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 3blw_1_K DATA FIRST_RESID 8 DATA SEQUENCE RTLPKKYGGR FTVTLIPGDG VGKEITDSVR TIFEAENIPI DWETINIXXX DATA SEQUENCE XXKEGVYEAV ESLKRNKIGL KGLWHTPADQ TGHGSLNVAL RKQLDIYANV DATA SEQUENCE ALFKSLKGVK TRIPDIDLIV IRENTEGEFS GLEHESVPGV VESLKVMTRP DATA SEQUENCE KTERIARFAF DFAKKYNRKS VTAVHKANIM KLGDGLFRNI ITEIGQKEYP DATA SEQUENCE DIDVSSIIVD NASMQAVAKP HQFDVLVTPS MYGTILGNIG AALIGGPGLV DATA SEQUENCE AGANFGRDYA VFEPGSRHVG LDIKGQNVAN PTAMILSSTL MLNHLGLNEY DATA SEQUENCE ATRISKAVHE TIAEGKHTTR DIGGSSSTTD FTNEIINKLS TM 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.327 176.300 0.045 0.000 0.893 8 R CA 0.000 56.121 56.100 0.034 0.000 0.921 8 R CB 0.000 30.325 30.300 0.041 0.000 0.687 9 T N -2.081 112.497 114.554 0.041 0.000 3.058 9 T HA 0.400 4.751 4.350 0.001 0.000 0.278 9 T C 0.268 175.003 174.700 0.058 0.000 0.974 9 T CA -0.228 61.900 62.100 0.047 0.000 0.893 9 T CB 0.185 69.069 68.868 0.028 0.000 1.138 9 T HN 0.070 nan 8.240 nan 0.000 0.529 10 L N 1.218 122.475 121.223 0.057 0.000 2.567 10 L HA 0.627 4.968 4.340 0.001 0.000 0.238 10 L C -2.462 174.471 176.870 0.105 0.000 1.168 10 L CA -2.563 52.325 54.840 0.078 0.000 0.817 10 L CB -0.319 41.778 42.059 0.063 0.000 1.409 10 L HN -0.138 nan 8.230 nan 0.000 0.502 11 P HA 0.143 nan 4.420 nan 0.000 0.281 11 P C -1.097 176.287 177.300 0.140 0.000 1.252 11 P CA -0.642 62.573 63.100 0.192 0.000 0.778 11 P CB 0.577 32.439 31.700 0.270 0.000 0.895 12 K N 3.064 123.507 120.400 0.072 0.000 2.472 12 K HA -0.075 4.245 4.320 0.001 0.000 0.269 12 K C -0.049 176.475 176.600 -0.127 0.000 1.056 12 K CA 1.224 57.468 56.287 -0.072 0.000 1.158 12 K CB -0.391 32.103 32.500 -0.010 0.000 0.821 12 K HN 0.344 nan 8.250 nan 0.000 0.486 13 K N 3.944 124.094 120.400 -0.417 0.000 2.571 13 K HA 0.255 4.576 4.320 0.001 0.000 0.252 13 K C -1.793 174.472 176.600 -0.557 0.000 0.956 13 K CA -0.583 55.430 56.287 -0.456 0.000 0.822 13 K CB 0.704 32.910 32.500 -0.490 0.000 1.286 13 K HN 0.526 nan 8.250 nan 0.000 0.439 14 Y N 1.373 121.588 120.300 -0.143 0.000 2.346 14 Y HA 0.307 4.858 4.550 0.001 0.000 0.332 14 Y C 0.704 176.534 175.900 -0.116 0.000 0.985 14 Y CA -0.701 57.339 58.100 -0.100 0.000 1.112 14 Y CB 2.473 40.897 38.460 -0.060 0.000 1.170 14 Y HN 0.905 nan 8.280 nan 0.000 0.447 15 G N 2.361 111.201 108.800 0.066 0.000 2.266 15 G HA2 -0.025 3.936 3.960 0.001 0.000 0.269 15 G HA3 -0.025 3.936 3.960 0.001 0.000 0.269 15 G C 1.079 175.942 174.900 -0.063 0.000 0.863 15 G CA 1.065 46.161 45.100 -0.006 0.000 1.268 15 G HN 1.689 nan 8.290 nan 0.000 0.426 16 G N -0.290 108.424 108.800 -0.143 0.000 2.184 16 G HA2 -0.305 3.656 3.960 0.001 0.000 0.264 16 G HA3 -0.305 3.656 3.960 0.001 0.000 0.264 16 G C 0.496 175.235 174.900 -0.268 0.000 0.975 16 G CA 0.787 45.768 45.100 -0.199 0.000 0.642 16 G HN 1.093 nan 8.290 nan 0.000 0.536 17 R N -0.152 120.207 120.500 -0.234 0.000 2.337 17 R HA 0.523 4.864 4.340 0.001 0.000 0.319 17 R C -0.456 175.720 176.300 -0.206 0.000 0.954 17 R CA -0.707 55.288 56.100 -0.175 0.000 0.840 17 R CB 0.691 30.955 30.300 -0.060 0.000 1.164 17 R HN 0.109 nan 8.270 nan 0.000 0.472 18 F N 0.850 120.746 119.950 -0.090 0.000 2.459 18 F HA 0.093 4.621 4.527 0.001 0.000 0.346 18 F C 1.249 176.995 175.800 -0.090 0.000 1.128 18 F CA 0.496 58.441 58.000 -0.091 0.000 1.268 18 F CB 0.914 39.859 39.000 -0.092 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.062 117.698 114.554 0.137 0.000 2.893 19 T HA 0.445 4.796 4.350 0.001 0.000 0.324 19 T C -0.376 174.389 174.700 0.108 0.000 1.082 19 T CA -0.474 61.678 62.100 0.088 0.000 0.983 19 T CB 0.530 69.456 68.868 0.097 0.000 1.005 19 T HN 0.220 nan 8.240 nan 0.000 0.475 20 V N 3.416 123.381 119.914 0.085 0.000 2.617 20 V HA 0.390 4.511 4.120 0.001 0.000 0.298 20 V C 0.805 177.042 176.094 0.239 0.000 1.048 20 V CA -0.614 61.779 62.300 0.154 0.000 0.964 20 V CB 1.868 33.779 31.823 0.147 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.240 119.912 114.554 0.197 0.000 2.869 21 T HA 0.461 4.812 4.350 0.001 0.000 0.295 21 T C -0.539 174.258 174.700 0.161 0.000 0.987 21 T CA -0.010 62.184 62.100 0.157 0.000 1.109 21 T CB 0.746 69.659 68.868 0.074 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.917 126.202 121.223 0.103 0.000 2.343 22 L HA 0.597 4.938 4.340 0.001 0.000 0.278 22 L C -1.110 175.695 176.870 -0.109 0.000 0.996 22 L CA -0.321 54.484 54.840 -0.057 0.000 0.831 22 L CB 0.922 42.878 42.059 -0.171 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.958 128.418 120.570 -0.184 0.000 2.502 23 I HA 0.297 4.468 4.170 0.001 0.000 0.276 23 I C -1.713 174.209 176.117 -0.325 0.000 1.057 23 I CA -1.546 59.614 61.300 -0.232 0.000 1.163 23 I CB 1.541 39.345 38.000 -0.327 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.069 nan 4.420 nan 0.000 0.214 24 P C 0.908 178.040 177.300 -0.280 0.000 1.163 24 P CA 1.264 64.219 63.100 -0.242 0.000 0.883 24 P CB 0.223 31.825 31.700 -0.165 0.000 0.788 25 G N -0.644 107.994 108.800 -0.271 0.000 2.693 25 G HA2 -0.151 3.810 3.960 0.001 0.000 0.226 25 G HA3 -0.151 3.810 3.960 0.001 0.000 0.226 25 G C -0.982 173.872 174.900 -0.076 0.000 1.354 25 G CA -0.294 44.605 45.100 -0.335 0.000 0.873 25 G HN 0.149 nan 8.290 nan 0.000 0.562 26 D N 0.869 121.288 120.400 0.032 0.000 2.387 26 D HA 0.572 5.212 4.640 0.001 0.000 0.251 26 D C 1.309 177.628 176.300 0.032 0.000 1.141 26 D CA 1.382 55.437 54.000 0.092 0.000 0.987 26 D CB 0.569 41.492 40.800 0.205 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.422 108.392 108.800 0.024 0.000 2.564 27 G HA2 -0.290 3.671 3.960 0.001 0.000 0.273 27 G HA3 -0.290 3.671 3.960 0.001 0.000 0.273 27 G C 1.081 175.972 174.900 -0.015 0.000 1.242 27 G CA 0.613 45.717 45.100 0.005 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.012 119.916 119.914 -0.017 0.000 3.330 28 V HA 0.244 4.365 4.120 0.001 0.000 0.273 28 V C 2.625 178.687 176.094 -0.052 0.000 1.179 28 V CA 2.217 64.498 62.300 -0.031 0.000 1.174 28 V CB -1.314 30.492 31.823 -0.028 0.000 0.794 28 V HN 2.107 nan 8.190 nan 0.000 0.527 29 G N 1.359 110.122 108.800 -0.062 0.000 2.586 29 G HA2 -0.440 3.521 3.960 0.001 0.000 0.218 29 G HA3 -0.440 3.521 3.960 0.001 0.000 0.218 29 G C 1.426 176.257 174.900 -0.115 0.000 1.216 29 G CA 1.433 46.470 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.215 121.560 120.400 -0.091 0.000 2.113 30 K HA -0.137 4.184 4.320 0.001 0.000 0.208 30 K C 2.381 178.925 176.600 -0.093 0.000 1.047 30 K CA 2.165 58.396 56.287 -0.092 0.000 0.928 30 K CB -0.391 32.073 32.500 -0.060 0.000 0.716 30 K HN 0.591 nan 8.250 nan 0.000 0.446 31 E N -0.102 120.055 120.200 -0.072 0.000 2.051 31 E HA -0.093 4.258 4.350 0.001 0.000 0.189 31 E C 2.209 178.765 176.600 -0.074 0.000 0.979 31 E CA 1.131 57.494 56.400 -0.061 0.000 0.803 31 E CB -0.261 29.416 29.700 -0.039 0.000 0.761 31 E HN 0.306 nan 8.360 nan 0.000 0.451 32 I N 1.860 122.382 120.570 -0.080 0.000 2.454 32 I HA -0.220 3.951 4.170 0.001 0.000 0.254 32 I C 1.827 177.863 176.117 -0.136 0.000 1.156 32 I CA 1.171 62.420 61.300 -0.084 0.000 1.433 32 I CB -0.077 37.877 38.000 -0.076 0.000 1.082 32 I HN 0.185 nan 8.210 nan 0.000 0.432 33 T N -0.861 113.584 114.554 -0.183 0.000 2.809 33 T HA -0.125 4.225 4.350 0.001 0.000 0.260 33 T C 1.505 176.028 174.700 -0.296 0.000 1.039 33 T CA 1.073 63.003 62.100 -0.283 0.000 1.141 33 T CB -0.427 68.249 68.868 -0.320 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.476 121.749 120.400 -0.212 0.000 2.133 34 D HA -0.149 4.492 4.640 0.001 0.000 0.192 34 D C 2.350 178.577 176.300 -0.121 0.000 1.001 34 D CA 1.616 55.520 54.000 -0.161 0.000 0.844 34 D CB -0.723 40.018 40.800 -0.098 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.051 115.594 115.700 -0.092 0.000 2.372 35 S HA -0.207 4.263 4.470 0.001 0.000 0.227 35 S C 2.156 176.712 174.600 -0.073 0.000 1.044 35 S CA 1.870 60.040 58.200 -0.050 0.000 1.050 35 S CB -0.470 62.722 63.200 -0.013 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.675 122.490 119.914 -0.165 0.000 2.295 36 V HA -0.145 3.976 4.120 0.001 0.000 0.246 36 V C 2.857 178.814 176.094 -0.227 0.000 1.049 36 V CA 2.102 64.244 62.300 -0.263 0.000 1.024 36 V CB -0.864 30.683 31.823 -0.461 0.000 0.648 36 V HN 0.471 nan 8.190 nan 0.000 0.447 37 R N 0.074 120.435 120.500 -0.232 0.000 2.112 37 R HA -0.207 4.133 4.340 0.001 0.000 0.242 37 R C 2.373 178.772 176.300 0.165 0.000 1.137 37 R CA 2.244 58.353 56.100 0.014 0.000 0.944 37 R CB -1.230 29.019 30.300 -0.085 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.768 116.365 114.554 0.071 0.000 2.684 38 T HA -0.115 4.235 4.350 0.001 0.000 0.267 38 T C 1.973 176.749 174.700 0.127 0.000 1.036 38 T CA 1.463 63.615 62.100 0.087 0.000 1.148 38 T CB -0.225 68.665 68.868 0.038 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.157 120.495 120.570 0.136 0.000 2.454 39 I HA -0.106 4.064 4.170 0.001 0.000 0.254 39 I C 1.996 178.305 176.117 0.320 0.000 1.156 39 I CA 1.075 62.484 61.300 0.182 0.000 1.433 39 I CB -0.389 37.714 38.000 0.171 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.726 121.728 119.950 0.087 0.000 2.149 40 F HA -0.135 4.393 4.527 0.001 0.000 0.294 40 F C 2.632 178.455 175.800 0.038 0.000 1.095 40 F CA 1.509 59.556 58.000 0.078 0.000 1.276 40 F CB -0.640 38.483 39.000 0.205 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.155 120.199 120.200 0.256 0.000 2.208 41 E HA -0.037 4.314 4.350 0.001 0.000 0.193 41 E C 1.985 178.639 176.600 0.090 0.000 0.988 41 E CA 0.978 57.459 56.400 0.135 0.000 0.828 41 E CB -0.472 29.312 29.700 0.139 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.953 123.835 122.820 0.102 0.000 2.119 42 A HA -0.099 4.222 4.320 0.001 0.000 0.217 42 A C 1.898 179.523 177.584 0.068 0.000 1.153 42 A CA 1.306 53.387 52.037 0.073 0.000 0.692 42 A CB -0.217 18.823 19.000 0.067 0.000 0.799 42 A HN 0.237 nan 8.150 nan 0.000 0.458 43 E N -0.683 119.561 120.200 0.075 0.000 2.498 43 E HA 0.092 4.443 4.350 0.001 0.000 0.203 43 E C 0.142 176.796 176.600 0.089 0.000 1.013 43 E CA -0.091 56.364 56.400 0.092 0.000 0.927 43 E CB -0.350 29.411 29.700 0.101 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.748 119.465 118.700 0.028 0.000 2.699 44 N HA -0.212 4.529 4.740 0.001 0.000 0.256 44 N C -1.111 174.333 175.510 -0.109 0.000 0.993 44 N CA 0.536 53.581 53.050 -0.008 0.000 0.759 44 N CB -1.089 37.417 38.487 0.032 0.000 0.906 44 N HN 0.323 nan 8.380 nan 0.000 0.541 45 I N 1.041 121.402 120.570 -0.348 0.000 2.471 45 I HA 0.112 4.283 4.170 0.001 0.000 0.286 45 I C -1.051 174.812 176.117 -0.422 0.000 1.079 45 I CA -1.617 59.239 61.300 -0.742 0.000 1.398 45 I CB 0.872 38.129 38.000 -1.238 0.000 1.403 45 I HN 0.118 nan 8.210 nan 0.000 0.530 46 P HA 0.027 nan 4.420 nan 0.000 0.286 46 P C -0.360 176.867 177.300 -0.121 0.000 1.577 46 P CA 0.502 63.516 63.100 -0.144 0.000 0.805 46 P CB -0.261 31.403 31.700 -0.060 0.000 1.706 47 I N -0.191 120.240 120.570 -0.231 0.000 2.530 47 I HA 0.472 4.642 4.170 0.001 0.000 0.297 47 I C -1.406 174.464 176.117 -0.411 0.000 1.011 47 I CA -0.917 60.227 61.300 -0.259 0.000 1.107 47 I CB 2.652 40.458 38.000 -0.324 0.000 1.285 47 I HN -0.270 nan 8.210 nan 0.000 0.436 48 D N 6.857 127.072 120.400 -0.309 0.000 2.308 48 D HA 0.306 4.947 4.640 0.001 0.000 0.242 48 D C -1.160 175.002 176.300 -0.230 0.000 1.059 48 D CA 0.318 54.163 54.000 -0.258 0.000 0.830 48 D CB 0.873 41.636 40.800 -0.062 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.289 122.630 121.300 0.069 0.000 2.304 49 W HA 0.203 4.864 4.660 0.001 0.000 0.313 49 W C 1.030 177.573 176.519 0.041 0.000 1.323 49 W CA -0.746 56.626 57.345 0.046 0.000 1.223 49 W CB 0.587 30.058 29.460 0.017 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.803 123.162 120.200 0.265 0.000 2.081 50 E HA 0.173 4.524 4.350 0.001 0.000 0.281 50 E C -0.535 176.160 176.600 0.158 0.000 0.986 50 E CA -0.288 56.216 56.400 0.173 0.000 0.796 50 E CB 0.922 30.696 29.700 0.123 0.000 1.085 50 E HN 0.324 nan 8.360 nan 0.000 0.398 51 T N 5.559 120.186 114.554 0.122 0.000 2.797 51 T HA 0.514 4.865 4.350 0.001 0.000 0.279 51 T C -0.163 174.565 174.700 0.046 0.000 0.991 51 T CA -0.854 61.285 62.100 0.065 0.000 0.979 51 T CB 0.529 69.415 68.868 0.031 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.235 122.827 120.570 0.037 0.000 2.646 52 I HA 0.706 4.877 4.170 0.001 0.000 0.299 52 I C -1.072 175.089 176.117 0.074 0.000 1.036 52 I CA -0.984 60.350 61.300 0.057 0.000 1.074 52 I CB 2.378 40.421 38.000 0.071 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.838 122.589 118.700 0.085 0.000 2.357 53 N HA 0.716 5.457 4.740 0.001 0.000 0.284 53 N C -1.085 174.483 175.510 0.098 0.000 1.236 53 N CA -0.232 52.881 53.050 0.105 0.000 0.774 53 N CB 2.863 41.390 38.487 0.066 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.155 120.250 120.200 -0.175 0.000 2.630 61 E HA 0.159 4.510 4.350 0.001 0.000 0.218 61 E C 0.874 177.424 176.600 -0.083 0.000 0.977 61 E CA 0.304 56.615 56.400 -0.148 0.000 1.038 61 E CB 1.497 31.134 29.700 -0.105 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.694 110.448 108.800 -0.076 0.000 2.882 62 G HA2 -0.126 3.835 3.960 0.001 0.000 0.206 62 G HA3 -0.126 3.835 3.960 0.001 0.000 0.206 62 G C 1.439 176.331 174.900 -0.014 0.000 1.155 62 G CA 0.126 45.236 45.100 0.016 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.091 119.921 119.914 -0.140 0.000 2.828 63 V HA -0.231 3.890 4.120 0.001 0.000 0.260 63 V C 2.006 178.086 176.094 -0.023 0.000 1.101 63 V CA 1.964 64.152 62.300 -0.186 0.000 1.123 63 V CB -0.613 31.015 31.823 -0.326 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.382 121.628 120.300 -0.090 0.000 2.097 64 Y HA -0.221 4.330 4.550 0.001 0.000 0.282 64 Y C 2.475 178.359 175.900 -0.026 0.000 1.152 64 Y CA 2.455 60.525 58.100 -0.051 0.000 1.136 64 Y CB -0.154 38.278 38.460 -0.047 0.000 0.975 64 Y HN 0.387 nan 8.280 nan 0.000 0.498 65 E N 0.139 120.297 120.200 -0.070 0.000 2.204 65 E HA -0.157 4.193 4.350 0.001 0.000 0.194 65 E C 2.278 178.809 176.600 -0.115 0.000 0.989 65 E CA 0.647 56.952 56.400 -0.158 0.000 0.824 65 E CB -0.194 29.521 29.700 0.024 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.030 123.832 122.820 -0.029 0.000 1.873 66 A HA -0.116 4.205 4.320 0.001 0.000 0.215 66 A C 2.511 180.058 177.584 -0.062 0.000 1.186 66 A CA 0.941 52.996 52.037 0.030 0.000 0.616 66 A CB -0.645 18.480 19.000 0.208 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.019 119.828 119.914 -0.111 0.000 2.255 67 V HA -0.258 3.862 4.120 0.001 0.000 0.247 67 V C 2.651 178.597 176.094 -0.247 0.000 1.051 67 V CA 2.535 64.731 62.300 -0.174 0.000 1.018 67 V CB -0.718 31.017 31.823 -0.147 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.010 120.006 120.200 -0.340 0.000 2.085 68 E HA -0.193 4.158 4.350 0.001 0.000 0.194 68 E C 2.481 178.966 176.600 -0.192 0.000 0.994 68 E CA 1.638 57.840 56.400 -0.331 0.000 0.801 68 E CB -0.532 28.839 29.700 -0.548 0.000 0.743 68 E HN 0.535 nan 8.360 nan 0.000 0.453 69 S N -0.562 115.046 115.700 -0.153 0.000 2.343 69 S HA -0.138 4.333 4.470 0.001 0.000 0.219 69 S C 2.014 176.571 174.600 -0.071 0.000 1.033 69 S CA 1.314 59.471 58.200 -0.073 0.000 1.014 69 S CB -0.448 62.732 63.200 -0.032 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.757 121.910 121.223 -0.116 0.000 2.127 70 L HA -0.112 4.229 4.340 0.001 0.000 0.211 70 L C 2.696 179.423 176.870 -0.237 0.000 1.089 70 L CA 1.453 56.201 54.840 -0.152 0.000 0.757 70 L CB -0.335 41.594 42.059 -0.217 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.602 119.624 120.400 -0.289 0.000 2.148 71 K HA -0.127 4.194 4.320 0.001 0.000 0.204 71 K C 2.198 178.816 176.600 0.030 0.000 1.050 71 K CA 1.021 57.186 56.287 -0.203 0.000 0.942 71 K CB 0.066 32.474 32.500 -0.152 0.000 0.724 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 R N 0.288 120.792 120.500 0.006 0.000 2.055 72 R HA -0.001 4.339 4.340 0.001 0.000 0.228 72 R C 1.741 178.086 176.300 0.076 0.000 1.143 72 R CA 1.337 57.467 56.100 0.050 0.000 0.945 72 R CB -0.298 30.025 30.300 0.039 0.000 0.841 72 R HN 0.180 nan 8.270 nan 0.000 0.429 73 N N 0.388 119.129 118.700 0.068 0.000 2.416 73 N HA -0.048 4.693 4.740 0.001 0.000 0.177 73 N C 0.411 176.005 175.510 0.140 0.000 1.036 73 N CA 0.489 53.596 53.050 0.095 0.000 0.901 73 N CB 0.214 38.757 38.487 0.093 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.673 119.829 120.400 0.170 0.000 3.495 74 K HA -0.186 4.135 4.320 0.001 0.000 0.288 74 K C 0.130 176.875 176.600 0.242 0.000 0.908 74 K CA 1.121 57.586 56.287 0.296 0.000 1.231 74 K CB -1.309 31.355 32.500 0.274 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.230 120.909 120.570 0.183 0.000 2.689 75 I HA 0.592 4.763 4.170 0.001 0.000 0.299 75 I C 0.481 176.690 176.117 0.154 0.000 1.059 75 I CA -0.580 60.832 61.300 0.187 0.000 1.055 75 I CB 2.358 40.493 38.000 0.225 0.000 1.243 75 I HN 0.189 nan 8.210 nan 0.000 0.425 76 G N 5.164 114.061 108.800 0.160 0.000 2.690 76 G HA2 0.646 4.607 3.960 0.001 0.000 0.291 76 G HA3 0.646 4.607 3.960 0.001 0.000 0.291 76 G C -2.044 172.955 174.900 0.165 0.000 1.403 76 G CA -0.402 44.774 45.100 0.126 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.073 122.349 121.223 0.088 0.000 2.439 77 L HA 0.711 5.051 4.340 0.001 0.000 0.270 77 L C -0.934 175.863 176.870 -0.122 0.000 0.972 77 L CA -0.707 54.145 54.840 0.020 0.000 0.836 77 L CB 1.677 43.740 42.059 0.008 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.696 123.001 120.400 -0.158 0.000 2.512 78 K HA 0.797 5.118 4.320 0.001 0.000 0.263 78 K C -0.476 175.965 176.600 -0.265 0.000 0.966 78 K CA -0.732 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.135 34.428 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.012 109.618 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.373 3.960 0.001 0.000 0.248 79 G HA3 0.412 4.373 3.960 0.001 0.000 0.248 79 G C -0.882 173.830 174.900 -0.315 0.000 1.422 79 G CA -0.888 44.052 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.226 120.861 121.223 -0.226 0.000 2.331 80 L HA 0.447 4.788 4.340 0.001 0.000 0.275 80 L C -0.411 176.385 176.870 -0.122 0.000 1.022 80 L CA -0.783 53.961 54.840 -0.161 0.000 0.812 80 L CB 1.554 43.585 42.059 -0.047 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.801 122.103 121.300 0.004 0.000 2.213 81 W HA 0.231 4.892 4.660 0.001 0.000 0.356 81 W C 0.233 176.799 176.519 0.078 0.000 1.273 81 W CA -0.328 57.037 57.345 0.033 0.000 1.391 81 W CB 0.695 30.161 29.460 0.010 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.248 119.000 119.070 0.296 0.000 2.481 82 H HA 0.396 4.953 4.556 0.001 0.000 0.339 82 H C -0.810 174.623 175.328 0.175 0.000 1.131 82 H CA 0.395 56.548 56.048 0.175 0.000 1.301 82 H CB 1.066 30.906 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.754 120.897 114.554 -0.686 0.000 2.841 83 T HA 0.305 4.656 4.350 0.001 0.000 0.285 83 T C -2.560 171.761 174.700 -0.632 0.000 0.991 83 T CA -1.324 60.506 62.100 -0.451 0.000 0.966 83 T CB 1.365 70.094 68.868 -0.232 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.391 nan 4.420 nan 0.000 0.270 84 P C 0.091 177.270 177.300 -0.201 0.000 1.223 84 P CA -0.431 62.515 63.100 -0.258 0.000 0.785 84 P CB 0.561 32.061 31.700 -0.334 0.000 0.923 85 A N 0.823 123.573 122.820 -0.116 0.000 2.324 85 A HA 0.083 4.404 4.320 0.001 0.000 0.220 85 A C 0.649 178.185 177.584 -0.080 0.000 1.209 85 A CA -0.063 51.918 52.037 -0.094 0.000 0.918 85 A CB -0.462 18.502 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.660 119.694 120.400 -0.078 0.000 2.371 86 D HA 0.022 4.662 4.640 0.001 0.000 0.242 86 D C 0.095 176.350 176.300 -0.075 0.000 1.218 86 D CA -0.307 53.654 54.000 -0.064 0.000 0.945 86 D CB 0.675 41.443 40.800 -0.053 0.000 1.137 86 D HN 0.035 nan 8.370 nan 0.000 0.464 87 Q N -0.192 119.573 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.285 4.340 0.001 0.000 0.199 87 Q C 1.699 177.666 176.000 -0.055 0.000 0.966 87 Q CA 1.386 57.157 55.803 -0.053 0.000 0.845 87 Q CB -0.402 28.313 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.477 113.045 114.554 -0.053 0.000 3.206 88 T HA 0.367 4.718 4.350 0.001 0.000 0.253 88 T C 0.796 175.455 174.700 -0.069 0.000 1.042 88 T CA 0.035 62.106 62.100 -0.048 0.000 0.931 88 T CB 0.028 68.876 68.868 -0.033 0.000 1.029 88 T HN 0.137 nan 8.240 nan 0.000 0.564 89 G N 1.371 110.103 108.800 -0.115 0.000 2.606 89 G HA2 0.336 4.296 3.960 0.001 0.000 0.252 89 G HA3 0.336 4.296 3.960 0.001 0.000 0.252 89 G C 0.593 175.375 174.900 -0.198 0.000 1.206 89 G CA -0.509 44.458 45.100 -0.222 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.099 117.932 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.955 4.556 0.001 0.000 0.286 90 H C 1.205 176.478 175.328 -0.091 0.000 1.017 90 H CA -0.047 55.955 56.048 -0.077 0.000 1.322 90 H CB -0.236 29.473 29.762 -0.089 0.000 1.426 90 H HN 1.218 nan 8.280 nan 0.000 0.546 91 G N -0.406 108.419 108.800 0.042 0.000 2.697 91 G HA2 -0.206 3.754 3.960 0.001 0.000 0.686 91 G HA3 -0.206 3.754 3.960 0.001 0.000 0.686 91 G C 0.734 175.675 174.900 0.067 0.000 1.179 91 G CA 0.145 45.252 45.100 0.011 0.000 0.765 91 G HN 0.508 nan 8.290 nan 0.000 0.649 92 S N 0.816 116.494 115.700 -0.036 0.000 2.426 92 S HA -0.299 4.172 4.470 0.001 0.000 0.259 92 S C 2.591 177.194 174.600 0.005 0.000 1.096 92 S CA 4.104 62.288 58.200 -0.027 0.000 1.219 92 S CB -0.600 62.555 63.200 -0.074 0.000 1.124 92 S HN 2.664 nan 8.310 nan 0.000 0.436 93 L N -0.849 120.350 121.223 -0.041 0.000 4.914 93 L HA -0.244 4.097 4.340 0.001 0.000 0.443 93 L C 0.719 177.617 176.870 0.047 0.000 1.095 93 L CA 2.151 56.916 54.840 -0.125 0.000 0.975 93 L CB -2.774 39.051 42.059 -0.390 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.695 119.511 118.700 0.192 0.000 2.220 94 N HA 0.053 4.794 4.740 0.001 0.000 0.182 94 N C 1.955 177.561 175.510 0.159 0.000 1.023 94 N CA 2.069 55.291 53.050 0.288 0.000 0.856 94 N CB -0.140 38.472 38.487 0.210 0.000 0.997 94 N HN 0.685 nan 8.380 nan 0.000 0.429 95 V N -0.391 119.583 119.914 0.100 0.000 2.427 95 V HA 0.038 4.159 4.120 0.001 0.000 0.248 95 V C 2.355 178.489 176.094 0.066 0.000 1.051 95 V CA 1.644 64.002 62.300 0.097 0.000 1.048 95 V CB -1.165 30.707 31.823 0.082 0.000 0.666 95 V HN 0.148 nan 8.190 nan 0.000 0.456 96 A N 0.948 123.787 122.820 0.032 0.000 1.892 96 A HA -0.219 4.102 4.320 0.001 0.000 0.218 96 A C 2.224 179.828 177.584 0.033 0.000 1.188 96 A CA 2.463 54.507 52.037 0.012 0.000 0.631 96 A CB -0.880 18.096 19.000 -0.040 0.000 0.822 96 A HN 0.663 nan 8.150 nan 0.000 0.447 97 L N -0.228 121.037 121.223 0.069 0.000 2.012 97 L HA -0.195 4.146 4.340 0.001 0.000 0.210 97 L C 2.538 179.437 176.870 0.049 0.000 1.073 97 L CA 2.293 57.185 54.840 0.086 0.000 0.748 97 L CB -0.498 41.684 42.059 0.205 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 R N -0.645 119.887 120.500 0.053 0.000 2.066 98 R HA -0.123 4.218 4.340 0.001 0.000 0.232 98 R C 2.319 178.653 176.300 0.057 0.000 1.131 98 R CA 1.586 57.707 56.100 0.034 0.000 0.955 98 R CB -0.369 29.946 30.300 0.026 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.738 121.176 120.400 0.064 0.000 2.063 99 K HA -0.181 4.140 4.320 0.001 0.000 0.208 99 K C 2.121 178.762 176.600 0.069 0.000 1.048 99 K CA 1.464 57.793 56.287 0.069 0.000 0.928 99 K CB 0.014 32.550 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.067 119.765 119.800 0.054 0.000 2.378 100 Q HA 0.008 4.349 4.340 0.001 0.000 0.205 100 Q C 1.325 177.363 176.000 0.064 0.000 0.954 100 Q CA 0.616 56.449 55.803 0.050 0.000 0.901 100 Q CB 0.326 29.082 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.345 120.923 121.223 0.075 0.000 2.766 101 L HA 0.130 4.470 4.340 0.001 0.000 0.242 101 L C -0.049 176.976 176.870 0.258 0.000 1.136 101 L CA -0.258 54.671 54.840 0.147 0.000 0.933 101 L CB 0.486 42.554 42.059 0.015 0.000 1.241 101 L HN 0.081 nan 8.230 nan 0.000 0.522 102 D N 1.839 122.344 120.400 0.175 0.000 2.737 102 D HA -0.217 4.424 4.640 0.001 0.000 0.233 102 D C 0.278 176.711 176.300 0.221 0.000 1.155 102 D CA 0.632 54.748 54.000 0.195 0.000 0.667 102 D CB -0.748 40.167 40.800 0.192 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.301 121.943 120.570 0.120 0.000 2.352 103 I HA -0.038 4.133 4.170 0.001 0.000 0.303 103 I C 1.565 177.622 176.117 -0.100 0.000 1.194 103 I CA -0.376 60.905 61.300 -0.030 0.000 1.518 103 I CB -0.720 37.233 38.000 -0.079 0.000 1.489 103 I HN 0.118 nan 8.210 nan 0.000 0.702 104 Y N 3.229 123.484 120.300 -0.075 0.000 2.523 104 Y HA 0.543 5.094 4.550 0.001 0.000 0.279 104 Y C 0.859 176.635 175.900 -0.206 0.000 1.139 104 Y CA -0.556 57.480 58.100 -0.106 0.000 1.296 104 Y CB -0.016 38.401 38.460 -0.072 0.000 1.045 104 Y HN 0.403 nan 8.280 nan 0.000 0.538 105 A N 1.492 123.880 122.820 -0.720 0.000 2.304 105 A HA 0.456 4.776 4.320 0.001 0.000 0.314 105 A C -1.257 176.028 177.584 -0.497 0.000 1.187 105 A CA -0.772 50.819 52.037 -0.744 0.000 0.810 105 A CB 0.284 18.287 19.000 -1.662 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.686 120.190 118.700 -0.327 0.000 2.421 106 N HA 0.551 5.291 4.740 0.001 0.000 0.285 106 N C -1.256 174.153 175.510 -0.169 0.000 1.027 106 N CA -0.241 52.671 53.050 -0.230 0.000 0.918 106 N CB 1.423 39.798 38.487 -0.186 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.088 121.933 119.914 -0.116 0.000 2.448 107 V HA 0.786 4.906 4.120 0.001 0.000 0.295 107 V C -0.284 175.731 176.094 -0.133 0.000 1.025 107 V CA -0.828 61.401 62.300 -0.118 0.000 0.859 107 V CB 1.025 32.809 31.823 -0.065 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.858 128.573 122.820 -0.175 0.000 2.342 108 A HA 0.900 5.221 4.320 0.001 0.000 0.323 108 A C -0.936 176.352 177.584 -0.492 0.000 1.125 108 A CA -0.563 51.265 52.037 -0.347 0.000 0.785 108 A CB 1.037 19.828 19.000 -0.347 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.563 123.449 121.223 -0.561 0.000 2.295 109 L HA 0.411 4.752 4.340 0.001 0.000 0.281 109 L C -1.393 175.186 176.870 -0.484 0.000 1.018 109 L CA -0.040 54.578 54.840 -0.371 0.000 0.841 109 L CB 0.599 42.578 42.059 -0.132 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.171 123.146 119.950 0.041 0.000 2.329 110 F HA 0.380 4.908 4.527 0.001 0.000 0.362 110 F C 0.436 176.267 175.800 0.051 0.000 1.113 110 F CA -0.501 57.522 58.000 0.037 0.000 1.212 110 F CB 0.706 39.719 39.000 0.021 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.451 122.949 120.400 0.163 0.000 2.413 111 K HA 0.428 4.748 4.320 0.001 0.000 0.257 111 K C -0.178 176.505 176.600 0.138 0.000 0.946 111 K CA -0.559 55.818 56.287 0.149 0.000 0.823 111 K CB 1.273 33.854 32.500 0.134 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.737 119.515 115.700 0.129 0.000 2.584 112 S HA 0.285 4.756 4.470 0.001 0.000 0.270 112 S C 0.192 174.855 174.600 0.105 0.000 1.346 112 S CA -0.623 57.640 58.200 0.104 0.000 1.018 112 S CB 0.544 63.800 63.200 0.094 0.000 0.899 112 S HN 0.495 nan 8.310 nan 0.000 0.542 113 L N 1.299 122.565 121.223 0.071 0.000 2.342 113 L HA 0.475 4.815 4.340 0.001 0.000 0.271 113 L C 1.414 178.322 176.870 0.064 0.000 1.008 113 L CA -0.932 53.943 54.840 0.058 0.000 0.818 113 L CB 1.499 43.539 42.059 -0.031 0.000 1.296 113 L HN 0.775 nan 8.230 nan 0.000 0.427 114 K N 1.941 122.394 120.400 0.087 0.000 2.009 114 K HA -0.118 4.203 4.320 0.001 0.000 0.210 114 K C 1.351 177.986 176.600 0.058 0.000 1.049 114 K CA 1.700 58.034 56.287 0.079 0.000 0.929 114 K CB -0.137 32.419 32.500 0.093 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.196 109.027 108.800 0.052 0.000 3.424 115 G HA2 0.240 4.201 3.960 0.001 0.000 0.263 115 G HA3 0.240 4.201 3.960 0.001 0.000 0.263 115 G C -0.814 174.104 174.900 0.030 0.000 1.310 115 G CA -0.289 44.838 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.499 120.429 119.914 0.027 0.000 2.525 116 V HA 0.263 4.384 4.120 0.001 0.000 0.299 116 V C -0.328 175.778 176.094 0.021 0.000 1.034 116 V CA -1.501 60.808 62.300 0.016 0.000 0.863 116 V CB 1.792 33.620 31.823 0.007 0.000 0.999 116 V HN 0.506 nan 8.190 nan 0.000 0.423 117 K N 2.251 122.659 120.400 0.014 0.000 2.382 117 K HA 0.469 4.790 4.320 0.001 0.000 0.286 117 K C 0.150 176.758 176.600 0.014 0.000 1.062 117 K CA -0.090 56.206 56.287 0.015 0.000 1.000 117 K CB 0.229 32.735 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.552 114.015 114.554 0.022 0.000 2.907 118 T HA 0.313 4.664 4.350 0.001 0.000 0.292 118 T C 0.736 175.449 174.700 0.022 0.000 1.043 118 T CA -1.228 60.883 62.100 0.020 0.000 1.003 118 T CB 2.026 70.910 68.868 0.026 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.475 120.984 120.500 0.015 0.000 2.096 119 R HA 0.132 4.473 4.340 0.001 0.000 0.235 119 R C -0.054 176.263 176.300 0.028 0.000 1.127 119 R CA 1.246 57.355 56.100 0.016 0.000 0.968 119 R CB -0.336 29.968 30.300 0.006 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.311 121.899 120.570 0.030 0.000 2.418 120 I HA 0.388 4.559 4.170 0.001 0.000 0.287 120 I C -2.416 173.749 176.117 0.079 0.000 1.008 120 I CA -2.690 58.646 61.300 0.059 0.000 1.104 120 I CB 1.899 39.919 38.000 0.033 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.106 176.327 177.300 0.222 0.000 1.285 121 P CA -0.469 62.709 63.100 0.129 0.000 0.854 121 P CB 0.680 32.436 31.700 0.094 0.000 1.180 122 D N -1.005 119.502 120.400 0.180 0.000 2.760 122 D HA -0.168 4.473 4.640 0.001 0.000 0.244 122 D C -0.484 176.017 176.300 0.335 0.000 1.123 122 D CA 0.901 55.025 54.000 0.206 0.000 0.719 122 D CB -1.348 39.535 40.800 0.137 0.000 1.045 122 D HN 0.385 nan 8.370 nan 0.000 0.426 123 I N -0.328 120.364 120.570 0.204 0.000 2.433 123 I HA 0.483 4.653 4.170 0.001 0.000 0.292 123 I C -1.102 175.093 176.117 0.130 0.000 1.001 123 I CA -0.623 60.742 61.300 0.108 0.000 1.119 123 I CB 1.822 39.791 38.000 -0.052 0.000 1.289 123 I HN -0.163 nan 8.210 nan 0.000 0.438 124 D N 8.203 128.690 120.400 0.144 0.000 2.328 124 D HA 0.404 5.045 4.640 0.001 0.000 0.243 124 D C -1.685 174.715 176.300 0.166 0.000 1.324 124 D CA -0.223 53.870 54.000 0.155 0.000 0.966 124 D CB 0.995 41.882 40.800 0.145 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.428 121.768 121.223 0.195 0.000 2.393 125 L HA 0.760 5.101 4.340 0.001 0.000 0.260 125 L C -1.149 175.875 176.870 0.256 0.000 1.002 125 L CA -0.891 54.074 54.840 0.209 0.000 0.818 125 L CB 1.804 43.981 42.059 0.196 0.000 1.369 125 L HN 0.094 nan 8.230 nan 0.000 0.412 126 I N 1.754 122.443 120.570 0.199 0.000 2.509 126 I HA 0.637 4.808 4.170 0.001 0.000 0.293 126 I C -0.983 175.204 176.117 0.117 0.000 1.020 126 I CA -1.115 60.274 61.300 0.149 0.000 1.088 126 I CB 2.321 40.380 38.000 0.098 0.000 1.267 126 I HN 0.378 nan 8.210 nan 0.000 0.430 127 V N 6.942 126.929 119.914 0.122 0.000 2.376 127 V HA 0.435 4.555 4.120 0.001 0.000 0.287 127 V C -0.083 176.001 176.094 -0.015 0.000 1.015 127 V CA -0.383 61.967 62.300 0.082 0.000 0.834 127 V CB 1.729 33.673 31.823 0.202 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.358 126.896 120.570 -0.053 0.000 2.321 128 I HA 0.586 4.756 4.170 0.001 0.000 0.291 128 I C 0.289 176.380 176.117 -0.044 0.000 0.998 128 I CA -0.480 60.775 61.300 -0.075 0.000 1.227 128 I CB 1.299 39.264 38.000 -0.059 0.000 1.368 128 I HN 0.692 nan 8.210 nan 0.000 0.466 129 R N 4.936 125.385 120.500 -0.085 0.000 2.803 129 R HA 0.510 4.851 4.340 0.001 0.000 0.276 129 R C -0.690 175.542 176.300 -0.113 0.000 0.978 129 R CA -0.819 55.222 56.100 -0.097 0.000 0.939 129 R CB 2.057 32.263 30.300 -0.157 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.523 121.676 120.200 -0.080 0.000 2.313 130 E HA 0.078 4.429 4.350 0.001 0.000 0.276 130 E C -0.463 176.053 176.600 -0.140 0.000 1.031 130 E CA -0.188 56.185 56.400 -0.046 0.000 0.857 130 E CB 1.136 30.859 29.700 0.039 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.246 119.897 118.700 -0.082 0.000 2.415 131 N HA -0.067 4.674 4.740 0.001 0.000 0.174 131 N C 1.340 176.850 175.510 0.000 0.000 1.048 131 N CA 1.089 54.085 53.050 -0.090 0.000 0.895 131 N CB 0.357 38.806 38.487 -0.063 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.133 111.444 114.554 0.037 0.000 3.040 132 T HA 0.263 4.614 4.350 0.001 0.000 0.250 132 T C 0.766 175.507 174.700 0.068 0.000 1.058 132 T CA 0.061 62.206 62.100 0.074 0.000 0.988 132 T CB 1.146 70.061 68.868 0.078 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.500 119.721 120.200 0.035 0.000 2.475 133 E HA 0.538 4.889 4.350 0.001 0.000 0.221 133 E C 0.774 177.374 176.600 -0.001 0.000 0.793 133 E CA -0.338 56.077 56.400 0.026 0.000 0.922 133 E CB 1.241 30.951 29.700 0.016 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.868 109.650 108.800 -0.031 0.000 2.550 134 G HA2 -0.338 3.623 3.960 0.001 0.000 0.277 134 G HA3 -0.338 3.623 3.960 0.001 0.000 0.277 134 G C 0.504 175.391 174.900 -0.022 0.000 1.190 134 G CA 0.580 45.627 45.100 -0.088 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.284 120.471 120.200 -0.021 0.000 2.511 135 E HA 0.094 4.444 4.350 0.001 0.000 0.196 135 E C 1.428 178.165 176.600 0.229 0.000 1.066 135 E CA 0.721 57.164 56.400 0.071 0.000 0.871 135 E CB 0.066 29.789 29.700 0.037 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.132 122.029 119.950 -0.088 0.000 2.660 136 F HA 0.106 4.634 4.527 0.001 0.000 0.302 136 F C 1.993 177.767 175.800 -0.043 0.000 1.103 136 F CA -0.358 57.604 58.000 -0.063 0.000 1.340 136 F CB 0.066 39.028 39.000 -0.064 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.010 114.757 115.700 0.112 0.000 2.489 137 S HA 0.123 4.593 4.470 0.001 0.000 0.228 137 S C 1.828 176.442 174.600 0.023 0.000 0.995 137 S CA 0.489 58.724 58.200 0.059 0.000 0.934 137 S CB -0.616 62.608 63.200 0.041 0.000 0.771 137 S HN 0.480 nan 8.310 nan 0.000 0.522 138 G N 1.231 110.028 108.800 -0.005 0.000 2.338 138 G HA2 -0.231 3.730 3.960 0.001 0.000 0.296 138 G HA3 -0.231 3.730 3.960 0.001 0.000 0.296 138 G C -0.302 174.591 174.900 -0.012 0.000 1.040 138 G CA 0.458 45.538 45.100 -0.033 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.511 121.735 121.223 0.001 0.000 2.298 139 L HA 0.675 5.016 4.340 0.001 0.000 0.284 139 L C 0.333 177.211 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.236 43.318 42.059 0.038 0.000 1.221 139 L HN 0.584 nan 8.230 nan 0.000 0.418 140 E N 3.344 123.556 120.200 0.020 0.000 2.392 140 E HA 0.571 4.922 4.350 0.001 0.000 0.279 140 E C -1.648 174.969 176.600 0.029 0.000 0.964 140 E CA -0.932 55.444 56.400 -0.040 0.000 0.777 140 E CB 2.526 32.180 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.159 118.902 119.070 -0.014 0.000 3.017 141 H HA 0.456 5.013 4.556 0.001 0.000 0.346 141 H C -1.405 173.915 175.328 -0.012 0.000 1.286 141 H CA -0.931 55.109 56.048 -0.013 0.000 1.120 141 H CB 2.058 31.814 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.534 121.817 120.200 0.139 0.000 2.141 142 E HA 0.234 4.585 4.350 0.001 0.000 0.259 142 E C 0.317 176.999 176.600 0.137 0.000 0.883 142 E CA -0.326 56.120 56.400 0.077 0.000 0.744 142 E CB 1.273 30.992 29.700 0.032 0.000 1.150 142 E HN 0.686 nan 8.360 nan 0.000 0.420 143 S N 2.876 118.677 115.700 0.168 0.000 2.349 143 S HA -0.102 4.368 4.470 0.001 0.000 0.216 143 S C 1.192 175.827 174.600 0.059 0.000 1.033 143 S CA 1.099 59.378 58.200 0.131 0.000 1.021 143 S CB -0.639 62.636 63.200 0.126 0.000 0.968 143 S HN 0.387 nan 8.310 nan 0.000 0.426 144 V N -1.105 118.834 119.914 0.042 0.000 2.994 144 V HA 0.625 4.746 4.120 0.001 0.000 0.318 144 V C -2.947 173.158 176.094 0.018 0.000 1.085 144 V CA -3.143 59.171 62.300 0.024 0.000 0.998 144 V CB 0.986 32.819 31.823 0.017 0.000 1.063 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 P HA 0.221 nan 4.420 nan 0.000 0.263 145 P C 0.860 178.161 177.300 0.002 0.000 1.195 145 P CA 1.672 64.775 63.100 0.005 0.000 0.762 145 P CB 0.728 32.430 31.700 0.003 0.000 0.799 146 G N 1.711 110.510 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.776 3.960 0.001 0.000 0.246 146 G HA3 -0.185 3.776 3.960 0.001 0.000 0.246 146 G C -0.176 174.719 174.900 -0.008 0.000 0.984 146 G CA -0.080 45.017 45.100 -0.006 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.145 121.056 119.914 -0.005 0.000 2.378 147 V HA 0.688 4.809 4.120 0.001 0.000 0.288 147 V C 0.047 176.128 176.094 -0.023 0.000 1.016 147 V CA -0.792 61.502 62.300 -0.010 0.000 0.840 147 V CB 1.794 33.618 31.823 0.003 0.000 0.994 147 V HN 0.282 nan 8.190 nan 0.000 0.431 148 V N 4.530 124.414 119.914 -0.050 0.000 2.540 148 V HA 0.500 4.620 4.120 0.001 0.000 0.302 148 V C -0.276 175.729 176.094 -0.149 0.000 1.035 148 V CA -0.634 61.608 62.300 -0.096 0.000 0.873 148 V CB 2.153 33.929 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.996 122.015 120.200 -0.303 0.000 2.176 149 E HA 0.493 4.844 4.350 0.001 0.000 0.267 149 E C -0.803 175.596 176.600 -0.335 0.000 0.893 149 E CA -0.295 55.907 56.400 -0.330 0.000 0.761 149 E CB 2.018 31.475 29.700 -0.405 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.266 119.862 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.872 4.470 0.001 0.000 0.310 150 S C -0.571 173.988 174.600 -0.067 0.000 1.097 150 S CA -0.726 57.406 58.200 -0.112 0.000 1.103 150 S CB 0.188 63.343 63.200 -0.075 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.081 126.282 121.223 -0.036 0.000 2.290 151 L HA 0.508 4.849 4.340 0.001 0.000 0.284 151 L C 0.374 177.247 176.870 0.004 0.000 1.078 151 L CA -0.406 54.435 54.840 0.002 0.000 0.815 151 L CB 0.865 42.948 42.059 0.039 0.000 1.162 151 L HN 0.589 nan 8.230 nan 0.000 0.435 152 K N 3.750 124.153 120.400 0.004 0.000 2.334 152 K HA 0.478 4.799 4.320 0.001 0.000 0.265 152 K C -1.182 175.422 176.600 0.007 0.000 1.039 152 K CA -0.551 55.736 56.287 0.000 0.000 0.920 152 K CB 1.330 33.822 32.500 -0.013 0.000 1.160 152 K HN 0.382 nan 8.250 nan 0.000 0.451 153 V N 5.593 125.514 119.914 0.012 0.000 2.509 153 V HA 0.393 4.514 4.120 0.001 0.000 0.284 153 V C 0.058 176.163 176.094 0.017 0.000 1.047 153 V CA -0.428 61.883 62.300 0.018 0.000 0.952 153 V CB 1.429 33.265 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.664 124.281 119.600 0.029 0.000 2.213 154 M HA 0.404 4.885 4.480 0.001 0.000 0.286 154 M C -0.464 175.865 176.300 0.048 0.000 1.008 154 M CA -0.278 55.050 55.300 0.048 0.000 0.937 154 M CB 1.952 34.591 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.915 113.666 114.554 0.045 0.000 2.876 155 T HA 0.516 4.867 4.350 0.001 0.000 0.289 155 T C 0.822 175.536 174.700 0.024 0.000 1.014 155 T CA -0.842 61.276 62.100 0.030 0.000 0.986 155 T CB 2.631 71.509 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.072 122.582 120.500 0.017 0.000 2.096 156 R HA -0.054 4.287 4.340 0.001 0.000 0.240 156 R C -1.104 175.191 176.300 -0.009 0.000 1.139 156 R CA 1.854 57.958 56.100 0.007 0.000 0.952 156 R CB -1.639 28.665 30.300 0.006 0.000 0.854 156 R HN 0.498 nan 8.270 nan 0.000 0.436 157 P HA -0.151 nan 4.420 nan 0.000 0.214 157 P C 0.540 177.802 177.300 -0.065 0.000 1.163 157 P CA 1.634 64.713 63.100 -0.034 0.000 0.883 157 P CB -0.082 31.599 31.700 -0.030 0.000 0.788 158 K N -1.226 119.137 120.400 -0.061 0.000 2.209 158 K HA -0.064 4.257 4.320 0.001 0.000 0.204 158 K C 1.869 178.428 176.600 -0.068 0.000 1.048 158 K CA 1.520 57.750 56.287 -0.094 0.000 0.940 158 K CB -0.486 31.987 32.500 -0.045 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.424 114.964 114.554 -0.023 0.000 2.937 159 T HA -0.042 4.309 4.350 0.001 0.000 0.260 159 T C 1.447 176.110 174.700 -0.061 0.000 1.051 159 T CA 0.754 62.842 62.100 -0.021 0.000 1.141 159 T CB 0.046 68.916 68.868 0.003 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.960 121.136 120.200 -0.041 0.000 2.110 160 E HA -0.114 4.237 4.350 0.001 0.000 0.193 160 E C 2.388 178.992 176.600 0.006 0.000 0.988 160 E CA 0.719 57.112 56.400 -0.012 0.000 0.804 160 E CB -0.013 29.687 29.700 -0.000 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.535 121.005 120.500 -0.050 0.000 2.082 161 R HA -0.190 4.151 4.340 0.001 0.000 0.234 161 R C 2.379 178.718 176.300 0.066 0.000 1.136 161 R CA 1.583 57.632 56.100 -0.085 0.000 0.935 161 R CB -0.336 29.728 30.300 -0.393 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.839 121.442 120.570 0.054 0.000 2.286 162 I HA -0.159 4.011 4.170 0.001 0.000 0.248 162 I C 2.060 178.261 176.117 0.141 0.000 1.115 162 I CA 1.565 62.978 61.300 0.188 0.000 1.392 162 I CB -0.298 37.783 38.000 0.136 0.000 1.065 162 I HN 0.321 nan 8.210 nan 0.000 0.418 163 A N 0.717 123.556 122.820 0.032 0.000 1.883 163 A HA -0.244 4.076 4.320 0.001 0.000 0.217 163 A C 2.468 180.124 177.584 0.121 0.000 1.186 163 A CA 1.959 53.998 52.037 0.004 0.000 0.624 163 A CB -0.674 18.338 19.000 0.021 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.052 118.558 120.500 0.183 0.000 2.075 164 R HA -0.078 4.263 4.340 0.001 0.000 0.232 164 R C 2.081 178.474 176.300 0.155 0.000 1.126 164 R CA 1.397 57.613 56.100 0.194 0.000 0.963 164 R CB -0.629 29.825 30.300 0.257 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.963 121.974 119.950 0.101 0.000 2.091 165 F HA -0.293 4.235 4.527 0.001 0.000 0.299 165 F C 2.343 178.160 175.800 0.029 0.000 1.103 165 F CA 1.702 59.763 58.000 0.102 0.000 1.228 165 F CB -0.287 38.808 39.000 0.159 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.116 123.010 122.820 0.123 0.000 1.877 166 A HA -0.160 4.160 4.320 0.001 0.000 0.216 166 A C 2.060 179.486 177.584 -0.264 0.000 1.186 166 A CA 1.857 53.823 52.037 -0.119 0.000 0.620 166 A CB -1.491 17.346 19.000 -0.272 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.624 120.421 119.950 -0.256 0.000 2.113 167 F HA -0.132 4.395 4.527 0.001 0.000 0.297 167 F C 2.192 177.800 175.800 -0.321 0.000 1.103 167 F CA 1.525 59.248 58.000 -0.462 0.000 1.248 167 F CB -0.683 37.587 39.000 -1.217 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.213 120.124 120.400 -0.105 0.000 2.133 168 D HA -0.262 4.379 4.640 0.001 0.000 0.192 168 D C 2.132 178.395 176.300 -0.060 0.000 1.001 168 D CA 1.433 55.447 54.000 0.023 0.000 0.844 168 D CB -0.826 39.978 40.800 0.006 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.324 121.080 119.950 -0.323 0.000 2.102 169 F HA -0.169 4.358 4.527 0.001 0.000 0.298 169 F C 2.249 178.052 175.800 0.006 0.000 1.105 169 F CA 1.709 59.565 58.000 -0.240 0.000 1.239 169 F CB -0.234 38.498 39.000 -0.447 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.184 122.770 122.820 0.223 0.000 1.933 170 A HA -0.202 4.118 4.320 0.001 0.000 0.218 170 A C 2.291 179.930 177.584 0.092 0.000 1.175 170 A CA 1.763 53.915 52.037 0.191 0.000 0.628 170 A CB -0.745 18.357 19.000 0.170 0.000 0.814 170 A HN 0.452 nan 8.150 nan 0.000 0.444 171 K N -0.194 120.248 120.400 0.069 0.000 2.025 171 K HA -0.151 4.170 4.320 0.001 0.000 0.207 171 K C 2.207 178.758 176.600 -0.083 0.000 1.049 171 K CA 1.644 57.957 56.287 0.043 0.000 0.933 171 K CB -0.170 32.396 32.500 0.110 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.299 119.973 120.400 -0.214 0.000 2.103 172 K HA -0.169 4.152 4.320 0.001 0.000 0.207 172 K C 0.556 176.785 176.600 -0.619 0.000 1.048 172 K CA 1.502 57.508 56.287 -0.468 0.000 0.930 172 K CB -0.005 32.078 32.500 -0.696 0.000 0.716 172 K HN 0.196 nan 8.250 nan 0.000 0.444 173 Y N 1.406 121.536 120.300 -0.285 0.000 2.756 173 Y HA 0.257 4.807 4.550 0.001 0.000 0.300 173 Y C -0.477 175.359 175.900 -0.107 0.000 1.113 173 Y CA -0.776 57.178 58.100 -0.242 0.000 1.291 173 Y CB 0.068 38.279 38.460 -0.415 0.000 1.175 173 Y HN 0.065 nan 8.280 nan 0.000 0.534 174 N N 2.152 120.858 118.700 0.009 0.000 2.678 174 N HA -0.207 4.534 4.740 0.001 0.000 0.268 174 N C -0.805 174.753 175.510 0.081 0.000 1.010 174 N CA 0.628 53.701 53.050 0.039 0.000 0.784 174 N CB -0.387 38.115 38.487 0.025 0.000 0.905 174 N HN 0.287 nan 8.380 nan 0.000 0.552 175 R N 1.106 121.670 120.500 0.106 0.000 2.346 175 R HA 0.213 4.553 4.340 0.001 0.000 0.311 175 R C 1.222 177.597 176.300 0.124 0.000 0.983 175 R CA -0.645 55.533 56.100 0.130 0.000 0.880 175 R CB 1.595 31.999 30.300 0.174 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.283 120.752 120.400 0.116 0.000 2.262 176 K HA 0.183 4.504 4.320 0.001 0.000 0.200 176 K C -0.254 176.424 176.600 0.130 0.000 1.049 176 K CA 0.847 57.200 56.287 0.111 0.000 0.979 176 K CB 0.613 33.166 32.500 0.088 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.366 115.416 115.700 0.137 0.000 2.500 177 S HA 0.579 5.050 4.470 0.001 0.000 0.301 177 S C -1.393 173.294 174.600 0.144 0.000 1.092 177 S CA -0.878 57.410 58.200 0.147 0.000 1.030 177 S CB 2.430 65.713 63.200 0.139 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.854 122.856 119.914 0.148 0.000 2.483 178 V HA 0.565 4.686 4.120 0.001 0.000 0.297 178 V C -0.531 175.613 176.094 0.083 0.000 1.027 178 V CA -0.450 61.883 62.300 0.056 0.000 0.855 178 V CB 2.083 33.831 31.823 -0.125 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.027 118.623 114.554 0.070 0.000 2.824 179 T HA 0.694 5.045 4.350 0.001 0.000 0.282 179 T C -0.060 174.696 174.700 0.094 0.000 0.993 179 T CA -0.352 61.816 62.100 0.113 0.000 0.967 179 T CB 1.726 70.692 68.868 0.164 0.000 0.960 179 T HN 0.859 nan 8.240 nan 0.000 0.441 180 A N 3.104 126.014 122.820 0.151 0.000 2.276 180 A HA 0.653 4.974 4.320 0.001 0.000 0.300 180 A C 0.014 177.790 177.584 0.321 0.000 1.235 180 A CA -0.545 51.640 52.037 0.246 0.000 0.867 180 A CB 0.217 19.353 19.000 0.226 0.000 1.137 180 A HN 0.706 nan 8.150 nan 0.000 0.527 181 V N 4.601 124.680 119.914 0.275 0.000 2.465 181 V HA 0.567 4.688 4.120 0.001 0.000 0.279 181 V C 0.107 176.331 176.094 0.216 0.000 1.045 181 V CA 0.044 62.423 62.300 0.131 0.000 0.938 181 V CB 0.535 32.354 31.823 -0.007 0.000 0.986 181 V HN 1.219 nan 8.190 nan 0.000 0.467 182 H N 2.746 121.799 119.070 -0.027 0.000 2.918 182 H HA 0.733 5.290 4.556 0.001 0.000 0.303 182 H C -0.781 174.465 175.328 -0.136 0.000 1.380 182 H CA -1.153 54.909 56.048 0.024 0.000 1.134 182 H CB 1.622 31.476 29.762 0.153 0.000 1.842 182 H HN 0.261 nan 8.280 nan 0.000 0.533 183 K N -0.037 120.398 120.400 0.058 0.000 3.165 183 K HA 0.553 4.873 4.320 0.001 0.000 0.206 183 K C 0.297 177.000 176.600 0.171 0.000 1.123 183 K CA 0.308 56.573 56.287 -0.035 0.000 0.978 183 K CB 0.167 32.636 32.500 -0.052 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.665 123.765 122.820 0.467 0.000 2.168 184 A HA -0.109 4.212 4.320 0.001 0.000 0.215 184 A C 1.384 179.074 177.584 0.176 0.000 1.152 184 A CA 1.223 53.442 52.037 0.304 0.000 0.716 184 A CB -0.520 18.604 19.000 0.207 0.000 0.794 184 A HN 0.606 nan 8.150 nan 0.000 0.465 185 N N -0.162 118.630 118.700 0.153 0.000 2.494 185 N HA 0.010 4.751 4.740 0.001 0.000 0.182 185 N C 1.083 176.628 175.510 0.058 0.000 1.076 185 N CA 1.088 54.192 53.050 0.089 0.000 0.908 185 N CB -0.162 38.364 38.487 0.064 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.636 119.969 120.570 0.060 0.000 4.033 186 I HA 0.189 4.360 4.170 0.001 0.000 0.296 186 I C 0.381 176.528 176.117 0.051 0.000 1.210 186 I CA 0.193 61.519 61.300 0.043 0.000 1.341 186 I CB 0.337 38.354 38.000 0.029 0.000 1.369 186 I HN -0.092 nan 8.210 nan 0.000 0.453 187 M N 1.763 121.405 119.600 0.069 0.000 3.028 187 M HA 0.251 4.732 4.480 0.001 0.000 0.296 187 M C 0.604 176.951 176.300 0.079 0.000 1.314 187 M CA -0.036 55.306 55.300 0.070 0.000 1.383 187 M CB 0.459 33.107 32.600 0.080 0.000 1.128 187 M HN 0.009 nan 8.290 nan 0.000 0.544 188 K N 0.275 120.714 120.400 0.064 0.000 2.211 188 K HA -0.091 4.230 4.320 0.001 0.000 0.203 188 K C 1.326 177.960 176.600 0.057 0.000 1.050 188 K CA 1.000 57.324 56.287 0.061 0.000 0.945 188 K CB 0.164 32.692 32.500 0.047 0.000 0.732 188 K HN 0.380 nan 8.250 nan 0.000 0.451 189 L N -0.185 121.069 121.223 0.053 0.000 2.121 189 L HA 0.074 4.414 4.340 0.001 0.000 0.200 189 L C 2.327 179.235 176.870 0.063 0.000 1.077 189 L CA 1.706 56.576 54.840 0.050 0.000 0.766 189 L CB -1.316 40.767 42.059 0.041 0.000 0.931 189 L HN 0.194 nan 8.230 nan 0.000 0.452 190 G N -0.547 108.292 108.800 0.064 0.000 2.604 190 G HA2 -0.278 3.683 3.960 0.001 0.000 0.216 190 G HA3 -0.278 3.683 3.960 0.001 0.000 0.216 190 G C 1.147 176.111 174.900 0.105 0.000 1.265 190 G CA 0.970 46.112 45.100 0.070 0.000 0.804 190 G HN 0.332 nan 8.290 nan 0.000 0.579 191 D N 0.447 120.918 120.400 0.119 0.000 2.219 191 D HA 0.027 4.668 4.640 0.001 0.000 0.205 191 D C 2.547 178.957 176.300 0.183 0.000 0.970 191 D CA 1.015 55.122 54.000 0.178 0.000 0.851 191 D CB -0.617 40.320 40.800 0.228 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.039 109.910 108.800 0.119 0.000 2.480 192 G HA2 -0.267 3.693 3.960 0.001 0.000 0.216 192 G HA3 -0.267 3.693 3.960 0.001 0.000 0.216 192 G C 1.572 176.514 174.900 0.069 0.000 1.200 192 G CA 0.844 45.984 45.100 0.067 0.000 0.782 192 G HN 0.303 nan 8.290 nan 0.000 0.554 193 L N -0.351 120.925 121.223 0.089 0.000 2.013 193 L HA -0.047 4.294 4.340 0.001 0.000 0.212 193 L C 2.499 179.429 176.870 0.099 0.000 1.073 193 L CA 2.103 56.991 54.840 0.079 0.000 0.753 193 L CB -0.635 41.473 42.059 0.081 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.497 120.452 119.950 0.009 0.000 2.069 194 F HA -0.273 4.255 4.527 0.001 0.000 0.298 194 F C 2.828 178.628 175.800 0.001 0.000 1.113 194 F CA 2.270 60.280 58.000 0.016 0.000 1.214 194 F CB -0.332 38.691 39.000 0.038 0.000 0.978 194 F HN 0.121 nan 8.300 nan 0.000 0.474 195 R N 0.421 121.019 120.500 0.163 0.000 2.096 195 R HA -0.183 4.158 4.340 0.001 0.000 0.235 195 R C 1.982 178.240 176.300 -0.069 0.000 1.127 195 R CA 1.888 57.971 56.100 -0.030 0.000 0.968 195 R CB -0.400 29.708 30.300 -0.320 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.039 119.712 118.700 -0.045 0.000 2.047 196 N HA -0.138 4.603 4.740 0.001 0.000 0.193 196 N C 1.994 177.483 175.510 -0.035 0.000 1.055 196 N CA 1.754 54.785 53.050 -0.031 0.000 0.847 196 N CB -0.466 38.013 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.735 122.276 120.570 -0.048 0.000 2.229 197 I HA -0.289 3.881 4.170 0.001 0.000 0.250 197 I C 2.033 178.119 176.117 -0.051 0.000 1.096 197 I CA 1.034 62.302 61.300 -0.054 0.000 1.358 197 I CB -0.354 37.602 38.000 -0.074 0.000 1.047 197 I HN 0.121 nan 8.210 nan 0.000 0.422 198 I N 0.781 121.283 120.570 -0.113 0.000 2.110 198 I HA -0.237 3.934 4.170 0.001 0.000 0.236 198 I C 2.960 179.157 176.117 0.134 0.000 1.068 198 I CA 2.338 63.628 61.300 -0.017 0.000 1.333 198 I CB -1.598 36.308 38.000 -0.157 0.000 1.054 198 I HN 0.395 nan 8.210 nan 0.000 0.402 199 T N -0.976 113.621 114.554 0.072 0.000 2.788 199 T HA -0.252 4.098 4.350 0.001 0.000 0.268 199 T C 1.727 176.451 174.700 0.038 0.000 1.044 199 T CA 1.647 63.798 62.100 0.085 0.000 1.139 199 T CB -0.569 68.330 68.868 0.051 0.000 0.867 199 T HN 0.465 nan 8.240 nan 0.000 0.454 200 E N 1.538 121.749 120.200 0.018 0.000 2.085 200 E HA -0.157 4.193 4.350 0.001 0.000 0.194 200 E C 2.052 178.647 176.600 -0.008 0.000 0.994 200 E CA 1.590 57.992 56.400 0.002 0.000 0.801 200 E CB -0.297 29.403 29.700 -0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.534 118.040 120.570 0.006 0.000 3.891 201 I HA 0.359 4.530 4.170 0.001 0.000 0.331 201 I C 1.269 177.306 176.117 -0.134 0.000 1.406 201 I CA 0.394 61.693 61.300 -0.002 0.000 1.139 201 I CB 0.380 38.420 38.000 0.067 0.000 1.056 201 I HN 0.049 nan 8.210 nan 0.000 0.399 202 G N 0.428 109.073 108.800 -0.259 0.000 3.020 202 G HA2 0.126 4.087 3.960 0.001 0.000 0.217 202 G HA3 0.126 4.087 3.960 0.001 0.000 0.217 202 G C 1.210 175.950 174.900 -0.267 0.000 1.144 202 G CA 0.057 44.752 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.075 119.799 119.800 -0.126 0.000 2.387 203 Q HA 0.092 4.433 4.340 0.001 0.000 0.212 203 Q C 2.128 178.088 176.000 -0.067 0.000 0.925 203 Q CA 0.604 56.366 55.803 -0.068 0.000 0.901 203 Q CB 0.191 28.910 28.738 -0.032 0.000 1.020 203 Q HN 0.474 nan 8.270 nan 0.000 0.545 204 K N 0.408 120.768 120.400 -0.067 0.000 2.361 204 K HA 0.160 4.481 4.320 0.001 0.000 0.194 204 K C 0.049 176.587 176.600 -0.104 0.000 1.032 204 K CA 0.404 56.650 56.287 -0.067 0.000 1.048 204 K CB 0.495 32.968 32.500 -0.047 0.000 0.842 204 K HN 0.087 nan 8.250 nan 0.000 0.526 205 E N 0.218 120.341 120.200 -0.129 0.000 2.392 205 E HA 0.256 4.606 4.350 0.001 0.000 0.269 205 E C -1.094 175.361 176.600 -0.242 0.000 0.924 205 E CA -1.387 54.846 56.400 -0.278 0.000 0.784 205 E CB 0.789 30.288 29.700 -0.337 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.930 118.257 120.300 -0.189 0.000 3.037 206 Y HA -0.158 4.393 4.550 0.001 0.000 0.204 206 Y C -2.004 173.777 175.900 -0.198 0.000 1.275 206 Y CA -0.008 57.963 58.100 -0.214 0.000 1.066 206 Y CB -1.812 36.410 38.460 -0.398 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.052 nan 4.420 nan 0.000 0.229 207 P C 1.136 178.438 177.300 0.004 0.000 1.160 207 P CA 1.217 64.297 63.100 -0.034 0.000 0.777 207 P CB 0.341 32.014 31.700 -0.045 0.000 0.814 208 D N -0.654 119.760 120.400 0.022 0.000 2.312 208 D HA 0.022 4.663 4.640 0.001 0.000 0.211 208 D C 0.894 177.237 176.300 0.072 0.000 0.964 208 D CA 0.666 54.690 54.000 0.041 0.000 0.877 208 D CB 0.072 40.895 40.800 0.039 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.185 121.815 120.570 0.099 0.000 2.437 209 I HA 0.112 4.283 4.170 0.001 0.000 0.298 209 I C -0.045 176.158 176.117 0.144 0.000 0.984 209 I CA -0.768 60.622 61.300 0.151 0.000 1.214 209 I CB 1.403 39.558 38.000 0.257 0.000 1.365 209 I HN -0.376 nan 8.210 nan 0.000 0.469 210 D N 5.555 126.046 120.400 0.152 0.000 2.352 210 D HA 0.232 4.873 4.640 0.001 0.000 0.245 210 D C -0.252 176.160 176.300 0.186 0.000 1.224 210 D CA 0.014 54.096 54.000 0.137 0.000 0.879 210 D CB 1.350 42.217 40.800 0.112 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.949 121.975 119.914 0.186 0.000 2.567 211 V HA 0.624 4.744 4.120 0.001 0.000 0.289 211 V C 0.568 176.759 176.094 0.161 0.000 1.049 211 V CA -0.492 61.945 62.300 0.229 0.000 0.969 211 V CB 1.432 33.406 31.823 0.252 0.000 0.995 211 V HN 0.673 nan 8.190 nan 0.000 0.471 212 S N 2.195 117.993 115.700 0.164 0.000 2.615 212 S HA 0.760 5.231 4.470 0.001 0.000 0.269 212 S C -0.849 173.848 174.600 0.161 0.000 1.161 212 S CA -0.886 57.402 58.200 0.145 0.000 0.817 212 S CB 1.863 65.150 63.200 0.144 0.000 1.131 212 S HN 0.649 nan 8.310 nan 0.000 0.467 213 S N 0.264 116.068 115.700 0.174 0.000 2.648 213 S HA 0.875 5.346 4.470 0.001 0.000 0.305 213 S C -0.915 173.832 174.600 0.246 0.000 1.094 213 S CA -0.792 57.555 58.200 0.246 0.000 0.983 213 S CB 1.421 64.777 63.200 0.260 0.000 1.101 213 S HN 0.906 nan 8.310 nan 0.000 0.514 214 I N 0.951 121.666 120.570 0.242 0.000 2.787 214 I HA 0.401 4.572 4.170 0.001 0.000 0.294 214 I C -1.738 174.245 176.117 -0.224 0.000 1.365 214 I CA -0.937 60.403 61.300 0.067 0.000 1.029 214 I CB 1.149 39.209 38.000 0.101 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.449 127.836 120.570 -0.306 0.000 2.496 215 I HA 0.078 4.249 4.170 0.001 0.000 0.285 215 I C 1.349 177.246 176.117 -0.366 0.000 1.080 215 I CA -0.091 60.911 61.300 -0.496 0.000 1.404 215 I CB 1.540 39.351 38.000 -0.315 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.244 125.866 119.914 -0.487 0.000 2.324 216 V HA -0.310 3.811 4.120 0.001 0.000 0.250 216 V C 2.133 178.039 176.094 -0.313 0.000 1.060 216 V CA 2.815 64.823 62.300 -0.488 0.000 1.042 216 V CB -0.524 30.748 31.823 -0.918 0.000 0.650 216 V HN 1.028 nan 8.190 nan 0.000 0.450 217 D N -0.584 119.661 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.386 4.640 0.001 0.000 0.197 217 D C 2.062 178.296 176.300 -0.110 0.000 0.984 217 D CA 1.954 55.858 54.000 -0.160 0.000 0.826 217 D CB -1.209 39.515 40.800 -0.126 0.000 0.973 217 D HN 0.648 nan 8.370 nan 0.000 0.460 218 N N 0.933 119.573 118.700 -0.101 0.000 2.244 218 N HA -0.123 4.618 4.740 0.001 0.000 0.183 218 N C 1.908 177.415 175.510 -0.005 0.000 1.016 218 N CA 1.226 54.250 53.050 -0.044 0.000 0.866 218 N CB -0.015 38.451 38.487 -0.034 0.000 0.980 218 N HN 0.223 nan 8.380 nan 0.000 0.430 219 A N 0.570 123.358 122.820 -0.054 0.000 1.902 219 A HA -0.086 4.234 4.320 0.001 0.000 0.217 219 A C 2.421 179.971 177.584 -0.057 0.000 1.181 219 A CA 1.693 53.699 52.037 -0.052 0.000 0.623 219 A CB -0.752 18.122 19.000 -0.210 0.000 0.818 219 A HN 0.388 nan 8.150 nan 0.000 0.443 220 S N -0.914 114.730 115.700 -0.095 0.000 2.400 220 S HA -0.174 4.297 4.470 0.001 0.000 0.232 220 S C 1.994 176.579 174.600 -0.026 0.000 1.025 220 S CA 1.655 59.808 58.200 -0.078 0.000 0.993 220 S CB -0.335 62.812 63.200 -0.088 0.000 0.808 220 S HN 0.644 nan 8.310 nan 0.000 0.478 221 M N 0.660 120.257 119.600 -0.005 0.000 2.160 221 M HA -0.097 4.384 4.480 0.001 0.000 0.264 221 M C 2.140 178.469 176.300 0.049 0.000 1.073 221 M CA 1.361 56.668 55.300 0.011 0.000 1.142 221 M CB -0.111 32.491 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.364 120.229 119.800 0.109 0.000 2.084 222 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 222 Q C 1.980 178.106 176.000 0.210 0.000 0.978 222 Q CA 2.270 58.163 55.803 0.151 0.000 0.844 222 Q CB -0.508 28.358 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.633 122.353 122.820 0.277 0.000 1.940 223 A HA -0.171 4.150 4.320 0.001 0.000 0.219 223 A C 2.241 179.856 177.584 0.052 0.000 1.176 223 A CA 1.723 53.873 52.037 0.188 0.000 0.631 223 A CB -0.708 18.291 19.000 -0.001 0.000 0.814 223 A HN 0.266 nan 8.150 nan 0.000 0.446 224 V N -1.219 118.708 119.914 0.021 0.000 2.649 224 V HA -0.023 4.098 4.120 0.001 0.000 0.248 224 V C 2.759 178.852 176.094 -0.001 0.000 1.054 224 V CA 1.722 64.016 62.300 -0.008 0.000 1.073 224 V CB -0.224 31.590 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.920 121.908 122.820 0.012 0.000 1.973 225 A HA 0.167 4.488 4.320 0.001 0.000 0.210 225 A C 1.280 178.869 177.584 0.008 0.000 1.200 225 A CA 0.481 52.523 52.037 0.008 0.000 0.707 225 A CB 0.210 19.214 19.000 0.008 0.000 0.862 225 A HN 0.428 nan 8.150 nan 0.000 0.461 226 K N -0.434 119.968 120.400 0.003 0.000 3.050 226 K HA 0.248 4.568 4.320 0.001 0.000 0.185 226 K C -2.598 173.967 176.600 -0.059 0.000 1.147 226 K CA -1.190 55.089 56.287 -0.014 0.000 0.916 226 K CB 1.772 34.251 32.500 -0.034 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.049 nan 4.420 nan 0.000 0.229 227 P C 0.495 177.743 177.300 -0.087 0.000 1.160 227 P CA 0.840 63.922 63.100 -0.030 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.054 119.005 119.070 -0.019 0.000 2.521 228 H HA -0.082 4.475 4.556 0.001 0.000 0.286 228 H C 2.128 177.411 175.328 -0.075 0.000 1.034 228 H CA 0.992 57.031 56.048 -0.014 0.000 1.278 228 H CB -0.308 29.448 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.402 120.117 119.800 -0.143 0.000 2.436 229 Q HA -0.053 4.288 4.340 0.001 0.000 0.209 229 Q C -0.358 175.444 176.000 -0.330 0.000 0.965 229 Q CA 0.504 56.127 55.803 -0.299 0.000 0.910 229 Q CB 0.136 28.576 28.738 -0.496 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.548 120.528 119.950 0.051 0.000 2.397 230 F HA 0.269 4.796 4.527 0.001 0.000 0.331 230 F C 0.873 176.713 175.800 0.066 0.000 1.090 230 F CA -0.959 57.069 58.000 0.048 0.000 1.065 230 F CB 1.497 40.511 39.000 0.023 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.619 121.193 120.400 0.289 0.000 3.203 231 D HA 0.155 4.796 4.640 0.001 0.000 0.249 231 D C -0.687 175.719 176.300 0.177 0.000 1.522 231 D CA 0.800 54.919 54.000 0.199 0.000 1.248 231 D CB 0.662 41.561 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.331 122.334 119.914 0.148 0.000 2.604 232 V HA 0.449 4.570 4.120 0.001 0.000 0.305 232 V C -0.415 175.708 176.094 0.047 0.000 1.043 232 V CA -0.711 61.645 62.300 0.093 0.000 0.888 232 V CB 2.146 34.014 31.823 0.076 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.125 126.351 121.223 0.004 0.000 2.333 233 L HA 0.663 5.004 4.340 0.001 0.000 0.280 233 L C -0.821 176.039 176.870 -0.016 0.000 1.004 233 L CA -0.840 53.980 54.840 -0.033 0.000 0.820 233 L CB 2.027 44.016 42.059 -0.117 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.339 121.263 119.914 0.018 0.000 2.398 234 V HA 0.698 4.819 4.120 0.001 0.000 0.286 234 V C 0.272 176.510 176.094 0.240 0.000 1.026 234 V CA -0.417 61.932 62.300 0.081 0.000 0.868 234 V CB 1.440 33.276 31.823 0.022 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.019 117.693 114.554 0.200 0.000 2.883 235 T HA 0.698 5.049 4.350 0.001 0.000 0.301 235 T C -3.174 171.442 174.700 -0.141 0.000 1.158 235 T CA -2.220 59.914 62.100 0.056 0.000 1.007 235 T CB 2.667 71.535 68.868 0.000 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.200 nan 4.420 nan 0.000 0.274 236 P C 1.276 178.269 177.300 -0.511 0.000 1.256 236 P CA -0.341 62.407 63.100 -0.586 0.000 0.795 236 P CB 0.415 31.595 31.700 -0.867 0.000 1.038 237 S N 0.077 115.467 115.700 -0.517 0.000 2.393 237 S HA -0.313 4.157 4.470 0.001 0.000 0.234 237 S C 1.775 175.948 174.600 -0.712 0.000 1.064 237 S CA 1.955 59.697 58.200 -0.763 0.000 1.088 237 S CB -1.257 61.302 63.200 -1.068 0.000 0.939 237 S HN 0.342 nan 8.310 nan 0.000 0.448 238 M N 1.240 120.517 119.600 -0.539 0.000 2.073 238 M HA 0.101 4.582 4.480 0.001 0.000 0.259 238 M C 1.812 178.031 176.300 -0.136 0.000 1.079 238 M CA 1.321 56.459 55.300 -0.271 0.000 1.131 238 M CB -1.153 31.303 32.600 -0.240 0.000 1.316 238 M HN 0.308 nan 8.290 nan 0.000 0.415 239 Y N -0.101 120.100 120.300 -0.166 0.000 2.365 239 Y HA -0.004 4.547 4.550 0.001 0.000 0.287 239 Y C 2.401 178.212 175.900 -0.147 0.000 1.162 239 Y CA 0.931 58.940 58.100 -0.152 0.000 1.260 239 Y CB -2.153 36.201 38.460 -0.177 0.000 0.976 239 Y HN 0.388 nan 8.280 nan 0.000 0.548 240 G N -1.345 107.418 108.800 -0.061 0.000 2.430 240 G HA2 -0.147 3.814 3.960 0.001 0.000 0.216 240 G HA3 -0.147 3.814 3.960 0.001 0.000 0.216 240 G C 1.770 176.637 174.900 -0.055 0.000 1.146 240 G CA 1.093 46.147 45.100 -0.076 0.000 0.793 240 G HN 0.340 nan 8.290 nan 0.000 0.537 241 T N 1.271 115.785 114.554 -0.068 0.000 2.788 241 T HA -0.003 4.348 4.350 0.001 0.000 0.268 241 T C 2.334 177.035 174.700 0.002 0.000 1.044 241 T CA 0.726 62.817 62.100 -0.015 0.000 1.139 241 T CB -0.087 68.799 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.424 120.997 120.570 0.004 0.000 2.235 242 I HA -0.052 4.119 4.170 0.001 0.000 0.241 242 I C 2.247 178.329 176.117 -0.058 0.000 1.085 242 I CA 1.081 62.376 61.300 -0.008 0.000 1.378 242 I CB -0.326 37.680 38.000 0.010 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.592 121.767 121.223 -0.079 0.000 2.083 243 L HA -0.119 4.221 4.340 0.001 0.000 0.209 243 L C 2.690 179.431 176.870 -0.214 0.000 1.083 243 L CA 1.389 56.136 54.840 -0.154 0.000 0.752 243 L CB -1.205 40.754 42.059 -0.167 0.000 0.899 243 L HN 0.334 nan 8.230 nan 0.000 0.433 244 G N 0.400 109.135 108.800 -0.108 0.000 2.514 244 G HA2 -0.316 3.645 3.960 0.001 0.000 0.217 244 G HA3 -0.316 3.645 3.960 0.001 0.000 0.217 244 G C 1.376 176.184 174.900 -0.152 0.000 1.198 244 G CA 0.953 46.028 45.100 -0.041 0.000 0.780 244 G HN 0.329 nan 8.290 nan 0.000 0.565 245 N N 0.588 119.260 118.700 -0.046 0.000 2.223 245 N HA -0.030 4.711 4.740 0.001 0.000 0.185 245 N C 2.277 177.725 175.510 -0.104 0.000 1.016 245 N CA 0.697 53.744 53.050 -0.005 0.000 0.863 245 N CB -0.189 38.342 38.487 0.072 0.000 0.983 245 N HN 0.380 nan 8.380 nan 0.000 0.429 246 I N 0.660 121.132 120.570 -0.164 0.000 2.163 246 I HA -0.211 3.960 4.170 0.001 0.000 0.243 246 I C 2.430 178.372 176.117 -0.291 0.000 1.085 246 I CA 1.448 62.638 61.300 -0.183 0.000 1.347 246 I CB -0.671 37.227 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.260 108.708 108.800 -0.587 0.000 2.422 247 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 247 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 247 G C 1.864 176.409 174.900 -0.591 0.000 1.146 247 G CA 0.793 45.329 45.100 -0.940 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.355 123.956 122.820 -0.364 0.000 1.883 248 A HA 0.191 4.511 4.320 0.001 0.000 0.217 248 A C 2.847 180.460 177.584 0.047 0.000 1.186 248 A CA 2.487 54.604 52.037 0.134 0.000 0.624 248 A CB -0.943 18.185 19.000 0.212 0.000 0.822 248 A HN 0.808 nan 8.150 nan 0.000 0.444 249 A N -0.341 122.463 122.820 -0.027 0.000 1.877 249 A HA -0.066 4.254 4.320 0.001 0.000 0.216 249 A C 2.146 179.716 177.584 -0.024 0.000 1.186 249 A CA 1.505 53.526 52.037 -0.026 0.000 0.620 249 A CB -0.716 18.259 19.000 -0.041 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 L N -0.466 120.725 121.223 -0.053 0.000 2.189 250 L HA -0.208 4.133 4.340 0.001 0.000 0.214 250 L C 2.297 179.168 176.870 0.000 0.000 1.097 250 L CA 1.777 56.592 54.840 -0.042 0.000 0.764 250 L CB -0.469 41.542 42.059 -0.080 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.616 114.976 120.570 0.037 0.000 4.057 251 I HA 0.410 4.581 4.170 0.001 0.000 0.334 251 I C 1.337 177.482 176.117 0.048 0.000 1.308 251 I CA 0.633 61.972 61.300 0.066 0.000 1.125 251 I CB 0.683 38.761 38.000 0.130 0.000 1.034 251 I HN 0.097 nan 8.210 nan 0.000 0.401 252 G N 0.630 109.449 108.800 0.031 0.000 3.514 252 G HA2 0.267 4.228 3.960 0.001 0.000 0.197 252 G HA3 0.267 4.228 3.960 0.001 0.000 0.197 252 G C 0.403 175.304 174.900 0.001 0.000 1.098 252 G CA -0.115 44.992 45.100 0.011 0.000 0.884 252 G HN 1.135 nan 8.290 nan 0.000 0.433 253 G N -0.728 108.085 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.460 3.960 0.001 0.000 0.300 253 G HA3 0.500 4.460 3.960 0.001 0.000 0.300 253 G C -2.563 172.364 174.900 0.044 0.000 1.331 253 G CA 0.364 45.469 45.100 0.010 0.000 0.905 253 G HN 0.199 nan 8.290 nan 0.000 0.587 254 P HA 0.100 nan 4.420 nan 0.000 0.230 254 P C 1.614 178.945 177.300 0.052 0.000 1.158 254 P CA 1.514 64.672 63.100 0.097 0.000 0.769 254 P CB 0.166 31.931 31.700 0.107 0.000 0.807 255 G N -1.063 107.739 108.800 0.004 0.000 2.985 255 G HA2 0.026 3.987 3.960 0.001 0.000 0.209 255 G HA3 0.026 3.987 3.960 0.001 0.000 0.209 255 G C 0.911 175.793 174.900 -0.031 0.000 1.165 255 G CA 0.051 45.135 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.474 121.693 121.223 -0.008 0.000 2.808 256 L HA 0.304 4.645 4.340 0.001 0.000 0.246 256 L C -0.261 176.607 176.870 -0.004 0.000 1.153 256 L CA -0.093 54.740 54.840 -0.012 0.000 0.956 256 L CB 1.037 43.093 42.059 -0.005 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.153 121.062 119.914 -0.009 0.000 2.347 257 V HA 0.558 4.679 4.120 0.001 0.000 0.280 257 V C 0.588 176.624 176.094 -0.096 0.000 1.021 257 V CA -0.673 61.580 62.300 -0.078 0.000 0.847 257 V CB 1.255 33.030 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.022 126.781 122.820 -0.103 0.000 2.340 258 A HA 0.860 5.181 4.320 0.001 0.000 0.268 258 A C 0.521 178.045 177.584 -0.100 0.000 1.100 258 A CA 0.292 52.295 52.037 -0.057 0.000 0.803 258 A CB 0.809 19.808 19.000 -0.002 0.000 1.043 258 A HN 1.132 nan 8.150 nan 0.000 0.488 259 G N -1.020 107.753 108.800 -0.045 0.000 2.690 259 G HA2 0.811 4.772 3.960 0.001 0.000 0.293 259 G HA3 0.811 4.772 3.960 0.001 0.000 0.293 259 G C -0.952 173.932 174.900 -0.026 0.000 1.399 259 G CA 0.069 45.127 45.100 -0.070 0.000 0.890 259 G HN 1.808 nan 8.290 nan 0.000 0.485 260 A N 0.708 123.452 122.820 -0.126 0.000 2.574 260 A HA 0.796 5.117 4.320 0.001 0.000 0.297 260 A C -1.488 175.742 177.584 -0.589 0.000 1.062 260 A CA -0.847 50.938 52.037 -0.420 0.000 0.686 260 A CB 1.881 20.660 19.000 -0.368 0.000 1.285 260 A HN 0.525 nan 8.150 nan 0.000 0.403 261 N N 0.252 118.404 118.700 -0.914 0.000 2.342 261 N HA 0.749 5.490 4.740 0.001 0.000 0.293 261 N C -1.703 173.193 175.510 -1.023 0.000 1.026 261 N CA -0.044 52.568 53.050 -0.729 0.000 0.857 261 N CB 1.104 39.319 38.487 -0.453 0.000 1.256 261 N HN 0.460 nan 8.380 nan 0.000 0.484 262 F N 0.004 119.668 119.950 -0.477 0.000 2.507 262 F HA 0.686 5.214 4.527 0.001 0.000 0.325 262 F C 1.110 176.572 175.800 -0.564 0.000 1.116 262 F CA -0.687 57.054 58.000 -0.431 0.000 0.930 262 F CB 2.047 40.886 39.000 -0.269 0.000 1.146 262 F HN 0.408 nan 8.300 nan 0.000 0.447 263 G N 1.547 110.270 108.800 -0.129 0.000 2.932 263 G HA2 0.378 4.338 3.960 0.001 0.000 0.283 263 G HA3 0.378 4.338 3.960 0.001 0.000 0.283 263 G C 0.349 175.290 174.900 0.070 0.000 1.336 263 G CA -0.793 44.262 45.100 -0.075 0.000 1.056 263 G HN 0.666 nan 8.290 nan 0.000 0.522 264 R N -1.105 119.486 120.500 0.152 0.000 2.075 264 R HA -0.023 4.318 4.340 0.001 0.000 0.232 264 R C 1.151 177.447 176.300 -0.007 0.000 1.126 264 R CA 2.146 58.319 56.100 0.122 0.000 0.963 264 R CB -0.059 30.314 30.300 0.121 0.000 0.858 264 R HN 0.465 nan 8.270 nan 0.000 0.435 265 D N -1.291 118.974 120.400 -0.226 0.000 2.324 265 D HA 0.031 4.672 4.640 0.001 0.000 0.212 265 D C -0.029 176.047 176.300 -0.372 0.000 0.984 265 D CA 0.700 54.442 54.000 -0.429 0.000 0.885 265 D CB 0.237 40.524 40.800 -0.854 0.000 0.996 265 D HN 0.198 nan 8.370 nan 0.000 0.505 266 Y N 0.156 120.507 120.300 0.085 0.000 2.602 266 Y HA 0.655 5.206 4.550 0.001 0.000 0.330 266 Y C 0.029 175.922 175.900 -0.013 0.000 1.114 266 Y CA -1.501 56.627 58.100 0.046 0.000 1.182 266 Y CB 1.658 40.123 38.460 0.007 0.000 1.305 266 Y HN -0.233 nan 8.280 nan 0.000 0.502 267 A N 0.760 123.624 122.820 0.073 0.000 2.437 267 A HA 0.691 5.012 4.320 0.001 0.000 0.293 267 A C -1.973 175.374 177.584 -0.395 0.000 1.038 267 A CA -0.573 51.263 52.037 -0.336 0.000 0.708 267 A CB 0.954 19.683 19.000 -0.452 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.605 122.156 119.914 -0.604 0.000 2.487 268 V HA 0.541 4.662 4.120 0.001 0.000 0.298 268 V C -1.075 174.636 176.094 -0.637 0.000 1.028 268 V CA -0.323 61.729 62.300 -0.413 0.000 0.860 268 V CB 1.253 32.930 31.823 -0.244 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.936 123.745 119.950 -0.235 0.000 2.415 269 F HA 0.646 5.174 4.527 0.001 0.000 0.348 269 F C 0.550 176.239 175.800 -0.184 0.000 1.119 269 F CA -0.305 57.563 58.000 -0.219 0.000 1.069 269 F CB 1.395 40.301 39.000 -0.156 0.000 1.124 269 F HN 0.657 nan 8.300 nan 0.000 0.472 270 E N 3.366 123.539 120.200 -0.044 0.000 2.456 270 E HA 0.585 4.936 4.350 0.001 0.000 0.276 270 E C -3.199 173.361 176.600 -0.067 0.000 0.981 270 E CA -2.868 53.481 56.400 -0.085 0.000 0.814 270 E CB 2.062 31.678 29.700 -0.139 0.000 1.382 270 E HN 0.103 nan 8.360 nan 0.000 0.459 271 P HA 0.078 nan 4.420 nan 0.000 0.268 271 P C 0.513 177.772 177.300 -0.068 0.000 1.205 271 P CA 0.292 63.357 63.100 -0.057 0.000 0.771 271 P CB 0.725 32.398 31.700 -0.045 0.000 0.858 272 G N 1.029 109.777 108.800 -0.086 0.000 2.744 272 G HA2 -0.138 3.823 3.960 0.001 0.000 0.211 272 G HA3 -0.138 3.823 3.960 0.001 0.000 0.211 272 G C 1.426 176.300 174.900 -0.043 0.000 1.143 272 G CA 0.469 45.491 45.100 -0.130 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.520 115.194 115.700 0.023 0.000 2.499 273 S HA 0.172 4.643 4.470 0.001 0.000 0.225 273 S C 1.183 175.787 174.600 0.007 0.000 1.050 273 S CA -0.017 58.258 58.200 0.124 0.000 0.928 273 S CB 0.019 63.355 63.200 0.226 0.000 0.803 273 S HN 0.257 nan 8.310 nan 0.000 0.506 274 R N 1.604 122.077 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.259 4.340 0.001 0.000 0.259 274 R C -1.408 174.687 176.300 -0.340 0.000 1.018 274 R CA 0.469 56.480 56.100 -0.148 0.000 0.678 274 R CB -2.257 27.954 30.300 -0.148 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.206 117.874 119.070 0.016 0.000 2.717 275 H HA 0.293 4.849 4.556 0.001 0.000 0.366 275 H C 0.937 176.275 175.328 0.016 0.000 1.132 275 H CA -0.347 55.714 56.048 0.022 0.000 1.180 275 H CB 1.840 31.613 29.762 0.019 0.000 1.678 275 H HN -0.025 nan 8.280 nan 0.000 0.537 276 V N 1.037 121.046 119.914 0.157 0.000 2.788 276 V HA 0.037 4.158 4.120 0.001 0.000 0.251 276 V C 1.650 177.788 176.094 0.074 0.000 1.068 276 V CA 1.066 63.429 62.300 0.106 0.000 1.090 276 V CB -0.485 31.432 31.823 0.157 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.584 109.432 108.800 0.080 0.000 2.249 277 G HA2 -0.297 3.664 3.960 0.001 0.000 0.273 277 G HA3 -0.297 3.664 3.960 0.001 0.000 0.273 277 G C 0.731 175.642 174.900 0.017 0.000 1.036 277 G CA 0.723 45.843 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.281 121.520 121.223 0.026 0.000 2.051 278 L HA -0.216 4.125 4.340 0.001 0.000 0.214 278 L C 3.021 179.879 176.870 -0.021 0.000 1.076 278 L CA 2.558 57.391 54.840 -0.011 0.000 0.758 278 L CB -0.411 41.621 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.834 121.226 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.414 4.640 0.001 0.000 0.201 279 D C 1.484 177.773 176.300 -0.018 0.000 0.986 279 D CA 1.519 55.509 54.000 -0.017 0.000 0.847 279 D CB -0.384 40.408 40.800 -0.014 0.000 0.942 279 D HN 0.635 nan 8.370 nan 0.000 0.467 280 I N -2.498 118.061 120.570 -0.017 0.000 3.805 280 I HA 0.283 4.454 4.170 0.001 0.000 0.337 280 I C 0.277 176.383 176.117 -0.018 0.000 1.539 280 I CA -0.945 60.344 61.300 -0.019 0.000 1.176 280 I CB -0.142 37.845 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.185 122.574 120.400 -0.019 0.000 2.379 281 K HA 0.321 4.642 4.320 0.001 0.000 0.284 281 K C 1.195 177.785 176.600 -0.017 0.000 1.044 281 K CA 1.017 57.292 56.287 -0.019 0.000 0.974 281 K CB 0.438 32.926 32.500 -0.020 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.276 112.066 108.800 -0.017 0.000 2.179 282 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 282 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 282 G C 0.576 175.469 174.900 -0.011 0.000 0.977 282 G CA 0.489 45.580 45.100 -0.014 0.000 0.641 282 G HN 0.742 nan 8.290 nan 0.000 0.533 283 Q N -0.472 119.320 119.800 -0.012 0.000 2.392 283 Q HA 0.144 4.485 4.340 0.001 0.000 0.203 283 Q C 1.491 177.487 176.000 -0.007 0.000 0.917 283 Q CA 0.303 56.100 55.803 -0.010 0.000 0.939 283 Q CB 0.180 28.910 28.738 -0.013 0.000 1.063 283 Q HN 0.465 nan 8.270 nan 0.000 0.516 284 N N 0.280 118.975 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.573 4.740 0.001 0.000 0.250 284 N C 0.386 175.895 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.176 37.314 38.487 0.005 0.000 1.081 284 N HN 0.327 nan 8.380 nan 0.000 0.557 285 V N -3.057 116.850 119.914 -0.012 0.000 3.471 285 V HA 0.593 4.714 4.120 0.001 0.000 0.258 285 V C 1.236 177.309 176.094 -0.035 0.000 1.192 285 V CA 0.773 63.061 62.300 -0.019 0.000 1.116 285 V CB 0.017 31.826 31.823 -0.022 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.185 124.984 122.820 -0.034 0.000 2.448 286 A HA 0.349 4.669 4.320 0.001 0.000 0.239 286 A C 0.291 177.832 177.584 -0.071 0.000 1.080 286 A CA 0.436 52.444 52.037 -0.048 0.000 0.779 286 A CB -0.185 18.792 19.000 -0.037 0.000 1.026 286 A HN 0.634 nan 8.150 nan 0.000 0.499 287 N N 0.492 119.134 118.700 -0.097 0.000 2.424 287 N HA 0.463 5.204 4.740 0.001 0.000 0.271 287 N C -2.458 172.997 175.510 -0.092 0.000 0.985 287 N CA -2.284 50.670 53.050 -0.160 0.000 0.921 287 N CB 1.715 40.077 38.487 -0.209 0.000 1.149 287 N HN 0.177 nan 8.380 nan 0.000 0.492 288 P HA 0.182 nan 4.420 nan 0.000 0.261 288 P C 0.745 178.085 177.300 0.067 0.000 1.268 288 P CA 0.136 63.255 63.100 0.033 0.000 0.833 288 P CB 0.395 32.155 31.700 0.099 0.000 1.231 289 T N 0.275 114.863 114.554 0.057 0.000 2.653 289 T HA -0.240 4.111 4.350 0.001 0.000 0.268 289 T C 1.898 176.618 174.700 0.033 0.000 1.035 289 T CA 2.112 64.263 62.100 0.085 0.000 1.154 289 T CB -0.881 67.989 68.868 0.003 0.000 0.862 289 T HN 0.113 nan 8.240 nan 0.000 0.441 290 A N 1.625 124.443 122.820 -0.003 0.000 1.859 290 A HA -0.212 4.109 4.320 0.001 0.000 0.218 290 A C 2.296 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.448 54.477 52.037 -0.012 0.000 0.639 290 A CB -0.943 18.046 19.000 -0.018 0.000 0.835 290 A HN 0.407 nan 8.150 nan 0.000 0.450 291 M N 0.061 119.644 119.600 -0.028 0.000 2.082 291 M HA -0.129 4.351 4.480 0.001 0.000 0.258 291 M C 1.901 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.756 57.022 55.300 -0.057 0.000 1.102 291 M CB -0.775 31.771 32.600 -0.090 0.000 1.336 291 M HN 0.452 nan 8.290 nan 0.000 0.404 292 I N -0.996 119.566 120.570 -0.013 0.000 2.179 292 I HA -0.334 3.837 4.170 0.001 0.000 0.242 292 I C 2.260 178.404 176.117 0.044 0.000 1.088 292 I CA 1.162 62.470 61.300 0.013 0.000 1.357 292 I CB -0.655 37.382 38.000 0.063 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.516 121.772 121.223 0.054 0.000 2.083 293 L HA -0.181 4.160 4.340 0.001 0.000 0.209 293 L C 2.763 179.666 176.870 0.054 0.000 1.083 293 L CA 1.880 56.765 54.840 0.075 0.000 0.752 293 L CB -0.599 41.505 42.059 0.076 0.000 0.899 293 L HN 0.399 nan 8.230 nan 0.000 0.433 294 S N -1.540 114.179 115.700 0.031 0.000 2.453 294 S HA -0.141 4.330 4.470 0.001 0.000 0.231 294 S C 2.097 176.687 174.600 -0.017 0.000 1.005 294 S CA 0.927 59.154 58.200 0.046 0.000 0.949 294 S CB -0.208 63.025 63.200 0.055 0.000 0.774 294 S HN 0.463 nan 8.310 nan 0.000 0.510 295 S N 2.654 118.334 115.700 -0.032 0.000 2.382 295 S HA -0.184 4.287 4.470 0.001 0.000 0.228 295 S C 2.177 176.782 174.600 0.009 0.000 1.027 295 S CA 2.007 60.176 58.200 -0.053 0.000 0.991 295 S CB -1.348 61.799 63.200 -0.090 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.548 115.134 114.554 0.054 0.000 2.821 296 T HA 0.053 4.403 4.350 0.001 0.000 0.267 296 T C 1.929 176.624 174.700 -0.008 0.000 1.046 296 T CA 1.184 63.326 62.100 0.070 0.000 1.139 296 T CB -0.782 68.144 68.868 0.098 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.091 121.291 121.223 -0.038 0.000 2.079 297 L HA -0.064 4.276 4.340 0.001 0.000 0.210 297 L C 2.950 179.633 176.870 -0.311 0.000 1.081 297 L CA 2.149 56.974 54.840 -0.025 0.000 0.752 297 L CB -0.532 41.609 42.059 0.138 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.397 118.700 119.600 -0.838 0.000 2.132 298 M HA -0.203 4.278 4.480 0.001 0.000 0.263 298 M C 2.209 178.285 176.300 -0.373 0.000 1.065 298 M CA 1.657 56.215 55.300 -1.237 0.000 1.122 298 M CB 0.031 31.974 32.600 -1.095 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.616 121.731 121.223 -0.179 0.000 1.970 299 L HA -0.278 4.062 4.340 0.001 0.000 0.212 299 L C 2.318 179.165 176.870 -0.038 0.000 1.071 299 L CA 1.438 56.223 54.840 -0.093 0.000 0.751 299 L CB -1.405 40.638 42.059 -0.026 0.000 0.889 299 L HN 0.381 nan 8.230 nan 0.000 0.432 300 N N -0.741 117.970 118.700 0.018 0.000 2.132 300 N HA -0.278 4.463 4.740 0.001 0.000 0.191 300 N C 1.808 177.381 175.510 0.105 0.000 1.015 300 N CA 1.877 54.971 53.050 0.074 0.000 0.864 300 N CB -0.437 38.124 38.487 0.124 0.000 1.006 300 N HN 0.457 nan 8.380 nan 0.000 0.430 301 H N 1.222 120.316 119.070 0.039 0.000 2.253 301 H HA -0.045 4.512 4.556 0.001 0.000 0.299 301 H C 1.205 176.553 175.328 0.033 0.000 1.064 301 H CA 1.500 57.627 56.048 0.132 0.000 1.264 301 H CB -0.341 29.611 29.762 0.316 0.000 1.371 301 H HN 0.074 nan 8.280 nan 0.000 0.493 302 L N -0.667 120.517 121.223 -0.066 0.000 2.798 302 L HA 0.332 4.673 4.340 0.001 0.000 0.254 302 L C 1.698 178.446 176.870 -0.204 0.000 1.176 302 L CA 0.781 55.446 54.840 -0.292 0.000 0.991 302 L CB -1.021 40.586 42.059 -0.753 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.296 107.460 108.800 -0.074 0.000 2.234 303 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 303 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 303 G C 0.834 175.761 174.900 0.045 0.000 0.987 303 G CA 0.600 45.705 45.100 0.007 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.426 121.670 121.223 0.036 0.000 1.886 304 L HA -0.101 4.240 4.340 0.001 0.000 0.226 304 L C 2.353 179.285 176.870 0.102 0.000 1.091 304 L CA 2.888 57.798 54.840 0.117 0.000 0.799 304 L CB -0.730 41.384 42.059 0.091 0.000 0.889 304 L HN 0.904 nan 8.230 nan 0.000 0.429 305 N N -1.573 117.185 118.700 0.097 0.000 2.946 305 N HA -0.302 4.439 4.740 0.001 0.000 0.223 305 N C 0.698 176.229 175.510 0.035 0.000 0.850 305 N CA 1.822 54.910 53.050 0.064 0.000 1.057 305 N CB -1.406 37.108 38.487 0.046 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.483 119.719 120.200 0.003 0.000 2.047 306 E HA -0.019 4.332 4.350 0.001 0.000 0.191 306 E C 1.516 178.054 176.600 -0.104 0.000 0.987 306 E CA 1.889 58.233 56.400 -0.094 0.000 0.799 306 E CB -0.529 29.050 29.700 -0.202 0.000 0.752 306 E HN 0.640 nan 8.360 nan 0.000 0.449 307 Y N 1.011 121.277 120.300 -0.056 0.000 2.128 307 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.045 0.000 1.154 307 Y CA 1.083 59.138 58.100 -0.076 0.000 1.149 307 Y CB -0.551 37.819 38.460 -0.150 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.315 122.588 122.820 0.139 0.000 1.845 308 A HA -0.223 4.097 4.320 0.001 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.385 54.479 52.037 0.095 0.000 0.616 308 A CB -1.409 17.634 19.000 0.072 0.000 0.832 308 A HN 0.406 nan 8.150 nan 0.000 0.443 309 T N -0.729 113.848 114.554 0.039 0.000 2.685 309 T HA -0.223 4.128 4.350 0.001 0.000 0.268 309 T C 2.013 176.721 174.700 0.013 0.000 1.034 309 T CA 1.864 63.972 62.100 0.013 0.000 1.149 309 T CB -0.266 68.599 68.868 -0.005 0.000 0.860 309 T HN 0.509 nan 8.240 nan 0.000 0.449 310 R N 0.539 121.048 120.500 0.014 0.000 2.126 310 R HA -0.012 4.329 4.340 0.001 0.000 0.224 310 R C 2.574 178.901 176.300 0.045 0.000 1.128 310 R CA 1.846 57.954 56.100 0.014 0.000 0.895 310 R CB -0.552 29.747 30.300 -0.001 0.000 0.817 310 R HN 0.543 nan 8.270 nan 0.000 0.435 311 I N 0.333 120.951 120.570 0.079 0.000 3.010 311 I HA -0.146 4.025 4.170 0.001 0.000 0.271 311 I C 1.842 178.022 176.117 0.105 0.000 1.293 311 I CA 1.762 63.119 61.300 0.094 0.000 1.452 311 I CB -0.169 37.913 38.000 0.137 0.000 1.082 311 I HN 0.269 nan 8.210 nan 0.000 0.484 312 S N 1.401 117.165 115.700 0.106 0.000 2.371 312 S HA -0.085 4.386 4.470 0.001 0.000 0.221 312 S C 1.984 176.687 174.600 0.172 0.000 1.036 312 S CA 0.514 58.807 58.200 0.155 0.000 0.965 312 S CB -0.370 62.894 63.200 0.106 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.525 121.968 120.400 0.070 0.000 2.113 313 K HA -0.046 4.275 4.320 0.001 0.000 0.208 313 K C 2.487 179.141 176.600 0.090 0.000 1.047 313 K CA 1.245 57.568 56.287 0.059 0.000 0.928 313 K CB -0.629 31.881 32.500 0.017 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.121 123.979 122.820 0.063 0.000 1.841 314 A HA -0.180 4.141 4.320 0.001 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.077 54.129 52.037 0.024 0.000 0.621 314 A CB -1.055 17.947 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.714 119.223 119.914 0.038 0.000 2.407 315 V HA -0.263 3.857 4.120 0.001 0.000 0.248 315 V C 2.190 178.335 176.094 0.086 0.000 1.055 315 V CA 2.955 65.269 62.300 0.023 0.000 1.049 315 V CB -1.085 30.779 31.823 0.069 0.000 0.662 315 V HN 0.698 nan 8.190 nan 0.000 0.455 316 H N 0.439 119.546 119.070 0.062 0.000 2.319 316 H HA -0.143 4.413 4.556 0.001 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.542 58.632 56.048 0.069 0.000 1.302 316 H CB -0.083 29.712 29.762 0.055 0.000 1.373 316 H HN 0.661 nan 8.280 nan 0.000 0.497 317 E N -0.400 119.896 120.200 0.161 0.000 2.047 317 E HA -0.172 4.178 4.350 0.001 0.000 0.191 317 E C 1.913 178.556 176.600 0.072 0.000 0.987 317 E CA 1.549 58.007 56.400 0.097 0.000 0.799 317 E CB 0.051 29.789 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.008 116.587 114.554 0.042 0.000 2.624 318 T HA -0.228 4.122 4.350 0.001 0.000 0.268 318 T C 1.958 176.739 174.700 0.135 0.000 1.041 318 T CA 1.893 64.009 62.100 0.026 0.000 1.159 318 T CB -0.413 68.374 68.868 -0.135 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.014 120.665 120.570 0.182 0.000 2.500 319 I HA 0.109 4.280 4.170 0.001 0.000 0.252 319 I C 2.587 178.768 176.117 0.107 0.000 1.142 319 I CA 1.186 62.601 61.300 0.190 0.000 1.451 319 I CB -0.464 37.631 38.000 0.158 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.964 123.838 122.820 0.090 0.000 1.940 320 A HA -0.151 4.170 4.320 0.001 0.000 0.219 320 A C 1.625 179.253 177.584 0.073 0.000 1.176 320 A CA 1.192 53.275 52.037 0.077 0.000 0.631 320 A CB -0.764 18.286 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.652 120.901 120.200 0.080 0.000 1.842 321 E HA 0.330 4.681 4.350 0.001 0.000 0.278 321 E C 1.393 178.046 176.600 0.089 0.000 1.171 321 E CA -0.030 56.416 56.400 0.076 0.000 1.127 321 E CB -0.544 29.200 29.700 0.074 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.600 112.444 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.575 3.960 0.001 0.000 0.734 322 G HA3 -0.386 3.575 3.960 0.001 0.000 0.734 322 G C 0.168 175.123 174.900 0.091 0.000 1.327 322 G CA 0.273 45.414 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.562 119.883 120.400 0.075 0.000 2.344 323 K HA 0.409 4.730 4.320 0.001 0.000 0.260 323 K C 0.900 177.600 176.600 0.167 0.000 0.988 323 K CA 1.091 57.423 56.287 0.077 0.000 0.909 323 K CB -0.021 32.490 32.500 0.018 0.000 0.968 323 K HN 0.886 nan 8.250 nan 0.000 0.505 324 H N -3.001 116.112 119.070 0.072 0.000 3.615 324 H HA -0.173 4.384 4.556 0.001 0.000 0.166 324 H C -0.276 175.169 175.328 0.194 0.000 0.882 324 H CA 0.685 56.796 56.048 0.104 0.000 1.228 324 H CB -0.524 29.289 29.762 0.084 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N -0.020 114.701 114.554 0.279 0.000 2.874 325 T HA 0.317 4.668 4.350 0.001 0.000 0.281 325 T C 0.504 175.225 174.700 0.035 0.000 0.994 325 T CA 0.476 62.695 62.100 0.198 0.000 1.015 325 T CB 1.384 70.309 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.474 115.901 114.554 -0.211 0.000 2.849 326 T HA 0.239 4.590 4.350 0.001 0.000 0.284 326 T C 1.604 176.227 174.700 -0.130 0.000 1.004 326 T CA -0.472 61.513 62.100 -0.192 0.000 1.021 326 T CB 0.631 69.282 68.868 -0.362 0.000 1.013 326 T HN 0.686 nan 8.240 nan 0.000 0.527 327 R N 1.452 121.902 120.500 -0.084 0.000 2.136 327 R HA -0.186 4.155 4.340 0.001 0.000 0.242 327 R C 1.696 177.957 176.300 -0.066 0.000 1.131 327 R CA 2.891 58.956 56.100 -0.059 0.000 0.937 327 R CB -0.993 29.279 30.300 -0.047 0.000 0.863 327 R HN 0.937 nan 8.270 nan 0.000 0.435 328 D N -0.217 120.132 120.400 -0.083 0.000 2.310 328 D HA -0.148 4.493 4.640 0.001 0.000 0.212 328 D C 1.946 178.203 176.300 -0.072 0.000 0.965 328 D CA 1.020 54.975 54.000 -0.075 0.000 0.879 328 D CB -0.209 40.542 40.800 -0.082 0.000 0.921 328 D HN 0.470 nan 8.370 nan 0.000 0.510 329 I N -0.028 120.488 120.570 -0.089 0.000 3.226 329 I HA 0.146 4.317 4.170 0.001 0.000 0.277 329 I C 1.702 177.794 176.117 -0.042 0.000 1.243 329 I CA 0.798 62.055 61.300 -0.071 0.000 1.459 329 I CB 0.281 38.223 38.000 -0.097 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.630 109.406 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.851 3.960 0.001 0.000 0.142 330 G HA3 -0.110 3.851 3.960 0.001 0.000 0.142 330 G C 0.362 175.254 174.900 -0.014 0.000 1.019 330 G CA -0.382 44.705 45.100 -0.022 0.000 0.699 330 G HN 0.505 nan 8.290 nan 0.000 0.495 331 G N -0.275 108.514 108.800 -0.019 0.000 2.583 331 G HA2 0.666 4.627 3.960 0.001 0.000 0.280 331 G HA3 0.666 4.627 3.960 0.001 0.000 0.280 331 G C 0.893 175.791 174.900 -0.004 0.000 1.376 331 G CA 0.781 45.881 45.100 0.000 0.000 1.043 331 G HN 1.214 nan 8.290 nan 0.000 0.538 332 S N -1.690 114.016 115.700 0.010 0.000 2.847 332 S HA 0.328 4.798 4.470 0.001 0.000 0.254 332 S C 0.536 175.150 174.600 0.022 0.000 1.039 332 S CA -0.196 58.007 58.200 0.006 0.000 1.113 332 S CB 0.387 63.586 63.200 -0.002 0.000 1.092 332 S HN 0.357 nan 8.310 nan 0.000 0.620 333 S N 3.159 118.892 115.700 0.054 0.000 2.603 333 S HA 0.595 5.066 4.470 0.001 0.000 0.268 333 S C 0.553 175.197 174.600 0.072 0.000 1.317 333 S CA -0.341 57.919 58.200 0.101 0.000 1.012 333 S CB 1.089 64.422 63.200 0.222 0.000 0.926 333 S HN 0.713 nan 8.310 nan 0.000 0.539 334 S N 1.274 117.025 115.700 0.085 0.000 2.693 334 S HA 0.258 4.729 4.470 0.001 0.000 0.276 334 S C 1.327 175.981 174.600 0.091 0.000 1.192 334 S CA -0.512 57.724 58.200 0.060 0.000 0.994 334 S CB 0.635 63.864 63.200 0.048 0.000 1.012 334 S HN 0.616 nan 8.310 nan 0.000 0.550 335 T N 1.509 116.099 114.554 0.060 0.000 2.653 335 T HA -0.157 4.193 4.350 0.001 0.000 0.268 335 T C 1.844 176.614 174.700 0.117 0.000 1.035 335 T CA 2.290 64.442 62.100 0.086 0.000 1.154 335 T CB -1.176 67.716 68.868 0.039 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.834 116.433 114.554 0.075 0.000 2.665 336 T HA -0.156 4.195 4.350 0.001 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.647 63.783 62.100 0.061 0.000 1.151 336 T CB -0.573 68.322 68.868 0.045 0.000 0.862 336 T HN 0.413 nan 8.240 nan 0.000 0.438 337 D N 0.114 120.578 120.400 0.107 0.000 2.117 337 D HA -0.023 4.618 4.640 0.001 0.000 0.198 337 D C 1.736 178.088 176.300 0.086 0.000 0.982 337 D CA 0.649 54.722 54.000 0.121 0.000 0.828 337 D CB -0.543 40.378 40.800 0.202 0.000 0.967 337 D HN 0.356 nan 8.370 nan 0.000 0.464 338 F N 2.021 121.969 119.950 -0.002 0.000 2.095 338 F HA -0.226 4.301 4.527 0.001 0.000 0.298 338 F C 2.308 178.075 175.800 -0.054 0.000 1.104 338 F CA 1.464 59.443 58.000 -0.035 0.000 1.232 338 F CB -0.616 38.379 39.000 -0.009 0.000 0.987 338 F HN -0.142 nan 8.300 nan 0.000 0.475 339 T N 0.961 115.503 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.108 4.350 0.001 0.000 0.267 339 T C 1.658 176.262 174.700 -0.159 0.000 1.040 339 T CA 1.826 63.864 62.100 -0.104 0.000 1.156 339 T CB -0.444 68.423 68.868 -0.001 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.791 119.424 118.700 -0.112 0.000 2.381 340 N HA -0.046 4.695 4.740 0.001 0.000 0.182 340 N C 1.848 177.252 175.510 -0.177 0.000 1.025 340 N CA 0.540 53.527 53.050 -0.105 0.000 0.888 340 N CB -0.232 38.224 38.487 -0.052 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.912 120.932 120.200 -0.299 0.000 2.106 341 E HA -0.036 4.315 4.350 0.001 0.000 0.192 341 E C 1.974 178.405 176.600 -0.281 0.000 0.984 341 E CA 0.328 56.510 56.400 -0.363 0.000 0.806 341 E CB 0.064 29.440 29.700 -0.539 0.000 0.750 341 E HN 0.307 nan 8.360 nan 0.000 0.458 342 I N 1.269 121.637 120.570 -0.336 0.000 2.163 342 I HA -0.262 3.909 4.170 0.001 0.000 0.240 342 I C 2.706 178.747 176.117 -0.127 0.000 1.081 342 I CA 0.925 62.075 61.300 -0.250 0.000 1.353 342 I CB -1.455 36.373 38.000 -0.286 0.000 1.054 342 I HN 0.115 nan 8.210 nan 0.000 0.407 343 I N 0.859 121.368 120.570 -0.101 0.000 2.335 343 I HA -0.257 3.914 4.170 0.001 0.000 0.251 343 I C 2.212 178.304 176.117 -0.042 0.000 1.129 343 I CA 1.977 63.251 61.300 -0.042 0.000 1.402 343 I CB -1.071 36.917 38.000 -0.020 0.000 1.069 343 I HN 0.169 nan 8.210 nan 0.000 0.424 344 N N 1.563 120.221 118.700 -0.069 0.000 2.062 344 N HA -0.173 4.568 4.740 0.001 0.000 0.191 344 N C 1.779 177.262 175.510 -0.044 0.000 1.042 344 N CA 1.788 54.806 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.208 38.487 -0.070 0.000 1.024 344 N HN 0.358 nan 8.380 nan 0.000 0.424 345 K N -0.373 119.990 120.400 -0.061 0.000 2.152 345 K HA -0.134 4.187 4.320 0.001 0.000 0.206 345 K C 1.681 178.266 176.600 -0.025 0.000 1.048 345 K CA 0.769 57.031 56.287 -0.041 0.000 0.933 345 K CB -0.252 32.217 32.500 -0.051 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.196 122.404 121.223 -0.025 0.000 2.141 346 L HA -0.107 4.234 4.340 0.001 0.000 0.209 346 L C 2.127 178.995 176.870 -0.003 0.000 1.094 346 L CA 1.664 56.500 54.840 -0.007 0.000 0.763 346 L CB -0.644 41.418 42.059 0.004 0.000 0.908 346 L HN 0.125 nan 8.230 nan 0.000 0.437 347 S N -2.793 112.904 115.700 -0.006 0.000 2.603 347 S HA -0.050 4.420 4.470 0.001 0.000 0.229 347 S C 1.246 175.844 174.600 -0.004 0.000 0.972 347 S CA 0.730 58.929 58.200 -0.001 0.000 0.935 347 S CB -0.876 62.324 63.200 -0.001 0.000 0.769 347 S HN 0.569 nan 8.310 nan 0.000 0.536 348 T N -1.864 112.686 114.554 -0.006 0.000 3.337 348 T HA 0.470 4.820 4.350 0.001 0.000 0.299 348 T C 0.205 174.900 174.700 -0.008 0.000 0.998 348 T CA -0.622 61.475 62.100 -0.006 0.000 0.948 348 T CB -0.228 68.637 68.868 -0.004 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.594 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.481 4.480 0.001 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411