135 A N -0.648 122.125 122.820 -0.078 0.000 1.873 135 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 135 A C 2.569 180.103 177.584 -0.085 0.000 1.186 135 A CA 2.232 54.238 52.037 -0.050 0.000 0.616 135 A CB -0.896 18.034 19.000 -0.117 0.000 0.823 135 A HN 0.490 nan 8.150 nan 0.000 0.442 136 S N -1.502 114.074 115.700 -0.207 0.000 2.353 136 S HA -0.205 4.264 4.470 -0.000 0.000 0.222 136 S C 1.937 176.436 174.600 -0.168 0.000 1.035 136 S CA 1.820 59.888 58.200 -0.221 0.000 1.025 136 S CB -0.578 62.415 63.200 -0.344 0.000 0.902 136 S HN 0.614 nan 8.310 nan 0.000 0.440 137 Y N 1.160 121.408 120.300 -0.087 0.000 2.163 137 Y HA 0.068 4.618 4.550 -0.000 0.000 0.288 137 Y C 2.278 178.121 175.900 -0.095 0.000 1.136 137 Y CA 1.046 59.096 58.100 -0.082 0.000 1.147 137 Y CB -0.286 38.117 38.460 -0.095 0.000 0.987 137 Y HN 0.198 nan 8.280 nan 0.000 0.509 138 L N 0.513 121.724 121.223 -0.020 0.000 2.349 138 L HA -0.257 4.083 4.340 -0.000 0.000 0.220 138 L C 0.650 177.556 176.870 0.059 0.000 1.130 138 L CA 0.988 55.712 54.840 -0.193 0.000 0.791 138 L CB -0.682 40.951 42.059 -0.710 0.000 0.918 138 L HN 0.422 nan 8.230 nan 0.000 0.444 139 N N -0.571 118.200 118.700 0.118 0.000 2.699 139 N HA -0.239 4.501 4.740 -0.000 0.000 0.256 139 N C -1.116 174.631 175.510 0.395 0.000 0.993 139 N CA 0.385 53.557 53.050 0.204 0.000 0.759 139 N CB -0.715 37.864 38.487 0.153 0.000 0.906 139 N HN 0.173 nan 8.380 nan 0.000 0.541 140 W N 0.128 121.486 121.300 0.097 0.000 2.578 140 W HA 0.481 5.141 4.660 -0.000 0.000 0.346 140 W C -1.768 174.864 176.519 0.188 0.000 1.075 140 W CA -2.183 55.228 57.345 0.110 0.000 1.233 140 W CB 0.057 29.565 29.460 0.081 0.000 1.358 140 W HN 0.064 nan 8.180 nan 0.000 0.574 141 P HA -0.049 nan 4.420 nan 0.000 0.263 141 P C -0.456 176.953 177.300 0.181 0.000 1.175 141 P CA 1.061 64.207 63.100 0.077 0.000 0.761 141 P CB 0.217 31.915 31.700 -0.003 0.000 0.794 142 H N 0.883 120.012 119.070 0.098 0.000 2.928 142 H HA 0.863 5.419 4.556 -0.000 0.000 0.371 142 H C -1.508 173.862 175.328 0.070 0.000 1.186 142 H CA -1.498 54.609 56.048 0.098 0.000 1.134 142 H CB 1.830 31.647 29.762 0.092 0.000 1.824 142 H HN 0.453 nan 8.280 nan 0.000 0.554 143 A N 0.915 123.845 122.820 0.184 0.000 2.517 143 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 143 A C -1.354 176.304 177.584 0.124 0.000 1.050 143 A CA -0.198 51.907 52.037 0.114 0.000 0.694 143 A CB 1.663 20.707 19.000 0.075 0.000 1.277 143 A HN 1.095 nan 8.150 nan 0.000 0.400 144 A N 0.767 123.643 122.820 0.094 0.000 2.342 144 A HA 0.768 5.088 4.320 -0.000 0.000 0.323 144 A C 0.165 177.776 177.584 0.044 0.000 1.125 144 A CA 0.054 52.131 52.037 0.067 0.000 0.785 144 A CB 0.818 19.850 19.000 0.054 0.000 1.221 144 A HN 2.105 nan 8.150 nan 0.000 0.463 145 V N 1.297 121.233 119.914 0.036 0.000 6.074 145 V HA -0.183 3.937 4.120 -0.000 0.000 0.336 145 V C 0.327 176.436 176.094 0.026 0.000 0.354 145 V CA 0.372 62.690 62.300 0.030 0.000 0.713 145 V CB -2.625 29.211 31.823 0.022 0.000 0.397 145 V HN 0.897 nan 8.190 nan 0.000 1.484 146 V N 0.809 120.738 119.914 0.024 0.000 2.493 146 V HA 0.355 4.475 4.120 -0.000 0.000 0.292 146 V C 1.519 177.607 176.094 -0.010 0.000 1.016 146 V CA 1.509 63.814 62.300 0.009 0.000 1.097 146 V CB 1.193 33.014 31.823 -0.002 0.000 0.947 146 V HN 0.817 nan 8.190 nan 0.000 0.479 147 A N 4.182 126.996 122.820 -0.010 0.000 2.167 147 A HA 0.278 4.597 4.320 -0.000 0.000 0.208 147 A C 0.662 178.236 177.584 -0.016 0.000 1.198 147 A CA 0.339 52.364 52.037 -0.021 0.000 0.863 147 A CB 0.173 19.163 19.000 -0.017 0.000 0.904 147 A HN 0.786 nan 8.150 nan 0.000 0.484 148 D N -1.349 119.048 120.400 -0.006 0.000 2.879 148 D HA 0.522 5.162 4.640 -0.000 0.000 0.236 148 D C -1.511 174.797 176.300 0.014 0.000 1.171 148 D CA -0.265 53.737 54.000 0.004 0.000 0.868 148 D CB 1.803 42.610 40.800 0.011 0.000 1.598 148 D HN 0.059 nan 8.370 nan 0.000 0.497 149 L N 2.938 124.174 121.223 0.022 0.000 2.404 149 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 149 L C -1.522 175.405 176.870 0.095 0.000 0.980 149 L CA -0.330 54.544 54.840 0.057 0.000 0.836 149 L CB 1.764 43.840 42.059 0.028 0.000 1.238 149 L HN 0.374 nan 8.230 nan 0.000 0.408 150 Q N 5.789 125.658 119.800 0.114 0.000 2.466 150 Q HA 0.286 4.626 4.340 -0.000 0.000 0.242 150 Q C -1.720 174.391 176.000 0.184 0.000 1.046 150 Q CA -0.132 55.740 55.803 0.116 0.000 0.841 150 Q CB 1.661 30.442 28.738 0.070 0.000 1.193 150 Q HN 0.691 nan 8.270 nan 0.000 0.508 151 Y N 0.165 120.505 120.300 0.066 0.000 2.433 151 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 151 Y C -1.157 174.781 175.900 0.062 0.000 1.026 151 Y CA -0.585 57.558 58.100 0.072 0.000 1.037 151 Y CB 1.118 39.646 38.460 0.113 0.000 1.245 151 Y HN 0.370 nan 8.280 nan 0.000 0.443 152 K N 6.043 126.142 120.400 -0.501 0.000 2.274 152 K HA 0.634 4.954 4.320 -0.000 0.000 0.262 152 K C -3.130 173.045 176.600 -0.709 0.000 0.961 152 K CA -2.259 53.801 56.287 -0.377 0.000 0.833 152 K CB 0.792 33.177 32.500 -0.191 0.000 1.102 152 K HN 0.527 nan 8.250 nan 0.000 0.436 153 P HA -0.105 nan 4.420 nan 0.000 0.258 153 P C 1.068 178.285 177.300 -0.137 0.000 1.136 153 P CA 2.485 65.538 63.100 -0.078 0.000 0.761 153 P CB 0.337 32.067 31.700 0.050 0.000 0.724 154 G N 2.058 110.855 108.800 -0.005 0.000 2.166 154 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 154 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 154 G C 0.096 174.946 174.900 -0.083 0.000 0.986 154 G CA -0.106 44.988 45.100 -0.009 0.000 0.683 154 G HN 0.489 nan 8.290 nan 0.000 0.527 155 D N 0.244 120.502 120.400 -0.236 0.000 2.362 155 D HA 0.232 4.872 4.640 -0.000 0.000 0.242 155 D C 1.577 177.861 176.300 -0.026 0.000 1.132 155 D CA 0.183 54.079 54.000 -0.174 0.000 0.907 155 D CB 0.391 41.006 40.800 -0.308 0.000 1.195 155 D HN 0.513 nan 8.370 nan 0.000 0.429 156 N N -0.808 117.882 118.700 -0.017 0.000 2.203 156 N HA -0.031 4.709 4.740 -0.000 0.000 0.207 156 N C -0.275 175.243 175.510 0.012 0.000 1.130 156 N CA -0.404 52.649 53.050 0.006 0.000 0.861 156 N CB 0.732 39.206 38.487 -0.022 0.000 1.005 156 N HN -0.102 nan 8.380 nan 0.000 0.507 157 K N 0.260 120.674 120.400 0.023 0.000 2.340 157 K HA 0.860 5.180 4.320 -0.000 0.000 0.244 157 K C -0.915 175.744 176.600 0.097 0.000 0.973 157 K CA -0.566 55.746 56.287 0.042 0.000 0.828 157 K CB 2.292 34.801 32.500 0.016 0.000 1.226 157 K HN 0.378 nan 8.250 nan 0.000 0.437 158 A N 0.431 123.328 122.820 0.129 0.000 2.539 158 A HA 0.743 5.063 4.320 -0.000 0.000 0.296 158 A C -1.249 176.405 177.584 0.116 0.000 1.073 158 A CA -0.630 51.521 52.037 0.190 0.000 0.700 158 A CB 1.683 20.887 19.000 0.340 0.000 1.296 158 A HN 0.487 nan 8.150 nan 0.000 0.405 159 V N 2.575 122.551 119.914 0.102 0.000 2.370 159 V HA 0.526 4.646 4.120 -0.000 0.000 0.283 159 V C -0.163 175.972 176.094 0.068 0.000 1.023 159 V CA -0.166 62.174 62.300 0.066 0.000 0.857 159 V CB 0.567 32.417 31.823 0.046 0.000 0.985 159 V HN 0.824 nan 8.190 nan 0.000 0.443 160 I N 2.659 123.261 120.570 0.054 0.000 2.910 160 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 160 I C -0.229 175.906 176.117 0.030 0.000 1.043 160 I CA -0.982 60.346 61.300 0.045 0.000 1.053 160 I CB 1.838 39.866 38.000 0.048 0.000 1.242 160 I HN 0.433 nan 8.210 nan 0.000 0.452 161 R N 2.526 123.039 120.500 0.023 0.000 2.437 161 R HA 0.563 4.903 4.340 -0.000 0.000 0.310 161 R C -0.886 175.422 176.300 0.013 0.000 0.955 161 R CA -0.830 55.280 56.100 0.016 0.000 0.851 161 R CB 1.754 32.061 30.300 0.011 0.000 1.161 161 R HN 0.729 nan 8.270 nan 0.000 0.446 162 R N 1.672 122.180 120.500 0.014 0.000 2.407 162 R HA 0.264 4.604 4.340 -0.000 0.000 0.303 162 R C -0.734 175.572 176.300 0.009 0.000 0.981 162 R CA -0.668 55.441 56.100 0.014 0.000 0.905 162 R CB 1.690 32.001 30.300 0.019 0.000 1.099 162 R HN 0.563 nan 8.270 nan 0.000 0.459 163 E N 6.021 126.226 120.200 0.008 0.000 2.044 163 E HA 0.171 4.521 4.350 -0.000 0.000 0.282 163 E C -0.654 175.951 176.600 0.007 0.000 1.031 163 E CA -0.457 55.945 56.400 0.004 0.000 0.824 163 E CB 0.703 30.401 29.700 -0.002 0.000 1.076 163 E HN 0.551 nan 8.360 nan 0.000 0.395 164 L N 2.532 123.759 121.223 0.006 0.000 2.416 164 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 164 L C 0.302 177.175 176.870 0.005 0.000 1.065 164 L CA -1.211 53.633 54.840 0.007 0.000 0.798 164 L CB 0.366 42.429 42.059 0.006 0.000 1.267 164 L HN 0.407 nan 8.230 nan 0.000 0.467 165 E N 0.710 120.913 120.200 0.005 0.000 2.529 165 E HA 0.251 4.601 4.350 -0.000 0.000 0.259 165 E C 0.875 177.477 176.600 0.003 0.000 0.966 165 E CA 1.258 57.661 56.400 0.004 0.000 0.937 165 E CB 0.096 29.798 29.700 0.005 0.000 0.923 165 E HN 0.775 nan 8.360 nan 0.000 0.468 166 G N 1.776 110.577 108.800 0.002 0.000 2.299 166 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 166 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 166 G C 0.999 175.899 174.900 -0.001 0.000 1.027 166 G CA 0.255 45.355 45.100 0.001 0.000 0.619 166 G HN 1.448 nan 8.290 nan 0.000 0.513 167 G N -0.639 108.161 108.800 -0.001 0.000 2.545 167 G HA2 0.053 4.013 3.960 -0.000 0.000 0.195 167 G HA3 0.053 4.013 3.960 -0.000 0.000 0.195 167 G C 0.533 175.431 174.900 -0.002 0.000 1.009 167 G CA 0.786 45.884 45.100 -0.003 0.000 0.703 167 G HN 1.670 nan 8.290 nan 0.000 0.479 168 M N 2.820 122.420 119.600 0.000 0.000 2.260 168 M HA 0.536 5.016 4.480 -0.000 0.000 0.348 168 M C 0.072 176.373 176.300 0.002 0.000 1.342 168 M CA 0.344 55.644 55.300 0.001 0.000 1.040 168 M CB 0.224 32.825 32.600 0.002 0.000 1.810 168 M HN 0.236 nan 8.290 nan 0.000 0.453 169 L N 3.894 125.118 121.223 0.002 0.000 2.358 169 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 169 L C -0.311 176.562 176.870 0.005 0.000 1.032 169 L CA -0.884 53.958 54.840 0.003 0.000 0.805 169 L CB 1.447 43.508 42.059 0.003 0.000 1.253 169 L HN 0.685 nan 8.230 nan 0.000 0.452 170 Q N 1.107 120.911 119.800 0.007 0.000 2.321 170 Q HA 0.309 4.649 4.340 -0.000 0.000 0.270 170 Q C -1.249 174.757 176.000 0.010 0.000 1.032 170 Q CA -0.552 55.255 55.803 0.008 0.000 0.784 170 Q CB 2.280 31.023 28.738 0.008 0.000 1.264 170 Q HN 0.574 nan 8.270 nan 0.000 0.448 171 E N 1.401 121.607 120.200 0.010 0.000 2.366 171 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 171 E C -1.139 175.469 176.600 0.012 0.000 1.051 171 E CA -0.342 56.066 56.400 0.013 0.000 0.884 171 E CB 1.595 31.302 29.700 0.012 0.000 1.006 171 E HN 0.289 nan 8.360 nan 0.000 0.417 172 V N 2.682 122.606 119.914 0.016 0.000 2.711 172 V HA 0.112 4.232 4.120 -0.000 0.000 0.304 172 V C -0.610 175.496 176.094 0.019 0.000 1.097 172 V CA -0.767 61.540 62.300 0.013 0.000 0.906 172 V CB 1.959 33.789 31.823 0.011 0.000 1.015 172 V HN 0.653 nan 8.190 nan 0.000 0.427 173 E N 3.836 124.045 120.200 0.014 0.000 2.259 173 E HA 0.601 4.951 4.350 -0.000 0.000 0.281 173 E C -1.275 175.333 176.600 0.013 0.000 1.027 173 E CA -0.399 56.012 56.400 0.019 0.000 0.838 173 E CB 1.667 31.375 29.700 0.014 0.000 1.066 173 E HN 0.655 nan 8.360 nan 0.000 0.401 174 I N 4.220 124.804 120.570 0.025 0.000 2.498 174 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 174 I C -0.451 175.676 176.117 0.017 0.000 1.032 174 I CA -0.623 60.686 61.300 0.015 0.000 1.073 174 I CB 1.291 39.307 38.000 0.027 0.000 1.251 174 I HN 0.565 nan 8.210 nan 0.000 0.426 175 N N 5.660 124.353 118.700 -0.011 0.000 2.329 175 N HA 0.105 4.845 4.740 -0.000 0.000 0.237 175 N C -1.160 174.324 175.510 -0.044 0.000 1.258 175 N CA -0.004 53.028 53.050 -0.029 0.000 0.866 175 N CB 0.494 38.946 38.487 -0.059 0.000 1.102 175 N HN 0.432 nan 8.380 nan 0.000 0.440 176 C N 1.185 120.451 119.300 -0.056 0.000 2.498 176 C HA 0.598 5.058 4.460 -0.000 0.000 0.316 176 C C -1.199 173.663 174.990 -0.213 0.000 1.209 176 C CA -0.628 58.333 59.018 -0.094 0.000 1.518 176 C CB 1.155 28.955 27.740 0.100 0.000 2.147 176 C HN 0.618 nan 8.230 nan 0.000 0.483 177 P HA 0.614 nan 4.420 nan 0.000 0.271 177 P C -0.625 176.321 177.300 -0.590 0.000 1.216 177 P CA 0.147 62.844 63.100 -0.672 0.000 0.776 177 P CB 0.845 31.779 31.700 -1.276 0.000 0.881 178 A N 1.446 124.157 122.820 -0.182 0.000 2.469 178 A HA 0.738 5.058 4.320 -0.000 0.000 0.299 178 A C -0.635 177.177 177.584 0.379 0.000 1.098 178 A CA -0.402 51.716 52.037 0.134 0.000 0.737 178 A CB 1.277 20.321 19.000 0.074 0.000 1.312 178 A HN 0.405 nan 8.150 nan 0.000 0.414 179 V N 1.859 122.018 119.914 0.408 0.000 2.364 179 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 179 V C -0.425 175.824 176.094 0.258 0.000 1.036 179 V CA -0.044 62.434 62.300 0.297 0.000 0.880 179 V CB 0.560 32.519 31.823 0.227 0.000 0.991 179 V HN 0.622 nan 8.190 nan 0.000 0.460 180 L N 4.856 126.246 121.223 0.280 0.000 2.313 180 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 180 L C 0.489 177.484 176.870 0.208 0.000 1.013 180 L CA -0.460 54.527 54.840 0.245 0.000 0.816 180 L CB 2.139 44.371 42.059 0.288 0.000 1.236 180 L HN 0.719 nan 8.230 nan 0.000 0.419 181 T N 1.682 116.314 114.554 0.130 0.000 2.739 181 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 181 T C 0.073 174.812 174.700 0.066 0.000 0.929 181 T CA -0.689 61.465 62.100 0.090 0.000 1.014 181 T CB 0.071 68.965 68.868 0.043 0.000 0.914 181 T HN 0.207 nan 8.240 nan 0.000 0.509 182 I N 3.644 124.255 120.570 0.068 0.000 2.396 182 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 182 I C 0.590 176.791 176.117 0.139 0.000 1.056 182 I CA -0.252 61.068 61.300 0.032 0.000 1.365 182 I CB 0.427 38.403 38.000 -0.040 0.000 1.407 182 I HN 0.753 nan 8.210 nan 0.000 0.509 183 Q N 5.676 125.522 119.800 0.077 0.000 2.306 183 Q HA 0.366 4.706 4.340 -0.000 0.000 0.241 183 Q C -0.578 175.328 176.000 -0.157 0.000 0.948 183 Q CA -0.363 55.492 55.803 0.086 0.000 0.886 183 Q CB 0.951 29.709 28.738 0.034 0.000 1.227 183 Q HN 0.495 nan 8.270 nan 0.000 0.457 184 L N 2.546 123.555 121.223 -0.357 0.000 2.593 184 L HA 0.059 4.399 4.340 -0.000 0.000 0.287 184 L C 1.373 177.738 176.870 -0.842 0.000 1.243 184 L CA 1.141 55.355 54.840 -1.044 0.000 0.890 184 L CB -0.255 41.309 42.059 -0.826 0.000 1.134 184 L HN 1.054 nan 8.230 nan 0.000 0.502 185 G N 3.042 111.110 108.800 -1.219 0.000 2.155 185 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 185 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 185 G C 0.781 175.652 174.900 -0.049 0.000 0.983 185 G CA 0.551 45.474 45.100 -0.295 0.000 0.676 185 G HN 0.768 nan 8.290 nan 0.000 0.528 186 I N 0.497 121.046 120.570 -0.035 0.000 2.700 186 I HA 0.026 4.196 4.170 -0.000 0.000 0.261 186 I C 1.007 177.174 176.117 0.083 0.000 1.219 186 I CA 1.875 63.187 61.300 0.021 0.000 1.463 186 I CB -0.086 37.916 38.000 0.003 0.000 1.092 186 I HN 0.717 nan 8.210 nan 0.000 0.452 187 N N -0.844 117.972 118.700 0.193 0.000 3.449 187 N HA 0.282 5.022 4.740 -0.000 0.000 0.312 187 N C -1.756 173.854 175.510 0.167 0.000 1.557 187 N CA -1.017 52.117 53.050 0.140 0.000 0.864 187 N CB 0.548 39.084 38.487 0.082 0.000 1.799 187 N HN -0.225 nan 8.380 nan 0.000 0.554 188 K N -0.188 120.238 120.400 0.042 0.000 2.521 188 K HA 0.511 4.831 4.320 -0.000 0.000 0.248 188 K C -2.705 173.817 176.600 -0.130 0.000 0.978 188 K CA -1.247 55.022 56.287 -0.030 0.000 0.947 188 K CB 1.088 33.585 32.500 -0.004 0.000 1.165 188 K HN 0.487 nan 8.250 nan 0.000 0.445 205 I N 2.142 122.710 120.570 -0.003 0.000 2.517 205 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 205 I C 0.850 176.968 176.117 0.000 0.000 1.106 205 I CA -0.819 60.479 61.300 -0.003 0.000 1.402 205 I CB 0.734 38.729 38.000 -0.009 0.000 1.399 205 I HN 0.651 nan 8.210 nan 0.000 0.535 206 E N 5.093 125.294 120.200 0.002 0.000 2.152 206 E HA 0.344 4.694 4.350 -0.000 0.000 0.285 206 E C -0.509 176.097 176.600 0.009 0.000 1.043 206 E CA -0.418 55.985 56.400 0.005 0.000 0.839 206 E CB 0.872 30.575 29.700 0.004 0.000 1.069 206 E HN 0.644 nan 8.360 nan 0.000 0.399 207 E N 2.034 122.242 120.200 0.012 0.000 2.266 207 E HA 0.373 4.723 4.350 -0.000 0.000 0.277 207 E C -0.743 175.870 176.600 0.021 0.000 1.018 207 E CA -0.651 55.763 56.400 0.023 0.000 0.840 207 E CB 1.989 31.704 29.700 0.027 0.000 1.082 207 E HN 0.166 nan 8.360 nan 0.000 0.395 208 V N 2.373 122.304 119.914 0.029 0.000 2.623 208 V HA 0.185 4.305 4.120 -0.000 0.000 0.304 208 V C -0.097 176.009 176.094 0.020 0.000 1.054 208 V CA -0.619 61.691 62.300 0.017 0.000 0.882 208 V CB 1.995 33.823 31.823 0.009 0.000 1.002 208 V HN 0.831 nan 8.190 nan 0.000 0.424 209 S N 4.467 120.165 115.700 -0.003 0.000 2.730 209 S HA 0.641 5.111 4.470 -0.000 0.000 0.284 209 S C 0.848 175.420 174.600 -0.046 0.000 1.153 209 S CA -0.720 57.465 58.200 -0.023 0.000 0.995 209 S CB 1.367 64.548 63.200 -0.030 0.000 1.058 209 S HN 0.442 nan 8.310 nan 0.000 0.552 210 L N 0.827 122.002 121.223 -0.080 0.000 2.109 210 L HA 0.062 4.401 4.340 -0.000 0.000 0.207 210 L C 3.007 179.833 176.870 -0.073 0.000 1.086 210 L CA 1.441 56.226 54.840 -0.091 0.000 0.760 210 L CB -1.102 40.882 42.059 -0.125 0.000 0.910 210 L HN 0.919 nan 8.230 nan 0.000 0.437 211 A N 0.307 123.087 122.820 -0.066 0.000 1.892 211 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 211 A C 1.946 179.505 177.584 -0.042 0.000 1.188 211 A CA 2.232 54.238 52.037 -0.052 0.000 0.631 211 A CB -0.709 18.265 19.000 -0.045 0.000 0.822 211 A HN 0.393 nan 8.150 nan 0.000 0.447 212 D N 0.227 120.605 120.400 -0.037 0.000 2.126 212 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 212 D C 1.606 177.886 176.300 -0.034 0.000 1.001 212 D CA 1.828 55.810 54.000 -0.029 0.000 0.841 212 D CB -0.511 40.276 40.800 -0.022 0.000 0.949 212 D HN 0.736 nan 8.370 nan 0.000 0.446 213 I N -3.077 117.467 120.570 -0.043 0.000 3.838 213 I HA 0.375 4.545 4.170 -0.000 0.000 0.320 213 I C 0.794 176.876 176.117 -0.058 0.000 1.429 213 I CA 0.186 61.456 61.300 -0.050 0.000 1.223 213 I CB -0.417 37.549 38.000 -0.057 0.000 1.147 213 I HN 0.063 nan 8.210 nan 0.000 0.410 214 G N 1.933 110.702 108.800 -0.052 0.000 2.198 214 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 214 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 214 G C -0.163 174.698 174.900 -0.066 0.000 1.025 214 G CA 0.529 45.597 45.100 -0.053 0.000 0.769 214 G HN 0.527 nan 8.290 nan 0.000 0.507 215 L N -0.430 120.748 121.223 -0.075 0.000 2.286 215 L HA 0.887 5.227 4.340 -0.000 0.000 0.265 215 L C 0.654 177.473 176.870 -0.085 0.000 1.012 215 L CA -0.427 54.361 54.840 -0.088 0.000 0.818 215 L CB 2.196 44.190 42.059 -0.109 0.000 1.337 215 L HN 0.466 nan 8.230 nan 0.000 0.438 216 S N -1.095 114.550 115.700 -0.091 0.000 2.638 216 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 216 S C 0.444 174.984 174.600 -0.100 0.000 1.157 216 S CA -0.150 57.998 58.200 -0.088 0.000 0.826 216 S CB 1.456 64.615 63.200 -0.068 0.000 1.139 216 S HN 0.732 nan 8.310 nan 0.000 0.474 217 A N 1.543 124.305 122.820 -0.097 0.000 1.954 217 A HA -0.218 4.102 4.320 -0.000 0.000 0.222 217 A C 2.256 179.790 177.584 -0.083 0.000 1.199 217 A CA 3.036 55.014 52.037 -0.097 0.000 0.657 217 A CB -2.387 nan 19.000 nan 0.000 0.823 217 A HN 1.550 nan 8.150 nan 0.000 0.463 218 N N -0.499 118.159 118.700 -0.069 0.000 2.519 218 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 218 N C 1.219 176.692 175.510 -0.061 0.000 1.062 218 N CA 1.633 54.648 53.050 -0.057 0.000 0.910 218 N CB -0.499 nan 38.487 nan 0.000 0.958 218 N HN 0.644 nan 8.380 nan 0.000 0.445 219 D N -1.018 119.335 120.400 -0.078 0.000 2.469 219 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 219 D C 0.453 176.692 176.300 -0.101 0.000 1.135 219 D CA 0.461 54.409 54.000 -0.086 0.000 0.834 219 D CB 0.734 41.474 40.800 -0.101 0.000 1.009 219 D HN 0.533 nan 8.370 nan 0.000 0.507 220 V N -3.467 116.383 119.914 -0.106 0.000 3.158 220 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 220 V C 0.419 176.452 176.094 -0.101 0.000 1.181 220 V CA -0.192 62.038 62.300 -0.117 0.000 1.054 220 V CB 1.360 33.087 31.823 -0.161 0.000 1.085 220 V HN 0.233 nan 8.190 nan 0.000 0.446 221 G N -0.210 108.533 108.800 -0.095 0.000 2.796 221 G HA2 0.257 4.217 3.960 -0.000 0.000 0.571 221 G HA3 0.257 4.217 3.960 -0.000 0.000 0.571 221 G C 0.725 175.602 174.900 -0.038 0.000 1.370 221 G CA 0.123 45.182 45.100 -0.069 0.000 0.856 221 G HN 2.273 nan 8.290 nan 0.000 0.538 222 A N -0.705 122.104 122.820 -0.018 0.000 2.131 222 A HA 0.324 4.644 4.320 -0.000 0.000 0.220 222 A C 2.675 180.253 177.584 -0.011 0.000 1.158 222 A CA 2.934 54.968 52.037 -0.005 0.000 0.665 222 A CB -0.526 18.482 19.000 0.013 0.000 0.795 222 A HN 2.411 nan 8.150 nan 0.000 0.460 223 A N -1.728 121.081 122.820 -0.019 0.000 2.238 223 A HA 0.154 4.473 4.320 -0.000 0.000 0.210 223 A C 1.536 179.107 177.584 -0.021 0.000 1.179 223 A CA 0.420 52.447 52.037 -0.017 0.000 0.827 223 A CB 0.042 19.032 19.000 -0.017 0.000 0.856 223 A HN 0.362 nan 8.150 nan 0.000 0.488 224 Q N 0.260 120.043 119.800 -0.028 0.000 2.220 224 Q HA 0.275 4.615 4.340 -0.000 0.000 0.205 224 Q C -0.218 175.768 176.000 -0.023 0.000 0.865 224 Q CA 0.128 55.915 55.803 -0.027 0.000 0.960 224 Q CB 0.262 28.977 28.738 -0.039 0.000 1.097 224 Q HN 0.426 nan 8.270 nan 0.000 0.493 225 S N 0.800 116.485 115.700 -0.026 0.000 2.617 225 S HA 0.354 4.824 4.470 -0.000 0.000 0.283 225 S C 1.192 175.772 174.600 -0.033 0.000 1.189 225 S CA -0.510 57.668 58.200 -0.037 0.000 1.036 225 S CB 0.881 64.056 63.200 -0.041 0.000 1.014 225 S HN 0.128 nan 8.310 nan 0.000 0.522 226 M N 1.150 120.723 119.600 -0.045 0.000 2.558 226 M HA 0.193 4.673 4.480 -0.000 0.000 0.255 226 M C 0.945 177.227 176.300 -0.029 0.000 1.113 226 M CA 0.412 55.691 55.300 -0.035 0.000 1.097 226 M CB -1.909 30.668 32.600 -0.038 0.000 1.426 226 M HN 0.671 nan 8.290 nan 0.000 0.488 227 S N 1.608 117.288 115.700 -0.034 0.000 2.500 227 S HA 0.672 5.141 4.470 -0.000 0.000 0.301 227 S C -0.028 174.570 174.600 -0.003 0.000 1.092 227 S CA -0.892 57.300 58.200 -0.013 0.000 1.030 227 S CB 1.772 64.966 63.200 -0.009 0.000 1.031 227 S HN 0.325 nan 8.310 nan 0.000 0.483 228 R N 2.640 123.146 120.500 0.011 0.000 2.343 228 R HA 0.580 4.920 4.340 -0.000 0.000 0.320 228 R C -1.313 175.007 176.300 0.033 0.000 0.956 228 R CA -0.419 55.693 56.100 0.020 0.000 0.836 228 R CB 0.765 31.075 30.300 0.017 0.000 1.151 228 R HN 0.407 nan 8.270 nan 0.000 0.450 229 V N 6.712 126.651 119.914 0.042 0.000 2.458 229 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 229 V C 1.457 177.583 176.094 0.055 0.000 1.009 229 V CA 0.376 62.707 62.300 0.053 0.000 1.091 229 V CB 0.384 32.241 31.823 0.058 0.000 0.960 229 V HN 0.895 nan 8.190 nan 0.000 0.476 230 R N 3.690 124.227 120.500 0.063 0.000 2.051 230 R HA 0.105 4.445 4.340 -0.000 0.000 0.225 230 R C 0.649 177.000 176.300 0.086 0.000 1.155 230 R CA 1.027 57.168 56.100 0.068 0.000 0.945 230 R CB 0.057 30.400 30.300 0.073 0.000 0.840 230 R HN 0.813 nan 8.270 nan 0.000 0.432 231 R N 0.208 120.779 120.500 0.118 0.000 2.548 231 R HA 0.360 4.700 4.340 -0.000 0.000 0.280 231 R C -1.090 175.305 176.300 0.158 0.000 1.061 231 R CA -0.579 55.617 56.100 0.160 0.000 0.915 231 R CB 1.334 31.764 30.300 0.217 0.000 1.210 231 R HN -0.080 nan 8.270 nan 0.000 0.442 232 M N 3.639 123.309 119.600 0.117 0.000 2.249 232 M HA 0.390 4.870 4.480 -0.000 0.000 0.351 232 M C -0.997 175.402 176.300 0.164 0.000 1.180 232 M CA -0.643 54.687 55.300 0.051 0.000 1.127 232 M CB 0.889 33.509 32.600 0.034 0.000 1.546 232 M HN 0.766 nan 8.290 nan 0.000 0.461 233 Y N -0.245 120.100 120.300 0.075 0.000 2.638 233 Y HA 0.715 5.265 4.550 -0.000 0.000 0.335 233 Y C -1.422 174.534 175.900 0.093 0.000 1.155 233 Y CA -1.609 56.537 58.100 0.076 0.000 1.046 233 Y CB 0.775 39.265 38.460 0.049 0.000 1.303 233 Y HN 0.557 nan 8.280 nan 0.000 0.460 234 I N 4.534 125.274 120.570 0.284 0.000 2.312 234 I HA 0.353 4.522 4.170 -0.000 0.000 0.291 234 I C -2.038 174.236 176.117 0.261 0.000 1.031 234 I CA -1.707 59.713 61.300 0.201 0.000 1.293 234 I CB 0.717 38.775 38.000 0.098 0.000 1.403 234 I HN 0.470 nan 8.210 nan 0.000 0.484 235 P HA 0.202 nan 4.420 nan 0.000 0.276 235 P C -0.165 177.215 177.300 0.135 0.000 1.252 235 P CA -0.394 62.858 63.100 0.254 0.000 0.802 235 P CB 0.540 32.344 31.700 0.172 0.000 1.035 236 E N 1.812 122.073 120.200 0.103 0.000 1.939 236 E HA 0.031 4.381 4.350 -0.000 0.000 0.259 236 E C 0.080 176.711 176.600 0.052 0.000 1.259 236 E CA -0.004 56.429 56.400 0.055 0.000 0.971 236 E CB -0.948 28.773 29.700 0.035 0.000 1.055 236 E HN 0.307 nan 8.360 nan 0.000 0.420 237 K N 1.340 121.767 120.400 0.045 0.000 2.205 237 K HA 0.475 4.795 4.320 -0.000 0.000 0.279 237 K C 1.007 177.619 176.600 0.021 0.000 1.027 237 K CA -0.254 56.054 56.287 0.035 0.000 0.932 237 K CB 1.684 34.205 32.500 0.035 0.000 1.032 237 K HN 0.609 nan 8.250 nan 0.000 0.466 238 G N 2.264 111.074 108.800 0.018 0.000 2.614 238 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.229 238 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.229 238 G C -0.289 174.616 174.900 0.007 0.000 1.232 238 G CA -0.281 44.825 45.100 0.011 0.000 0.857 238 G HN 0.393 nan 8.290 nan 0.000 0.560 239 R N 0.716 121.218 120.500 0.003 0.000 2.393 239 R HA 0.545 4.885 4.340 -0.000 0.000 0.315 239 R C 0.505 176.803 176.300 -0.002 0.000 0.952 239 R CA -0.569 55.531 56.100 -0.000 0.000 0.842 239 R CB 1.268 31.566 30.300 -0.003 0.000 1.163 239 R HN 0.707 nan 8.270 nan 0.000 0.450 240 A N 1.826 124.644 122.820 -0.003 0.000 2.386 240 A HA 0.249 4.569 4.320 -0.000 0.000 0.246 240 A C -0.018 177.563 177.584 -0.006 0.000 1.089 240 A CA 0.089 52.123 52.037 -0.005 0.000 0.790 240 A CB 0.223 19.220 19.000 -0.007 0.000 1.042 240 A HN 0.560 nan 8.150 nan 0.000 0.497 241 T N 1.956 116.507 114.554 -0.006 0.000 2.997 241 T HA 0.451 4.801 4.350 -0.000 0.000 0.311 241 T C 0.406 175.102 174.700 -0.007 0.000 1.079 241 T CA 0.632 62.729 62.100 -0.005 0.000 0.982 241 T CB -0.510 68.355 68.868 -0.004 0.000 1.032 241 T HN 0.902 nan 8.240 nan 0.000 0.581 242 M N 4.014 123.609 119.600 -0.007 0.000 2.219 242 M HA 0.484 4.964 4.480 -0.000 0.000 0.353 242 M C 0.165 176.460 176.300 -0.007 0.000 1.304 242 M CA 0.048 55.343 55.300 -0.008 0.000 1.115 242 M CB -0.835 31.760 32.600 -0.009 0.000 1.664 242 M HN 0.662 nan 8.290 nan 0.000 0.459 243 I N 3.424 123.990 120.570 -0.007 0.000 2.291 243 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 243 I C 0.341 176.454 176.117 -0.006 0.000 1.050 243 I CA -0.396 60.901 61.300 -0.006 0.000 1.245 243 I CB 0.249 38.245 38.000 -0.006 0.000 1.405 243 I HN 0.820 nan 8.210 nan 0.000 0.478 244 E N 4.279 124.476 120.200 -0.006 0.000 2.283 244 E HA 0.707 5.057 4.350 -0.000 0.000 0.271 244 E C 0.420 177.018 176.600 -0.004 0.000 1.031 244 E CA -0.189 56.208 56.400 -0.006 0.000 0.868 244 E CB 1.766 31.462 29.700 -0.006 0.000 1.094 244 E HN 0.825 nan 8.360 nan 0.000 0.401 245 G N 0.789 109.586 108.800 -0.004 0.000 2.250 245 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.252 245 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.252 245 G C -0.337 174.561 174.900 -0.004 0.000 1.325 245 G CA -0.382 44.715 45.100 -0.004 0.000 1.091 245 G HN 0.630 nan 8.290 nan 0.000 0.476 246 T N -1.061 113.492 114.554 -0.003 0.000 2.881 246 T HA 0.610 4.960 4.350 -0.000 0.000 0.278 246 T C 1.764 176.462 174.700 -0.003 0.000 0.982 246 T CA -0.062 62.037 62.100 -0.003 0.000 0.989 246 T CB 1.037 69.904 68.868 -0.002 0.000 1.058 246 T HN 0.618 nan 8.240 nan 0.000 0.529 247 I N 1.184 121.753 120.570 -0.003 0.000 2.163 247 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 247 I C 3.295 179.411 176.117 -0.002 0.000 1.085 247 I CA 2.177 63.475 61.300 -0.003 0.000 1.347 247 I CB -2.100 35.898 38.000 -0.003 0.000 1.044 247 I HN 0.989 nan 8.210 nan 0.000 0.408 248 S N 1.378 117.077 115.700 -0.001 0.000 2.365 248 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 248 S C 1.935 176.535 174.600 -0.000 0.000 1.039 248 S CA 2.068 60.267 58.200 -0.001 0.000 1.033 248 S CB -0.492 62.708 63.200 -0.000 0.000 0.887 248 S HN 0.660 nan 8.310 nan 0.000 0.447 249 E N 0.527 120.726 120.200 -0.001 0.000 2.046 249 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 249 E C 2.151 178.751 176.600 -0.001 0.000 0.982 249 E CA 1.073 57.472 56.400 -0.000 0.000 0.800 249 E CB -0.614 29.085 29.700 -0.001 0.000 0.756 249 E HN 0.767 nan 8.360 nan 0.000 0.449 250 Q N 1.352 121.151 119.800 -0.002 0.000 2.012 250 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 250 Q C 2.444 178.443 176.000 -0.003 0.000 1.009 250 Q CA 2.462 58.263 55.803 -0.003 0.000 0.866 250 Q CB -0.536 28.199 28.738 -0.005 0.000 0.945 250 Q HN 0.427 nan 8.270 nan 0.000 0.414 251 A N 1.016 123.835 122.820 -0.002 0.000 1.903 251 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 251 A C 2.332 179.916 177.584 0.001 0.000 1.191 251 A CA 2.233 54.269 52.037 -0.001 0.000 0.638 251 A CB -1.262 17.738 19.000 -0.001 0.000 0.823 251 A HN 0.492 nan 8.150 nan 0.000 0.451 252 A N -0.815 122.006 122.820 0.002 0.000 1.883 252 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 252 A C 2.143 179.729 177.584 0.005 0.000 1.186 252 A CA 2.358 54.398 52.037 0.004 0.000 0.624 252 A CB -0.497 18.506 19.000 0.004 0.000 0.822 252 A HN 0.357 nan 8.150 nan 0.000 0.444 253 K N 0.146 120.548 120.400 0.003 0.000 2.074 253 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 253 K C 1.734 178.335 176.600 0.003 0.000 1.048 253 K CA 1.827 58.115 56.287 0.003 0.000 0.926 253 K CB -0.725 31.775 32.500 -0.000 0.000 0.713 253 K HN 0.607 nan 8.250 nan 0.000 0.444 254 I N 0.232 120.802 120.570 0.000 0.000 2.202 254 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 254 I C 2.784 178.904 176.117 0.006 0.000 1.091 254 I CA 1.320 62.619 61.300 -0.003 0.000 1.368 254 I CB -0.502 37.493 38.000 -0.008 0.000 1.058 254 I HN 0.080 nan 8.210 nan 0.000 0.410 255 I N 0.096 120.672 120.570 0.010 0.000 2.163 255 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 255 I C 2.470 178.603 176.117 0.026 0.000 1.085 255 I CA 2.077 63.389 61.300 0.019 0.000 1.347 255 I CB -1.362 36.648 38.000 0.016 0.000 1.044 255 I HN 0.295 nan 8.210 nan 0.000 0.408 256 Q N -0.036 119.776 119.800 0.021 0.000 2.112 256 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 256 Q C 2.357 178.377 176.000 0.034 0.000 0.987 256 Q CA 2.170 57.988 55.803 0.024 0.000 0.858 256 Q CB -0.398 28.350 28.738 0.017 0.000 0.905 256 Q HN 0.873 nan 8.270 nan 0.000 0.420 257 I N 0.520 121.107 120.570 0.028 0.000 2.252 257 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 257 I C 2.282 178.437 176.117 0.063 0.000 1.102 257 I CA 0.962 62.282 61.300 0.033 0.000 1.385 257 I CB -0.275 37.729 38.000 0.006 0.000 1.064 257 I HN 0.166 nan 8.210 nan 0.000 0.414 258 I N 1.320 121.924 120.570 0.057 0.000 2.194 258 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 258 I C 2.821 179.069 176.117 0.219 0.000 1.093 258 I CA 2.100 63.463 61.300 0.105 0.000 1.355 258 I CB -1.122 36.921 38.000 0.073 0.000 1.046 258 I HN 0.461 nan 8.210 nan 0.000 0.413 259 N N 0.716 119.496 118.700 0.133 0.000 2.333 259 N HA -0.085 4.655 4.740 -0.000 0.000 0.178 259 N C 1.966 177.531 175.510 0.091 0.000 1.018 259 N CA 1.147 54.260 53.050 0.104 0.000 0.882 259 N CB -0.871 37.649 38.487 0.055 0.000 0.984 259 N HN 0.529 nan 8.380 nan 0.000 0.434 260 E N -0.560 119.698 120.200 0.098 0.000 2.463 260 E HA 0.183 4.533 4.350 -0.000 0.000 0.201 260 E C 0.593 177.266 176.600 0.121 0.000 1.045 260 E CA 0.474 56.922 56.400 0.079 0.000 0.872 260 E CB -0.831 28.910 29.700 0.069 0.000 0.797 260 E HN 0.816 nan 8.360 nan 0.000 0.538 261 F N 0.000 119.950 119.950 -0.000 0.000 2.286 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 261 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 261 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574