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 1ibg_1_H DATA FIRST_RESID 2 DATA SEQUENCE VHLVQSGPGL VAPSQSLSIT cTVSGFSLTT YGVHWFRQPP GKGLEWLGLI DATA SEQUENCE WAGGNTDYNS ALMSRLSINK DNSKSQVFLK LQADDTAMYY cARFRFASVD DATA SEQUENCE YWGQGTSVTV SSAKTTPPSV YPLAPGCGDX XTTGSSVTSG cLVKGYFPEP DATA SEQUENCE VTVXTWXXXX NSGSLSSSXV HTFPALLQSX XGLYTMSSSV TVPSSXTWPX DATA SEQUENCE SQTVTXcSVA HPASSTTVDK KL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.116 176.094 0.037 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.848 31.823 0.042 0.000 1.184 3 H N 1.765 120.858 119.070 0.039 0.000 2.330 3 H HA -0.125 4.436 4.556 0.008 0.000 0.290 3 H C -0.053 175.355 175.328 0.134 0.000 1.111 3 H CA 2.392 58.480 56.048 0.067 0.000 1.226 3 H CB 0.275 30.056 29.762 0.031 0.000 1.355 3 H HN 0.320 nan 8.280 nan 0.000 0.485 4 L N -0.434 120.930 121.223 0.235 0.000 2.543 4 L HA 0.328 4.673 4.340 0.008 0.000 0.265 4 L C -1.080 175.863 176.870 0.121 0.000 0.945 4 L CA -0.151 54.781 54.840 0.153 0.000 0.869 4 L CB 2.857 45.018 42.059 0.170 0.000 1.294 4 L HN -0.251 nan 8.230 nan 0.000 0.405 5 V N 2.991 122.947 119.914 0.071 0.000 2.760 5 V HA 0.624 4.749 4.120 0.008 0.000 0.309 5 V C -1.094 175.046 176.094 0.077 0.000 1.077 5 V CA -0.562 61.787 62.300 0.082 0.000 0.910 5 V CB 2.329 34.190 31.823 0.064 0.000 1.008 5 V HN 0.767 nan 8.190 nan 0.000 0.424 6 Q N 2.797 122.666 119.800 0.115 0.000 2.345 6 Q HA 0.764 5.109 4.340 0.008 0.000 0.268 6 Q C -0.916 175.165 176.000 0.134 0.000 1.054 6 Q CA -0.659 55.247 55.803 0.172 0.000 0.835 6 Q CB 2.189 31.105 28.738 0.296 0.000 1.339 6 Q HN 0.483 nan 8.270 nan 0.000 0.447 7 S N -0.460 115.319 115.700 0.130 0.000 2.541 7 S HA 0.812 5.287 4.470 0.008 0.000 0.280 7 S C -0.339 174.301 174.600 0.066 0.000 1.112 7 S CA 0.155 58.400 58.200 0.075 0.000 0.925 7 S CB 1.231 64.466 63.200 0.059 0.000 1.067 7 S HN 0.922 nan 8.310 nan 0.000 0.479 8 G N 3.583 112.390 108.800 0.012 0.000 4.731 8 G HA2 0.196 4.160 3.960 0.008 0.000 0.219 8 G HA3 0.196 4.160 3.960 0.008 0.000 0.219 8 G C -2.848 172.007 174.900 -0.075 0.000 0.668 8 G CA -0.353 44.727 45.100 -0.034 0.000 0.964 8 G HN 0.580 nan 8.290 nan 0.000 0.679 9 P HA 0.746 nan 4.420 nan 0.000 0.336 9 P C 1.159 178.414 177.300 -0.076 0.000 1.288 9 P CA 0.755 63.813 63.100 -0.069 0.000 0.766 9 P CB 1.166 32.835 31.700 -0.051 0.000 1.461 10 G N -0.673 108.079 108.800 -0.080 0.000 2.561 10 G HA2 -0.254 3.711 3.960 0.008 0.000 0.289 10 G HA3 -0.254 3.711 3.960 0.008 0.000 0.289 10 G C -0.724 174.133 174.900 -0.071 0.000 1.169 10 G CA 0.097 45.142 45.100 -0.091 0.000 0.980 10 G HN 0.697 nan 8.290 nan 0.000 0.550 11 L N 0.583 121.776 121.223 -0.050 0.000 2.292 11 L HA 0.678 5.023 4.340 0.008 0.000 0.284 11 L C 0.085 176.954 176.870 -0.002 0.000 1.065 11 L CA -0.723 54.114 54.840 -0.006 0.000 0.806 11 L CB 1.457 43.542 42.059 0.044 0.000 1.175 11 L HN 0.849 nan 8.230 nan 0.000 0.431 12 V N 4.796 124.713 119.914 0.006 0.000 2.623 12 V HA 0.732 4.857 4.120 0.008 0.000 0.304 12 V C -0.086 176.019 176.094 0.019 0.000 1.054 12 V CA -0.439 61.857 62.300 -0.007 0.000 0.882 12 V CB 1.831 33.627 31.823 -0.045 0.000 1.002 12 V HN 0.856 nan 8.190 nan 0.000 0.424 13 A N 7.754 130.585 122.820 0.019 0.000 2.351 13 A HA 0.797 5.121 4.320 0.008 0.000 0.257 13 A C -2.441 175.152 177.584 0.016 0.000 1.087 13 A CA -1.260 50.794 52.037 0.029 0.000 0.798 13 A CB -0.055 18.959 19.000 0.023 0.000 1.033 13 A HN 0.798 nan 8.150 nan 0.000 0.488 14 P HA 0.096 nan 4.420 nan 0.000 0.271 14 P C 0.862 178.161 177.300 -0.001 0.000 1.233 14 P CA 0.878 63.986 63.100 0.012 0.000 0.795 14 P CB 0.355 32.066 31.700 0.018 0.000 0.936 15 S N -2.939 112.756 115.700 -0.008 0.000 2.516 15 S HA -0.293 4.182 4.470 0.008 0.000 0.247 15 S C 0.786 175.371 174.600 -0.026 0.000 1.306 15 S CA 1.506 59.696 58.200 -0.017 0.000 1.629 15 S CB -1.567 61.625 63.200 -0.013 0.000 2.146 15 S HN 0.616 nan 8.310 nan 0.000 0.681 16 Q N 0.339 120.124 119.800 -0.026 0.000 2.527 16 Q HA 0.497 4.842 4.340 0.008 0.000 0.189 16 Q C 0.138 176.106 176.000 -0.053 0.000 1.116 16 Q CA 0.171 55.952 55.803 -0.036 0.000 1.169 16 Q CB 0.365 29.085 28.738 -0.030 0.000 1.211 16 Q HN 0.329 nan 8.270 nan 0.000 0.649 17 S N -0.362 115.299 115.700 -0.065 0.000 2.638 17 S HA 0.632 5.107 4.470 0.008 0.000 0.302 17 S C -1.419 173.117 174.600 -0.105 0.000 1.096 17 S CA -0.656 57.491 58.200 -0.088 0.000 0.953 17 S CB 1.288 64.433 63.200 -0.090 0.000 1.107 17 S HN 0.355 nan 8.310 nan 0.000 0.503 18 L N 1.409 122.547 121.223 -0.141 0.000 2.381 18 L HA 0.761 5.106 4.340 0.008 0.000 0.268 18 L C -0.880 175.872 176.870 -0.197 0.000 0.997 18 L CA 0.102 54.834 54.840 -0.180 0.000 0.818 18 L CB 2.118 44.031 42.059 -0.243 0.000 1.310 18 L HN 0.588 nan 8.230 nan 0.000 0.416 19 S N 4.327 119.922 115.700 -0.176 0.000 2.672 19 S HA 0.729 5.204 4.470 0.008 0.000 0.291 19 S C -0.981 173.534 174.600 -0.142 0.000 1.145 19 S CA -0.316 57.791 58.200 -0.156 0.000 1.013 19 S CB 0.991 64.134 63.200 -0.094 0.000 1.017 19 S HN 0.433 nan 8.310 nan 0.000 0.487 20 I N 2.639 123.084 120.570 -0.208 0.000 2.378 20 I HA 0.380 4.555 4.170 0.008 0.000 0.291 20 I C 0.097 176.261 176.117 0.079 0.000 0.992 20 I CA -0.265 60.962 61.300 -0.121 0.000 1.154 20 I CB 2.040 39.870 38.000 -0.284 0.000 1.315 20 I HN 0.368 nan 8.210 nan 0.000 0.448 21 T N 4.710 119.407 114.554 0.239 0.000 2.749 21 T HA 0.194 4.549 4.350 0.008 0.000 0.287 21 T C -0.620 174.255 174.700 0.292 0.000 0.970 21 T CA -0.296 61.987 62.100 0.306 0.000 0.980 21 T CB 0.795 69.843 68.868 0.300 0.000 0.924 21 T HN 0.646 nan 8.240 nan 0.000 0.456 22 c N 5.175 123.944 118.600 0.282 0.000 2.246 22 c HA 0.507 5.082 4.570 0.008 0.000 0.329 22 c C 0.579 174.622 174.090 -0.078 0.000 1.221 22 c CA -0.377 55.986 56.329 0.055 0.000 1.697 22 c CB -1.470 40.916 42.510 -0.207 0.000 2.312 22 c HN 0.903 nan 8.230 nan 0.000 0.509 23 T N 6.518 121.039 114.554 -0.056 0.000 2.781 23 T HA 0.374 4.729 4.350 0.008 0.000 0.305 23 T C 0.178 174.811 174.700 -0.112 0.000 1.001 23 T CA -0.334 61.708 62.100 -0.097 0.000 0.950 23 T CB 0.534 69.370 68.868 -0.053 0.000 0.955 23 T HN 0.817 nan 8.240 nan 0.000 0.471 24 V N 1.705 121.494 119.914 -0.208 0.000 2.834 24 V HA 0.847 4.972 4.120 0.008 0.000 0.301 24 V C -0.085 175.741 176.094 -0.446 0.000 1.066 24 V CA -0.426 61.665 62.300 -0.349 0.000 1.052 24 V CB 1.380 32.765 31.823 -0.730 0.000 1.021 24 V HN 0.786 nan 8.190 nan 0.000 0.480 25 S N 1.645 117.059 115.700 -0.475 0.000 2.543 25 S HA 0.781 5.256 4.470 0.008 0.000 0.271 25 S C 0.467 174.747 174.600 -0.534 0.000 1.148 25 S CA 0.097 58.035 58.200 -0.437 0.000 0.914 25 S CB 1.354 64.390 63.200 -0.273 0.000 1.096 25 S HN 2.240 nan 8.310 nan 0.000 0.471 26 G N 1.227 109.793 108.800 -0.392 0.000 2.159 26 G HA2 -0.134 3.831 3.960 0.008 0.000 0.227 26 G HA3 -0.134 3.831 3.960 0.008 0.000 0.227 26 G C -0.275 174.640 174.900 0.024 0.000 0.986 26 G CA 0.521 45.468 45.100 -0.255 0.000 0.651 26 G HN 1.394 nan 8.290 nan 0.000 0.523 27 F N -1.787 118.036 119.950 -0.213 0.000 3.052 27 F HA 0.881 5.413 4.527 0.008 0.000 0.323 27 F C -0.484 175.312 175.800 -0.007 0.000 1.178 27 F CA -1.193 56.754 58.000 -0.089 0.000 0.892 27 F CB 0.904 39.710 39.000 -0.322 0.000 1.416 27 F HN 0.604 nan 8.300 nan 0.000 0.488 28 S N -0.360 115.406 115.700 0.111 0.000 2.588 28 S HA 0.605 5.080 4.470 0.008 0.000 0.275 28 S C -0.024 174.673 174.600 0.162 0.000 1.130 28 S CA -0.864 57.317 58.200 -0.032 0.000 0.855 28 S CB 1.478 64.683 63.200 0.007 0.000 1.116 28 S HN 0.834 nan 8.310 nan 0.000 0.472 29 L N 2.069 123.323 121.223 0.052 0.000 2.465 29 L HA 0.020 4.364 4.340 0.008 0.000 0.224 29 L C 2.464 179.407 176.870 0.121 0.000 1.145 29 L CA 1.211 56.124 54.840 0.123 0.000 0.834 29 L CB -1.145 40.938 42.059 0.040 0.000 0.944 29 L HN 0.879 nan 8.230 nan 0.000 0.451 30 T N -3.259 111.346 114.554 0.085 0.000 2.803 30 T HA -0.165 4.190 4.350 0.008 0.000 0.269 30 T C 1.602 176.331 174.700 0.048 0.000 1.052 30 T CA 1.886 64.021 62.100 0.059 0.000 1.136 30 T CB -0.528 68.364 68.868 0.039 0.000 0.864 30 T HN 0.486 nan 8.240 nan 0.000 0.467 31 T N -3.000 111.591 114.554 0.062 0.000 2.975 31 T HA 0.346 4.701 4.350 0.008 0.000 0.257 31 T C -0.254 174.277 174.700 -0.282 0.000 1.003 31 T CA -0.548 61.488 62.100 -0.106 0.000 0.932 31 T CB 0.004 68.786 68.868 -0.143 0.000 1.087 31 T HN 0.417 nan 8.240 nan 0.000 0.512 32 Y N 1.036 121.451 120.300 0.190 0.000 2.442 32 Y HA 0.659 5.214 4.550 0.008 0.000 0.344 32 Y C 0.782 176.805 175.900 0.205 0.000 0.976 32 Y CA -1.427 56.797 58.100 0.207 0.000 1.040 32 Y CB 1.741 40.385 38.460 0.307 0.000 1.228 32 Y HN 0.215 nan 8.280 nan 0.000 0.451 33 G N 0.989 110.005 108.800 0.360 0.000 2.539 33 G HA2 0.479 4.444 3.960 0.008 0.000 0.258 33 G HA3 0.479 4.444 3.960 0.008 0.000 0.258 33 G C -1.298 173.695 174.900 0.154 0.000 1.202 33 G CA -0.348 44.902 45.100 0.250 0.000 0.851 33 G HN 0.438 nan 8.290 nan 0.000 0.556 34 V N 1.734 121.629 119.914 -0.033 0.000 2.569 34 V HA 0.280 4.405 4.120 0.008 0.000 0.301 34 V C -0.724 175.187 176.094 -0.306 0.000 1.044 34 V CA -0.751 61.463 62.300 -0.143 0.000 0.874 34 V CB 1.500 33.245 31.823 -0.130 0.000 1.002 34 V HN 0.873 nan 8.190 nan 0.000 0.424 35 H N 2.644 121.553 119.070 -0.268 0.000 2.482 35 H HA 0.477 5.038 4.556 0.009 0.000 0.344 35 H C -1.070 173.967 175.328 -0.485 0.000 1.151 35 H CA 0.161 56.008 56.048 -0.335 0.000 1.300 35 H CB 1.132 30.638 29.762 -0.426 0.000 1.494 35 H HN 0.612 nan 8.280 nan 0.000 0.542 36 W N 2.124 123.300 121.300 -0.206 0.000 2.632 36 W HA 0.473 5.137 4.660 0.007 0.000 0.328 36 W C -1.229 175.065 176.519 -0.375 0.000 1.044 36 W CA -0.371 56.892 57.345 -0.137 0.000 1.225 36 W CB 1.078 30.494 29.460 -0.074 0.000 1.396 36 W HN 0.359 nan 8.180 nan 0.000 0.499 37 F N 1.711 121.892 119.950 0.386 0.000 2.629 37 F HA 0.662 5.194 4.527 0.008 0.000 0.316 37 F C 0.007 175.976 175.800 0.281 0.000 1.081 37 F CA -1.386 56.809 58.000 0.326 0.000 0.954 37 F CB 2.020 41.249 39.000 0.383 0.000 1.337 37 F HN 0.254 nan 8.300 nan 0.000 0.474 38 R N 0.697 121.392 120.500 0.325 0.000 2.774 38 R HA 0.639 4.984 4.340 0.008 0.000 0.272 38 R C -1.880 174.479 176.300 0.099 0.000 1.000 38 R CA -1.098 54.975 56.100 -0.044 0.000 0.906 38 R CB 2.250 32.140 30.300 -0.683 0.000 1.227 38 R HN 0.676 nan 8.270 nan 0.000 0.468 39 Q N 2.023 121.846 119.800 0.038 0.000 2.363 39 Q HA 0.428 4.773 4.340 0.008 0.000 0.265 39 Q C -2.545 173.461 176.000 0.011 0.000 1.032 39 Q CA -2.071 53.786 55.803 0.091 0.000 0.746 39 Q CB 2.245 31.120 28.738 0.228 0.000 1.237 39 Q HN 0.417 nan 8.270 nan 0.000 0.475 40 P HA 0.184 nan 4.420 nan 0.000 0.276 40 P C -2.531 174.793 177.300 0.040 0.000 1.235 40 P CA -1.198 61.913 63.100 0.018 0.000 0.772 40 P CB 0.457 32.174 31.700 0.029 0.000 0.871 41 P HA -0.093 nan 4.420 nan 0.000 0.255 41 P C 1.158 178.494 177.300 0.060 0.000 1.161 41 P CA 1.837 64.973 63.100 0.061 0.000 0.768 41 P CB -0.248 31.500 31.700 0.081 0.000 0.746 42 G N 2.515 111.348 108.800 0.055 0.000 2.284 42 G HA2 -0.317 3.648 3.960 0.008 0.000 0.261 42 G HA3 -0.317 3.648 3.960 0.008 0.000 0.261 42 G C 0.429 175.351 174.900 0.038 0.000 0.997 42 G CA 1.015 46.143 45.100 0.047 0.000 0.621 42 G HN 0.677 nan 8.290 nan 0.000 0.534 43 K N -0.037 120.386 120.400 0.039 0.000 2.580 43 K HA 0.731 5.056 4.320 0.008 0.000 0.287 43 K C 1.088 177.706 176.600 0.030 0.000 1.005 43 K CA -0.240 56.067 56.287 0.032 0.000 1.200 43 K CB -0.076 32.445 32.500 0.035 0.000 1.568 43 K HN 0.640 nan 8.250 nan 0.000 0.685 44 G N 0.341 109.160 108.800 0.031 0.000 2.572 44 G HA2 0.377 4.342 3.960 0.008 0.000 0.261 44 G HA3 0.377 4.342 3.960 0.008 0.000 0.261 44 G C -0.604 174.327 174.900 0.051 0.000 1.197 44 G CA -0.953 44.164 45.100 0.028 0.000 0.870 44 G HN 0.335 nan 8.290 nan 0.000 0.548 45 L N -0.020 121.230 121.223 0.044 0.000 2.417 45 L HA 0.419 4.764 4.340 0.008 0.000 0.268 45 L C 0.591 177.570 176.870 0.180 0.000 1.158 45 L CA 0.033 54.934 54.840 0.101 0.000 0.819 45 L CB 1.138 43.199 42.059 0.004 0.000 1.112 45 L HN 0.579 nan 8.230 nan 0.000 0.458 46 E N 1.172 121.550 120.200 0.297 0.000 2.292 46 E HA 0.177 4.532 4.350 0.008 0.000 0.272 46 E C -1.906 175.012 176.600 0.530 0.000 0.881 46 E CA -0.820 55.778 56.400 0.330 0.000 0.754 46 E CB 1.502 31.313 29.700 0.186 0.000 1.201 46 E HN 0.471 nan 8.360 nan 0.000 0.425 47 W N 6.264 127.755 121.300 0.319 0.000 2.365 47 W HA 0.328 4.992 4.660 0.007 0.000 0.316 47 W C -0.564 175.972 176.519 0.029 0.000 1.164 47 W CA -0.336 57.076 57.345 0.112 0.000 1.204 47 W CB 0.653 30.154 29.460 0.068 0.000 1.213 47 W HN 0.649 nan 8.180 nan 0.000 0.539 48 L N 4.572 125.413 121.223 -0.636 0.000 2.347 48 L HA 0.596 4.941 4.340 0.008 0.000 0.196 48 L C 1.205 177.463 176.870 -1.020 0.000 1.072 48 L CA 0.524 55.034 54.840 -0.551 0.000 0.817 48 L CB -0.603 41.352 42.059 -0.175 0.000 1.029 48 L HN 0.607 nan 8.230 nan 0.000 0.478 49 G N -0.298 107.812 108.800 -1.150 0.000 2.356 49 G HA2 0.453 4.418 3.960 0.008 0.000 0.294 49 G HA3 0.453 4.418 3.960 0.008 0.000 0.294 49 G C -2.544 172.241 174.900 -0.191 0.000 1.423 49 G CA -0.496 44.076 45.100 -0.880 0.000 0.806 49 G HN -0.132 nan 8.290 nan 0.000 0.527 50 L N 0.292 121.495 121.223 -0.033 0.000 2.386 50 L HA 0.863 5.208 4.340 0.008 0.000 0.271 50 L C -0.897 175.857 176.870 -0.193 0.000 0.993 50 L CA -0.991 53.744 54.840 -0.175 0.000 0.819 50 L CB 1.754 43.545 42.059 -0.447 0.000 1.294 50 L HN 0.635 nan 8.230 nan 0.000 0.414 51 I N 4.545 125.043 120.570 -0.120 0.000 2.354 51 I HA 0.365 4.540 4.170 0.008 0.000 0.286 51 I C -0.809 175.343 176.117 0.058 0.000 1.007 51 I CA -0.360 60.950 61.300 0.016 0.000 1.167 51 I CB 0.535 38.589 38.000 0.090 0.000 1.320 51 I HN 0.671 nan 8.210 nan 0.000 0.458 52 W N 5.042 126.321 121.300 -0.035 0.000 1.902 52 W HA 0.360 5.026 4.660 0.009 0.000 0.360 52 W C 1.682 178.223 176.519 0.037 0.000 1.414 52 W CA 0.387 57.741 57.345 0.014 0.000 1.457 52 W CB 0.139 29.595 29.460 -0.008 0.000 1.279 52 W HN 0.590 nan 8.180 nan 0.000 0.665 53 A N 1.034 124.086 122.820 0.386 0.000 1.859 53 A HA -0.144 4.181 4.320 0.008 0.000 0.218 53 A C 1.897 179.561 177.584 0.135 0.000 1.209 53 A CA 2.081 54.242 52.037 0.207 0.000 0.639 53 A CB -1.631 17.464 19.000 0.158 0.000 0.835 53 A HN 0.882 nan 8.150 nan 0.000 0.450 54 G N -1.526 107.330 108.800 0.092 0.000 3.352 54 G HA2 0.404 4.369 3.960 0.008 0.000 0.236 54 G HA3 0.404 4.369 3.960 0.008 0.000 0.236 54 G C 1.097 176.028 174.900 0.052 0.000 1.324 54 G CA 0.536 45.661 45.100 0.042 0.000 1.404 54 G HN 1.778 nan 8.290 nan 0.000 0.542 55 G N -0.233 108.622 108.800 0.092 0.000 2.203 55 G HA2 -0.329 3.636 3.960 0.008 0.000 0.263 55 G HA3 -0.329 3.636 3.960 0.008 0.000 0.263 55 G C 0.351 175.304 174.900 0.088 0.000 1.012 55 G CA 0.356 45.511 45.100 0.091 0.000 0.749 55 G HN 0.849 nan 8.290 nan 0.000 0.512 56 N N 0.393 119.161 118.700 0.113 0.000 2.508 56 N HA 0.692 5.437 4.740 0.008 0.000 0.285 56 N C 0.150 175.777 175.510 0.195 0.000 1.144 56 N CA 0.490 53.596 53.050 0.093 0.000 0.978 56 N CB 1.185 39.644 38.487 -0.047 0.000 1.180 56 N HN 0.440 nan 8.380 nan 0.000 0.484 57 T N -0.546 114.058 114.554 0.084 0.000 2.912 57 T HA 0.498 4.853 4.350 0.008 0.000 0.299 57 T C -1.373 173.202 174.700 -0.209 0.000 1.052 57 T CA -1.003 61.029 62.100 -0.113 0.000 0.996 57 T CB 1.567 70.207 68.868 -0.380 0.000 1.070 57 T HN 0.328 nan 8.240 nan 0.000 0.465 58 D N 1.007 121.247 120.400 -0.267 0.000 2.649 58 D HA 0.452 5.097 4.640 0.008 0.000 0.249 58 D C -1.264 174.871 176.300 -0.275 0.000 1.112 58 D CA -0.229 53.703 54.000 -0.113 0.000 0.850 58 D CB 2.013 42.931 40.800 0.196 0.000 1.399 58 D HN 0.461 nan 8.370 nan 0.000 0.503 59 Y N 0.446 120.762 120.300 0.026 0.000 2.485 59 Y HA 0.223 4.778 4.550 0.008 0.000 0.345 59 Y C 0.674 176.438 175.900 -0.227 0.000 0.998 59 Y CA -1.209 56.752 58.100 -0.232 0.000 1.059 59 Y CB 1.157 39.541 38.460 -0.128 0.000 1.234 59 Y HN 0.238 nan 8.280 nan 0.000 0.461 60 N N 1.404 119.935 118.700 -0.283 0.000 2.400 60 N HA 0.087 4.832 4.740 0.008 0.000 0.267 60 N C -0.641 174.889 175.510 0.035 0.000 1.208 60 N CA -0.237 52.765 53.050 -0.080 0.000 0.951 60 N CB 0.316 38.697 38.487 -0.177 0.000 1.227 60 N HN 0.616 nan 8.380 nan 0.000 0.488 61 S N 2.808 118.577 115.700 0.115 0.000 2.714 61 S HA 0.349 4.824 4.470 0.008 0.000 0.318 61 S C 0.826 175.459 174.600 0.056 0.000 1.219 61 S CA -0.023 58.227 58.200 0.085 0.000 1.175 61 S CB 0.621 63.882 63.200 0.103 0.000 0.961 61 S HN 0.821 nan 8.310 nan 0.000 0.518 62 A N 2.972 125.804 122.820 0.019 0.000 3.557 62 A HA 0.030 4.355 4.320 0.008 0.000 0.077 62 A C 0.967 178.534 177.584 -0.027 0.000 1.301 62 A CA 0.017 52.059 52.037 0.009 0.000 1.202 62 A CB -1.127 17.887 19.000 0.023 0.000 0.861 62 A HN 0.689 nan 8.150 nan 0.000 0.409 63 L N 0.174 121.367 121.223 -0.049 0.000 2.081 63 L HA -0.187 4.158 4.340 0.008 0.000 0.212 63 L C 2.453 179.229 176.870 -0.155 0.000 1.080 63 L CA 2.568 57.352 54.840 -0.093 0.000 0.754 63 L CB -0.664 41.329 42.059 -0.110 0.000 0.893 63 L HN 0.817 nan 8.230 nan 0.000 0.433 64 M N 0.128 119.631 119.600 -0.161 0.000 3.085 64 M HA -0.499 3.986 4.480 0.008 0.000 0.272 64 M C 2.351 178.501 176.300 -0.250 0.000 0.825 64 M CA 2.802 57.988 55.300 -0.189 0.000 0.945 64 M CB -1.244 31.331 32.600 -0.042 0.000 1.513 64 M HN 0.486 nan 8.290 nan 0.000 0.507 65 S N -0.706 114.907 115.700 -0.145 0.000 2.368 65 S HA -0.130 4.345 4.470 0.008 0.000 0.225 65 S C 1.814 176.323 174.600 -0.151 0.000 1.030 65 S CA 1.538 59.666 58.200 -0.120 0.000 0.999 65 S CB -0.732 62.426 63.200 -0.071 0.000 0.844 65 S HN 0.761 nan 8.310 nan 0.000 0.459 66 R N 1.025 121.430 120.500 -0.159 0.000 2.310 66 R HA 0.289 4.633 4.340 0.008 0.000 0.202 66 R C -0.605 175.569 176.300 -0.209 0.000 0.933 66 R CA 0.097 56.104 56.100 -0.154 0.000 1.054 66 R CB -0.357 29.875 30.300 -0.114 0.000 0.985 66 R HN 0.453 nan 8.270 nan 0.000 0.489 67 L N -3.441 117.590 121.223 -0.320 0.000 2.376 67 L HA 0.633 4.978 4.340 0.008 0.000 0.258 67 L C -0.664 175.887 176.870 -0.532 0.000 1.013 67 L CA -1.150 53.466 54.840 -0.373 0.000 0.822 67 L CB 2.029 43.880 42.059 -0.347 0.000 1.388 67 L HN -0.296 nan 8.230 nan 0.000 0.413 68 S N 1.248 116.769 115.700 -0.299 0.000 2.549 68 S HA 0.884 5.359 4.470 0.008 0.000 0.280 68 S C -0.688 173.931 174.600 0.032 0.000 1.109 68 S CA -0.477 57.663 58.200 -0.099 0.000 0.905 68 S CB 1.623 64.801 63.200 -0.037 0.000 1.081 68 S HN 0.587 nan 8.310 nan 0.000 0.477 69 I N 2.905 123.621 120.570 0.243 0.000 2.569 69 I HA 0.574 4.749 4.170 0.008 0.000 0.296 69 I C -1.005 175.248 176.117 0.228 0.000 1.028 69 I CA -0.831 60.596 61.300 0.212 0.000 1.082 69 I CB 2.027 40.201 38.000 0.290 0.000 1.264 69 I HN 0.726 nan 8.210 nan 0.000 0.429 70 N N 3.935 122.793 118.700 0.262 0.000 2.367 70 N HA 0.454 5.199 4.740 0.008 0.000 0.278 70 N C -1.564 174.135 175.510 0.316 0.000 1.117 70 N CA -1.163 52.044 53.050 0.262 0.000 0.867 70 N CB 1.584 40.211 38.487 0.233 0.000 1.649 70 N HN 0.608 nan 8.380 nan 0.000 0.479 71 K N -0.452 120.073 120.400 0.209 0.000 2.156 71 K HA 0.505 4.830 4.320 0.008 0.000 0.254 71 K C -1.292 175.411 176.600 0.171 0.000 0.950 71 K CA -0.858 55.496 56.287 0.111 0.000 0.849 71 K CB 1.825 34.362 32.500 0.061 0.000 1.100 71 K HN 0.475 nan 8.250 nan 0.000 0.434 72 D N 2.095 122.573 120.400 0.131 0.000 2.472 72 D HA 0.149 4.794 4.640 0.008 0.000 0.234 72 D C -0.269 176.057 176.300 0.043 0.000 1.088 72 D CA -0.398 53.693 54.000 0.152 0.000 0.882 72 D CB 0.855 41.804 40.800 0.249 0.000 1.037 72 D HN 0.576 nan 8.370 nan 0.000 0.520 73 N N 0.955 119.677 118.700 0.037 0.000 2.094 73 N HA -0.186 4.559 4.740 0.008 0.000 0.191 73 N C 1.665 177.169 175.510 -0.009 0.000 1.023 73 N CA 1.393 54.448 53.050 0.009 0.000 0.857 73 N CB 0.008 38.508 38.487 0.022 0.000 1.013 73 N HN 0.290 nan 8.380 nan 0.000 0.426 74 S N 0.150 115.856 115.700 0.009 0.000 2.399 74 S HA -0.024 4.451 4.470 0.008 0.000 0.231 74 S C 1.534 176.128 174.600 -0.010 0.000 1.022 74 S CA 0.987 59.188 58.200 0.001 0.000 0.983 74 S CB -0.013 63.197 63.200 0.015 0.000 0.803 74 S HN 0.277 nan 8.310 nan 0.000 0.480 75 K N 0.961 121.362 120.400 0.001 0.000 2.400 75 K HA 0.258 4.583 4.320 0.008 0.000 0.194 75 K C 0.208 176.771 176.600 -0.060 0.000 1.033 75 K CA 0.117 56.402 56.287 -0.003 0.000 1.021 75 K CB 0.070 32.608 32.500 0.062 0.000 0.808 75 K HN 0.223 nan 8.250 nan 0.000 0.505 76 S N 1.681 117.322 115.700 -0.098 0.000 3.766 76 S HA -0.158 4.317 4.470 0.008 0.000 0.416 76 S C -0.635 173.842 174.600 -0.204 0.000 0.902 76 S CA 0.613 58.711 58.200 -0.171 0.000 1.283 76 S CB -0.952 62.124 63.200 -0.207 0.000 0.891 76 S HN 0.437 nan 8.310 nan 0.000 0.556 77 Q N -0.333 119.314 119.800 -0.254 0.000 2.295 77 Q HA 0.577 4.922 4.340 0.008 0.000 0.268 77 Q C -0.857 174.783 176.000 -0.600 0.000 1.010 77 Q CA -0.717 54.823 55.803 -0.439 0.000 0.856 77 Q CB 2.280 30.686 28.738 -0.553 0.000 1.349 77 Q HN 0.246 nan 8.270 nan 0.000 0.412 78 V N 2.568 122.216 119.914 -0.444 0.000 2.630 78 V HA 0.628 4.753 4.120 0.008 0.000 0.305 78 V C -0.963 174.978 176.094 -0.254 0.000 1.046 78 V CA -0.441 61.714 62.300 -0.242 0.000 0.934 78 V CB 1.021 32.879 31.823 0.058 0.000 1.003 78 V HN 0.563 nan 8.190 nan 0.000 0.451 79 F N 3.797 123.909 119.950 0.270 0.000 2.556 79 F HA 0.673 5.205 4.527 0.008 0.000 0.314 79 F C -0.529 175.260 175.800 -0.020 0.000 1.106 79 F CA -0.739 57.340 58.000 0.130 0.000 0.911 79 F CB 1.762 40.788 39.000 0.043 0.000 1.190 79 F HN 0.269 nan 8.300 nan 0.000 0.448 80 L N 3.857 124.981 121.223 -0.165 0.000 2.325 80 L HA 0.583 4.928 4.340 0.008 0.000 0.281 80 L C -0.859 175.814 176.870 -0.328 0.000 1.004 80 L CA -0.369 54.177 54.840 -0.490 0.000 0.823 80 L CB 1.305 42.594 42.059 -1.284 0.000 1.236 80 L HN 0.615 nan 8.230 nan 0.000 0.415 81 K N 5.286 125.552 120.400 -0.225 0.000 2.203 81 K HA 0.793 5.118 4.320 0.008 0.000 0.251 81 K C -1.782 174.688 176.600 -0.216 0.000 0.944 81 K CA -0.724 55.448 56.287 -0.191 0.000 0.829 81 K CB 1.199 33.623 32.500 -0.127 0.000 1.125 81 K HN 0.683 nan 8.250 nan 0.000 0.430 82 L N 3.165 124.367 121.223 -0.035 0.000 2.611 82 L HA 0.223 4.568 4.340 0.008 0.000 0.260 82 L C -1.190 175.678 176.870 -0.002 0.000 0.924 82 L CA -0.784 54.043 54.840 -0.021 0.000 0.901 82 L CB 2.444 44.486 42.059 -0.028 0.000 1.369 82 L HN 0.741 nan 8.230 nan 0.000 0.415 83 Q N 0.752 120.558 119.800 0.011 0.000 2.240 83 Q HA 0.597 4.942 4.340 0.008 0.000 0.260 83 Q C 0.660 176.683 176.000 0.038 0.000 1.018 83 Q CA -0.378 55.438 55.803 0.021 0.000 0.898 83 Q CB 2.127 30.878 28.738 0.020 0.000 1.301 83 Q HN 0.758 nan 8.270 nan 0.000 0.469 84 A N 0.941 123.787 122.820 0.044 0.000 2.066 84 A HA -0.144 4.181 4.320 0.008 0.000 0.218 84 A C 1.183 178.809 177.584 0.070 0.000 1.157 84 A CA 1.491 53.565 52.037 0.062 0.000 0.670 84 A CB -0.356 18.681 19.000 0.061 0.000 0.804 84 A HN 0.862 nan 8.150 nan 0.000 0.453 85 D N -0.707 119.728 120.400 0.059 0.000 2.349 85 D HA -0.070 4.575 4.640 0.008 0.000 0.224 85 D C -0.313 176.031 176.300 0.073 0.000 1.029 85 D CA 0.363 54.401 54.000 0.062 0.000 0.879 85 D CB -0.259 40.570 40.800 0.049 0.000 0.906 85 D HN 0.246 nan 8.370 nan 0.000 0.528 86 D N 1.054 121.507 120.400 0.089 0.000 2.336 86 D HA -0.012 4.633 4.640 0.008 0.000 0.229 86 D C 0.123 176.542 176.300 0.199 0.000 1.061 86 D CA 0.355 54.441 54.000 0.142 0.000 0.875 86 D CB -0.001 40.874 40.800 0.126 0.000 0.904 86 D HN 0.087 nan 8.370 nan 0.000 0.525 87 T N 1.289 115.927 114.554 0.140 0.000 2.799 87 T HA 0.485 4.840 4.350 0.008 0.000 0.296 87 T C 0.211 174.983 174.700 0.121 0.000 0.947 87 T CA -0.043 62.144 62.100 0.145 0.000 1.141 87 T CB 0.903 69.842 68.868 0.118 0.000 0.891 87 T HN 0.149 nan 8.240 nan 0.000 0.533 88 A N 3.785 126.695 122.820 0.150 0.000 2.544 88 A HA 0.659 4.984 4.320 0.008 0.000 0.291 88 A C -1.101 176.485 177.584 0.004 0.000 1.055 88 A CA -0.989 51.036 52.037 -0.020 0.000 0.651 88 A CB 1.002 19.834 19.000 -0.280 0.000 1.296 88 A HN 0.667 nan 8.150 nan 0.000 0.431 89 M N 0.869 120.396 119.600 -0.123 0.000 2.211 89 M HA 0.631 5.116 4.480 0.008 0.000 0.356 89 M C -1.734 174.367 176.300 -0.331 0.000 1.216 89 M CA 0.177 55.376 55.300 -0.168 0.000 1.134 89 M CB -0.104 32.370 32.600 -0.211 0.000 1.564 89 M HN 0.477 nan 8.290 nan 0.000 0.463 90 Y N 4.796 125.008 120.300 -0.146 0.000 2.328 90 Y HA 0.527 5.083 4.550 0.009 0.000 0.336 90 Y C -1.415 174.526 175.900 0.069 0.000 0.960 90 Y CA -0.241 57.900 58.100 0.068 0.000 1.134 90 Y CB 1.107 39.640 38.460 0.121 0.000 1.166 90 Y HN 0.573 nan 8.280 nan 0.000 0.464 91 Y N 1.765 122.364 120.300 0.499 0.000 2.462 91 Y HA 0.599 5.153 4.550 0.006 0.000 0.346 91 Y C -0.129 175.884 175.900 0.188 0.000 0.976 91 Y CA -1.491 56.835 58.100 0.378 0.000 1.044 91 Y CB 1.467 40.228 38.460 0.501 0.000 1.230 91 Y HN 0.666 nan 8.280 nan 0.000 0.455 92 c N 0.643 119.242 118.600 -0.002 0.000 2.435 92 c HA 1.039 5.614 4.570 0.008 0.000 0.333 92 c C -0.108 173.795 174.090 -0.311 0.000 1.202 92 c CA -0.819 55.170 56.329 -0.567 0.000 1.830 92 c CB 0.422 42.297 42.510 -1.058 0.000 2.326 92 c HN 1.050 nan 8.230 nan 0.000 0.507 93 A N 2.353 124.947 122.820 -0.376 0.000 2.539 93 A HA 0.854 5.178 4.320 0.008 0.000 0.296 93 A C -0.747 176.728 177.584 -0.181 0.000 1.073 93 A CA -0.721 51.064 52.037 -0.420 0.000 0.700 93 A CB 1.206 19.646 19.000 -0.933 0.000 1.296 93 A HN 1.038 nan 8.150 nan 0.000 0.405 94 R N 0.492 120.919 120.500 -0.121 0.000 2.410 94 R HA 0.478 4.822 4.340 0.008 0.000 0.288 94 R C -1.532 174.843 176.300 0.126 0.000 1.051 94 R CA -0.330 55.730 56.100 -0.066 0.000 1.021 94 R CB 0.508 30.614 30.300 -0.323 0.000 1.032 94 R HN 0.581 nan 8.270 nan 0.000 0.481 95 F N 5.048 125.001 119.950 0.005 0.000 2.308 95 F HA 0.336 4.868 4.527 0.008 0.000 0.370 95 F C -0.377 175.553 175.800 0.217 0.000 1.100 95 F CA -1.186 56.854 58.000 0.066 0.000 1.108 95 F CB 0.505 39.413 39.000 -0.152 0.000 1.293 95 F HN 0.378 nan 8.300 nan 0.000 0.478 96 R N 6.108 126.657 120.500 0.082 0.000 2.220 96 R HA 0.215 4.560 4.340 0.008 0.000 0.340 96 R C -1.683 174.479 176.300 -0.229 0.000 1.076 96 R CA -0.257 55.892 56.100 0.082 0.000 0.920 96 R CB 0.175 30.564 30.300 0.148 0.000 1.062 96 R HN 0.513 nan 8.270 nan 0.000 0.469 97 F N 3.013 122.620 119.950 -0.572 0.000 2.458 97 F HA 0.476 5.008 4.527 0.008 0.000 0.336 97 F C -0.051 175.600 175.800 -0.248 0.000 1.114 97 F CA -0.638 57.028 58.000 -0.557 0.000 0.987 97 F CB 1.968 40.600 39.000 -0.614 0.000 1.130 97 F HN 0.580 nan 8.300 nan 0.000 0.458 98 A N 2.627 125.121 122.820 -0.543 0.000 1.975 98 A HA 0.284 4.609 4.320 0.008 0.000 0.197 98 A C 0.740 177.890 177.584 -0.723 0.000 1.537 98 A CA 0.822 52.586 52.037 -0.455 0.000 0.972 98 A CB -0.115 18.737 19.000 -0.247 0.000 1.019 98 A HN 1.025 nan 8.150 nan 0.000 0.488 99 S N -1.627 113.526 115.700 -0.912 0.000 2.933 99 S HA 0.328 4.803 4.470 0.008 0.000 0.236 99 S C -0.725 173.518 174.600 -0.594 0.000 0.836 99 S CA 0.222 57.935 58.200 -0.811 0.000 1.298 99 S CB 0.010 63.015 63.200 -0.326 0.000 1.243 99 S HN 0.493 nan 8.310 nan 0.000 0.607 100 V N 3.419 123.490 119.914 0.261 0.000 2.443 100 V HA 0.380 4.505 4.120 0.008 0.000 0.272 100 V C -0.033 176.163 176.094 0.169 0.000 1.002 100 V CA -0.266 62.187 62.300 0.256 0.000 0.840 100 V CB 1.352 33.266 31.823 0.151 0.000 1.042 100 V HN 0.516 nan 8.190 nan 0.000 0.446 101 D N 1.893 122.354 120.400 0.103 0.000 2.338 101 D HA 0.030 4.675 4.640 0.008 0.000 0.208 101 D C 0.088 176.242 176.300 -0.243 0.000 0.997 101 D CA 0.585 54.572 54.000 -0.022 0.000 0.880 101 D CB 0.337 41.123 40.800 -0.024 0.000 0.980 101 D HN 0.392 nan 8.370 nan 0.000 0.509 102 Y N -1.080 119.210 120.300 -0.016 0.000 2.446 102 Y HA 0.476 5.031 4.550 0.009 0.000 0.345 102 Y C -0.871 175.047 175.900 0.030 0.000 0.984 102 Y CA -1.053 57.048 58.100 0.002 0.000 1.058 102 Y CB 1.606 39.974 38.460 -0.154 0.000 1.220 102 Y HN -0.224 nan 8.280 nan 0.000 0.455 103 W N 0.915 122.243 121.300 0.047 0.000 2.761 103 W HA 0.662 5.328 4.660 0.010 0.000 0.340 103 W C 0.212 176.804 176.519 0.122 0.000 1.072 103 W CA -1.095 56.278 57.345 0.046 0.000 1.215 103 W CB 1.688 31.087 29.460 -0.101 0.000 1.420 103 W HN 0.679 nan 8.180 nan 0.000 0.519 104 G N 1.167 110.174 108.800 0.345 0.000 2.572 104 G HA2 0.101 4.066 3.960 0.008 0.000 0.261 104 G HA3 0.101 4.066 3.960 0.008 0.000 0.261 104 G C 0.488 175.657 174.900 0.448 0.000 1.197 104 G CA -0.325 44.965 45.100 0.317 0.000 0.870 104 G HN 0.513 nan 8.290 nan 0.000 0.548 105 Q N -0.096 119.899 119.800 0.326 0.000 2.170 105 Q HA 0.066 4.411 4.340 0.008 0.000 0.203 105 Q C 1.390 177.601 176.000 0.351 0.000 0.976 105 Q CA 1.423 57.412 55.803 0.311 0.000 0.858 105 Q CB -0.230 28.615 28.738 0.180 0.000 0.907 105 Q HN 1.137 nan 8.270 nan 0.000 0.433 106 G N -0.160 108.774 108.800 0.224 0.000 2.629 106 G HA2 -0.147 3.818 3.960 0.008 0.000 0.686 106 G HA3 -0.147 3.818 3.960 0.008 0.000 0.686 106 G C -0.912 173.975 174.900 -0.021 0.000 1.232 106 G CA -0.183 44.849 45.100 -0.113 0.000 0.803 106 G HN 0.118 nan 8.290 nan 0.000 0.638 107 T N -0.530 114.024 114.554 0.001 0.000 2.893 107 T HA 0.682 5.036 4.350 0.008 0.000 0.293 107 T C 0.038 174.762 174.700 0.039 0.000 1.027 107 T CA 0.464 62.579 62.100 0.025 0.000 0.988 107 T CB 1.673 70.575 68.868 0.057 0.000 1.043 107 T HN 1.349 nan 8.240 nan 0.000 0.461 108 S N 2.563 118.264 115.700 0.002 0.000 2.465 108 S HA 0.593 5.067 4.470 0.008 0.000 0.279 108 S C -0.597 174.009 174.600 0.010 0.000 1.201 108 S CA -0.493 57.714 58.200 0.012 0.000 1.053 108 S CB 0.172 63.347 63.200 -0.041 0.000 0.953 108 S HN 0.543 nan 8.310 nan 0.000 0.488 109 V N 5.619 125.578 119.914 0.075 0.000 2.378 109 V HA 0.406 4.530 4.120 0.008 0.000 0.288 109 V C -0.109 176.018 176.094 0.055 0.000 1.016 109 V CA -0.565 61.752 62.300 0.029 0.000 0.840 109 V CB 1.884 33.689 31.823 -0.029 0.000 0.994 109 V HN 0.885 nan 8.190 nan 0.000 0.431 110 T N 4.826 119.384 114.554 0.006 0.000 2.772 110 T HA 0.438 4.793 4.350 0.008 0.000 0.288 110 T C -0.221 174.519 174.700 0.067 0.000 0.994 110 T CA -0.320 61.800 62.100 0.033 0.000 0.951 110 T CB 1.356 70.187 68.868 -0.062 0.000 0.933 110 T HN 0.301 nan 8.240 nan 0.000 0.447 111 V N 4.711 124.681 119.914 0.093 0.000 2.385 111 V HA 0.686 4.811 4.120 0.008 0.000 0.269 111 V C 0.198 176.366 176.094 0.124 0.000 1.043 111 V CA -0.362 61.988 62.300 0.084 0.000 0.906 111 V CB 0.376 32.236 31.823 0.063 0.000 0.995 111 V HN 1.097 nan 8.190 nan 0.000 0.467 112 S N 2.203 117.986 115.700 0.139 0.000 2.578 112 S HA 0.273 4.748 4.470 0.008 0.000 0.272 112 S C 0.261 174.934 174.600 0.121 0.000 1.145 112 S CA -0.122 58.169 58.200 0.152 0.000 0.835 112 S CB 1.547 64.905 63.200 0.263 0.000 1.104 112 S HN 0.694 nan 8.310 nan 0.000 0.458 113 S N 0.230 115.975 115.700 0.074 0.000 2.660 113 S HA 0.472 4.947 4.470 0.008 0.000 0.223 113 S C 0.912 175.540 174.600 0.046 0.000 0.963 113 S CA 0.053 58.282 58.200 0.049 0.000 0.932 113 S CB -0.723 62.490 63.200 0.022 0.000 0.775 113 S HN 1.236 nan 8.310 nan 0.000 0.531 114 A N 1.558 124.418 122.820 0.066 0.000 2.240 114 A HA 0.697 5.022 4.320 0.008 0.000 0.292 114 A C 0.314 177.980 177.584 0.136 0.000 1.121 114 A CA -0.553 51.491 52.037 0.013 0.000 0.851 114 A CB 0.550 19.396 19.000 -0.256 0.000 1.167 114 A HN 0.160 nan 8.150 nan 0.000 0.503 115 K N 0.276 120.748 120.400 0.120 0.000 2.259 115 K HA 0.473 4.797 4.320 0.008 0.000 0.249 115 K C -0.212 176.562 176.600 0.290 0.000 0.942 115 K CA -0.181 56.204 56.287 0.165 0.000 0.816 115 K CB 1.393 33.948 32.500 0.092 0.000 1.155 115 K HN 0.885 nan 8.250 nan 0.000 0.428 116 T N -0.323 114.402 114.554 0.284 0.000 2.898 116 T HA 0.385 4.740 4.350 0.008 0.000 0.301 116 T C -0.082 174.779 174.700 0.269 0.000 1.049 116 T CA -0.271 62.034 62.100 0.342 0.000 1.095 116 T CB 0.471 69.482 68.868 0.239 0.000 0.976 116 T HN 0.429 nan 8.240 nan 0.000 0.539 117 T N 3.740 118.478 114.554 0.305 0.000 2.928 117 T HA 0.534 4.889 4.350 0.008 0.000 0.296 117 T C -2.884 171.913 174.700 0.162 0.000 1.000 117 T CA -1.120 61.101 62.100 0.202 0.000 0.989 117 T CB 1.810 70.800 68.868 0.202 0.000 1.005 117 T HN 0.440 nan 8.240 nan 0.000 0.442 118 P HA 0.421 nan 4.420 nan 0.000 0.277 118 P C -2.656 174.653 177.300 0.015 0.000 1.240 118 P CA -1.701 61.447 63.100 0.079 0.000 0.798 118 P CB -0.203 31.547 31.700 0.083 0.000 0.979 119 P HA 0.237 nan 4.420 nan 0.000 0.276 119 P C -0.766 176.498 177.300 -0.061 0.000 1.244 119 P CA -0.234 62.867 63.100 0.000 0.000 0.801 119 P CB 0.597 32.284 31.700 -0.022 0.000 1.006 120 S N 0.251 115.887 115.700 -0.108 0.000 2.489 120 S HA 0.508 4.982 4.470 0.008 0.000 0.291 120 S C -0.328 173.974 174.600 -0.496 0.000 1.151 120 S CA -0.603 57.416 58.200 -0.301 0.000 1.082 120 S CB 0.806 63.848 63.200 -0.264 0.000 1.019 120 S HN 0.163 nan 8.310 nan 0.000 0.492 121 V N 3.741 123.310 119.914 -0.575 0.000 2.487 121 V HA 0.474 4.599 4.120 0.008 0.000 0.298 121 V C -1.617 174.161 176.094 -0.527 0.000 1.028 121 V CA -0.658 61.394 62.300 -0.414 0.000 0.860 121 V CB 1.064 32.760 31.823 -0.212 0.000 0.991 121 V HN 0.830 nan 8.190 nan 0.000 0.427 122 Y N 5.663 125.977 120.300 0.023 0.000 2.338 122 Y HA 0.510 5.064 4.550 0.007 0.000 0.333 122 Y C -2.263 173.658 175.900 0.035 0.000 0.968 122 Y CA -3.051 55.067 58.100 0.029 0.000 1.123 122 Y CB 2.183 40.662 38.460 0.031 0.000 1.165 122 Y HN 0.428 nan 8.280 nan 0.000 0.452 123 P HA 0.251 nan 4.420 nan 0.000 0.275 123 P C -0.995 176.383 177.300 0.130 0.000 1.227 123 P CA -0.069 63.114 63.100 0.139 0.000 0.781 123 P CB 1.620 33.391 31.700 0.118 0.000 0.906 124 L N 2.298 123.584 121.223 0.106 0.000 2.343 124 L HA 0.719 5.063 4.340 0.008 0.000 0.278 124 L C 0.088 176.954 176.870 -0.006 0.000 0.996 124 L CA -0.681 54.195 54.840 0.060 0.000 0.831 124 L CB 1.835 43.934 42.059 0.067 0.000 1.232 124 L HN 0.399 nan 8.230 nan 0.000 0.413 125 A N 3.772 126.579 122.820 -0.022 0.000 2.414 125 A HA 0.899 5.223 4.320 0.008 0.000 0.306 125 A C -2.640 174.931 177.584 -0.022 0.000 1.054 125 A CA -1.422 50.557 52.037 -0.096 0.000 0.724 125 A CB 1.088 20.061 19.000 -0.045 0.000 1.267 125 A HN 0.514 nan 8.150 nan 0.000 0.418 126 P HA 0.275 nan 4.420 nan 0.000 0.265 126 P C 0.881 178.230 177.300 0.082 0.000 1.222 126 P CA 0.482 63.596 63.100 0.024 0.000 0.767 126 P CB 1.117 32.830 31.700 0.022 0.000 0.801 127 G N 1.518 110.356 108.800 0.063 0.000 2.576 127 G HA2 -0.021 3.944 3.960 0.008 0.000 0.210 127 G HA3 -0.021 3.944 3.960 0.008 0.000 0.210 127 G C 0.001 174.936 174.900 0.059 0.000 1.143 127 G CA 0.079 45.222 45.100 0.072 0.000 0.819 127 G HN 0.512 nan 8.290 nan 0.000 0.534 128 C N 2.234 121.560 119.300 0.044 0.000 2.394 128 C HA 0.611 5.076 4.460 0.008 0.000 0.362 128 C C 1.223 176.239 174.990 0.043 0.000 1.268 128 C CA -1.100 57.939 59.018 0.036 0.000 1.828 128 C CB 0.117 27.871 27.740 0.024 0.000 2.442 128 C HN 0.347 nan 8.230 nan 0.000 0.549 129 G N 4.056 112.882 108.800 0.044 0.000 2.396 129 G HA2 0.421 4.386 3.960 0.008 0.000 0.292 129 G HA3 0.421 4.386 3.960 0.008 0.000 0.292 129 G C -0.353 174.571 174.900 0.039 0.000 1.106 129 G CA -0.055 45.074 45.100 0.049 0.000 1.055 129 G HN 0.813 nan 8.290 nan 0.000 0.424 134 T N 1.700 116.285 114.554 0.051 0.000 2.784 134 T HA 0.400 4.755 4.350 0.008 0.000 0.291 134 T C 1.796 176.525 174.700 0.048 0.000 0.942 134 T CA -0.026 62.106 62.100 0.053 0.000 1.161 134 T CB 1.171 70.088 68.868 0.082 0.000 0.885 134 T HN 0.649 nan 8.240 nan 0.000 0.534 135 G N 3.227 112.048 108.800 0.034 0.000 2.976 135 G HA2 -0.240 3.725 3.960 0.008 0.000 0.211 135 G HA3 -0.240 3.725 3.960 0.008 0.000 0.211 135 G C 1.073 175.992 174.900 0.031 0.000 1.319 135 G CA 0.972 46.089 45.100 0.028 0.000 0.773 135 G HN 0.703 nan 8.290 nan 0.000 0.769 136 S N -1.081 114.637 115.700 0.030 0.000 2.820 136 S HA 0.413 4.888 4.470 0.008 0.000 0.265 136 S C -0.331 174.289 174.600 0.034 0.000 1.043 136 S CA 0.202 58.421 58.200 0.031 0.000 1.245 136 S CB 0.910 64.123 63.200 0.021 0.000 1.187 136 S HN 0.602 nan 8.310 nan 0.000 0.673 137 S N 0.863 116.583 115.700 0.034 0.000 2.541 137 S HA 0.756 5.231 4.470 0.008 0.000 0.271 137 S C -1.114 173.502 174.600 0.027 0.000 1.133 137 S CA -0.720 57.495 58.200 0.025 0.000 0.876 137 S CB 2.283 65.488 63.200 0.008 0.000 1.105 137 S HN 0.128 nan 8.310 nan 0.000 0.470 138 V N 1.374 121.295 119.914 0.012 0.000 3.078 138 V HA 0.819 4.944 4.120 0.008 0.000 0.311 138 V C -1.042 174.991 176.094 -0.102 0.000 1.138 138 V CA -0.228 62.063 62.300 -0.016 0.000 1.007 138 V CB 2.406 34.260 31.823 0.051 0.000 1.045 138 V HN 1.030 nan 8.190 nan 0.000 0.432 139 T N 3.603 118.076 114.554 -0.134 0.000 2.888 139 T HA 0.741 5.096 4.350 0.008 0.000 0.284 139 T C -0.595 173.947 174.700 -0.263 0.000 1.017 139 T CA -0.425 61.572 62.100 -0.171 0.000 1.022 139 T CB 1.595 70.408 68.868 -0.091 0.000 1.013 139 T HN 0.782 nan 8.240 nan 0.000 0.465 140 S N -0.117 115.392 115.700 -0.318 0.000 2.627 140 S HA 0.925 5.400 4.470 0.008 0.000 0.283 140 S C -0.239 174.262 174.600 -0.165 0.000 1.127 140 S CA -0.857 57.153 58.200 -0.318 0.000 0.863 140 S CB 2.138 65.048 63.200 -0.482 0.000 1.121 140 S HN 1.094 nan 8.310 nan 0.000 0.479 141 G N -0.341 108.519 108.800 0.100 0.000 2.684 141 G HA2 0.593 4.558 3.960 0.008 0.000 0.290 141 G HA3 0.593 4.558 3.960 0.008 0.000 0.290 141 G C -1.757 173.426 174.900 0.472 0.000 1.425 141 G CA -0.328 44.982 45.100 0.350 0.000 0.822 141 G HN 0.804 nan 8.290 nan 0.000 0.482 142 c N -0.007 118.850 118.600 0.427 0.000 2.482 142 c HA 0.732 5.307 4.570 0.008 0.000 0.317 142 c C -0.552 173.632 174.090 0.156 0.000 1.197 142 c CA -0.571 55.857 56.329 0.165 0.000 1.432 142 c CB 0.804 43.252 42.510 -0.103 0.000 2.062 142 c HN 0.777 nan 8.230 nan 0.000 0.471 143 L N 4.462 125.764 121.223 0.132 0.000 2.322 143 L HA 0.838 5.183 4.340 0.008 0.000 0.281 143 L C -0.819 176.104 176.870 0.087 0.000 1.014 143 L CA 0.004 54.933 54.840 0.148 0.000 0.815 143 L CB 1.574 43.759 42.059 0.210 0.000 1.247 143 L HN 0.470 nan 8.230 nan 0.000 0.421 144 V N 5.499 125.478 119.914 0.107 0.000 2.407 144 V HA 0.525 4.650 4.120 0.008 0.000 0.291 144 V C -0.462 175.736 176.094 0.172 0.000 1.018 144 V CA -0.681 61.674 62.300 0.091 0.000 0.842 144 V CB 1.578 33.465 31.823 0.107 0.000 0.996 144 V HN 0.771 nan 8.190 nan 0.000 0.426 145 K N 3.198 123.662 120.400 0.107 0.000 2.443 145 K HA 0.617 4.942 4.320 0.008 0.000 0.252 145 K C 0.554 177.196 176.600 0.069 0.000 0.933 145 K CA 0.170 56.517 56.287 0.101 0.000 0.792 145 K CB 1.786 34.379 32.500 0.155 0.000 1.185 145 K HN 0.957 nan 8.250 nan 0.000 0.425 146 G N 3.204 111.999 108.800 -0.008 0.000 2.182 146 G HA2 -0.279 3.686 3.960 0.008 0.000 0.248 146 G HA3 -0.279 3.686 3.960 0.008 0.000 0.248 146 G C -0.527 174.372 174.900 -0.002 0.000 1.042 146 G CA 0.829 45.911 45.100 -0.030 0.000 0.775 146 G HN 0.644 nan 8.290 nan 0.000 0.501 147 Y N -1.736 118.581 120.300 0.029 0.000 2.374 147 Y HA 0.853 5.409 4.550 0.009 0.000 0.322 147 Y C -0.118 175.893 175.900 0.185 0.000 1.275 147 Y CA -2.858 55.206 58.100 -0.060 0.000 1.307 147 Y CB 0.960 39.186 38.460 -0.390 0.000 1.282 147 Y HN 0.387 nan 8.280 nan 0.000 0.509 148 F N 3.090 123.163 119.950 0.205 0.000 2.641 148 F HA 0.645 5.175 4.527 0.005 0.000 0.308 148 F C -2.859 173.160 175.800 0.364 0.000 1.105 148 F CA -2.551 55.628 58.000 0.299 0.000 0.964 148 F CB 2.300 41.414 39.000 0.191 0.000 1.294 148 F HN 0.460 nan 8.300 nan 0.000 0.442 149 P HA 0.175 nan 4.420 nan 0.000 0.312 149 P C -1.032 176.154 177.300 -0.190 0.000 1.308 149 P CA -0.147 62.340 63.100 -1.021 0.000 0.743 149 P CB 0.981 32.076 31.700 -1.008 0.000 1.364 150 E N 0.101 120.113 120.200 -0.314 0.000 2.319 150 E HA 0.317 4.672 4.350 0.008 0.000 0.268 150 E C -1.816 174.705 176.600 -0.131 0.000 1.050 150 E CA -1.284 55.000 56.400 -0.194 0.000 0.878 150 E CB 0.643 30.099 29.700 -0.406 0.000 1.066 150 E HN 0.434 nan 8.360 nan 0.000 0.406 151 P HA 0.407 nan 4.420 nan 0.000 0.293 151 P C -1.166 176.052 177.300 -0.137 0.000 1.305 151 P CA -0.590 62.445 63.100 -0.108 0.000 0.874 151 P CB 1.854 33.500 31.700 -0.090 0.000 1.288 152 V N -1.138 118.659 119.914 -0.194 0.000 3.078 152 V HA 0.622 4.747 4.120 0.008 0.000 0.311 152 V C -1.177 174.829 176.094 -0.147 0.000 1.138 152 V CA -0.375 61.773 62.300 -0.253 0.000 1.007 152 V CB 2.376 33.849 31.823 -0.583 0.000 1.045 152 V HN 0.688 nan 8.190 nan 0.000 0.432 153 T N 4.044 118.521 114.554 -0.128 0.000 2.881 153 T HA 0.656 5.011 4.350 0.008 0.000 0.291 153 T C -0.684 173.948 174.700 -0.112 0.000 0.990 153 T CA -0.287 61.758 62.100 -0.093 0.000 0.976 153 T CB 1.429 70.253 68.868 -0.074 0.000 0.970 153 T HN 0.522 nan 8.240 nan 0.000 0.438 163 S N -1.037 114.686 115.700 0.038 0.000 2.868 163 S HA -0.224 4.251 4.470 0.008 0.000 0.270 163 S C 1.282 175.900 174.600 0.030 0.000 1.300 163 S CA 2.153 60.363 58.200 0.017 0.000 1.362 163 S CB -1.125 62.086 63.200 0.018 0.000 1.685 163 S HN 1.129 nan 8.310 nan 0.000 0.682 164 G N -1.075 107.760 108.800 0.059 0.000 2.613 164 G HA2 -0.104 3.861 3.960 0.008 0.000 0.199 164 G HA3 -0.104 3.861 3.960 0.008 0.000 0.199 164 G C 0.653 175.591 174.900 0.063 0.000 0.991 164 G CA 0.612 45.748 45.100 0.059 0.000 0.756 164 G HN 0.712 nan 8.290 nan 0.000 0.515 165 S N 0.010 115.751 115.700 0.068 0.000 2.383 165 S HA 0.087 4.562 4.470 0.008 0.000 0.229 165 S C 0.977 175.613 174.600 0.061 0.000 1.030 165 S CA 0.728 58.964 58.200 0.060 0.000 1.002 165 S CB -0.035 63.203 63.200 0.064 0.000 0.829 165 S HN 0.422 nan 8.310 nan 0.000 0.467 166 L N 1.758 123.036 121.223 0.091 0.000 2.276 166 L HA 0.430 4.775 4.340 0.008 0.000 0.286 166 L C -0.472 176.445 176.870 0.077 0.000 1.024 166 L CA -0.212 54.668 54.840 0.067 0.000 0.826 166 L CB 1.522 43.624 42.059 0.071 0.000 1.211 166 L HN -0.058 nan 8.230 nan 0.000 0.422 167 S N 0.038 115.752 115.700 0.023 0.000 2.606 167 S HA 0.137 4.612 4.470 0.008 0.000 0.156 167 S C 0.392 174.967 174.600 -0.041 0.000 1.308 167 S CA -0.431 57.772 58.200 0.004 0.000 1.228 167 S CB 0.867 64.082 63.200 0.025 0.000 1.568 167 S HN 0.759 nan 8.310 nan 0.000 0.397 168 S N 0.813 116.468 115.700 -0.074 0.000 2.942 168 S HA 0.343 4.818 4.470 0.008 0.000 0.220 168 S C 0.872 175.390 174.600 -0.136 0.000 0.945 168 S CA -0.087 58.064 58.200 -0.081 0.000 0.851 168 S CB -0.143 63.021 63.200 -0.060 0.000 0.820 168 S HN 0.463 nan 8.310 nan 0.000 0.624 172 H N 1.540 120.527 119.070 -0.139 0.000 2.469 172 H HA 0.739 5.300 4.556 0.009 0.000 0.342 172 H C -0.268 174.839 175.328 -0.368 0.000 1.115 172 H CA -0.333 55.516 56.048 -0.332 0.000 1.204 172 H CB 2.053 31.540 29.762 -0.460 0.000 1.492 172 H HN 0.552 nan 8.280 nan 0.000 0.499 173 T N 4.231 118.586 114.554 -0.333 0.000 2.833 173 T HA 0.250 4.605 4.350 0.008 0.000 0.297 173 T C -0.762 173.775 174.700 -0.271 0.000 1.015 173 T CA -0.662 61.351 62.100 -0.145 0.000 0.963 173 T CB -0.080 68.777 68.868 -0.020 0.000 0.955 173 T HN 0.266 nan 8.240 nan 0.000 0.449 174 F N 6.182 126.214 119.950 0.137 0.000 2.445 174 F HA 0.323 4.852 4.527 0.004 0.000 0.359 174 F C -1.264 174.600 175.800 0.106 0.000 1.101 174 F CA -2.177 55.889 58.000 0.109 0.000 1.177 174 F CB 0.410 39.471 39.000 0.101 0.000 1.110 174 F HN 0.338 nan 8.300 nan 0.000 0.522 175 P HA 0.072 nan 4.420 nan 0.000 0.271 175 P C -0.803 176.616 177.300 0.198 0.000 1.238 175 P CA -0.363 62.836 63.100 0.165 0.000 0.794 175 P CB 0.620 32.394 31.700 0.123 0.000 0.959 176 A N 1.648 124.586 122.820 0.198 0.000 2.327 176 A HA 0.520 4.845 4.320 0.008 0.000 0.283 176 A C -0.114 177.633 177.584 0.271 0.000 1.127 176 A CA -0.552 51.637 52.037 0.253 0.000 0.810 176 A CB -0.180 18.993 19.000 0.289 0.000 1.066 176 A HN 0.491 nan 8.150 nan 0.000 0.492 177 L N 2.794 124.150 121.223 0.221 0.000 2.325 177 L HA 0.363 4.707 4.340 0.008 0.000 0.281 177 L C -0.320 176.541 176.870 -0.015 0.000 1.004 177 L CA -0.442 54.470 54.840 0.119 0.000 0.823 177 L CB 1.627 43.723 42.059 0.061 0.000 1.236 177 L HN 0.660 nan 8.230 nan 0.000 0.415 178 L N 3.517 124.639 121.223 -0.168 0.000 2.418 178 L HA 0.069 4.414 4.340 0.008 0.000 0.274 178 L C 0.257 176.973 176.870 -0.256 0.000 1.135 178 L CA 0.361 54.884 54.840 -0.528 0.000 0.870 178 L CB 1.300 43.052 42.059 -0.512 0.000 1.154 178 L HN 0.727 nan 8.230 nan 0.000 0.462 179 Q N 2.590 122.244 119.800 -0.243 0.000 3.082 179 Q HA 0.375 4.720 4.340 0.008 0.000 0.210 179 Q C 0.025 175.933 176.000 -0.153 0.000 1.170 179 Q CA -0.128 55.589 55.803 -0.145 0.000 0.320 179 Q CB 0.592 29.268 28.738 -0.103 0.000 5.815 179 Q HN 0.713 nan 8.270 nan 0.000 0.311 184 L N 0.131 121.209 121.223 -0.241 0.000 2.350 184 L HA 0.684 5.029 4.340 0.008 0.000 0.260 184 L C -0.927 175.754 176.870 -0.314 0.000 1.015 184 L CA -1.516 53.238 54.840 -0.144 0.000 0.821 184 L CB 1.860 43.861 42.059 -0.097 0.000 1.370 184 L HN 0.003 nan 8.230 nan 0.000 0.416 185 Y N -0.570 119.519 120.300 -0.351 0.000 2.457 185 Y HA 0.621 5.174 4.550 0.006 0.000 0.333 185 Y C 0.174 175.622 175.900 -0.754 0.000 1.119 185 Y CA -0.432 57.322 58.100 -0.576 0.000 1.143 185 Y CB 2.335 40.330 38.460 -0.775 0.000 1.230 185 Y HN 0.403 nan 8.280 nan 0.000 0.469 186 T N 3.861 118.304 114.554 -0.185 0.000 2.903 186 T HA 0.743 5.098 4.350 0.008 0.000 0.299 186 T C -0.909 173.877 174.700 0.144 0.000 1.093 186 T CA -0.833 61.255 62.100 -0.020 0.000 1.002 186 T CB 1.579 70.454 68.868 0.012 0.000 1.127 186 T HN 0.581 nan 8.240 nan 0.000 0.488 187 M N -0.168 119.572 119.600 0.233 0.000 2.880 187 M HA 0.859 5.344 4.480 0.008 0.000 0.269 187 M C -1.351 175.091 176.300 0.236 0.000 1.248 187 M CA -0.726 54.727 55.300 0.255 0.000 0.821 187 M CB 1.512 34.296 32.600 0.307 0.000 1.650 187 M HN 0.545 nan 8.290 nan 0.000 0.479 188 S N -0.595 115.274 115.700 0.282 0.000 2.625 188 S HA 0.985 5.460 4.470 0.008 0.000 0.271 188 S C -1.198 173.677 174.600 0.459 0.000 1.161 188 S CA -0.272 58.106 58.200 0.297 0.000 0.820 188 S CB 1.440 64.766 63.200 0.211 0.000 1.137 188 S HN 1.589 nan 8.310 nan 0.000 0.470 189 S N -0.066 115.928 115.700 0.490 0.000 2.540 189 S HA 0.861 5.336 4.470 0.008 0.000 0.275 189 S C -0.686 174.297 174.600 0.638 0.000 1.123 189 S CA -0.676 57.880 58.200 0.593 0.000 0.907 189 S CB 1.418 64.949 63.200 0.552 0.000 1.081 189 S HN 1.391 nan 8.310 nan 0.000 0.476 190 S N 0.778 116.765 115.700 0.477 0.000 2.621 190 S HA 0.885 5.359 4.470 0.008 0.000 0.302 190 S C -0.739 173.712 174.600 -0.249 0.000 1.093 190 S CA -0.894 57.407 58.200 0.169 0.000 1.017 190 S CB 1.585 64.958 63.200 0.287 0.000 1.077 190 S HN 1.475 nan 8.310 nan 0.000 0.517 191 V N 0.938 120.490 119.914 -0.604 0.000 2.888 191 V HA 0.686 4.811 4.120 0.008 0.000 0.309 191 V C -1.162 174.682 176.094 -0.416 0.000 1.114 191 V CA -0.253 61.612 62.300 -0.724 0.000 0.940 191 V CB 2.414 33.377 31.823 -1.435 0.000 1.021 191 V HN 1.120 nan 8.190 nan 0.000 0.426 192 T N 5.785 120.185 114.554 -0.257 0.000 2.770 192 T HA 0.660 5.015 4.350 0.008 0.000 0.283 192 T C -0.483 174.138 174.700 -0.132 0.000 0.988 192 T CA -0.313 61.694 62.100 -0.156 0.000 0.957 192 T CB 1.201 70.027 68.868 -0.070 0.000 0.930 192 T HN 1.013 nan 8.240 nan 0.000 0.443 193 V N 1.964 121.822 119.914 -0.094 0.000 2.960 193 V HA 0.769 4.894 4.120 0.008 0.000 0.315 193 V C -3.000 173.110 176.094 0.026 0.000 1.087 193 V CA -3.351 58.934 62.300 -0.026 0.000 0.982 193 V CB 1.589 33.423 31.823 0.018 0.000 1.039 193 V HN 0.458 nan 8.190 nan 0.000 0.437 194 P HA 0.171 nan 4.420 nan 0.000 0.270 194 P C -0.228 177.135 177.300 0.105 0.000 1.227 194 P CA 0.129 63.265 63.100 0.059 0.000 0.788 194 P CB 0.349 32.075 31.700 0.043 0.000 0.926 195 S N 0.879 116.633 115.700 0.090 0.000 3.919 195 S HA 0.410 4.885 4.470 0.008 0.000 0.245 195 S C -0.116 174.526 174.600 0.069 0.000 1.344 195 S CA -0.068 58.198 58.200 0.110 0.000 0.896 195 S CB -1.310 61.939 63.200 0.082 0.000 1.557 195 S HN 0.571 nan 8.310 nan 0.000 0.468 199 W N 3.662 124.969 121.300 0.012 0.000 3.186 199 W HA 0.289 4.955 4.660 0.010 0.000 0.281 199 W C -1.983 174.552 176.519 0.026 0.000 1.188 199 W CA -0.453 56.904 57.345 0.020 0.000 1.927 199 W CB -0.819 28.649 29.460 0.012 0.000 1.328 199 W HN -0.131 nan 8.180 nan 0.000 0.514 203 Q N 2.496 122.277 119.800 -0.032 0.000 2.339 203 Q HA 0.160 4.505 4.340 0.008 0.000 0.205 203 Q C 0.128 176.181 176.000 0.087 0.000 0.925 203 Q CA 1.510 57.338 55.803 0.043 0.000 0.898 203 Q CB 0.249 29.038 28.738 0.085 0.000 1.013 203 Q HN 0.723 nan 8.270 nan 0.000 0.504 204 T N -2.992 111.633 114.554 0.118 0.000 0.709 204 T HA -0.121 4.234 4.350 0.008 0.000 0.756 204 T C -0.295 174.563 174.700 0.263 0.000 0.989 204 T CA 0.070 62.284 62.100 0.190 0.000 3.990 204 T CB -1.844 67.090 68.868 0.109 0.000 2.255 204 T HN 0.014 nan 8.240 nan 0.000 0.391 205 V N 3.831 123.982 119.914 0.395 0.000 3.109 205 V HA 0.960 5.085 4.120 0.008 0.000 0.317 205 V C 1.055 177.322 176.094 0.289 0.000 1.074 205 V CA -0.150 62.355 62.300 0.342 0.000 1.033 205 V CB 2.173 34.210 31.823 0.356 0.000 1.111 205 V HN 1.314 nan 8.190 nan 0.000 0.458 209 S N 1.516 117.020 115.700 -0.326 0.000 2.596 209 S HA 0.705 5.180 4.470 0.008 0.000 0.318 209 S C -0.519 173.967 174.600 -0.191 0.000 1.097 209 S CA -0.542 57.543 58.200 -0.192 0.000 1.080 209 S CB 1.448 64.571 63.200 -0.127 0.000 0.991 209 S HN 0.932 nan 8.310 nan 0.000 0.471 210 V N 2.690 122.507 119.914 -0.162 0.000 2.384 210 V HA 0.785 4.910 4.120 0.008 0.000 0.287 210 V C -0.028 176.005 176.094 -0.102 0.000 1.020 210 V CA -0.608 61.604 62.300 -0.146 0.000 0.850 210 V CB 1.307 33.039 31.823 -0.153 0.000 0.987 210 V HN 0.961 nan 8.190 nan 0.000 0.436 211 A N 3.737 126.500 122.820 -0.095 0.000 2.310 211 A HA 0.565 4.890 4.320 0.008 0.000 0.304 211 A C -0.549 176.993 177.584 -0.070 0.000 1.231 211 A CA -0.474 51.519 52.037 -0.073 0.000 0.799 211 A CB 0.404 19.359 19.000 -0.076 0.000 1.162 211 A HN 0.959 nan 8.150 nan 0.000 0.486 212 H N 5.209 124.188 119.070 -0.152 0.000 2.673 212 H HA 0.274 4.834 4.556 0.008 0.000 0.293 212 H C -2.221 173.034 175.328 -0.120 0.000 1.065 212 H CA -1.924 54.013 56.048 -0.185 0.000 1.236 212 H CB 1.496 31.142 29.762 -0.194 0.000 1.389 212 H HN 0.359 nan 8.280 nan 0.000 0.481 213 P HA -0.218 nan 4.420 nan 0.000 0.213 213 P C 1.407 178.474 177.300 -0.389 0.000 1.176 213 P CA 2.359 65.262 63.100 -0.329 0.000 0.919 213 P CB 0.096 31.647 31.700 -0.247 0.000 0.791 214 A N -0.369 122.124 122.820 -0.545 0.000 1.986 214 A HA -0.229 4.096 4.320 0.008 0.000 0.220 214 A C 2.245 179.728 177.584 -0.169 0.000 1.171 214 A CA 2.627 54.479 52.037 -0.308 0.000 0.640 214 A CB -1.594 17.256 19.000 -0.250 0.000 0.811 214 A HN 0.397 nan 8.150 nan 0.000 0.451 215 S N -2.401 113.194 115.700 -0.175 0.000 2.503 215 S HA 0.209 4.684 4.470 0.008 0.000 0.217 215 S C 0.656 175.251 174.600 -0.008 0.000 0.999 215 S CA 0.745 58.959 58.200 0.023 0.000 0.914 215 S CB -0.253 63.078 63.200 0.218 0.000 0.782 215 S HN 0.971 nan 8.310 nan 0.000 0.520 216 S N 1.104 116.763 115.700 -0.068 0.000 3.886 216 S HA -0.107 4.368 4.470 0.008 0.000 0.398 216 S C -0.193 174.397 174.600 -0.017 0.000 0.931 216 S CA 0.585 58.754 58.200 -0.052 0.000 1.217 216 S CB -2.360 60.818 63.200 -0.037 0.000 0.874 216 S HN 0.721 nan 8.310 nan 0.000 0.521 217 T N 2.196 116.748 114.554 -0.003 0.000 2.824 217 T HA 0.638 4.993 4.350 0.008 0.000 0.280 217 T C 0.256 174.948 174.700 -0.013 0.000 0.995 217 T CA -0.412 61.697 62.100 0.017 0.000 1.009 217 T CB 1.734 70.645 68.868 0.071 0.000 0.955 217 T HN 0.280 nan 8.240 nan 0.000 0.452 218 T N 2.311 116.851 114.554 -0.024 0.000 3.305 218 T HA 0.294 4.649 4.350 0.008 0.000 0.309 218 T C -0.964 173.713 174.700 -0.038 0.000 0.889 218 T CA -0.451 61.626 62.100 -0.039 0.000 1.386 218 T CB 0.666 69.511 68.868 -0.038 0.000 0.929 218 T HN 0.496 nan 8.240 nan 0.000 0.538 219 V N 2.226 122.110 119.914 -0.049 0.000 2.513 219 V HA 0.759 4.884 4.120 0.008 0.000 0.299 219 V C -1.433 174.618 176.094 -0.071 0.000 1.035 219 V CA -0.549 61.721 62.300 -0.051 0.000 0.889 219 V CB 1.726 33.517 31.823 -0.053 0.000 0.988 219 V HN 0.601 nan 8.190 nan 0.000 0.440 220 D N 5.611 125.976 120.400 -0.058 0.000 2.391 220 D HA 0.511 5.156 4.640 0.008 0.000 0.245 220 D C -0.708 175.564 176.300 -0.048 0.000 1.069 220 D CA -0.361 53.599 54.000 -0.066 0.000 0.831 220 D CB 1.716 42.491 40.800 -0.043 0.000 1.204 220 D HN 0.405 nan 8.370 nan 0.000 0.503 221 K N 1.516 121.877 120.400 -0.065 0.000 2.274 221 K HA 0.299 4.624 4.320 0.008 0.000 0.262 221 K C -0.075 176.528 176.600 0.005 0.000 0.961 221 K CA -0.644 55.627 56.287 -0.026 0.000 0.833 221 K CB 2.607 35.084 32.500 -0.038 0.000 1.102 221 K HN 0.287 nan 8.250 nan 0.000 0.436 222 K N 3.582 124.012 120.400 0.050 0.000 2.205 222 K HA 0.265 4.590 4.320 0.008 0.000 0.279 222 K C -0.371 176.318 176.600 0.148 0.000 1.027 222 K CA -0.460 55.888 56.287 0.102 0.000 0.932 222 K CB 0.617 33.174 32.500 0.095 0.000 1.032 222 K HN 0.308 nan 8.250 nan 0.000 0.466 223 L N 0.000 121.356 121.223 0.221 0.000 2.949 223 L HA 0.000 4.345 4.340 0.008 0.000 0.249 223 L CA 0.000 55.003 54.840 0.272 0.000 0.813 223 L CB 0.000 42.143 42.059 0.140 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502