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 2w5h_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTGSYGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXHRDL KPANVFLDGK DATA SEQUENCE QNVKLGDFGL ARXXXHDTSF AKAFVGTPYY MSPEQMNXXS YNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.696 174.600 0.160 0.000 1.055 3 S CA 0.000 58.291 58.200 0.151 0.000 1.107 3 S CB 0.000 63.260 63.200 0.100 0.000 0.593 4 R N 1.079 121.681 120.500 0.170 0.000 2.711 4 R HA 0.932 5.295 4.340 0.038 0.000 0.284 4 R C 1.032 177.478 176.300 0.243 0.000 0.968 4 R CA 0.229 56.425 56.100 0.160 0.000 0.924 4 R CB 0.245 30.604 30.300 0.098 0.000 1.162 4 R HN 1.318 nan 8.270 nan 0.000 0.465 5 A N 0.333 123.271 122.820 0.197 0.000 2.015 5 A HA -0.127 4.216 4.320 0.038 0.000 0.219 5 A C 1.747 179.480 177.584 0.248 0.000 1.163 5 A CA 1.758 53.923 52.037 0.214 0.000 0.646 5 A CB -0.268 18.757 19.000 0.042 0.000 0.806 5 A HN 0.937 nan 8.150 nan 0.000 0.448 6 E N -0.290 119.998 120.200 0.146 0.000 2.418 6 E HA -0.136 4.236 4.350 0.038 0.000 0.197 6 E C 0.131 176.747 176.600 0.026 0.000 1.026 6 E CA 0.887 57.337 56.400 0.082 0.000 0.862 6 E CB -0.252 29.477 29.700 0.049 0.000 0.799 6 E HN 0.441 nan 8.360 nan 0.000 0.518 7 D N -0.075 120.328 120.400 0.005 0.000 2.363 7 D HA 0.013 4.675 4.640 0.038 0.000 0.226 7 D C -0.463 175.532 176.300 -0.509 0.000 1.020 7 D CA 0.668 54.516 54.000 -0.253 0.000 0.892 7 D CB 0.025 40.612 40.800 -0.355 0.000 0.900 7 D HN 0.269 nan 8.370 nan 0.000 0.531 8 Y N -0.142 120.133 120.300 -0.042 0.000 2.576 8 Y HA 0.376 4.949 4.550 0.037 0.000 0.346 8 Y C 0.077 175.869 175.900 -0.180 0.000 1.018 8 Y CA -1.230 56.778 58.100 -0.153 0.000 1.050 8 Y CB 1.779 40.084 38.460 -0.258 0.000 1.280 8 Y HN -0.355 nan 8.280 nan 0.000 0.474 9 E N 1.108 121.254 120.200 -0.091 0.000 2.199 9 E HA 0.505 4.878 4.350 0.038 0.000 0.265 9 E C -1.638 174.806 176.600 -0.260 0.000 0.882 9 E CA -0.741 55.580 56.400 -0.132 0.000 0.759 9 E CB 1.606 31.248 29.700 -0.096 0.000 1.148 9 E HN 0.507 nan 8.360 nan 0.000 0.412 10 V N 6.712 126.473 119.914 -0.254 0.000 2.485 10 V HA -0.049 4.093 4.120 0.038 0.000 0.287 10 V C 1.459 177.436 176.094 -0.195 0.000 1.022 10 V CA 0.532 62.652 62.300 -0.300 0.000 1.067 10 V CB 0.523 32.272 31.823 -0.124 0.000 0.967 10 V HN 0.859 nan 8.190 nan 0.000 0.479 11 L N 5.526 126.588 121.223 -0.269 0.000 2.049 11 L HA 0.128 4.491 4.340 0.038 0.000 0.203 11 L C 0.431 177.318 176.870 0.027 0.000 1.074 11 L CA 1.209 55.962 54.840 -0.144 0.000 0.749 11 L CB -0.046 41.861 42.059 -0.254 0.000 0.907 11 L HN 0.866 nan 8.230 nan 0.000 0.439 12 Y N -4.743 115.483 120.300 -0.123 0.000 2.765 12 Y HA 0.281 4.843 4.550 0.021 0.000 0.350 12 Y C -0.814 175.053 175.900 -0.054 0.000 1.196 12 Y CA -1.636 56.423 58.100 -0.068 0.000 1.119 12 Y CB 0.048 38.475 38.460 -0.055 0.000 1.368 12 Y HN -0.344 nan 8.280 nan 0.000 0.463 13 T N 3.155 117.826 114.554 0.195 0.000 2.814 13 T HA 0.342 4.715 4.350 0.038 0.000 0.297 13 T C 1.163 175.991 174.700 0.213 0.000 0.956 13 T CA -0.084 62.095 62.100 0.133 0.000 1.123 13 T CB 0.516 69.463 68.868 0.132 0.000 0.902 13 T HN 0.676 nan 8.240 nan 0.000 0.528 14 I N 1.583 122.217 120.570 0.105 0.000 2.429 14 I HA 0.253 4.446 4.170 0.038 0.000 0.247 14 I C 1.421 177.625 176.117 0.145 0.000 1.099 14 I CA 0.406 61.801 61.300 0.158 0.000 1.422 14 I CB 0.143 38.195 38.000 0.087 0.000 1.112 14 I HN 0.717 nan 8.210 nan 0.000 0.430 15 G N -0.190 108.676 108.800 0.109 0.000 2.702 15 G HA2 0.346 4.329 3.960 0.038 0.000 0.296 15 G HA3 0.346 4.329 3.960 0.038 0.000 0.296 15 G C -1.042 173.908 174.900 0.083 0.000 1.463 15 G CA -0.456 44.702 45.100 0.096 0.000 0.890 15 G HN -0.168 nan 8.290 nan 0.000 0.534 16 T N 1.526 116.122 114.554 0.070 0.000 2.737 16 T HA 0.550 4.923 4.350 0.038 0.000 0.296 16 T C 1.094 175.825 174.700 0.052 0.000 0.922 16 T CA 0.471 62.607 62.100 0.059 0.000 1.079 16 T CB 1.246 70.141 68.868 0.045 0.000 0.892 16 T HN 0.862 nan 8.240 nan 0.000 0.514 17 G N 1.563 110.400 108.800 0.062 0.000 2.621 17 G HA2 0.259 4.242 3.960 0.038 0.000 0.271 17 G HA3 0.259 4.242 3.960 0.038 0.000 0.271 17 G C 1.058 175.961 174.900 0.005 0.000 1.236 17 G CA -0.772 44.370 45.100 0.070 0.000 0.958 17 G HN 0.632 nan 8.290 nan 0.000 0.512 18 S N -1.087 114.574 115.700 -0.065 0.000 2.447 18 S HA -0.040 4.452 4.470 0.038 0.000 0.233 18 S C 0.448 174.738 174.600 -0.517 0.000 1.006 18 S CA 1.056 59.041 58.200 -0.358 0.000 0.957 18 S CB -0.213 62.626 63.200 -0.602 0.000 0.773 18 S HN 0.543 nan 8.310 nan 0.000 0.507 19 Y N 0.892 121.224 120.300 0.053 0.000 2.672 19 Y HA 0.538 5.110 4.550 0.036 0.000 0.272 19 Y C 0.849 176.774 175.900 0.041 0.000 1.055 19 Y CA -0.336 57.790 58.100 0.044 0.000 1.151 19 Y CB 0.461 38.958 38.460 0.062 0.000 1.190 19 Y HN 0.209 nan 8.280 nan 0.000 0.574 20 G N 0.423 109.291 108.800 0.114 0.000 2.392 20 G HA2 -0.034 3.949 3.960 0.038 0.000 0.677 20 G HA3 -0.034 3.949 3.960 0.038 0.000 0.677 20 G C -1.147 173.799 174.900 0.077 0.000 1.334 20 G CA -1.444 43.703 45.100 0.078 0.000 0.961 20 G HN 0.147 nan 8.290 nan 0.000 0.616 21 R N -1.166 119.379 120.500 0.075 0.000 2.539 21 R HA 0.499 4.862 4.340 0.038 0.000 0.275 21 R C 0.194 176.565 176.300 0.118 0.000 1.077 21 R CA 0.020 56.179 56.100 0.098 0.000 1.097 21 R CB 1.284 31.656 30.300 0.120 0.000 1.018 21 R HN 0.677 nan 8.270 nan 0.000 0.483 22 C N 3.051 122.412 119.300 0.101 0.000 2.319 22 C HA 0.353 4.835 4.460 0.038 0.000 0.335 22 C C -0.605 174.438 174.990 0.088 0.000 1.274 22 C CA -0.296 58.776 59.018 0.090 0.000 1.806 22 C CB 0.397 28.156 27.740 0.032 0.000 2.329 22 C HN 0.723 nan 8.230 nan 0.000 0.524 23 Q N 3.301 123.153 119.800 0.086 0.000 2.372 23 Q HA 0.363 4.726 4.340 0.038 0.000 0.273 23 Q C -1.253 174.519 176.000 -0.379 0.000 1.078 23 Q CA -0.562 55.179 55.803 -0.104 0.000 0.806 23 Q CB 2.330 31.074 28.738 0.009 0.000 1.332 23 Q HN 0.701 nan 8.270 nan 0.000 0.435 24 K N 3.294 123.360 120.400 -0.557 0.000 2.297 24 K HA 0.424 4.767 4.320 0.038 0.000 0.286 24 K C -0.695 175.479 176.600 -0.711 0.000 1.053 24 K CA -0.117 55.733 56.287 -0.728 0.000 0.940 24 K CB 0.370 32.225 32.500 -1.075 0.000 1.019 24 K HN 0.580 nan 8.250 nan 0.000 0.475 25 I N 0.225 120.390 120.570 -0.675 0.000 2.934 25 I HA 0.565 4.757 4.170 0.038 0.000 0.306 25 I C -1.140 174.726 176.117 -0.417 0.000 1.110 25 I CA -1.255 59.657 61.300 -0.646 0.000 1.019 25 I CB 2.152 39.541 38.000 -1.018 0.000 1.227 25 I HN 0.531 nan 8.210 nan 0.000 0.434 26 R N 3.780 124.104 120.500 -0.293 0.000 2.439 26 R HA 0.427 4.790 4.340 0.038 0.000 0.310 26 R C -0.809 175.428 176.300 -0.105 0.000 0.955 26 R CA -0.752 55.238 56.100 -0.183 0.000 0.853 26 R CB 1.626 31.828 30.300 -0.165 0.000 1.171 26 R HN 0.876 nan 8.270 nan 0.000 0.449 27 R N 4.278 124.729 120.500 -0.081 0.000 2.401 27 R HA 0.056 4.419 4.340 0.038 0.000 0.299 27 R C 0.231 176.404 176.300 -0.211 0.000 1.064 27 R CA 0.154 56.130 56.100 -0.206 0.000 1.000 27 R CB 0.798 30.984 30.300 -0.190 0.000 0.973 27 R HN 0.717 nan 8.270 nan 0.000 0.438 28 K N 1.607 121.854 120.400 -0.254 0.000 2.057 28 K HA -0.143 4.199 4.320 0.038 0.000 0.206 28 K C 2.053 178.574 176.600 -0.132 0.000 1.050 28 K CA 1.861 58.049 56.287 -0.164 0.000 0.935 28 K CB -0.009 32.401 32.500 -0.150 0.000 0.715 28 K HN 0.746 nan 8.250 nan 0.000 0.439 29 S N 2.023 117.633 115.700 -0.150 0.000 2.365 29 S HA -0.190 4.303 4.470 0.038 0.000 0.225 29 S C 1.426 175.981 174.600 -0.076 0.000 1.039 29 S CA 1.904 60.043 58.200 -0.103 0.000 1.033 29 S CB -0.305 62.833 63.200 -0.102 0.000 0.887 29 S HN 0.438 nan 8.310 nan 0.000 0.447 30 D N -1.365 118.988 120.400 -0.079 0.000 2.520 30 D HA 0.287 4.950 4.640 0.038 0.000 0.223 30 D C 1.236 177.501 176.300 -0.057 0.000 1.186 30 D CA 0.426 54.393 54.000 -0.055 0.000 0.821 30 D CB -0.410 40.367 40.800 -0.037 0.000 1.072 30 D HN 0.710 nan 8.370 nan 0.000 0.518 31 G N 1.057 109.810 108.800 -0.078 0.000 2.147 31 G HA2 -0.300 3.683 3.960 0.038 0.000 0.244 31 G HA3 -0.300 3.683 3.960 0.038 0.000 0.244 31 G C 0.155 175.007 174.900 -0.080 0.000 1.005 31 G CA -0.042 45.011 45.100 -0.078 0.000 0.713 31 G HN 0.319 nan 8.290 nan 0.000 0.515 32 K N 0.904 121.253 120.400 -0.085 0.000 2.419 32 K HA 0.158 4.501 4.320 0.038 0.000 0.282 32 K C 1.100 177.624 176.600 -0.127 0.000 1.056 32 K CA -0.311 55.922 56.287 -0.091 0.000 1.035 32 K CB 0.021 32.461 32.500 -0.101 0.000 0.921 32 K HN 0.238 nan 8.250 nan 0.000 0.472 33 I N 6.596 127.095 120.570 -0.118 0.000 2.533 33 I HA 0.073 4.265 4.170 0.038 0.000 0.284 33 I C 0.746 176.751 176.117 -0.187 0.000 1.109 33 I CA 0.163 61.358 61.300 -0.175 0.000 1.412 33 I CB -0.194 37.710 38.000 -0.160 0.000 1.396 33 I HN 0.468 nan 8.210 nan 0.000 0.543 34 L N 6.249 127.307 121.223 -0.275 0.000 2.503 34 L HA 0.720 5.083 4.340 0.038 0.000 0.248 34 L C -0.496 176.188 176.870 -0.311 0.000 1.126 34 L CA -0.925 53.756 54.840 -0.265 0.000 0.929 34 L CB 2.156 44.012 42.059 -0.339 0.000 1.544 34 L HN 0.406 nan 8.230 nan 0.000 0.404 35 V N -2.689 117.088 119.914 -0.228 0.000 3.074 35 V HA 0.804 4.947 4.120 0.038 0.000 0.314 35 V C -1.955 174.054 176.094 -0.142 0.000 1.117 35 V CA -0.490 61.666 62.300 -0.241 0.000 1.014 35 V CB 2.031 33.790 31.823 -0.107 0.000 1.057 35 V HN 0.846 nan 8.190 nan 0.000 0.438 36 W N 0.435 121.626 121.300 -0.181 0.000 3.031 36 W HA 0.886 5.570 4.660 0.040 0.000 0.337 36 W C -1.315 175.156 176.519 -0.080 0.000 1.187 36 W CA -1.958 55.309 57.345 -0.130 0.000 1.166 36 W CB 0.880 30.254 29.460 -0.143 0.000 1.437 36 W HN 0.552 nan 8.180 nan 0.000 0.551 37 K N 1.350 121.872 120.400 0.204 0.000 2.235 37 K HA 0.383 4.726 4.320 0.038 0.000 0.266 37 K C -0.917 175.700 176.600 0.028 0.000 0.980 37 K CA -0.794 55.517 56.287 0.042 0.000 0.849 37 K CB 1.868 34.216 32.500 -0.254 0.000 1.098 37 K HN 0.607 nan 8.250 nan 0.000 0.445 38 E N 2.577 122.785 120.200 0.013 0.000 2.089 38 E HA 0.278 4.650 4.350 0.038 0.000 0.284 38 E C -0.965 175.578 176.600 -0.094 0.000 1.023 38 E CA -0.320 55.998 56.400 -0.137 0.000 0.819 38 E CB 0.388 30.065 29.700 -0.038 0.000 1.076 38 E HN 0.437 nan 8.360 nan 0.000 0.396 39 L N 4.399 125.532 121.223 -0.151 0.000 2.342 39 L HA 0.324 4.687 4.340 0.038 0.000 0.276 39 L C -0.274 176.561 176.870 -0.057 0.000 0.997 39 L CA -0.865 53.959 54.840 -0.028 0.000 0.838 39 L CB 1.565 43.659 42.059 0.058 0.000 1.224 39 L HN 0.450 nan 8.230 nan 0.000 0.416 40 D N 3.227 123.589 120.400 -0.063 0.000 2.422 40 D HA 0.036 4.698 4.640 0.038 0.000 0.227 40 D C 0.382 176.632 176.300 -0.085 0.000 1.190 40 D CA -0.308 53.609 54.000 -0.139 0.000 0.905 40 D CB 0.811 41.532 40.800 -0.132 0.000 1.034 40 D HN 0.509 nan 8.370 nan 0.000 0.507 41 Y N 1.604 121.858 120.300 -0.076 0.000 2.477 41 Y HA 0.343 4.915 4.550 0.037 0.000 0.303 41 Y C 1.753 177.630 175.900 -0.037 0.000 1.202 41 Y CA -0.382 57.687 58.100 -0.052 0.000 1.282 41 Y CB -0.098 38.330 38.460 -0.053 0.000 1.071 41 Y HN 0.254 nan 8.280 nan 0.000 0.510 42 G N 0.303 108.925 108.800 -0.296 0.000 2.450 42 G HA2 -0.231 3.752 3.960 0.038 0.000 0.220 42 G HA3 -0.231 3.752 3.960 0.038 0.000 0.220 42 G C 1.392 176.255 174.900 -0.061 0.000 1.130 42 G CA 1.056 46.022 45.100 -0.225 0.000 0.760 42 G HN 0.449 nan 8.290 nan 0.000 0.557 43 S N 0.282 115.970 115.700 -0.020 0.000 2.572 43 S HA 0.381 4.873 4.470 0.038 0.000 0.228 43 S C 0.704 175.337 174.600 0.055 0.000 0.963 43 S CA -0.313 57.896 58.200 0.015 0.000 0.939 43 S CB 0.047 63.252 63.200 0.009 0.000 0.804 43 S HN 0.271 nan 8.310 nan 0.000 0.480 44 M N 2.118 121.767 119.600 0.082 0.000 2.288 44 M HA 0.236 4.739 4.480 0.038 0.000 0.334 44 M C 0.769 177.124 176.300 0.091 0.000 1.150 44 M CA -0.326 55.037 55.300 0.105 0.000 1.118 44 M CB 0.847 33.521 32.600 0.123 0.000 1.501 44 M HN 0.133 nan 8.290 nan 0.000 0.462 45 T N -1.574 113.027 114.554 0.078 0.000 2.849 45 T HA 0.321 4.694 4.350 0.038 0.000 0.284 45 T C 1.236 175.959 174.700 0.039 0.000 1.004 45 T CA -0.089 62.042 62.100 0.051 0.000 1.021 45 T CB 1.039 69.930 68.868 0.037 0.000 1.013 45 T HN 0.764 nan 8.240 nan 0.000 0.527 46 E N 0.372 120.587 120.200 0.025 0.000 2.209 46 E HA -0.012 4.360 4.350 0.038 0.000 0.196 46 E C 2.259 178.859 176.600 -0.001 0.000 0.993 46 E CA 1.746 58.152 56.400 0.010 0.000 0.819 46 E CB -1.134 28.569 29.700 0.006 0.000 0.745 46 E HN 0.936 nan 8.360 nan 0.000 0.477 47 A N 0.677 123.499 122.820 0.003 0.000 1.903 47 A HA -0.049 4.293 4.320 0.038 0.000 0.213 47 A C 2.176 179.760 177.584 -0.001 0.000 1.185 47 A CA 1.336 53.370 52.037 -0.004 0.000 0.628 47 A CB -0.079 18.918 19.000 -0.005 0.000 0.830 47 A HN 0.524 nan 8.150 nan 0.000 0.446 48 E N 0.369 120.579 120.200 0.018 0.000 2.110 48 E HA -0.184 4.188 4.350 0.038 0.000 0.193 48 E C 1.782 178.385 176.600 0.004 0.000 0.988 48 E CA 1.293 57.712 56.400 0.031 0.000 0.804 48 E CB -0.189 29.560 29.700 0.082 0.000 0.745 48 E HN 0.567 nan 8.360 nan 0.000 0.458 49 K N 0.471 120.866 120.400 -0.008 0.000 2.288 49 K HA -0.140 4.203 4.320 0.038 0.000 0.201 49 K C 2.132 178.692 176.600 -0.068 0.000 1.048 49 K CA 0.772 57.027 56.287 -0.054 0.000 0.956 49 K CB 0.040 32.495 32.500 -0.075 0.000 0.746 49 K HN -0.039 nan 8.250 nan 0.000 0.461 50 Q N 1.181 120.953 119.800 -0.046 0.000 2.123 50 Q HA 0.015 4.377 4.340 0.038 0.000 0.196 50 Q C 1.927 177.898 176.000 -0.049 0.000 0.958 50 Q CA 1.136 56.910 55.803 -0.048 0.000 0.841 50 Q CB 0.045 28.761 28.738 -0.036 0.000 0.915 50 Q HN 0.242 nan 8.270 nan 0.000 0.455 51 M N -0.621 118.955 119.600 -0.040 0.000 2.296 51 M HA -0.081 4.422 4.480 0.038 0.000 0.265 51 M C 1.458 177.727 176.300 -0.052 0.000 1.064 51 M CA 1.010 56.285 55.300 -0.041 0.000 1.109 51 M CB 0.045 32.629 32.600 -0.027 0.000 1.396 51 M HN 0.396 nan 8.290 nan 0.000 0.430 52 L N -0.211 120.979 121.223 -0.054 0.000 2.109 52 L HA -0.052 4.311 4.340 0.038 0.000 0.207 52 L C 1.942 178.759 176.870 -0.089 0.000 1.086 52 L CA 1.289 56.086 54.840 -0.072 0.000 0.760 52 L CB -0.491 41.525 42.059 -0.071 0.000 0.910 52 L HN 0.114 nan 8.230 nan 0.000 0.437 53 V N -0.719 119.143 119.914 -0.086 0.000 2.307 53 V HA -0.250 3.893 4.120 0.038 0.000 0.245 53 V C 2.560 178.602 176.094 -0.087 0.000 1.045 53 V CA 1.840 64.088 62.300 -0.087 0.000 1.024 53 V CB -0.647 31.129 31.823 -0.079 0.000 0.651 53 V HN 0.532 nan 8.190 nan 0.000 0.449 54 S N -0.401 115.253 115.700 -0.077 0.000 2.392 54 S HA -0.263 4.230 4.470 0.038 0.000 0.232 54 S C 1.856 176.400 174.600 -0.094 0.000 1.041 54 S CA 1.783 59.936 58.200 -0.078 0.000 1.026 54 S CB -0.291 62.867 63.200 -0.069 0.000 0.845 54 S HN 0.696 nan 8.310 nan 0.000 0.465 55 E N 0.360 120.501 120.200 -0.099 0.000 2.122 55 E HA -0.008 4.365 4.350 0.038 0.000 0.190 55 E C 2.167 178.683 176.600 -0.141 0.000 0.977 55 E CA 0.713 57.047 56.400 -0.109 0.000 0.820 55 E CB -0.171 29.477 29.700 -0.086 0.000 0.770 55 E HN 0.319 nan 8.360 nan 0.000 0.462 56 V N 2.667 122.489 119.914 -0.154 0.000 2.469 56 V HA -0.245 3.898 4.120 0.038 0.000 0.251 56 V C 1.850 177.777 176.094 -0.279 0.000 1.064 56 V CA 1.534 63.707 62.300 -0.211 0.000 1.066 56 V CB -0.547 31.185 31.823 -0.151 0.000 0.667 56 V HN 0.233 nan 8.190 nan 0.000 0.461 57 N N 0.378 118.967 118.700 -0.186 0.000 2.171 57 N HA -0.077 4.685 4.740 0.038 0.000 0.184 57 N C 1.937 177.357 175.510 -0.151 0.000 1.021 57 N CA 1.774 54.727 53.050 -0.162 0.000 0.854 57 N CB -0.562 37.864 38.487 -0.102 0.000 0.994 57 N HN 0.488 nan 8.380 nan 0.000 0.426 58 L N 0.957 122.103 121.223 -0.129 0.000 2.046 58 L HA 0.040 4.403 4.340 0.038 0.000 0.208 58 L C 2.547 179.352 176.870 -0.108 0.000 1.077 58 L CA 1.688 56.466 54.840 -0.103 0.000 0.747 58 L CB -1.841 40.161 42.059 -0.096 0.000 0.896 58 L HN 0.210 nan 8.230 nan 0.000 0.432 59 L N 0.774 121.910 121.223 -0.144 0.000 2.012 59 L HA -0.152 4.211 4.340 0.038 0.000 0.210 59 L C 3.068 179.821 176.870 -0.194 0.000 1.073 59 L CA 3.221 57.978 54.840 -0.140 0.000 0.748 59 L CB -1.100 40.854 42.059 -0.176 0.000 0.891 59 L HN 0.506 nan 8.230 nan 0.000 0.431 60 R N -0.153 120.115 120.500 -0.387 0.000 2.170 60 R HA -0.189 4.173 4.340 0.038 0.000 0.242 60 R C 2.089 178.353 176.300 -0.059 0.000 1.145 60 R CA 1.786 57.686 56.100 -0.334 0.000 0.984 60 R CB -1.565 28.535 30.300 -0.332 0.000 0.869 60 R HN 0.647 nan 8.270 nan 0.000 0.455 61 E N -0.490 119.671 120.200 -0.066 0.000 2.442 61 E HA 0.178 4.550 4.350 0.038 0.000 0.195 61 E C -0.076 176.524 176.600 -0.001 0.000 1.030 61 E CA -0.076 56.309 56.400 -0.025 0.000 0.869 61 E CB -0.036 29.644 29.700 -0.035 0.000 0.857 61 E HN 0.624 nan 8.360 nan 0.000 0.505 62 L N 1.686 122.913 121.223 0.008 0.000 2.361 62 L HA 0.248 4.610 4.340 0.038 0.000 0.278 62 L C 0.066 176.964 176.870 0.046 0.000 1.113 62 L CA 0.272 55.131 54.840 0.033 0.000 0.849 62 L CB 0.606 42.690 42.059 0.041 0.000 1.155 62 L HN -0.174 nan 8.230 nan 0.000 0.452 63 K N 3.794 124.222 120.400 0.047 0.000 2.621 63 K HA 0.395 4.737 4.320 0.038 0.000 0.233 63 K C -1.221 175.412 176.600 0.054 0.000 0.972 63 K CA -0.639 55.663 56.287 0.024 0.000 0.988 63 K CB 1.257 33.749 32.500 -0.012 0.000 1.187 63 K HN 0.485 nan 8.250 nan 0.000 0.471 64 H N 3.471 122.505 119.070 -0.060 0.000 2.954 64 H HA 0.171 4.749 4.556 0.036 0.000 0.361 64 H C -2.270 172.982 175.328 -0.126 0.000 1.122 64 H CA -1.741 54.259 56.048 -0.079 0.000 1.217 64 H CB 2.454 32.193 29.762 -0.039 0.000 1.776 64 H HN 0.226 nan 8.280 nan 0.000 0.533 65 P HA -0.092 nan 4.420 nan 0.000 0.221 65 P C 0.010 177.323 177.300 0.023 0.000 1.145 65 P CA 1.161 64.024 63.100 -0.394 0.000 0.795 65 P CB 0.415 31.498 31.700 -1.028 0.000 0.775 66 N N -0.904 117.992 118.700 0.327 0.000 2.273 66 N HA 0.259 5.021 4.740 0.038 0.000 0.231 66 N C -0.024 175.607 175.510 0.202 0.000 1.134 66 N CA -0.162 53.065 53.050 0.294 0.000 0.856 66 N CB 0.296 38.958 38.487 0.291 0.000 1.068 66 N HN 0.143 nan 8.380 nan 0.000 0.510 67 I N 0.799 121.488 120.570 0.198 0.000 2.498 67 I HA 0.226 4.418 4.170 0.038 0.000 0.290 67 I C -0.206 175.991 176.117 0.133 0.000 1.032 67 I CA -1.153 60.224 61.300 0.129 0.000 1.073 67 I CB 2.443 40.497 38.000 0.089 0.000 1.251 67 I HN -0.231 nan 8.210 nan 0.000 0.426 68 V N 5.817 125.816 119.914 0.143 0.000 2.539 68 V HA -0.068 4.074 4.120 0.038 0.000 0.300 68 V C 0.706 176.880 176.094 0.134 0.000 1.019 68 V CA 0.232 62.606 62.300 0.124 0.000 1.160 68 V CB -0.148 31.726 31.823 0.085 0.000 0.901 68 V HN 0.646 nan 8.190 nan 0.000 0.481 69 R N 4.650 125.225 120.500 0.125 0.000 2.401 69 R HA 0.169 4.532 4.340 0.038 0.000 0.299 69 R C -0.428 175.962 176.300 0.150 0.000 1.064 69 R CA -0.258 55.890 56.100 0.079 0.000 1.000 69 R CB 0.243 30.529 30.300 -0.023 0.000 0.973 69 R HN 0.689 nan 8.270 nan 0.000 0.438 70 Y N 4.308 124.615 120.300 0.012 0.000 2.309 70 Y HA 0.102 4.674 4.550 0.037 0.000 0.327 70 Y C -0.464 175.421 175.900 -0.025 0.000 1.172 70 Y CA 0.163 58.308 58.100 0.074 0.000 1.280 70 Y CB 0.679 39.178 38.460 0.066 0.000 1.234 70 Y HN 0.759 nan 8.280 nan 0.000 0.512 71 Y N 1.386 121.187 120.300 -0.831 0.000 2.652 71 Y HA 0.246 4.819 4.550 0.038 0.000 0.275 71 Y C -0.147 175.313 175.900 -0.733 0.000 1.133 71 Y CA 0.227 57.976 58.100 -0.585 0.000 1.246 71 Y CB 0.934 39.256 38.460 -0.229 0.000 1.334 71 Y HN 0.622 nan 8.280 nan 0.000 0.493 72 D N -1.063 118.853 120.400 -0.807 0.000 2.720 72 D HA 0.307 4.969 4.640 0.038 0.000 0.239 72 D C -1.389 174.953 176.300 0.070 0.000 1.218 72 D CA -0.636 53.245 54.000 -0.197 0.000 0.748 72 D CB 1.287 42.135 40.800 0.080 0.000 1.387 72 D HN -0.086 nan 8.370 nan 0.000 0.438 73 R N 1.234 121.882 120.500 0.247 0.000 2.664 73 R HA 0.843 5.206 4.340 0.038 0.000 0.286 73 R C -0.522 175.889 176.300 0.185 0.000 0.967 73 R CA -0.822 55.428 56.100 0.250 0.000 0.933 73 R CB 1.812 32.251 30.300 0.233 0.000 1.146 73 R HN 0.364 nan 8.270 nan 0.000 0.468 74 I N 2.941 123.611 120.570 0.168 0.000 2.644 74 I HA 0.369 4.562 4.170 0.038 0.000 0.291 74 I C -0.941 175.268 176.117 0.154 0.000 1.180 74 I CA -0.716 60.689 61.300 0.174 0.000 1.040 74 I CB 2.428 40.546 38.000 0.196 0.000 1.255 74 I HN 0.511 nan 8.210 nan 0.000 0.422 75 I N 4.692 125.338 120.570 0.127 0.000 2.404 75 I HA 0.399 4.592 4.170 0.038 0.000 0.293 75 I C -1.209 174.992 176.117 0.140 0.000 0.992 75 I CA -0.122 61.243 61.300 0.108 0.000 1.149 75 I CB 1.634 39.672 38.000 0.064 0.000 1.315 75 I HN 0.621 nan 8.210 nan 0.000 0.446 76 D N 6.384 126.862 120.400 0.131 0.000 2.462 76 D HA 0.216 4.879 4.640 0.038 0.000 0.249 76 D C 0.988 177.334 176.300 0.077 0.000 1.117 76 D CA -0.530 53.542 54.000 0.120 0.000 0.900 76 D CB 0.906 41.807 40.800 0.168 0.000 1.039 76 D HN 0.580 nan 8.370 nan 0.000 0.516 77 R N 1.783 122.342 120.500 0.099 0.000 2.193 77 R HA -0.099 4.264 4.340 0.038 0.000 0.229 77 R C 0.967 177.274 176.300 0.011 0.000 1.110 77 R CA 1.672 57.826 56.100 0.090 0.000 0.988 77 R CB -0.019 30.344 30.300 0.105 0.000 0.871 77 R HN 0.348 nan 8.270 nan 0.000 0.458 78 T N -0.577 113.985 114.554 0.014 0.000 2.821 78 T HA -0.110 4.263 4.350 0.038 0.000 0.267 78 T C 1.766 176.444 174.700 -0.036 0.000 1.046 78 T CA 1.736 63.836 62.100 -0.002 0.000 1.139 78 T CB -0.433 68.445 68.868 0.018 0.000 0.871 78 T HN 0.671 nan 8.240 nan 0.000 0.454 79 N N 0.801 119.468 118.700 -0.056 0.000 2.203 79 N HA 0.237 4.999 4.740 0.038 0.000 0.207 79 N C 1.027 176.409 175.510 -0.214 0.000 1.130 79 N CA 0.790 53.780 53.050 -0.100 0.000 0.861 79 N CB -0.387 38.061 38.487 -0.065 0.000 1.005 79 N HN 0.538 nan 8.380 nan 0.000 0.507 80 T N -2.825 111.566 114.554 -0.273 0.000 3.946 80 T HA -0.186 4.187 4.350 0.038 0.000 0.356 80 T C -0.106 174.136 174.700 -0.764 0.000 0.758 80 T CA 1.094 62.796 62.100 -0.664 0.000 1.911 80 T CB -2.857 65.552 68.868 -0.765 0.000 1.835 80 T HN 0.461 nan 8.240 nan 0.000 0.807 81 T N 2.059 116.411 114.554 -0.337 0.000 2.779 81 T HA 0.651 5.023 4.350 0.038 0.000 0.280 81 T C -0.131 174.408 174.700 -0.268 0.000 0.987 81 T CA -0.809 61.071 62.100 -0.366 0.000 0.966 81 T CB 1.497 70.019 68.868 -0.577 0.000 0.933 81 T HN 0.581 nan 8.240 nan 0.000 0.442 82 L N 4.850 125.981 121.223 -0.153 0.000 2.282 82 L HA 0.549 4.911 4.340 0.038 0.000 0.288 82 L C -1.524 175.107 176.870 -0.399 0.000 1.033 82 L CA -0.479 54.265 54.840 -0.160 0.000 0.807 82 L CB 0.176 42.232 42.059 -0.004 0.000 1.209 82 L HN 0.574 nan 8.230 nan 0.000 0.423 83 Y N 5.551 125.743 120.300 -0.180 0.000 2.330 83 Y HA 0.560 5.131 4.550 0.036 0.000 0.336 83 Y C -0.044 175.817 175.900 -0.065 0.000 1.036 83 Y CA -0.584 57.320 58.100 -0.327 0.000 1.125 83 Y CB 1.292 39.268 38.460 -0.807 0.000 1.194 83 Y HN 0.411 nan 8.280 nan 0.000 0.469 84 I N 4.366 125.049 120.570 0.189 0.000 2.354 84 I HA 0.278 4.471 4.170 0.038 0.000 0.286 84 I C -0.838 175.429 176.117 0.251 0.000 1.007 84 I CA -0.874 60.597 61.300 0.286 0.000 1.167 84 I CB 1.093 39.344 38.000 0.418 0.000 1.320 84 I HN 0.297 nan 8.210 nan 0.000 0.458 85 V N 7.611 127.627 119.914 0.170 0.000 2.530 85 V HA 0.401 4.544 4.120 0.038 0.000 0.282 85 V C 0.302 176.434 176.094 0.064 0.000 1.048 85 V CA 0.029 62.361 62.300 0.054 0.000 0.997 85 V CB 1.069 32.833 31.823 -0.099 0.000 0.987 85 V HN 0.689 nan 8.190 nan 0.000 0.477 86 M N 2.441 122.074 119.600 0.055 0.000 2.631 86 M HA 0.429 4.931 4.480 0.038 0.000 0.288 86 M C -0.218 176.127 176.300 0.074 0.000 1.260 86 M CA -0.639 54.743 55.300 0.136 0.000 0.842 86 M CB 2.451 35.098 32.600 0.079 0.000 1.743 86 M HN 0.712 nan 8.290 nan 0.000 0.461 87 E N 1.143 121.470 120.200 0.211 0.000 2.481 87 E HA -0.085 4.288 4.350 0.038 0.000 0.263 87 E C -1.728 174.901 176.600 0.049 0.000 0.992 87 E CA 0.215 56.707 56.400 0.153 0.000 0.938 87 E CB 0.626 30.468 29.700 0.236 0.000 0.933 87 E HN 0.468 nan 8.360 nan 0.000 0.453 88 Y N 4.563 124.807 120.300 -0.092 0.000 2.327 88 Y HA 0.293 4.860 4.550 0.028 0.000 0.336 88 Y C -0.938 174.937 175.900 -0.043 0.000 1.035 88 Y CA -1.277 56.759 58.100 -0.107 0.000 1.165 88 Y CB 0.831 39.215 38.460 -0.126 0.000 1.181 88 Y HN 0.471 nan 8.280 nan 0.000 0.494 89 C N 7.666 126.580 119.300 -0.644 0.000 2.250 89 C HA 0.177 4.659 4.460 0.038 0.000 0.319 89 C C 1.577 176.145 174.990 -0.704 0.000 1.124 89 C CA -0.652 58.080 59.018 -0.477 0.000 1.527 89 C CB -0.680 26.966 27.740 -0.156 0.000 2.001 89 C HN 1.041 nan 8.230 nan 0.000 0.435 90 E N 2.085 121.856 120.200 -0.715 0.000 2.209 90 E HA -0.157 4.216 4.350 0.038 0.000 0.196 90 E C 1.854 178.371 176.600 -0.137 0.000 0.993 90 E CA 1.673 57.792 56.400 -0.468 0.000 0.819 90 E CB 0.060 29.671 29.700 -0.149 0.000 0.745 90 E HN 0.890 nan 8.360 nan 0.000 0.477 91 G N 0.092 108.851 108.800 -0.069 0.000 2.985 91 G HA2 0.315 4.297 3.960 0.038 0.000 0.209 91 G HA3 0.315 4.297 3.960 0.038 0.000 0.209 91 G C 0.759 175.692 174.900 0.055 0.000 1.165 91 G CA 0.277 45.387 45.100 0.017 0.000 0.776 91 G HN 0.625 nan 8.290 nan 0.000 0.541 92 G N 0.612 109.459 108.800 0.079 0.000 2.642 92 G HA2 -0.032 3.951 3.960 0.038 0.000 0.231 92 G HA3 -0.032 3.951 3.960 0.038 0.000 0.231 92 G C -0.344 174.672 174.900 0.192 0.000 1.338 92 G CA 0.049 45.247 45.100 0.164 0.000 0.883 92 G HN 0.890 nan 8.290 nan 0.000 0.570 93 D N -0.874 119.561 120.400 0.058 0.000 2.385 93 D HA 0.591 5.254 4.640 0.038 0.000 0.254 93 D C 1.690 177.927 176.300 -0.106 0.000 1.053 93 D CA -0.766 53.100 54.000 -0.223 0.000 0.992 93 D CB 0.751 41.303 40.800 -0.413 0.000 1.145 93 D HN 0.416 nan 8.370 nan 0.000 0.523 94 L N -0.000 121.141 121.223 -0.136 0.000 2.291 94 L HA -0.026 4.336 4.340 0.038 0.000 0.214 94 L C 2.325 179.184 176.870 -0.020 0.000 1.120 94 L CA 1.035 55.864 54.840 -0.019 0.000 0.799 94 L CB -0.486 41.567 42.059 -0.009 0.000 0.925 94 L HN 0.651 nan 8.230 nan 0.000 0.446 95 A N -0.463 122.319 122.820 -0.063 0.000 1.902 95 A HA -0.183 4.160 4.320 0.038 0.000 0.217 95 A C 2.509 180.078 177.584 -0.024 0.000 1.181 95 A CA 2.022 54.033 52.037 -0.045 0.000 0.623 95 A CB -0.491 18.474 19.000 -0.060 0.000 0.818 95 A HN 0.345 nan 8.150 nan 0.000 0.443 96 S N -0.534 115.155 115.700 -0.020 0.000 2.383 96 S HA -0.108 4.385 4.470 0.038 0.000 0.227 96 S C 1.875 176.469 174.600 -0.011 0.000 1.026 96 S CA 1.306 59.502 58.200 -0.007 0.000 0.981 96 S CB -0.368 62.837 63.200 0.009 0.000 0.818 96 S HN 0.339 nan 8.310 nan 0.000 0.472 97 V N 1.939 121.849 119.914 -0.007 0.000 2.295 97 V HA -0.149 3.993 4.120 0.038 0.000 0.246 97 V C 2.015 178.100 176.094 -0.015 0.000 1.049 97 V CA 1.530 63.817 62.300 -0.022 0.000 1.024 97 V CB -0.549 31.276 31.823 0.002 0.000 0.648 97 V HN 0.455 nan 8.190 nan 0.000 0.447 98 I N -0.399 120.175 120.570 0.008 0.000 2.315 98 I HA -0.208 3.984 4.170 0.038 0.000 0.248 98 I C 2.507 178.618 176.117 -0.010 0.000 1.117 98 I CA 1.586 62.893 61.300 0.011 0.000 1.404 98 I CB -0.499 37.510 38.000 0.014 0.000 1.071 98 I HN 0.303 nan 8.210 nan 0.000 0.419 99 T N 0.381 114.925 114.554 -0.016 0.000 2.708 99 T HA -0.226 4.147 4.350 0.038 0.000 0.266 99 T C 1.955 176.638 174.700 -0.028 0.000 1.037 99 T CA 1.407 63.495 62.100 -0.021 0.000 1.146 99 T CB -0.134 68.724 68.868 -0.016 0.000 0.865 99 T HN 0.265 nan 8.240 nan 0.000 0.435 100 K N 0.420 120.802 120.400 -0.030 0.000 2.063 100 K HA -0.094 4.248 4.320 0.038 0.000 0.208 100 K C 2.457 179.025 176.600 -0.053 0.000 1.048 100 K CA 1.477 57.740 56.287 -0.040 0.000 0.928 100 K CB -0.532 31.941 32.500 -0.044 0.000 0.713 100 K HN 0.356 nan 8.250 nan 0.000 0.442 101 G N -0.360 108.408 108.800 -0.053 0.000 2.432 101 G HA2 -0.217 3.766 3.960 0.038 0.000 0.219 101 G HA3 -0.217 3.766 3.960 0.038 0.000 0.219 101 G C 1.408 176.246 174.900 -0.103 0.000 1.135 101 G CA 1.303 46.361 45.100 -0.070 0.000 0.767 101 G HN 0.320 nan 8.290 nan 0.000 0.550 102 T N 0.808 115.318 114.554 -0.074 0.000 2.698 102 T HA 0.055 4.427 4.350 0.038 0.000 0.260 102 T C 2.881 177.538 174.700 -0.071 0.000 1.044 102 T CA 2.440 64.494 62.100 -0.077 0.000 1.149 102 T CB -0.378 68.463 68.868 -0.045 0.000 0.864 102 T HN 0.516 nan 8.240 nan 0.000 0.419 103 K N 1.656 122.025 120.400 -0.052 0.000 2.032 103 K HA -0.203 4.139 4.320 0.038 0.000 0.218 103 K C 1.801 178.368 176.600 -0.054 0.000 1.054 103 K CA 2.254 58.516 56.287 -0.043 0.000 0.941 103 K CB -1.220 31.260 32.500 -0.034 0.000 0.720 103 K HN 0.648 nan 8.250 nan 0.000 0.449 104 E N 0.115 120.277 120.200 -0.064 0.000 2.445 104 E HA 0.059 4.431 4.350 0.038 0.000 0.189 104 E C -0.336 176.207 176.600 -0.095 0.000 1.069 104 E CA -0.110 56.249 56.400 -0.068 0.000 0.871 104 E CB 0.071 29.735 29.700 -0.060 0.000 0.991 104 E HN 0.502 nan 8.360 nan 0.000 0.481 105 R N 0.603 121.030 120.500 -0.122 0.000 3.387 105 R HA -0.273 4.090 4.340 0.038 0.000 0.254 105 R C -0.270 175.880 176.300 -0.249 0.000 1.006 105 R CA 0.647 56.639 56.100 -0.181 0.000 0.677 105 R CB -2.639 27.584 30.300 -0.129 0.000 1.063 105 R HN 0.345 nan 8.270 nan 0.000 0.453 106 Q N 0.409 120.060 119.800 -0.248 0.000 2.347 106 Q HA 0.382 4.745 4.340 0.038 0.000 0.271 106 Q C -1.243 174.638 176.000 -0.197 0.000 1.064 106 Q CA -0.875 54.797 55.803 -0.218 0.000 0.800 106 Q CB 1.456 30.134 28.738 -0.100 0.000 1.304 106 Q HN 0.249 nan 8.270 nan 0.000 0.438 107 Y N 1.557 121.855 120.300 -0.003 0.000 2.301 107 Y HA 0.184 4.756 4.550 0.037 0.000 0.328 107 Y C 0.427 176.355 175.900 0.047 0.000 1.242 107 Y CA -0.875 57.249 58.100 0.041 0.000 1.323 107 Y CB 0.843 39.327 38.460 0.040 0.000 1.266 107 Y HN 0.410 nan 8.280 nan 0.000 0.527 108 L N 2.936 124.341 121.223 0.305 0.000 2.397 108 L HA 0.061 4.424 4.340 0.038 0.000 0.271 108 L C -0.134 176.899 176.870 0.272 0.000 1.148 108 L CA -0.240 54.723 54.840 0.205 0.000 0.825 108 L CB 0.059 42.260 42.059 0.236 0.000 1.117 108 L HN 0.647 nan 8.230 nan 0.000 0.456 109 D N 1.979 122.488 120.400 0.181 0.000 2.525 109 D HA -0.092 4.570 4.640 0.038 0.000 0.235 109 D C 1.114 177.585 176.300 0.284 0.000 1.137 109 D CA 0.238 54.346 54.000 0.181 0.000 0.868 109 D CB 0.750 41.637 40.800 0.145 0.000 1.180 109 D HN 0.570 nan 8.370 nan 0.000 0.465 110 E N 1.673 122.019 120.200 0.243 0.000 2.118 110 E HA -0.244 4.128 4.350 0.038 0.000 0.195 110 E C 1.126 177.829 176.600 0.173 0.000 0.992 110 E CA 1.074 57.634 56.400 0.266 0.000 0.804 110 E CB 0.263 30.091 29.700 0.213 0.000 0.741 110 E HN 0.339 nan 8.360 nan 0.000 0.458 111 E N -0.047 120.273 120.200 0.200 0.000 2.118 111 E HA -0.208 4.165 4.350 0.038 0.000 0.195 111 E C 1.799 178.531 176.600 0.220 0.000 0.992 111 E CA 0.932 57.477 56.400 0.243 0.000 0.804 111 E CB -0.377 29.497 29.700 0.290 0.000 0.741 111 E HN 0.383 nan 8.360 nan 0.000 0.458 112 F N 1.146 121.149 119.950 0.088 0.000 2.146 112 F HA -0.173 4.383 4.527 0.049 0.000 0.298 112 F C 2.175 177.977 175.800 0.003 0.000 1.096 112 F CA 0.865 58.899 58.000 0.057 0.000 1.275 112 F CB -0.179 38.856 39.000 0.058 0.000 1.008 112 F HN -0.210 nan 8.300 nan 0.000 0.480 113 V N 0.841 120.722 119.914 -0.056 0.000 2.427 113 V HA -0.297 3.846 4.120 0.038 0.000 0.248 113 V C 2.508 178.431 176.094 -0.286 0.000 1.051 113 V CA 1.846 64.015 62.300 -0.218 0.000 1.048 113 V CB -0.793 30.949 31.823 -0.135 0.000 0.666 113 V HN 0.373 nan 8.190 nan 0.000 0.456 114 L N -0.643 120.418 121.223 -0.270 0.000 2.083 114 L HA -0.165 4.198 4.340 0.038 0.000 0.209 114 L C 2.826 179.439 176.870 -0.428 0.000 1.083 114 L CA 1.587 56.156 54.840 -0.452 0.000 0.752 114 L CB -0.616 40.965 42.059 -0.798 0.000 0.899 114 L HN 0.249 nan 8.230 nan 0.000 0.433 115 R N -0.387 119.946 120.500 -0.279 0.000 2.070 115 R HA -0.136 4.226 4.340 0.038 0.000 0.233 115 R C 2.257 178.406 176.300 -0.252 0.000 1.137 115 R CA 1.472 57.467 56.100 -0.175 0.000 0.945 115 R CB -0.584 29.672 30.300 -0.073 0.000 0.845 115 R HN 0.184 nan 8.270 nan 0.000 0.430 116 V N 1.575 121.254 119.914 -0.393 0.000 2.343 116 V HA -0.302 3.840 4.120 0.038 0.000 0.247 116 V C 2.418 178.369 176.094 -0.239 0.000 1.051 116 V CA 1.987 64.082 62.300 -0.342 0.000 1.036 116 V CB -0.471 31.080 31.823 -0.454 0.000 0.654 116 V HN 0.390 nan 8.190 nan 0.000 0.451 117 M N -0.119 119.330 119.600 -0.252 0.000 2.086 117 M HA -0.191 4.311 4.480 0.038 0.000 0.261 117 M C 2.189 178.380 176.300 -0.181 0.000 1.067 117 M CA 2.394 57.572 55.300 -0.204 0.000 1.116 117 M CB -0.340 32.132 32.600 -0.214 0.000 1.348 117 M HN 0.388 nan 8.290 nan 0.000 0.407 118 T N 0.625 115.047 114.554 -0.220 0.000 2.701 118 T HA -0.157 4.216 4.350 0.038 0.000 0.263 118 T C 1.755 176.339 174.700 -0.194 0.000 1.040 118 T CA 1.752 63.706 62.100 -0.243 0.000 1.147 118 T CB -0.282 68.372 68.868 -0.356 0.000 0.865 118 T HN 0.551 nan 8.240 nan 0.000 0.426 119 Q N 0.271 119.979 119.800 -0.153 0.000 2.123 119 Q HA 0.125 4.488 4.340 0.038 0.000 0.199 119 Q C 2.437 178.416 176.000 -0.035 0.000 0.966 119 Q CA 0.791 56.562 55.803 -0.055 0.000 0.845 119 Q CB -0.256 28.475 28.738 -0.011 0.000 0.907 119 Q HN 0.445 nan 8.270 nan 0.000 0.439 120 L N 0.082 121.261 121.223 -0.074 0.000 2.093 120 L HA -0.153 4.209 4.340 0.038 0.000 0.208 120 L C 2.321 179.142 176.870 -0.080 0.000 1.085 120 L CA 1.119 55.917 54.840 -0.070 0.000 0.755 120 L CB -0.518 41.496 42.059 -0.076 0.000 0.904 120 L HN 0.251 nan 8.230 nan 0.000 0.435 121 T N 0.351 114.857 114.554 -0.080 0.000 2.746 121 T HA -0.172 4.201 4.350 0.038 0.000 0.267 121 T C 1.967 176.632 174.700 -0.058 0.000 1.039 121 T CA 1.204 63.266 62.100 -0.064 0.000 1.142 121 T CB -0.208 68.629 68.868 -0.051 0.000 0.866 121 T HN 0.186 nan 8.240 nan 0.000 0.444 122 L N 0.615 121.817 121.223 -0.034 0.000 2.083 122 L HA -0.071 4.292 4.340 0.038 0.000 0.209 122 L C 2.989 179.755 176.870 -0.174 0.000 1.083 122 L CA 1.095 55.942 54.840 0.013 0.000 0.752 122 L CB -0.623 41.531 42.059 0.159 0.000 0.899 122 L HN 0.235 nan 8.230 nan 0.000 0.433 123 A N 0.194 122.883 122.820 -0.219 0.000 1.877 123 A HA -0.182 4.161 4.320 0.038 0.000 0.216 123 A C 2.255 179.654 177.584 -0.309 0.000 1.186 123 A CA 1.439 53.258 52.037 -0.364 0.000 0.620 123 A CB -0.758 18.140 19.000 -0.170 0.000 0.822 123 A HN 0.335 nan 8.150 nan 0.000 0.443 124 L N -0.452 120.623 121.223 -0.248 0.000 2.042 124 L HA -0.255 4.107 4.340 0.038 0.000 0.210 124 L C 2.701 179.292 176.870 -0.465 0.000 1.076 124 L CA 2.148 56.755 54.840 -0.387 0.000 0.749 124 L CB -0.468 41.394 42.059 -0.328 0.000 0.893 124 L HN 0.563 nan 8.230 nan 0.000 0.432 125 K N 0.290 120.563 120.400 -0.212 0.000 2.097 125 K HA -0.262 4.080 4.320 0.038 0.000 0.206 125 K C 2.017 178.592 176.600 -0.040 0.000 1.049 125 K CA 1.689 57.948 56.287 -0.047 0.000 0.933 125 K CB 0.058 32.576 32.500 0.030 0.000 0.717 125 K HN 0.104 nan 8.250 nan 0.000 0.442 126 E N 0.771 120.890 120.200 -0.135 0.000 2.047 126 E HA -0.150 4.222 4.350 0.038 0.000 0.191 126 E C 1.824 178.384 176.600 -0.067 0.000 0.987 126 E CA 1.803 58.144 56.400 -0.099 0.000 0.799 126 E CB -0.571 28.970 29.700 -0.265 0.000 0.752 126 E HN 0.408 nan 8.360 nan 0.000 0.449 127 C N 0.242 119.462 119.300 -0.134 0.000 2.413 127 C HA -0.135 4.348 4.460 0.038 0.000 0.276 127 C C 2.463 177.490 174.990 0.061 0.000 1.236 127 C CA 1.340 60.318 59.018 -0.068 0.000 1.735 127 C CB -1.537 26.130 27.740 -0.122 0.000 2.031 127 C HN 0.585 nan 8.230 nan 0.000 0.474 128 H N -0.511 118.600 119.070 0.067 0.000 2.387 128 H HA -0.146 4.434 4.556 0.039 0.000 0.299 128 H C 2.616 178.005 175.328 0.101 0.000 1.099 128 H CA 1.090 57.215 56.048 0.128 0.000 1.315 128 H CB -0.100 29.717 29.762 0.092 0.000 1.380 128 H HN 0.345 nan 8.280 nan 0.000 0.513 129 R N 1.211 121.815 120.500 0.174 0.000 2.096 129 R HA -0.048 4.314 4.340 0.038 0.000 0.235 129 R C 1.471 177.813 176.300 0.069 0.000 1.127 129 R CA 0.944 57.108 56.100 0.107 0.000 0.968 129 R CB 0.065 30.412 30.300 0.078 0.000 0.861 129 R HN 0.338 nan 8.270 nan 0.000 0.440 130 R N 0.203 120.737 120.500 0.056 0.000 2.335 130 R HA 0.131 4.493 4.340 0.038 0.000 0.223 130 R C 0.283 176.578 176.300 -0.007 0.000 0.940 130 R CA -0.146 55.965 56.100 0.019 0.000 1.086 130 R CB 0.475 30.780 30.300 0.008 0.000 1.073 130 R HN 0.037 nan 8.270 nan 0.000 0.504 140 R N 0.396 120.992 120.500 0.161 0.000 2.647 140 R HA 0.205 4.567 4.340 0.038 0.000 0.295 140 R C -1.063 175.301 176.300 0.108 0.000 1.267 140 R CA -0.619 55.548 56.100 0.110 0.000 1.386 140 R CB 0.305 30.646 30.300 0.068 0.000 1.309 140 R HN 0.249 nan 8.270 nan 0.000 0.692 141 D N 1.418 121.887 120.400 0.115 0.000 2.317 141 D HA 0.097 4.760 4.640 0.038 0.000 0.252 141 D C -0.190 176.157 176.300 0.078 0.000 1.174 141 D CA -0.518 53.541 54.000 0.099 0.000 0.866 141 D CB 1.129 41.981 40.800 0.087 0.000 1.127 141 D HN 0.206 nan 8.370 nan 0.000 0.467 142 L N 4.006 125.294 121.223 0.108 0.000 3.035 142 L HA 0.188 4.551 4.340 0.038 0.000 0.232 142 L C 0.489 177.415 176.870 0.094 0.000 1.341 142 L CA -0.191 54.721 54.840 0.120 0.000 1.177 142 L CB -0.899 41.264 42.059 0.172 0.000 1.555 142 L HN 0.439 nan 8.230 nan 0.000 0.473 143 K N -1.595 118.758 120.400 -0.077 0.000 2.154 143 K HA 0.396 4.739 4.320 0.038 0.000 0.264 143 K C -1.914 174.618 176.600 -0.113 0.000 1.008 143 K CA -1.635 54.511 56.287 -0.235 0.000 0.937 143 K CB 0.354 32.682 32.500 -0.287 0.000 1.002 143 K HN -0.209 nan 8.250 nan 0.000 0.469 144 P HA -0.284 nan 4.420 nan 0.000 0.218 144 P C 1.033 178.227 177.300 -0.177 0.000 1.154 144 P CA 2.089 65.134 63.100 -0.091 0.000 0.872 144 P CB -0.049 31.614 31.700 -0.062 0.000 0.790 145 A N -1.119 121.602 122.820 -0.164 0.000 2.121 145 A HA -0.131 4.211 4.320 0.038 0.000 0.218 145 A C 1.728 179.141 177.584 -0.286 0.000 1.154 145 A CA 1.400 53.325 52.037 -0.187 0.000 0.679 145 A CB -0.943 18.011 19.000 -0.077 0.000 0.795 145 A HN 0.154 nan 8.150 nan 0.000 0.458 146 N N -0.602 117.969 118.700 -0.214 0.000 2.270 146 N HA 0.167 4.930 4.740 0.038 0.000 0.198 146 N C -0.629 174.762 175.510 -0.199 0.000 1.117 146 N CA 0.318 53.306 53.050 -0.104 0.000 0.845 146 N CB 0.847 39.356 38.487 0.037 0.000 0.980 146 N HN 0.190 nan 8.380 nan 0.000 0.486 147 V N 1.417 121.061 119.914 -0.450 0.000 2.487 147 V HA 0.486 4.629 4.120 0.038 0.000 0.298 147 V C -0.614 175.182 176.094 -0.498 0.000 1.028 147 V CA -0.749 61.381 62.300 -0.283 0.000 0.860 147 V CB 1.152 32.902 31.823 -0.122 0.000 0.991 147 V HN -0.118 nan 8.190 nan 0.000 0.427 148 F N 4.005 123.983 119.950 0.047 0.000 2.556 148 F HA 0.749 5.286 4.527 0.017 0.000 0.327 148 F C -0.113 175.714 175.800 0.046 0.000 1.059 148 F CA -0.927 57.097 58.000 0.039 0.000 0.953 148 F CB 1.761 40.775 39.000 0.023 0.000 1.227 148 F HN 0.186 nan 8.300 nan 0.000 0.478 149 L N 1.887 123.245 121.223 0.224 0.000 2.341 149 L HA 0.450 4.813 4.340 0.038 0.000 0.278 149 L C -0.521 176.403 176.870 0.089 0.000 1.005 149 L CA -0.994 53.939 54.840 0.155 0.000 0.818 149 L CB 1.471 43.627 42.059 0.162 0.000 1.259 149 L HN 0.617 nan 8.230 nan 0.000 0.418 150 D N 1.799 122.239 120.400 0.065 0.000 2.496 150 D HA 0.161 4.823 4.640 0.038 0.000 0.283 150 D C 0.990 177.297 176.300 0.012 0.000 1.214 150 D CA -0.312 53.693 54.000 0.007 0.000 1.089 150 D CB 0.828 41.648 40.800 0.033 0.000 1.141 150 D HN 0.508 nan 8.370 nan 0.000 0.580 151 G N -1.611 107.194 108.800 0.008 0.000 3.189 151 G HA2 0.060 4.043 3.960 0.038 0.000 0.225 151 G HA3 0.060 4.043 3.960 0.038 0.000 0.225 151 G C 0.577 175.495 174.900 0.029 0.000 1.159 151 G CA -0.288 44.826 45.100 0.022 0.000 0.763 151 G HN 0.344 nan 8.290 nan 0.000 0.549 152 K N 0.160 120.574 120.400 0.022 0.000 2.646 152 K HA 0.245 4.588 4.320 0.038 0.000 0.206 152 K C 0.601 177.226 176.600 0.041 0.000 1.069 152 K CA -0.268 56.031 56.287 0.019 0.000 1.067 152 K CB 0.458 32.950 32.500 -0.013 0.000 0.807 152 K HN 0.157 nan 8.250 nan 0.000 0.482 153 Q N -0.002 119.840 119.800 0.071 0.000 2.494 153 Q HA -0.210 4.152 4.340 0.038 0.000 0.266 153 Q C -0.816 175.249 176.000 0.108 0.000 1.053 153 Q CA 0.417 56.292 55.803 0.120 0.000 1.029 153 Q CB -1.347 27.474 28.738 0.140 0.000 1.423 153 Q HN 0.367 nan 8.270 nan 0.000 0.516 154 N N 0.192 118.929 118.700 0.061 0.000 2.473 154 N HA 0.453 5.216 4.740 0.038 0.000 0.291 154 N C -0.397 175.167 175.510 0.091 0.000 1.083 154 N CA -0.282 52.800 53.050 0.053 0.000 0.951 154 N CB 1.685 40.135 38.487 -0.061 0.000 1.164 154 N HN -0.082 nan 8.380 nan 0.000 0.480 155 V N 2.158 122.127 119.914 0.092 0.000 2.459 155 V HA 0.416 4.558 4.120 0.038 0.000 0.295 155 V C -0.067 176.096 176.094 0.115 0.000 1.029 155 V CA -0.666 61.683 62.300 0.082 0.000 0.874 155 V CB 1.436 33.259 31.823 -0.000 0.000 0.985 155 V HN 0.492 nan 8.190 nan 0.000 0.438 156 K N 4.262 124.752 120.400 0.150 0.000 2.427 156 K HA 0.586 4.928 4.320 0.038 0.000 0.252 156 K C -1.347 175.374 176.600 0.201 0.000 0.931 156 K CA -1.000 55.393 56.287 0.177 0.000 0.793 156 K CB 2.959 35.579 32.500 0.200 0.000 1.211 156 K HN 0.451 nan 8.250 nan 0.000 0.426 157 L N 1.075 122.389 121.223 0.152 0.000 2.305 157 L HA 0.474 4.837 4.340 0.038 0.000 0.281 157 L C 0.201 177.211 176.870 0.233 0.000 1.085 157 L CA 0.580 55.513 54.840 0.155 0.000 0.813 157 L CB 0.986 43.087 42.059 0.070 0.000 1.157 157 L HN 0.850 nan 8.230 nan 0.000 0.436 158 G N 3.724 112.723 108.800 0.331 0.000 4.412 158 G HA2 0.134 4.117 3.960 0.038 0.000 0.262 158 G HA3 0.134 4.117 3.960 0.038 0.000 0.262 158 G C -1.040 174.086 174.900 0.378 0.000 1.142 158 G CA -0.446 44.882 45.100 0.380 0.000 0.783 158 G HN 0.602 nan 8.290 nan 0.000 0.533 159 D N 0.663 121.213 120.400 0.250 0.000 2.343 159 D HA 0.138 4.801 4.640 0.038 0.000 0.255 159 D C -0.424 175.995 176.300 0.199 0.000 1.187 159 D CA -0.533 53.586 54.000 0.199 0.000 0.875 159 D CB 0.712 41.594 40.800 0.138 0.000 1.136 159 D HN 0.085 nan 8.370 nan 0.000 0.469 160 F N 3.350 123.303 119.950 0.005 0.000 2.942 160 F HA 0.380 4.933 4.527 0.043 0.000 0.324 160 F C 1.579 177.233 175.800 -0.243 0.000 1.265 160 F CA -0.638 57.328 58.000 -0.058 0.000 1.255 160 F CB 0.395 39.413 39.000 0.030 0.000 1.048 160 F HN 0.520 nan 8.300 nan 0.000 0.512 161 G N 0.813 109.231 108.800 -0.637 0.000 2.479 161 G HA2 -0.264 3.719 3.960 0.038 0.000 0.220 161 G HA3 -0.264 3.719 3.960 0.038 0.000 0.220 161 G C 1.805 176.181 174.900 -0.873 0.000 1.115 161 G CA 0.863 45.381 45.100 -0.970 0.000 0.757 161 G HN 0.532 nan 8.290 nan 0.000 0.560 162 L N 0.610 121.327 121.223 -0.845 0.000 2.026 162 L HA -0.351 4.012 4.340 0.038 0.000 0.231 162 L C 3.327 179.929 176.870 -0.447 0.000 1.095 162 L CA 1.798 56.315 54.840 -0.538 0.000 0.810 162 L CB -0.508 41.012 42.059 -0.898 0.000 0.909 162 L HN 0.346 nan 8.230 nan 0.000 0.444 163 A N -0.260 122.270 122.820 -0.484 0.000 2.139 163 A HA -0.146 4.196 4.320 0.038 0.000 0.221 163 A C 1.790 178.850 177.584 -0.874 0.000 1.159 163 A CA 1.581 53.389 52.037 -0.380 0.000 0.662 163 A CB -1.044 17.951 19.000 -0.008 0.000 0.796 163 A HN 0.465 nan 8.150 nan 0.000 0.463 169 D N 0.296 120.829 120.400 0.223 0.000 2.194 169 D HA -0.075 4.588 4.640 0.038 0.000 0.204 169 D C 2.047 178.476 176.300 0.216 0.000 0.964 169 D CA 1.785 55.907 54.000 0.203 0.000 0.846 169 D CB 0.040 40.909 40.800 0.116 0.000 0.962 169 D HN 0.315 nan 8.370 nan 0.000 0.490 170 T N -1.498 113.142 114.554 0.142 0.000 3.065 170 T HA 0.027 4.400 4.350 0.038 0.000 0.252 170 T C 1.700 176.465 174.700 0.108 0.000 1.099 170 T CA 0.784 62.908 62.100 0.041 0.000 1.063 170 T CB -0.056 68.725 68.868 -0.145 0.000 0.948 170 T HN -0.039 nan 8.240 nan 0.000 0.506 171 S N -0.493 115.378 115.700 0.285 0.000 2.492 171 S HA 0.152 4.644 4.470 0.038 0.000 0.218 171 S C 1.373 176.144 174.600 0.286 0.000 1.016 171 S CA -0.074 58.337 58.200 0.352 0.000 0.916 171 S CB -0.434 63.003 63.200 0.395 0.000 0.791 171 S HN 0.593 nan 8.310 nan 0.000 0.513 172 F N 2.666 122.710 119.950 0.157 0.000 2.128 172 F HA 0.248 4.798 4.527 0.038 0.000 0.295 172 F C 2.183 178.075 175.800 0.153 0.000 1.100 172 F CA 1.240 59.315 58.000 0.125 0.000 1.260 172 F CB -0.874 38.169 39.000 0.072 0.000 1.009 172 F HN 0.225 nan 8.300 nan 0.000 0.476 173 A N 0.626 123.395 122.820 -0.085 0.000 1.930 173 A HA -0.088 4.254 4.320 0.038 0.000 0.217 173 A C 2.288 179.833 177.584 -0.066 0.000 1.175 173 A CA 2.310 54.265 52.037 -0.137 0.000 0.627 173 A CB -1.334 17.690 19.000 0.039 0.000 0.815 173 A HN 0.441 nan 8.150 nan 0.000 0.443 174 K N -0.598 119.801 120.400 -0.003 0.000 2.155 174 K HA 0.349 4.692 4.320 0.038 0.000 0.203 174 K C 2.208 178.814 176.600 0.010 0.000 1.052 174 K CA 1.588 57.886 56.287 0.018 0.000 0.948 174 K CB -1.108 31.434 32.500 0.070 0.000 0.728 174 K HN 0.832 nan 8.250 nan 0.000 0.448 175 A N -0.969 121.862 122.820 0.017 0.000 2.067 175 A HA 0.300 4.643 4.320 0.038 0.000 0.217 175 A C 2.014 179.595 177.584 -0.005 0.000 1.156 175 A CA 1.334 53.387 52.037 0.027 0.000 0.683 175 A CB -0.301 18.746 19.000 0.080 0.000 0.808 175 A HN 0.609 nan 8.150 nan 0.000 0.455 176 F N -0.690 119.098 119.950 -0.269 0.000 2.453 176 F HA 0.119 4.668 4.527 0.038 0.000 0.284 176 F C 1.888 177.567 175.800 -0.200 0.000 1.065 176 F CA 1.009 58.824 58.000 -0.307 0.000 1.411 176 F CB 0.277 38.878 39.000 -0.665 0.000 1.131 176 F HN -0.037 nan 8.300 nan 0.000 0.582 177 V N 0.569 120.343 119.914 -0.234 0.000 2.649 177 V HA 0.110 4.252 4.120 0.038 0.000 0.248 177 V C 1.669 177.652 176.094 -0.185 0.000 1.054 177 V CA 0.903 63.059 62.300 -0.240 0.000 1.073 177 V CB -1.419 30.363 31.823 -0.067 0.000 0.699 177 V HN 0.321 nan 8.190 nan 0.000 0.463 178 G N 0.678 109.406 108.800 -0.121 0.000 2.441 178 G HA2 0.310 4.293 3.960 0.038 0.000 0.243 178 G HA3 0.310 4.293 3.960 0.038 0.000 0.243 178 G C -0.089 174.738 174.900 -0.121 0.000 1.281 178 G CA 0.066 45.121 45.100 -0.074 0.000 0.854 178 G HN 0.296 nan 8.290 nan 0.000 0.560 179 T N 3.849 118.330 114.554 -0.122 0.000 2.767 179 T HA 0.396 4.768 4.350 0.038 0.000 0.288 179 T C -2.155 172.370 174.700 -0.292 0.000 0.963 179 T CA -0.831 61.085 62.100 -0.308 0.000 1.019 179 T CB 1.809 70.322 68.868 -0.591 0.000 0.923 179 T HN 0.255 nan 8.240 nan 0.000 0.468 180 P HA 0.218 nan 4.420 nan 0.000 0.220 180 P C 0.108 177.421 177.300 0.020 0.000 1.806 180 P CA -0.298 62.765 63.100 -0.062 0.000 0.976 180 P CB -0.452 31.217 31.700 -0.052 0.000 1.952 181 Y N -0.934 119.454 120.300 0.146 0.000 2.228 181 Y HA -0.224 4.351 4.550 0.041 0.000 0.285 181 Y C 1.184 177.378 175.900 0.490 0.000 1.178 181 Y CA 1.399 59.673 58.100 0.290 0.000 1.202 181 Y CB -0.680 37.971 38.460 0.318 0.000 0.974 181 Y HN 0.211 nan 8.280 nan 0.000 0.527 182 Y N -1.218 119.247 120.300 0.276 0.000 2.571 182 Y HA 0.222 4.794 4.550 0.036 0.000 0.275 182 Y C 0.492 176.568 175.900 0.294 0.000 1.179 182 Y CA -1.349 56.926 58.100 0.292 0.000 1.242 182 Y CB -0.573 38.007 38.460 0.201 0.000 1.126 182 Y HN 0.007 nan 8.280 nan 0.000 0.524 183 M N 1.703 121.483 119.600 0.300 0.000 2.194 183 M HA 0.177 4.680 4.480 0.038 0.000 0.347 183 M C 0.578 176.761 176.300 -0.194 0.000 1.439 183 M CA -0.438 54.899 55.300 0.061 0.000 1.131 183 M CB 0.034 32.624 32.600 -0.017 0.000 1.733 183 M HN 0.216 nan 8.290 nan 0.000 0.467 184 S N 5.853 121.274 115.700 -0.466 0.000 2.576 184 S HA 0.279 4.772 4.470 0.038 0.000 0.272 184 S C -2.000 172.112 174.600 -0.813 0.000 1.352 184 S CA -0.909 56.577 58.200 -1.191 0.000 1.021 184 S CB -0.018 62.695 63.200 -0.813 0.000 0.887 184 S HN 0.634 nan 8.310 nan 0.000 0.542 185 P HA -0.087 nan 4.420 nan 0.000 0.215 185 P C 1.060 178.145 177.300 -0.359 0.000 1.153 185 P CA 1.325 64.093 63.100 -0.554 0.000 0.853 185 P CB -0.056 31.327 31.700 -0.528 0.000 0.788 186 E N -0.358 119.636 120.200 -0.343 0.000 2.077 186 E HA -0.193 4.180 4.350 0.038 0.000 0.193 186 E C 2.097 178.591 176.600 -0.176 0.000 0.989 186 E CA 1.091 57.361 56.400 -0.217 0.000 0.800 186 E CB -1.022 28.566 29.700 -0.186 0.000 0.746 186 E HN 0.275 nan 8.360 nan 0.000 0.452 187 Q N -0.357 119.324 119.800 -0.198 0.000 2.369 187 Q HA 0.047 4.410 4.340 0.038 0.000 0.206 187 Q C 2.043 177.972 176.000 -0.120 0.000 0.963 187 Q CA 0.793 56.516 55.803 -0.133 0.000 0.894 187 Q CB -0.121 28.547 28.738 -0.117 0.000 0.965 187 Q HN 0.418 nan 8.270 nan 0.000 0.475 188 M N 0.441 119.946 119.600 -0.160 0.000 2.175 188 M HA -0.127 4.375 4.480 0.038 0.000 0.264 188 M C 0.164 176.404 176.300 -0.099 0.000 1.063 188 M CA 0.894 56.115 55.300 -0.131 0.000 1.119 188 M CB 0.189 32.688 32.600 -0.168 0.000 1.377 188 M HN 0.102 nan 8.290 nan 0.000 0.415 193 Y N 2.227 122.514 120.300 -0.022 0.000 2.895 193 Y HA 0.320 4.892 4.550 0.037 0.000 0.334 193 Y C 0.236 176.116 175.900 -0.034 0.000 1.261 193 Y CA 1.483 59.569 58.100 -0.022 0.000 1.560 193 Y CB 0.323 38.768 38.460 -0.025 0.000 1.253 193 Y HN 0.832 nan 8.280 nan 0.000 0.582 194 N N 4.938 123.367 118.700 -0.452 0.000 2.812 194 N HA 0.043 4.806 4.740 0.038 0.000 0.262 194 N C -0.313 174.923 175.510 -0.456 0.000 1.241 194 N CA -0.387 52.437 53.050 -0.376 0.000 0.854 194 N CB 0.739 39.121 38.487 -0.175 0.000 1.506 194 N HN 0.823 nan 8.380 nan 0.000 0.576 195 E N 1.126 120.953 120.200 -0.622 0.000 2.160 195 E HA -0.131 4.242 4.350 0.038 0.000 0.195 195 E C 0.799 177.259 176.600 -0.235 0.000 0.991 195 E CA 0.853 56.883 56.400 -0.616 0.000 0.810 195 E CB 0.289 29.445 29.700 -0.907 0.000 0.742 195 E HN 0.409 nan 8.360 nan 0.000 0.466 196 K N 0.371 120.673 120.400 -0.163 0.000 2.362 196 K HA 0.007 4.350 4.320 0.038 0.000 0.200 196 K C 2.002 178.604 176.600 0.004 0.000 1.046 196 K CA 0.522 56.782 56.287 -0.046 0.000 0.952 196 K CB -0.036 32.442 32.500 -0.037 0.000 0.753 196 K HN -0.017 nan 8.250 nan 0.000 0.466 197 S N 1.411 117.086 115.700 -0.042 0.000 2.428 197 S HA -0.079 4.414 4.470 0.038 0.000 0.230 197 S C 1.139 175.797 174.600 0.097 0.000 1.014 197 S CA 0.935 59.135 58.200 -0.000 0.000 0.957 197 S CB -0.001 63.160 63.200 -0.065 0.000 0.784 197 S HN 0.274 nan 8.310 nan 0.000 0.499 198 D N 1.452 121.904 120.400 0.087 0.000 2.234 198 D HA 0.038 4.701 4.640 0.038 0.000 0.205 198 D C 1.757 178.134 176.300 0.128 0.000 0.962 198 D CA 0.469 54.551 54.000 0.137 0.000 0.855 198 D CB -0.140 40.780 40.800 0.200 0.000 0.951 198 D HN 0.266 nan 8.370 nan 0.000 0.500 199 I N 0.424 121.066 120.570 0.119 0.000 2.286 199 I HA -0.210 3.983 4.170 0.038 0.000 0.248 199 I C 2.346 178.512 176.117 0.082 0.000 1.115 199 I CA 0.728 62.078 61.300 0.082 0.000 1.392 199 I CB -1.071 36.972 38.000 0.071 0.000 1.065 199 I HN 0.269 nan 8.210 nan 0.000 0.418 200 W N 2.399 123.672 121.300 -0.046 0.000 2.354 200 W HA -0.204 4.479 4.660 0.038 0.000 0.315 200 W C 2.558 179.019 176.519 -0.098 0.000 1.206 200 W CA 1.834 59.139 57.345 -0.068 0.000 1.290 200 W CB -0.531 28.897 29.460 -0.053 0.000 1.152 200 W HN 0.094 nan 8.180 nan 0.000 0.489 201 S N 1.535 117.405 115.700 0.283 0.000 2.374 201 S HA -0.262 4.231 4.470 0.038 0.000 0.227 201 S C 1.749 176.323 174.600 -0.045 0.000 1.037 201 S CA 1.753 60.053 58.200 0.167 0.000 1.024 201 S CB -0.999 62.371 63.200 0.283 0.000 0.861 201 S HN 0.278 nan 8.310 nan 0.000 0.456 202 L N 2.167 123.375 121.223 -0.025 0.000 2.046 202 L HA 0.023 4.385 4.340 0.038 0.000 0.208 202 L C 2.287 179.037 176.870 -0.200 0.000 1.077 202 L CA 2.043 56.835 54.840 -0.080 0.000 0.747 202 L CB -1.422 40.605 42.059 -0.054 0.000 0.896 202 L HN 0.298 nan 8.230 nan 0.000 0.432 203 G N -1.208 107.431 108.800 -0.268 0.000 2.446 203 G HA2 -0.296 3.686 3.960 0.038 0.000 0.217 203 G HA3 -0.296 3.686 3.960 0.038 0.000 0.217 203 G C 1.621 176.216 174.900 -0.508 0.000 1.168 203 G CA 1.082 45.951 45.100 -0.385 0.000 0.771 203 G HN 0.540 nan 8.290 nan 0.000 0.551 204 C N -0.080 118.808 119.300 -0.688 0.000 2.429 204 C HA 0.030 4.513 4.460 0.038 0.000 0.277 204 C C 2.767 177.321 174.990 -0.727 0.000 1.262 204 C CA 0.772 59.270 59.018 -0.866 0.000 1.733 204 C CB -1.104 25.895 27.740 -1.236 0.000 2.010 204 C HN 0.515 nan 8.230 nan 0.000 0.483 205 L N 0.272 121.160 121.223 -0.559 0.000 2.017 205 L HA -0.141 4.221 4.340 0.038 0.000 0.208 205 L C 2.360 179.153 176.870 -0.127 0.000 1.073 205 L CA 1.760 56.526 54.840 -0.123 0.000 0.745 205 L CB -0.305 41.800 42.059 0.077 0.000 0.894 205 L HN 0.332 nan 8.230 nan 0.000 0.432 206 L N -1.570 119.539 121.223 -0.189 0.000 2.156 206 L HA -0.215 4.148 4.340 0.038 0.000 0.208 206 L C 2.478 179.207 176.870 -0.234 0.000 1.095 206 L CA 0.970 55.688 54.840 -0.202 0.000 0.770 206 L CB -0.706 41.220 42.059 -0.222 0.000 0.914 206 L HN 0.322 nan 8.230 nan 0.000 0.439 207 Y N 1.086 121.159 120.300 -0.379 0.000 2.181 207 Y HA -0.299 4.273 4.550 0.037 0.000 0.288 207 Y C 2.626 178.339 175.900 -0.311 0.000 1.146 207 Y CA 2.009 59.864 58.100 -0.408 0.000 1.164 207 Y CB -0.037 38.100 38.460 -0.537 0.000 0.982 207 Y HN 0.195 nan 8.280 nan 0.000 0.515 208 E N -0.589 119.600 120.200 -0.017 0.000 2.150 208 E HA -0.186 4.187 4.350 0.038 0.000 0.193 208 E C 2.006 178.576 176.600 -0.050 0.000 0.985 208 E CA 0.835 57.238 56.400 0.004 0.000 0.814 208 E CB -0.225 29.507 29.700 0.053 0.000 0.752 208 E HN 0.435 nan 8.360 nan 0.000 0.466 209 L N 0.272 121.449 121.223 -0.077 0.000 2.191 209 L HA -0.162 4.200 4.340 0.038 0.000 0.212 209 L C 2.023 178.833 176.870 -0.100 0.000 1.103 209 L CA 1.298 56.114 54.840 -0.039 0.000 0.769 209 L CB -0.346 41.683 42.059 -0.049 0.000 0.908 209 L HN 0.335 nan 8.230 nan 0.000 0.438 210 C N -1.956 117.144 119.300 -0.334 0.000 2.564 210 C HA 0.174 4.656 4.460 0.038 0.000 0.281 210 C C 2.701 177.493 174.990 -0.331 0.000 1.314 210 C CA 0.386 59.032 59.018 -0.620 0.000 1.706 210 C CB -1.078 25.992 27.740 -1.116 0.000 2.109 210 C HN 0.588 nan 8.230 nan 0.000 0.502 211 A N -0.462 122.125 122.820 -0.388 0.000 2.178 211 A HA 0.385 4.727 4.320 0.038 0.000 0.211 211 A C 1.287 178.920 177.584 0.082 0.000 1.157 211 A CA 0.298 52.210 52.037 -0.209 0.000 0.780 211 A CB -0.454 18.276 19.000 -0.449 0.000 0.828 211 A HN 0.653 nan 8.150 nan 0.000 0.476 212 L N -2.044 119.215 121.223 0.061 0.000 4.429 212 L HA -0.239 4.124 4.340 0.038 0.000 0.422 212 L C 0.095 176.988 176.870 0.039 0.000 1.149 212 L CA 0.920 55.803 54.840 0.073 0.000 0.972 212 L CB -2.090 40.030 42.059 0.101 0.000 2.059 212 L HN 0.808 nan 8.230 nan 0.000 0.870 213 M N -3.399 116.227 119.600 0.042 0.000 2.569 213 M HA 0.762 5.264 4.480 0.038 0.000 0.279 213 M C -2.947 173.403 176.300 0.082 0.000 1.253 213 M CA -2.020 53.301 55.300 0.036 0.000 0.867 213 M CB 2.135 34.764 32.600 0.049 0.000 1.727 213 M HN -0.347 nan 8.290 nan 0.000 0.467 214 P HA 0.254 nan 4.420 nan 0.000 0.272 214 P C -2.147 175.048 177.300 -0.175 0.000 1.230 214 P CA -0.965 62.117 63.100 -0.030 0.000 0.788 214 P CB -0.156 31.538 31.700 -0.010 0.000 0.949 215 P HA -0.089 nan 4.420 nan 0.000 0.217 215 P C -0.264 176.442 177.300 -0.991 0.000 1.150 215 P CA 1.592 63.816 63.100 -1.461 0.000 0.832 215 P CB 0.055 30.493 31.700 -2.104 0.000 0.787 216 F N 0.349 120.211 119.950 -0.147 0.000 2.507 216 F HA 0.472 5.021 4.527 0.038 0.000 0.325 216 F C 0.689 176.545 175.800 0.092 0.000 1.116 216 F CA -0.596 57.405 58.000 0.002 0.000 0.930 216 F CB 1.706 40.734 39.000 0.047 0.000 1.146 216 F HN -0.250 nan 8.300 nan 0.000 0.447 217 T N 0.057 114.735 114.554 0.206 0.000 2.909 217 T HA 0.963 5.336 4.350 0.038 0.000 0.299 217 T C -0.931 173.756 174.700 -0.022 0.000 1.073 217 T CA -0.804 61.377 62.100 0.135 0.000 0.999 217 T CB 1.995 70.893 68.868 0.051 0.000 1.098 217 T HN 1.155 nan 8.240 nan 0.000 0.477 218 A N 1.036 123.767 122.820 -0.148 0.000 2.586 218 A HA 0.706 5.049 4.320 0.038 0.000 0.291 218 A C -0.855 176.522 177.584 -0.345 0.000 1.062 218 A CA -1.007 50.892 52.037 -0.230 0.000 0.666 218 A CB 0.465 19.418 19.000 -0.080 0.000 1.281 218 A HN 0.784 nan 8.150 nan 0.000 0.421 219 F N 0.965 120.930 119.950 0.026 0.000 2.660 219 F HA 0.436 4.986 4.527 0.037 0.000 0.302 219 F C 1.131 176.917 175.800 -0.023 0.000 1.103 219 F CA 0.951 58.956 58.000 0.009 0.000 1.340 219 F CB 0.831 39.842 39.000 0.019 0.000 1.048 219 F HN 0.528 nan 8.300 nan 0.000 0.551 220 S N -0.539 115.201 115.700 0.067 0.000 2.535 220 S HA 0.139 4.631 4.470 0.038 0.000 0.272 220 S C 0.224 174.794 174.600 -0.051 0.000 1.149 220 S CA -0.641 57.566 58.200 0.011 0.000 0.888 220 S CB 1.676 64.899 63.200 0.038 0.000 1.110 220 S HN 0.211 nan 8.310 nan 0.000 0.463 221 Q N 2.440 122.189 119.800 -0.085 0.000 2.226 221 Q HA -0.059 4.304 4.340 0.038 0.000 0.204 221 Q C 1.777 177.730 176.000 -0.078 0.000 0.975 221 Q CA 1.597 57.335 55.803 -0.109 0.000 0.866 221 Q CB -0.072 28.590 28.738 -0.126 0.000 0.915 221 Q HN 0.723 nan 8.270 nan 0.000 0.440 222 K N 0.383 120.753 120.400 -0.050 0.000 2.116 222 K HA -0.189 4.154 4.320 0.038 0.000 0.203 222 K C 1.859 178.441 176.600 -0.029 0.000 1.052 222 K CA 1.412 57.678 56.287 -0.036 0.000 0.952 222 K CB 0.002 32.491 32.500 -0.019 0.000 0.729 222 K HN 0.300 nan 8.250 nan 0.000 0.446 223 E N 0.576 120.766 120.200 -0.016 0.000 2.158 223 E HA -0.172 4.200 4.350 0.038 0.000 0.191 223 E C 2.045 178.636 176.600 -0.015 0.000 0.982 223 E CA 0.534 56.934 56.400 -0.001 0.000 0.823 223 E CB -0.091 29.625 29.700 0.027 0.000 0.766 223 E HN 0.255 nan 8.360 nan 0.000 0.468 224 L N 1.148 122.346 121.223 -0.042 0.000 2.056 224 L HA 0.040 4.403 4.340 0.038 0.000 0.207 224 L C 2.393 179.213 176.870 -0.084 0.000 1.078 224 L CA 2.081 56.889 54.840 -0.055 0.000 0.749 224 L CB -0.814 41.183 42.059 -0.104 0.000 0.901 224 L HN 0.232 nan 8.230 nan 0.000 0.433 225 A N -0.414 122.351 122.820 -0.091 0.000 1.908 225 A HA -0.113 4.230 4.320 0.038 0.000 0.218 225 A C 2.348 179.867 177.584 -0.107 0.000 1.181 225 A CA 1.704 53.674 52.037 -0.112 0.000 0.627 225 A CB -1.639 17.306 19.000 -0.092 0.000 0.818 225 A HN 0.531 nan 8.150 nan 0.000 0.445 226 G N -0.191 108.570 108.800 -0.065 0.000 2.446 226 G HA2 -0.245 3.738 3.960 0.038 0.000 0.217 226 G HA3 -0.245 3.738 3.960 0.038 0.000 0.217 226 G C 1.654 176.528 174.900 -0.043 0.000 1.168 226 G CA 1.087 46.160 45.100 -0.045 0.000 0.771 226 G HN 0.500 nan 8.290 nan 0.000 0.551 227 K N 0.207 120.593 120.400 -0.024 0.000 2.032 227 K HA -0.038 4.305 4.320 0.038 0.000 0.209 227 K C 2.478 179.003 176.600 -0.124 0.000 1.048 227 K CA 1.050 57.356 56.287 0.032 0.000 0.927 227 K CB -0.452 32.127 32.500 0.132 0.000 0.712 227 K HN 0.371 nan 8.250 nan 0.000 0.441 228 I N 0.746 121.082 120.570 -0.390 0.000 2.286 228 I HA -0.266 3.926 4.170 0.038 0.000 0.248 228 I C 2.579 178.475 176.117 -0.368 0.000 1.115 228 I CA 1.166 62.011 61.300 -0.758 0.000 1.392 228 I CB -0.188 37.477 38.000 -0.558 0.000 1.065 228 I HN 0.162 nan 8.210 nan 0.000 0.418 229 R N 0.219 120.593 120.500 -0.210 0.000 2.115 229 R HA -0.119 4.244 4.340 0.038 0.000 0.230 229 R C 2.128 178.400 176.300 -0.046 0.000 1.111 229 R CA 0.836 56.859 56.100 -0.128 0.000 0.976 229 R CB -0.052 30.186 30.300 -0.103 0.000 0.870 229 R HN 0.294 nan 8.270 nan 0.000 0.445 230 E N -0.464 119.730 120.200 -0.009 0.000 2.152 230 E HA -0.058 4.315 4.350 0.038 0.000 0.192 230 E C 1.046 177.715 176.600 0.116 0.000 0.983 230 E CA 1.029 57.458 56.400 0.048 0.000 0.818 230 E CB -0.001 29.735 29.700 0.060 0.000 0.758 230 E HN 0.502 nan 8.360 nan 0.000 0.467 231 G N 1.883 110.808 108.800 0.209 0.000 2.221 231 G HA2 -0.307 3.676 3.960 0.038 0.000 0.265 231 G HA3 -0.307 3.676 3.960 0.038 0.000 0.265 231 G C -0.072 175.062 174.900 0.390 0.000 1.041 231 G CA 0.709 46.065 45.100 0.426 0.000 0.807 231 G HN 0.184 nan 8.290 nan 0.000 0.502 232 K N -0.555 120.067 120.400 0.370 0.000 2.270 232 K HA 0.778 5.121 4.320 0.038 0.000 0.255 232 K C -0.177 176.462 176.600 0.064 0.000 0.936 232 K CA -0.814 55.482 56.287 0.016 0.000 0.809 232 K CB 1.422 33.923 32.500 0.002 0.000 1.131 232 K HN 0.402 nan 8.250 nan 0.000 0.427 233 F N -1.666 118.219 119.950 -0.110 0.000 2.711 233 F HA 0.540 5.091 4.527 0.039 0.000 0.313 233 F C -0.473 175.261 175.800 -0.110 0.000 1.141 233 F CA -1.571 56.265 58.000 -0.273 0.000 0.941 233 F CB 0.777 39.354 39.000 -0.705 0.000 1.349 233 F HN 0.142 nan 8.300 nan 0.000 0.464 234 R N 0.962 121.572 120.500 0.183 0.000 2.582 234 R HA 0.347 4.710 4.340 0.038 0.000 0.271 234 R C 0.116 176.566 176.300 0.249 0.000 1.078 234 R CA -0.911 55.276 56.100 0.144 0.000 1.127 234 R CB 0.724 31.097 30.300 0.122 0.000 1.038 234 R HN 0.695 nan 8.270 nan 0.000 0.500 235 R N 2.966 123.496 120.500 0.050 0.000 2.679 235 R HA 0.043 4.405 4.340 0.038 0.000 0.268 235 R C 0.540 176.729 176.300 -0.185 0.000 1.044 235 R CA -0.204 55.875 56.100 -0.034 0.000 1.105 235 R CB 0.342 30.531 30.300 -0.186 0.000 0.989 235 R HN 0.625 nan 8.270 nan 0.000 0.447 236 I N 1.160 121.552 120.570 -0.297 0.000 3.112 236 I HA 0.203 4.395 4.170 0.038 0.000 0.284 236 I C -2.079 173.787 176.117 -0.418 0.000 1.227 236 I CA -2.007 58.992 61.300 -0.502 0.000 1.369 236 I CB -0.137 37.495 38.000 -0.613 0.000 1.376 236 I HN 0.451 nan 8.210 nan 0.000 0.608 237 P HA -0.031 nan 4.420 nan 0.000 0.266 237 P C -0.410 176.718 177.300 -0.285 0.000 1.193 237 P CA 0.525 63.415 63.100 -0.351 0.000 0.770 237 P CB 0.119 31.483 31.700 -0.560 0.000 0.836 238 Y N 1.235 121.476 120.300 -0.099 0.000 2.574 238 Y HA -0.168 4.405 4.550 0.038 0.000 0.294 238 Y C 2.271 178.093 175.900 -0.130 0.000 1.142 238 Y CA 0.766 58.819 58.100 -0.077 0.000 1.314 238 Y CB -0.564 37.864 38.460 -0.054 0.000 0.991 238 Y HN 0.369 nan 8.280 nan 0.000 0.555 239 R N -0.793 119.614 120.500 -0.156 0.000 2.237 239 R HA -0.109 4.254 4.340 0.038 0.000 0.219 239 R C -0.500 175.560 176.300 -0.399 0.000 1.080 239 R CA 0.749 56.666 56.100 -0.305 0.000 0.995 239 R CB -0.823 29.207 30.300 -0.450 0.000 0.875 239 R HN 0.215 nan 8.270 nan 0.000 0.462 240 Y N 2.162 122.389 120.300 -0.122 0.000 2.308 240 Y HA 0.160 4.731 4.550 0.034 0.000 0.329 240 Y C 0.911 176.766 175.900 -0.074 0.000 1.111 240 Y CA -0.942 57.089 58.100 -0.115 0.000 1.179 240 Y CB 1.145 39.495 38.460 -0.183 0.000 1.201 240 Y HN 0.031 nan 8.280 nan 0.000 0.483 241 S N 0.543 116.304 115.700 0.102 0.000 2.576 241 S HA -0.037 4.456 4.470 0.038 0.000 0.272 241 S C 0.564 175.190 174.600 0.044 0.000 1.352 241 S CA -0.558 57.676 58.200 0.057 0.000 1.021 241 S CB 0.742 63.970 63.200 0.047 0.000 0.887 241 S HN 0.701 nan 8.310 nan 0.000 0.542 242 D N 1.457 121.880 120.400 0.039 0.000 2.178 242 D HA -0.057 4.605 4.640 0.038 0.000 0.201 242 D C 1.768 178.077 176.300 0.015 0.000 0.980 242 D CA 1.408 55.426 54.000 0.030 0.000 0.842 242 D CB -0.275 40.546 40.800 0.035 0.000 0.948 242 D HN 0.738 nan 8.370 nan 0.000 0.472 243 E N 0.197 120.406 120.200 0.015 0.000 2.051 243 E HA -0.117 4.256 4.350 0.038 0.000 0.192 243 E C 1.899 178.491 176.600 -0.014 0.000 0.991 243 E CA 0.272 56.675 56.400 0.005 0.000 0.799 243 E CB -0.313 29.393 29.700 0.011 0.000 0.748 243 E HN 0.137 nan 8.360 nan 0.000 0.449 244 L N 1.219 122.432 121.223 -0.018 0.000 2.046 244 L HA -0.151 4.211 4.340 0.038 0.000 0.208 244 L C 1.833 178.657 176.870 -0.077 0.000 1.077 244 L CA 1.918 56.724 54.840 -0.056 0.000 0.747 244 L CB -0.773 41.257 42.059 -0.049 0.000 0.896 244 L HN 0.110 nan 8.230 nan 0.000 0.432 245 N N -0.545 118.123 118.700 -0.053 0.000 2.166 245 N HA -0.251 4.512 4.740 0.038 0.000 0.186 245 N C 1.921 177.418 175.510 -0.021 0.000 1.019 245 N CA 1.524 54.541 53.050 -0.055 0.000 0.856 245 N CB -0.166 38.298 38.487 -0.039 0.000 0.993 245 N HN 0.558 nan 8.380 nan 0.000 0.426 246 E N -0.428 119.764 120.200 -0.012 0.000 2.051 246 E HA -0.199 4.174 4.350 0.038 0.000 0.192 246 E C 1.864 178.457 176.600 -0.011 0.000 0.991 246 E CA 1.157 57.556 56.400 -0.000 0.000 0.799 246 E CB -0.183 29.517 29.700 0.001 0.000 0.748 246 E HN 0.438 nan 8.360 nan 0.000 0.449 247 I N 1.195 121.746 120.570 -0.032 0.000 2.202 247 I HA -0.223 3.969 4.170 0.038 0.000 0.242 247 I C 2.065 178.140 176.117 -0.070 0.000 1.091 247 I CA 1.211 62.484 61.300 -0.044 0.000 1.368 247 I CB -0.232 37.735 38.000 -0.055 0.000 1.058 247 I HN 0.212 nan 8.210 nan 0.000 0.410 248 I N -0.019 120.491 120.570 -0.100 0.000 2.208 248 I HA -0.333 3.860 4.170 0.038 0.000 0.245 248 I C 2.275 178.309 176.117 -0.139 0.000 1.097 248 I CA 1.902 63.112 61.300 -0.150 0.000 1.363 248 I CB -1.017 36.875 38.000 -0.179 0.000 1.051 248 I HN 0.238 nan 8.210 nan 0.000 0.413 249 T N 0.015 114.554 114.554 -0.024 0.000 2.788 249 T HA -0.199 4.174 4.350 0.038 0.000 0.268 249 T C 2.022 176.762 174.700 0.067 0.000 1.044 249 T CA 1.284 63.453 62.100 0.114 0.000 1.139 249 T CB -0.247 68.735 68.868 0.189 0.000 0.867 249 T HN 0.146 nan 8.240 nan 0.000 0.454 250 R N 1.077 121.590 120.500 0.021 0.000 2.081 250 R HA 0.123 4.486 4.340 0.038 0.000 0.235 250 R C 2.298 178.606 176.300 0.013 0.000 1.131 250 R CA 1.419 57.535 56.100 0.027 0.000 0.960 250 R CB -0.511 29.799 30.300 0.016 0.000 0.856 250 R HN 0.435 nan 8.270 nan 0.000 0.436 251 M N -0.454 119.114 119.600 -0.053 0.000 2.296 251 M HA -0.078 4.425 4.480 0.038 0.000 0.265 251 M C 0.958 177.174 176.300 -0.140 0.000 1.064 251 M CA 1.112 56.367 55.300 -0.076 0.000 1.109 251 M CB 0.023 32.541 32.600 -0.136 0.000 1.396 251 M HN 0.053 nan 8.290 nan 0.000 0.430 252 L N 0.310 121.376 121.223 -0.261 0.000 2.688 252 L HA 0.128 4.491 4.340 0.038 0.000 0.234 252 L C 0.641 177.539 176.870 0.046 0.000 1.192 252 L CA -0.433 54.093 54.840 -0.522 0.000 0.984 252 L CB -0.781 40.761 42.059 -0.861 0.000 1.232 252 L HN 0.259 nan 8.230 nan 0.000 0.465 253 N N 0.949 119.771 118.700 0.204 0.000 2.518 253 N HA 0.044 4.806 4.740 0.038 0.000 0.266 253 N C 1.134 176.866 175.510 0.370 0.000 1.196 253 N CA -0.017 53.196 53.050 0.271 0.000 0.947 253 N CB 1.408 40.007 38.487 0.187 0.000 1.098 253 N HN 0.215 nan 8.380 nan 0.000 0.450 254 L N 1.691 123.073 121.223 0.266 0.000 2.079 254 L HA -0.115 4.248 4.340 0.038 0.000 0.210 254 L C 0.581 177.403 176.870 -0.079 0.000 1.081 254 L CA 1.224 56.132 54.840 0.114 0.000 0.752 254 L CB -0.278 41.821 42.059 0.066 0.000 0.896 254 L HN 0.379 nan 8.230 nan 0.000 0.433 255 K N 0.832 121.126 120.400 -0.176 0.000 2.276 255 K HA 0.008 4.351 4.320 0.038 0.000 0.285 255 K C 0.808 177.120 176.600 -0.481 0.000 1.062 255 K CA -0.153 55.783 56.287 -0.585 0.000 0.918 255 K CB 0.828 32.567 32.500 -1.268 0.000 1.055 255 K HN 0.052 nan 8.250 nan 0.000 0.477 256 D N 2.423 122.596 120.400 -0.380 0.000 2.133 256 D HA -0.300 4.363 4.640 0.038 0.000 0.195 256 D C 1.305 177.521 176.300 -0.140 0.000 0.997 256 D CA 1.755 55.649 54.000 -0.177 0.000 0.840 256 D CB -0.655 40.080 40.800 -0.108 0.000 0.947 256 D HN 0.751 nan 8.370 nan 0.000 0.452 257 Y N -1.228 119.012 120.300 -0.100 0.000 2.583 257 Y HA 0.152 4.724 4.550 0.038 0.000 0.293 257 Y C 1.655 177.553 175.900 -0.003 0.000 1.157 257 Y CA 0.482 58.532 58.100 -0.084 0.000 1.315 257 Y CB -0.562 37.822 38.460 -0.127 0.000 1.021 257 Y HN -0.009 nan 8.280 nan 0.000 0.536 258 H N 0.816 119.828 119.070 -0.097 0.000 2.562 258 H HA 0.267 4.845 4.556 0.037 0.000 0.267 258 H C 0.424 175.764 175.328 0.021 0.000 0.959 258 H CA -0.185 55.866 56.048 0.006 0.000 1.204 258 H CB 0.118 29.853 29.762 -0.045 0.000 1.430 258 H HN 0.320 nan 8.280 nan 0.000 0.545 259 R N 1.780 122.353 120.500 0.122 0.000 2.643 259 R HA 0.134 4.497 4.340 0.038 0.000 0.270 259 R C -2.349 173.999 176.300 0.080 0.000 1.061 259 R CA -1.583 54.572 56.100 0.092 0.000 1.107 259 R CB -0.263 30.088 30.300 0.086 0.000 0.999 259 R HN 0.065 nan 8.270 nan 0.000 0.460 260 P HA -0.009 nan 4.420 nan 0.000 0.271 260 P C -0.422 176.906 177.300 0.047 0.000 1.216 260 P CA -0.265 62.864 63.100 0.048 0.000 0.776 260 P CB 0.924 32.640 31.700 0.027 0.000 0.881 261 S N 1.161 116.889 115.700 0.048 0.000 2.624 261 S HA 0.107 4.600 4.470 0.038 0.000 0.263 261 S C 1.432 176.062 174.600 0.050 0.000 1.287 261 S CA -0.599 57.629 58.200 0.047 0.000 0.990 261 S CB -0.010 63.216 63.200 0.044 0.000 0.950 261 S HN 0.187 nan 8.310 nan 0.000 0.561 262 V N 1.664 121.619 119.914 0.067 0.000 2.278 262 V HA -0.228 3.915 4.120 0.038 0.000 0.251 262 V C 2.683 178.809 176.094 0.053 0.000 1.062 262 V CA 2.610 64.949 62.300 0.065 0.000 1.038 262 V CB -1.328 30.553 31.823 0.097 0.000 0.646 262 V HN 0.900 nan 8.190 nan 0.000 0.447 263 E N -0.148 120.086 120.200 0.057 0.000 2.077 263 E HA -0.218 4.155 4.350 0.038 0.000 0.193 263 E C 2.201 178.828 176.600 0.045 0.000 0.989 263 E CA 1.492 57.924 56.400 0.053 0.000 0.800 263 E CB -0.263 29.468 29.700 0.051 0.000 0.746 263 E HN 0.677 nan 8.360 nan 0.000 0.452 264 E N -0.066 120.159 120.200 0.041 0.000 2.150 264 E HA -0.118 4.255 4.350 0.038 0.000 0.193 264 E C 2.006 178.622 176.600 0.027 0.000 0.985 264 E CA 0.613 57.034 56.400 0.036 0.000 0.814 264 E CB -0.058 29.665 29.700 0.038 0.000 0.752 264 E HN 0.266 nan 8.360 nan 0.000 0.466 265 I N 0.804 121.387 120.570 0.023 0.000 2.163 265 I HA -0.282 3.910 4.170 0.038 0.000 0.240 265 I C 2.148 178.269 176.117 0.008 0.000 1.081 265 I CA 1.096 62.399 61.300 0.005 0.000 1.353 265 I CB -0.173 37.823 38.000 -0.006 0.000 1.054 265 I HN 0.123 nan 8.210 nan 0.000 0.407 266 L N 0.214 121.452 121.223 0.025 0.000 2.275 266 L HA -0.162 4.200 4.340 0.038 0.000 0.215 266 L C 1.931 178.836 176.870 0.059 0.000 1.119 266 L CA 1.081 55.949 54.840 0.046 0.000 0.790 266 L CB -0.595 41.508 42.059 0.074 0.000 0.919 266 L HN 0.286 nan 8.230 nan 0.000 0.443 267 E N -0.321 119.907 120.200 0.047 0.000 2.511 267 E HA -0.046 4.327 4.350 0.038 0.000 0.196 267 E C 0.646 177.269 176.600 0.039 0.000 1.066 267 E CA -0.266 56.162 56.400 0.045 0.000 0.871 267 E CB -0.024 29.700 29.700 0.039 0.000 0.863 267 E HN 0.327 nan 8.360 nan 0.000 0.520 268 N N 1.589 120.308 118.700 0.031 0.000 2.497 268 N HA -0.010 4.752 4.740 0.038 0.000 0.268 268 N C -1.905 173.627 175.510 0.037 0.000 1.171 268 N CA -1.345 51.719 53.050 0.023 0.000 0.948 268 N CB 1.121 39.610 38.487 0.002 0.000 1.069 268 N HN -0.189 nan 8.380 nan 0.000 0.460 269 P HA -0.072 nan 4.420 nan 0.000 0.223 269 P C 1.407 178.747 177.300 0.068 0.000 1.144 269 P CA 0.816 63.947 63.100 0.052 0.000 0.783 269 P CB 0.301 32.027 31.700 0.043 0.000 0.771 270 L N -1.379 119.872 121.223 0.046 0.000 2.141 270 L HA -0.062 4.301 4.340 0.038 0.000 0.209 270 L C 1.229 178.147 176.870 0.080 0.000 1.094 270 L CA 0.688 55.554 54.840 0.044 0.000 0.763 270 L CB -0.428 41.617 42.059 -0.023 0.000 0.908 270 L HN -0.055 nan 8.230 nan 0.000 0.437 271 I N 1.366 121.980 120.570 0.073 0.000 2.322 271 I HA 0.120 4.313 4.170 0.038 0.000 0.292 271 I C -0.230 176.046 176.117 0.264 0.000 1.060 271 I CA 0.068 61.450 61.300 0.136 0.000 1.309 271 I CB 0.457 38.487 38.000 0.050 0.000 1.415 271 I HN 0.074 nan 8.210 nan 0.000 0.492 272 L N 5.000 126.468 121.223 0.409 0.000 2.286 272 L HA 0.373 4.736 4.340 0.038 0.000 0.265 272 L C 1.555 178.525 176.870 0.166 0.000 1.012 272 L CA -0.708 54.247 54.840 0.191 0.000 0.818 272 L CB 1.275 43.410 42.059 0.127 0.000 1.337 272 L HN 0.477 nan 8.230 nan 0.000 0.438 273 E N 0.935 121.205 120.200 0.117 0.000 2.070 273 E HA -0.263 4.110 4.350 0.038 0.000 0.197 273 E C 1.774 178.499 176.600 0.208 0.000 1.004 273 E CA 1.984 58.425 56.400 0.069 0.000 0.805 273 E CB -0.094 29.624 29.700 0.031 0.000 0.744 273 E HN 0.767 nan 8.360 nan 0.000 0.451 274 H N -1.568 117.554 119.070 0.087 0.000 2.545 274 H HA -0.070 4.507 4.556 0.036 0.000 0.282 274 H C 1.104 176.518 175.328 0.143 0.000 1.020 274 H CA 1.319 57.442 56.048 0.125 0.000 1.243 274 H CB -0.745 28.954 29.762 -0.104 0.000 1.377 274 H HN 0.386 nan 8.280 nan 0.000 0.581 275 H N -0.343 118.569 119.070 -0.264 0.000 2.547 275 H HA 0.060 4.637 4.556 0.036 0.000 0.272 275 H C 0.341 175.614 175.328 -0.091 0.000 0.989 275 H CA 0.179 56.102 56.048 -0.207 0.000 1.214 275 H CB 0.119 29.709 29.762 -0.287 0.000 1.389 275 H HN 0.428 nan 8.280 nan 0.000 0.577 276 H N -0.529 118.550 119.070 0.016 0.000 2.534 276 H HA 0.095 4.674 4.556 0.038 0.000 0.364 276 H C 0.392 175.613 175.328 -0.180 0.000 1.328 276 H CA -0.483 55.523 56.048 -0.071 0.000 1.415 276 H CB 0.290 29.950 29.762 -0.169 0.000 1.573 276 H HN 0.416 nan 8.280 nan 0.000 0.601 277 H N -1.309 117.737 119.070 -0.040 0.000 2.790 277 H HA 0.239 4.816 4.556 0.036 0.000 0.358 277 H C -0.914 174.193 175.328 -0.368 0.000 1.103 277 H CA -0.172 55.825 56.048 -0.084 0.000 1.426 277 H CB 0.209 30.023 29.762 0.086 0.000 1.424 277 H HN 0.596 nan 8.280 nan 0.000 0.599 278 H N 1.527 120.577 119.070 -0.033 0.000 3.108 278 H HA 0.302 4.880 4.556 0.035 0.000 0.329 278 H C -0.848 174.456 175.328 -0.039 0.000 0.978 278 H CA -0.606 55.413 56.048 -0.048 0.000 1.413 278 H CB 0.642 30.380 29.762 -0.040 0.000 1.670 278 H HN 0.762 nan 8.280 nan 0.000 0.512 279 H N 0.000 119.215 119.070 0.242 0.000 2.539 279 H HA 0.000 4.579 4.556 0.039 0.000 0.296 279 H CA 0.000 56.163 56.048 0.191 0.000 1.023 279 H CB 0.000 29.874 29.762 0.187 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496