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 2d2m_1_D DATA FIRST_RESID 1 DATA SEQUENCE ECcSRGDAEV VISEWDQVFN AAMAGSSESA VGVAIFDAFF ASSGVSPSMF DATA SEQUENCE PGGGDSNNPE FLAQVSRVVS GADIAINSLT NRATCDSLLS HLNAQHRAIS DATA SEQUENCE GVTGAAVTHL SQAISSVVAQ VLPSAHIDAW EYcMAYIAAG IGAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.458 176.600 -0.237 0.000 1.382 1 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 1 E CB 0.000 29.609 29.700 -0.152 0.000 0.812 2 C N 3.493 122.643 119.300 -0.250 0.000 2.698 2 C HA 0.297 4.757 4.460 -0.000 0.000 0.394 2 C C 0.971 175.822 174.990 -0.231 0.000 1.358 2 C CA 0.233 59.080 59.018 -0.285 0.000 1.428 2 C CB -1.904 25.714 27.740 -0.203 0.000 2.259 2 C HN 0.620 nan 8.230 nan 0.000 0.614 3 c N 4.606 123.096 118.600 -0.184 0.000 3.234 3 c HA -0.075 4.495 4.570 -0.000 0.000 0.291 3 c C 0.920 174.918 174.090 -0.153 0.000 1.089 3 c CA 0.742 57.014 56.329 -0.095 0.000 2.493 3 c CB -2.578 39.888 42.510 -0.072 0.000 1.512 3 c HN 1.171 nan 8.230 nan 0.000 0.495 4 S N 3.200 118.826 115.700 -0.122 0.000 2.707 4 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 4 S C 1.019 175.558 174.600 -0.102 0.000 1.179 4 S CA 0.334 58.462 58.200 -0.120 0.000 0.992 4 S CB 1.133 64.274 63.200 -0.099 0.000 1.030 4 S HN 1.126 nan 8.310 nan 0.000 0.554 5 R N 0.853 121.298 120.500 -0.091 0.000 2.189 5 R HA -0.146 4.194 4.340 -0.000 0.000 0.252 5 R C 2.174 178.430 176.300 -0.075 0.000 1.134 5 R CA 2.646 58.700 56.100 -0.076 0.000 0.954 5 R CB -1.511 28.753 30.300 -0.060 0.000 0.890 5 R HN 0.865 nan 8.270 nan 0.000 0.443 6 G N -0.263 108.494 108.800 -0.071 0.000 2.414 6 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 6 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 6 G C 1.020 175.855 174.900 -0.108 0.000 1.188 6 G CA 0.886 45.942 45.100 -0.074 0.000 0.783 6 G HN 0.389 nan 8.290 nan 0.000 0.537 7 D N 1.351 121.682 120.400 -0.114 0.000 2.137 7 D HA -0.197 4.443 4.640 -0.000 0.000 0.189 7 D C 2.893 179.083 176.300 -0.185 0.000 0.998 7 D CA 1.657 55.564 54.000 -0.154 0.000 0.839 7 D CB -0.716 40.044 40.800 -0.067 0.000 0.962 7 D HN 0.274 nan 8.370 nan 0.000 0.446 8 A N 1.311 124.040 122.820 -0.152 0.000 1.884 8 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 8 A C 2.119 179.609 177.584 -0.156 0.000 1.197 8 A CA 2.341 54.280 52.037 -0.164 0.000 0.637 8 A CB -0.923 18.007 19.000 -0.116 0.000 0.827 8 A HN 0.317 nan 8.150 nan 0.000 0.450 9 E N -0.863 119.271 120.200 -0.110 0.000 2.086 9 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 9 E C 1.998 178.553 176.600 -0.075 0.000 1.012 9 E CA 1.506 57.861 56.400 -0.075 0.000 0.812 9 E CB -0.348 29.320 29.700 -0.054 0.000 0.743 9 E HN 0.406 nan 8.360 nan 0.000 0.453 10 V N 0.537 120.386 119.914 -0.107 0.000 2.358 10 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 10 V C 2.285 178.308 176.094 -0.118 0.000 1.047 10 V CA 1.217 63.467 62.300 -0.084 0.000 1.035 10 V CB -0.186 31.562 31.823 -0.126 0.000 0.658 10 V HN 0.132 nan 8.190 nan 0.000 0.452 11 V N 0.180 119.900 119.914 -0.323 0.000 2.220 11 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 11 V C 2.188 178.104 176.094 -0.296 0.000 1.049 11 V CA 2.614 64.505 62.300 -0.681 0.000 1.003 11 V CB -0.569 30.721 31.823 -0.888 0.000 0.634 11 V HN 0.454 nan 8.190 nan 0.000 0.444 12 I N -0.001 120.461 120.570 -0.180 0.000 2.315 12 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 12 I C 2.648 178.846 176.117 0.135 0.000 1.125 12 I CA 1.772 63.074 61.300 0.002 0.000 1.392 12 I CB -0.461 37.526 38.000 -0.022 0.000 1.065 12 I HN 0.357 nan 8.210 nan 0.000 0.424 13 S N 0.696 116.448 115.700 0.086 0.000 2.329 13 S HA -0.181 4.288 4.470 -0.000 0.000 0.215 13 S C 1.911 176.633 174.600 0.202 0.000 1.031 13 S CA 1.377 59.650 58.200 0.121 0.000 0.985 13 S CB -0.158 63.087 63.200 0.076 0.000 0.917 13 S HN 0.418 nan 8.310 nan 0.000 0.441 14 E N 0.155 120.509 120.200 0.258 0.000 2.160 14 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 14 E C 1.769 178.668 176.600 0.500 0.000 0.991 14 E CA 1.160 57.786 56.400 0.377 0.000 0.810 14 E CB -0.230 29.811 29.700 0.568 0.000 0.742 14 E HN 0.743 nan 8.360 nan 0.000 0.466 15 W N 1.765 123.320 121.300 0.425 0.000 2.407 15 W HA -0.148 4.512 4.660 -0.000 0.000 0.305 15 W C 0.619 177.350 176.519 0.353 0.000 1.196 15 W CA 1.095 58.731 57.345 0.485 0.000 1.311 15 W CB -0.031 29.688 29.460 0.432 0.000 1.135 15 W HN -0.015 nan 8.180 nan 0.000 0.514 16 D N 0.294 120.933 120.400 0.400 0.000 2.392 16 D HA -0.141 4.499 4.640 -0.000 0.000 0.228 16 D C 1.880 178.248 176.300 0.113 0.000 1.003 16 D CA 0.976 55.117 54.000 0.235 0.000 0.917 16 D CB -0.237 40.698 40.800 0.225 0.000 0.890 16 D HN 0.408 nan 8.370 nan 0.000 0.532 17 Q N -0.285 119.571 119.800 0.094 0.000 2.259 17 Q HA 0.000 4.340 4.340 -0.000 0.000 0.201 17 Q C 1.843 177.779 176.000 -0.106 0.000 0.938 17 Q CA 0.351 56.169 55.803 0.024 0.000 0.872 17 Q CB 0.462 29.243 28.738 0.071 0.000 0.971 17 Q HN 0.046 nan 8.270 nan 0.000 0.494 18 V N 0.367 120.138 119.914 -0.238 0.000 2.667 18 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 18 V C 0.269 175.897 176.094 -0.777 0.000 1.065 18 V CA 1.208 63.172 62.300 -0.559 0.000 1.083 18 V CB -0.157 31.169 31.823 -0.828 0.000 0.692 18 V HN 0.216 nan 8.190 nan 0.000 0.468 19 F N 1.810 121.581 119.950 -0.299 0.000 2.438 19 F HA 0.371 4.898 4.527 -0.000 0.000 0.315 19 F C 0.835 176.561 175.800 -0.123 0.000 1.258 19 F CA -1.347 56.505 58.000 -0.246 0.000 1.180 19 F CB -0.250 38.536 39.000 -0.357 0.000 1.412 19 F HN 0.200 nan 8.300 nan 0.000 0.544 20 N N 0.846 119.555 118.700 0.015 0.000 2.460 20 N HA 0.371 5.111 4.740 -0.000 0.000 0.296 20 N C 0.194 175.724 175.510 0.033 0.000 1.319 20 N CA -0.523 52.542 53.050 0.025 0.000 0.945 20 N CB 0.365 38.849 38.487 -0.005 0.000 1.096 20 N HN 0.165 nan 8.380 nan 0.000 0.538 21 A N -1.505 121.328 122.820 0.022 0.000 3.126 21 A HA 0.629 4.949 4.320 -0.000 0.000 0.268 21 A C 0.532 178.122 177.584 0.010 0.000 1.605 21 A CA 0.227 52.276 52.037 0.020 0.000 1.305 21 A CB -1.412 17.599 19.000 0.018 0.000 1.160 21 A HN 1.007 nan 8.150 nan 0.000 0.609 22 A N 0.241 123.066 122.820 0.009 0.000 1.902 22 A HA 0.124 4.444 4.320 -0.000 0.000 0.171 22 A C 1.318 178.901 177.584 -0.001 0.000 2.094 22 A CA 0.613 52.650 52.037 0.000 0.000 1.626 22 A CB -0.503 18.491 19.000 -0.010 0.000 1.568 22 A HN 0.368 nan 8.150 nan 0.000 0.280 23 M N 0.765 120.362 119.600 -0.005 0.000 2.398 23 M HA 0.418 4.898 4.480 -0.000 0.000 0.261 23 M C 1.437 177.774 176.300 0.061 0.000 1.125 23 M CA 1.105 56.400 55.300 -0.008 0.000 1.183 23 M CB -1.729 30.820 32.600 -0.085 0.000 1.322 23 M HN 0.601 nan 8.290 nan 0.000 0.467 24 A N 0.614 123.509 122.820 0.126 0.000 2.561 24 A HA 0.382 4.702 4.320 -0.000 0.000 0.234 24 A C 1.292 178.925 177.584 0.081 0.000 1.055 24 A CA 0.965 53.117 52.037 0.193 0.000 0.756 24 A CB -0.791 18.311 19.000 0.169 0.000 0.986 24 A HN 0.995 nan 8.150 nan 0.000 0.505 25 G N 1.190 110.023 108.800 0.055 0.000 2.171 25 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.238 25 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.238 25 G C 0.457 175.373 174.900 0.027 0.000 1.039 25 G CA 0.621 45.736 45.100 0.024 0.000 0.759 25 G HN 1.449 nan 8.290 nan 0.000 0.501 26 S N -1.634 114.089 115.700 0.039 0.000 4.074 26 S HA 0.296 4.766 4.470 -0.000 0.000 0.220 26 S C 0.935 175.554 174.600 0.032 0.000 1.164 26 S CA 0.723 58.940 58.200 0.028 0.000 1.020 26 S CB 0.600 63.813 63.200 0.022 0.000 1.299 26 S HN 0.655 nan 8.310 nan 0.000 0.509 27 S N 1.871 117.600 115.700 0.049 0.000 2.474 27 S HA 0.345 4.815 4.470 -0.000 0.000 0.224 27 S C -0.032 174.622 174.600 0.090 0.000 1.209 27 S CA -0.267 57.961 58.200 0.047 0.000 1.212 27 S CB 0.792 64.004 63.200 0.020 0.000 1.137 27 S HN 0.214 nan 8.310 nan 0.000 0.446 28 E N 1.594 121.868 120.200 0.123 0.000 2.338 28 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 28 E C 2.032 178.699 176.600 0.113 0.000 1.007 28 E CA 1.056 57.571 56.400 0.192 0.000 0.849 28 E CB -0.034 29.704 29.700 0.064 0.000 0.774 28 E HN 0.633 nan 8.360 nan 0.000 0.506 29 S N 0.233 115.968 115.700 0.058 0.000 2.345 29 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 29 S C 2.307 176.932 174.600 0.041 0.000 1.031 29 S CA 0.794 59.010 58.200 0.026 0.000 0.984 29 S CB -0.625 62.579 63.200 0.006 0.000 0.874 29 S HN 0.268 nan 8.310 nan 0.000 0.451 30 A N 1.700 124.543 122.820 0.038 0.000 1.917 30 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 30 A C 2.436 180.040 177.584 0.033 0.000 1.182 30 A CA 2.063 54.118 52.037 0.031 0.000 0.633 30 A CB -1.278 17.729 19.000 0.011 0.000 0.819 30 A HN 0.475 nan 8.150 nan 0.000 0.448 31 V N -0.295 119.640 119.914 0.036 0.000 2.323 31 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 31 V C 2.835 178.976 176.094 0.079 0.000 1.041 31 V CA 1.765 64.081 62.300 0.028 0.000 1.025 31 V CB -1.623 30.214 31.823 0.024 0.000 0.656 31 V HN 0.600 nan 8.190 nan 0.000 0.451 32 G N 1.011 109.879 108.800 0.113 0.000 2.459 32 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 32 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 32 G C 1.787 176.809 174.900 0.204 0.000 1.183 32 G CA 1.848 47.034 45.100 0.143 0.000 0.776 32 G HN 0.564 nan 8.290 nan 0.000 0.552 33 V N -0.479 119.528 119.914 0.154 0.000 2.343 33 V HA 0.012 4.132 4.120 -0.000 0.000 0.247 33 V C 3.023 179.239 176.094 0.204 0.000 1.051 33 V CA 2.010 64.446 62.300 0.226 0.000 1.036 33 V CB -1.356 30.575 31.823 0.179 0.000 0.654 33 V HN 0.454 nan 8.190 nan 0.000 0.451 34 A N 0.919 123.809 122.820 0.117 0.000 1.927 34 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 34 A C 2.251 179.865 177.584 0.049 0.000 1.185 34 A CA 2.437 54.517 52.037 0.071 0.000 0.639 34 A CB -0.683 18.333 19.000 0.028 0.000 0.820 34 A HN 0.537 nan 8.150 nan 0.000 0.451 35 I N -1.592 118.997 120.570 0.032 0.000 2.113 35 I HA -0.219 3.951 4.170 -0.000 0.000 0.238 35 I C 2.404 178.435 176.117 -0.144 0.000 1.070 35 I CA 1.511 62.770 61.300 -0.070 0.000 1.332 35 I CB -1.676 36.240 38.000 -0.139 0.000 1.044 35 I HN 0.345 nan 8.210 nan 0.000 0.402 36 F N 1.643 121.512 119.950 -0.135 0.000 2.065 36 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 36 F C 2.336 177.868 175.800 -0.447 0.000 1.112 36 F CA 2.085 59.855 58.000 -0.384 0.000 1.212 36 F CB -0.776 38.029 39.000 -0.325 0.000 0.975 36 F HN 0.169 nan 8.300 nan 0.000 0.476 37 D N 0.053 120.500 120.400 0.079 0.000 2.133 37 D HA -0.242 4.398 4.640 -0.000 0.000 0.192 37 D C 2.220 178.578 176.300 0.096 0.000 1.001 37 D CA 1.640 55.743 54.000 0.172 0.000 0.844 37 D CB -0.558 40.345 40.800 0.172 0.000 0.944 37 D HN 0.274 nan 8.370 nan 0.000 0.447 38 A N -0.277 122.571 122.820 0.047 0.000 1.969 38 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 38 A C 1.940 179.556 177.584 0.054 0.000 1.169 38 A CA 0.839 52.902 52.037 0.044 0.000 0.635 38 A CB -0.783 18.233 19.000 0.027 0.000 0.810 38 A HN 0.279 nan 8.150 nan 0.000 0.445 39 F N 0.106 119.949 119.950 -0.179 0.000 2.022 39 F HA -0.115 4.412 4.527 -0.000 0.000 0.293 39 F C 1.989 177.755 175.800 -0.056 0.000 1.142 39 F CA 1.460 59.342 58.000 -0.196 0.000 1.177 39 F CB -0.971 37.754 39.000 -0.458 0.000 0.982 39 F HN 0.249 nan 8.300 nan 0.000 0.473 40 F N 0.813 120.642 119.950 -0.203 0.000 2.085 40 F HA -0.344 4.183 4.527 -0.000 0.000 0.299 40 F C 2.673 178.312 175.800 -0.268 0.000 1.096 40 F CA 1.033 58.846 58.000 -0.312 0.000 1.227 40 F CB -1.251 37.715 39.000 -0.056 0.000 0.983 40 F HN 0.201 nan 8.300 nan 0.000 0.482 41 A N 0.453 123.304 122.820 0.053 0.000 1.851 41 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 41 A C 2.311 179.853 177.584 -0.069 0.000 1.195 41 A CA 2.710 54.750 52.037 0.005 0.000 0.622 41 A CB -1.261 17.760 19.000 0.034 0.000 0.831 41 A HN 0.459 nan 8.150 nan 0.000 0.444 42 S N 0.212 115.861 115.700 -0.086 0.000 2.335 42 S HA -0.175 4.295 4.470 -0.000 0.000 0.217 42 S C 2.233 176.529 174.600 -0.507 0.000 1.032 42 S CA 1.861 60.009 58.200 -0.087 0.000 0.985 42 S CB -1.208 62.100 63.200 0.181 0.000 0.896 42 S HN 1.085 nan 8.310 nan 0.000 0.445 43 S N 1.482 116.657 115.700 -0.875 0.000 2.400 43 S HA 0.138 4.608 4.470 -0.000 0.000 0.232 43 S C 2.036 176.295 174.600 -0.567 0.000 1.025 43 S CA 1.527 59.042 58.200 -1.142 0.000 0.993 43 S CB -1.494 61.069 63.200 -1.062 0.000 0.808 43 S HN 1.734 nan 8.310 nan 0.000 0.478 44 G N 0.301 108.867 108.800 -0.388 0.000 2.284 44 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 44 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 44 G C 0.298 175.110 174.900 -0.147 0.000 0.997 44 G CA 0.198 45.180 45.100 -0.198 0.000 0.621 44 G HN 0.914 nan 8.290 nan 0.000 0.534 45 V N 1.986 121.786 119.914 -0.189 0.000 3.098 45 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 45 V C 1.448 177.567 176.094 0.043 0.000 1.200 45 V CA 0.921 63.217 62.300 -0.006 0.000 1.321 45 V CB 1.045 32.947 31.823 0.132 0.000 0.947 45 V HN 1.285 nan 8.190 nan 0.000 0.513 46 S N 5.530 121.273 115.700 0.072 0.000 2.448 46 S HA 0.257 4.727 4.470 -0.000 0.000 0.279 46 S C -1.086 173.505 174.600 -0.016 0.000 1.195 46 S CA -1.000 57.184 58.200 -0.028 0.000 1.051 46 S CB 1.146 64.338 63.200 -0.013 0.000 0.948 46 S HN 0.714 nan 8.310 nan 0.000 0.493 47 P HA -0.100 nan 4.420 nan 0.000 0.221 47 P C 0.907 178.123 177.300 -0.139 0.000 1.145 47 P CA 0.764 63.432 63.100 -0.720 0.000 0.795 47 P CB -0.012 30.815 31.700 -1.454 0.000 0.775 48 S N -1.232 114.398 115.700 -0.117 0.000 3.048 48 S HA 0.142 4.612 4.470 -0.000 0.000 0.254 48 S C 1.162 175.787 174.600 0.041 0.000 1.084 48 S CA -0.292 57.881 58.200 -0.046 0.000 1.195 48 S CB -1.363 61.796 63.200 -0.069 0.000 0.870 48 S HN 0.098 nan 8.310 nan 0.000 0.483 49 M N -0.212 119.490 119.600 0.171 0.000 2.251 49 M HA 0.384 4.864 4.480 -0.000 0.000 0.308 49 M C -1.162 175.124 176.300 -0.023 0.000 0.967 49 M CA 0.089 55.424 55.300 0.060 0.000 1.103 49 M CB 0.485 33.088 32.600 0.006 0.000 1.815 49 M HN 0.272 nan 8.290 nan 0.000 0.623 50 F N 1.378 121.388 119.950 0.100 0.000 2.457 50 F HA 0.577 5.104 4.527 -0.000 0.000 0.330 50 F C -2.125 173.734 175.800 0.097 0.000 1.069 50 F CA -2.640 55.448 58.000 0.147 0.000 1.009 50 F CB -0.660 38.498 39.000 0.263 0.000 1.276 50 F HN -0.141 nan 8.300 nan 0.000 0.492 51 P HA 0.112 nan 4.420 nan 0.000 0.258 51 P C 0.527 177.955 177.300 0.212 0.000 1.172 51 P CA 1.380 64.606 63.100 0.210 0.000 0.762 51 P CB 0.072 31.888 31.700 0.193 0.000 0.764 52 G N 3.405 112.273 108.800 0.113 0.000 2.155 52 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 52 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 52 G C 0.779 175.659 174.900 -0.034 0.000 0.983 52 G CA 0.288 45.427 45.100 0.064 0.000 0.676 52 G HN 0.993 nan 8.290 nan 0.000 0.528 53 G N -0.945 107.838 108.800 -0.029 0.000 2.396 53 G HA2 0.299 4.259 3.960 -0.000 0.000 0.288 53 G HA3 0.299 4.259 3.960 -0.000 0.000 0.288 53 G C 2.019 176.695 174.900 -0.373 0.000 0.926 53 G CA 1.039 46.067 45.100 -0.119 0.000 1.211 53 G HN 2.720 nan 8.290 nan 0.000 0.496 54 G N 0.595 108.892 108.800 -0.839 0.000 2.588 54 G HA2 0.051 4.011 3.960 -0.000 0.000 0.273 54 G HA3 0.051 4.011 3.960 -0.000 0.000 0.273 54 G C 0.242 174.641 174.900 -0.835 0.000 1.211 54 G CA 1.288 45.576 45.100 -1.355 0.000 0.958 54 G HN 2.328 nan 8.290 nan 0.000 0.543 55 D N -0.112 120.085 120.400 -0.338 0.000 3.205 55 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 55 D C 1.654 178.009 176.300 0.092 0.000 1.171 55 D CA 1.945 55.893 54.000 -0.087 0.000 0.929 55 D CB -1.074 39.694 40.800 -0.053 0.000 0.900 55 D HN 1.659 nan 8.370 nan 0.000 0.404 56 S N 2.394 118.187 115.700 0.156 0.000 2.428 56 S HA -0.333 4.137 4.470 -0.000 0.000 0.240 56 S C 1.167 175.883 174.600 0.194 0.000 1.036 56 S CA 1.581 59.948 58.200 0.279 0.000 1.009 56 S CB -0.385 62.928 63.200 0.187 0.000 0.803 56 S HN 0.703 nan 8.310 nan 0.000 0.486 57 N N 1.098 119.873 118.700 0.125 0.000 2.320 57 N HA 0.158 4.898 4.740 -0.000 0.000 0.237 57 N C -0.532 175.028 175.510 0.084 0.000 1.129 57 N CA -0.479 52.623 53.050 0.086 0.000 0.854 57 N CB -0.268 38.252 38.487 0.055 0.000 1.083 57 N HN 0.332 nan 8.380 nan 0.000 0.504 58 N N 1.160 119.937 118.700 0.127 0.000 2.437 58 N HA 0.253 4.993 4.740 -0.000 0.000 0.259 58 N C -1.822 173.752 175.510 0.107 0.000 0.983 58 N CA -1.816 51.300 53.050 0.111 0.000 0.937 58 N CB 1.719 40.283 38.487 0.129 0.000 1.122 58 N HN -0.089 nan 8.380 nan 0.000 0.499 59 P HA -0.160 nan 4.420 nan 0.000 0.218 59 P C 0.585 177.914 177.300 0.048 0.000 1.154 59 P CA 1.453 64.579 63.100 0.044 0.000 0.872 59 P CB 0.540 32.260 31.700 0.034 0.000 0.790 60 E N -1.717 118.526 120.200 0.073 0.000 2.015 60 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 60 E C 1.712 178.380 176.600 0.112 0.000 0.991 60 E CA 0.926 57.376 56.400 0.083 0.000 0.802 60 E CB -1.237 28.518 29.700 0.092 0.000 0.759 60 E HN 0.155 nan 8.360 nan 0.000 0.447 61 F N 0.981 120.924 119.950 -0.012 0.000 2.161 61 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 61 F C 1.648 177.402 175.800 -0.077 0.000 1.089 61 F CA 1.194 59.162 58.000 -0.053 0.000 1.282 61 F CB -0.301 38.655 39.000 -0.074 0.000 1.010 61 F HN -0.021 nan 8.300 nan 0.000 0.485 62 L N -0.090 121.037 121.223 -0.160 0.000 1.961 62 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 62 L C 2.871 179.618 176.870 -0.204 0.000 1.072 62 L CA 1.447 56.139 54.840 -0.248 0.000 0.749 62 L CB -1.445 40.566 42.059 -0.080 0.000 0.889 62 L HN 0.186 nan 8.230 nan 0.000 0.432 63 A N -0.381 122.386 122.820 -0.089 0.000 1.940 63 A HA -0.359 3.961 4.320 -0.000 0.000 0.221 63 A C 2.164 179.711 177.584 -0.063 0.000 1.190 63 A CA 2.399 54.406 52.037 -0.051 0.000 0.647 63 A CB -0.702 18.292 19.000 -0.010 0.000 0.821 63 A HN 0.507 nan 8.150 nan 0.000 0.457 64 Q N 0.023 119.771 119.800 -0.087 0.000 2.020 64 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 64 Q C 1.905 177.834 176.000 -0.117 0.000 0.982 64 Q CA 2.455 58.227 55.803 -0.052 0.000 0.838 64 Q CB -0.849 27.903 28.738 0.023 0.000 0.899 64 Q HN 0.360 nan 8.270 nan 0.000 0.423 65 V N 0.370 120.039 119.914 -0.408 0.000 2.252 65 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 65 V C 2.437 178.520 176.094 -0.019 0.000 1.056 65 V CA 2.012 64.153 62.300 -0.265 0.000 1.022 65 V CB -1.328 30.187 31.823 -0.513 0.000 0.641 65 V HN 0.523 nan 8.190 nan 0.000 0.445 66 S N -0.220 115.440 115.700 -0.068 0.000 2.359 66 S HA -0.293 4.177 4.470 -0.000 0.000 0.223 66 S C 2.168 176.778 174.600 0.017 0.000 1.039 66 S CA 2.083 60.273 58.200 -0.017 0.000 1.042 66 S CB -0.344 62.837 63.200 -0.031 0.000 0.915 66 S HN 0.579 nan 8.310 nan 0.000 0.439 67 R N -0.035 120.478 120.500 0.023 0.000 2.159 67 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 67 R C 2.178 178.525 176.300 0.079 0.000 1.131 67 R CA 1.438 57.566 56.100 0.046 0.000 0.982 67 R CB -0.419 29.910 30.300 0.049 0.000 0.868 67 R HN 0.392 nan 8.270 nan 0.000 0.453 68 V N -0.148 119.837 119.914 0.118 0.000 2.302 68 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 68 V C 2.292 178.440 176.094 0.090 0.000 1.036 68 V CA 1.279 63.662 62.300 0.138 0.000 1.020 68 V CB -0.371 31.594 31.823 0.237 0.000 0.657 68 V HN 0.061 nan 8.190 nan 0.000 0.453 69 V N 0.093 120.073 119.914 0.110 0.000 2.392 69 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 69 V C 2.735 178.895 176.094 0.111 0.000 1.059 69 V CA 2.422 64.811 62.300 0.148 0.000 1.051 69 V CB -0.613 31.299 31.823 0.148 0.000 0.658 69 V HN 0.615 nan 8.190 nan 0.000 0.455 70 S N 0.211 115.943 115.700 0.053 0.000 2.343 70 S HA -0.147 4.323 4.470 -0.000 0.000 0.219 70 S C 2.160 176.768 174.600 0.014 0.000 1.033 70 S CA 1.861 60.075 58.200 0.024 0.000 1.014 70 S CB -0.800 62.406 63.200 0.011 0.000 0.915 70 S HN 0.624 nan 8.310 nan 0.000 0.435 71 G N 1.170 109.983 108.800 0.021 0.000 2.529 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 71 G C 1.731 176.601 174.900 -0.049 0.000 1.177 71 G CA 1.379 46.482 45.100 0.005 0.000 0.773 71 G HN 0.770 nan 8.290 nan 0.000 0.573 72 A N 0.686 123.469 122.820 -0.061 0.000 1.917 72 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 72 A C 2.154 179.554 177.584 -0.307 0.000 1.182 72 A CA 2.288 54.221 52.037 -0.174 0.000 0.633 72 A CB -0.637 18.276 19.000 -0.144 0.000 0.819 72 A HN 0.432 nan 8.150 nan 0.000 0.448 73 D N 0.029 120.328 120.400 -0.167 0.000 2.117 73 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 73 D C 1.899 178.124 176.300 -0.125 0.000 0.987 73 D CA 1.466 55.387 54.000 -0.132 0.000 0.829 73 D CB -0.175 40.731 40.800 0.177 0.000 0.961 73 D HN 0.523 nan 8.370 nan 0.000 0.460 74 I N 1.116 121.637 120.570 -0.081 0.000 2.179 74 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 74 I C 2.755 178.811 176.117 -0.100 0.000 1.088 74 I CA 1.207 62.466 61.300 -0.069 0.000 1.357 74 I CB -0.362 37.606 38.000 -0.053 0.000 1.051 74 I HN -0.018 nan 8.210 nan 0.000 0.409 75 A N 1.158 123.897 122.820 -0.133 0.000 1.873 75 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 75 A C 2.327 179.807 177.584 -0.173 0.000 1.186 75 A CA 1.356 53.306 52.037 -0.146 0.000 0.616 75 A CB -0.801 18.100 19.000 -0.166 0.000 0.823 75 A HN 0.332 nan 8.150 nan 0.000 0.442 76 I N 0.182 120.586 120.570 -0.276 0.000 2.091 76 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 76 I C 1.753 177.742 176.117 -0.212 0.000 1.061 76 I CA 1.415 62.513 61.300 -0.336 0.000 1.317 76 I CB -0.508 37.093 38.000 -0.666 0.000 1.031 76 I HN 0.325 nan 8.210 nan 0.000 0.401 77 N N 0.278 118.881 118.700 -0.162 0.000 2.651 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 77 N C 1.292 176.772 175.510 -0.050 0.000 1.149 77 N CA 0.870 53.883 53.050 -0.062 0.000 0.933 77 N CB 0.027 38.510 38.487 -0.007 0.000 0.974 77 N HN 0.197 nan 8.380 nan 0.000 0.448 78 S N -0.504 115.158 115.700 -0.063 0.000 2.819 78 S HA 0.294 4.764 4.470 -0.000 0.000 0.249 78 S C 1.466 176.057 174.600 -0.015 0.000 1.030 78 S CA -0.448 57.730 58.200 -0.035 0.000 1.052 78 S CB 0.164 63.343 63.200 -0.035 0.000 1.017 78 S HN 0.147 nan 8.310 nan 0.000 0.576 79 L N 1.529 122.735 121.223 -0.029 0.000 2.201 79 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 79 L C 2.774 179.631 176.870 -0.023 0.000 1.105 79 L CA 1.691 56.534 54.840 0.005 0.000 0.775 79 L CB -0.855 41.181 42.059 -0.039 0.000 0.913 79 L HN 0.492 nan 8.230 nan 0.000 0.440 80 T N -3.339 111.193 114.554 -0.037 0.000 2.821 80 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 80 T C 1.155 175.836 174.700 -0.033 0.000 1.046 80 T CA 0.604 62.679 62.100 -0.042 0.000 1.139 80 T CB -0.295 68.551 68.868 -0.036 0.000 0.871 80 T HN 0.156 nan 8.240 nan 0.000 0.454 81 N N 1.054 119.743 118.700 -0.019 0.000 2.527 81 N HA 0.254 4.994 4.740 -0.000 0.000 0.236 81 N C 0.821 176.333 175.510 0.005 0.000 0.999 81 N CA -0.329 52.714 53.050 -0.012 0.000 0.935 81 N CB 1.405 39.886 38.487 -0.010 0.000 1.132 81 N HN 0.084 nan 8.380 nan 0.000 0.511 82 R N 4.011 124.508 120.500 -0.005 0.000 2.088 82 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 82 R C 1.896 178.223 176.300 0.046 0.000 1.136 82 R CA 2.298 58.409 56.100 0.018 0.000 0.926 82 R CB -0.934 29.345 30.300 -0.034 0.000 0.837 82 R HN 0.652 nan 8.270 nan 0.000 0.429 83 A N -0.648 122.184 122.820 0.018 0.000 1.906 83 A HA -0.331 3.989 4.320 -0.000 0.000 0.222 83 A C 2.336 179.933 177.584 0.022 0.000 1.282 83 A CA 3.342 55.390 52.037 0.018 0.000 0.675 83 A CB -1.789 17.214 19.000 0.005 0.000 0.838 83 A HN 0.712 nan 8.150 nan 0.000 0.469 84 T N -4.028 110.534 114.554 0.014 0.000 2.995 84 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 84 T C 1.868 176.572 174.700 0.008 0.000 1.091 84 T CA 1.496 63.599 62.100 0.005 0.000 1.128 84 T CB -1.070 67.794 68.868 -0.006 0.000 0.891 84 T HN 0.537 nan 8.240 nan 0.000 0.492 85 C N 1.648 120.966 119.300 0.030 0.000 2.446 85 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 85 C C 2.462 177.458 174.990 0.010 0.000 1.275 85 C CA 1.072 60.108 59.018 0.030 0.000 1.727 85 C CB -1.315 26.496 27.740 0.118 0.000 2.010 85 C HN 0.568 nan 8.230 nan 0.000 0.486 86 D N 0.029 120.465 120.400 0.061 0.000 2.116 86 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 86 D C 2.341 178.645 176.300 0.008 0.000 0.998 86 D CA 1.807 55.831 54.000 0.039 0.000 0.836 86 D CB -0.564 40.279 40.800 0.071 0.000 0.951 86 D HN 0.556 nan 8.370 nan 0.000 0.449 87 S N 0.282 115.991 115.700 0.014 0.000 2.351 87 S HA -0.143 4.327 4.470 -0.000 0.000 0.220 87 S C 2.294 176.906 174.600 0.020 0.000 1.035 87 S CA 0.811 59.021 58.200 0.017 0.000 1.031 87 S CB -0.466 62.739 63.200 0.008 0.000 0.928 87 S HN 0.182 nan 8.310 nan 0.000 0.433 88 L N 0.945 122.163 121.223 -0.008 0.000 2.021 88 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 88 L C 2.498 179.374 176.870 0.009 0.000 1.074 88 L CA 1.518 56.348 54.840 -0.018 0.000 0.760 88 L CB -0.583 41.447 42.059 -0.049 0.000 0.889 88 L HN 0.390 nan 8.230 nan 0.000 0.433 89 L N -1.466 119.733 121.223 -0.041 0.000 2.027 89 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 89 L C 2.826 179.686 176.870 -0.017 0.000 1.074 89 L CA 1.330 56.126 54.840 -0.073 0.000 0.745 89 L CB -0.608 41.342 42.059 -0.183 0.000 0.898 89 L HN 0.233 nan 8.230 nan 0.000 0.433 90 S N -0.839 114.864 115.700 0.005 0.000 2.370 90 S HA -0.313 4.157 4.470 -0.000 0.000 0.226 90 S C 2.045 176.676 174.600 0.052 0.000 1.033 90 S CA 1.786 59.999 58.200 0.022 0.000 1.011 90 S CB -0.310 62.906 63.200 0.028 0.000 0.852 90 S HN 0.576 nan 8.310 nan 0.000 0.457 91 H N 0.678 119.745 119.070 -0.006 0.000 2.319 91 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 91 H C 1.970 177.316 175.328 0.030 0.000 1.092 91 H CA 2.157 58.209 56.048 0.007 0.000 1.302 91 H CB -0.350 29.413 29.762 0.000 0.000 1.373 91 H HN 0.363 nan 8.280 nan 0.000 0.497 92 L N 0.006 121.318 121.223 0.148 0.000 2.046 92 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 92 L C 2.565 179.530 176.870 0.159 0.000 1.077 92 L CA 1.630 56.563 54.840 0.154 0.000 0.747 92 L CB -0.669 41.446 42.059 0.093 0.000 0.896 92 L HN 0.509 nan 8.230 nan 0.000 0.432 93 N N 0.096 118.827 118.700 0.052 0.000 2.007 93 N HA -0.286 4.454 4.740 -0.000 0.000 0.197 93 N C 1.939 177.479 175.510 0.049 0.000 1.050 93 N CA 1.546 54.615 53.050 0.032 0.000 0.856 93 N CB -0.050 38.434 38.487 -0.004 0.000 1.050 93 N HN 0.315 nan 8.380 nan 0.000 0.423 94 A N 0.777 123.589 122.820 -0.014 0.000 1.903 94 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 94 A C 2.109 179.655 177.584 -0.064 0.000 1.191 94 A CA 1.878 53.882 52.037 -0.055 0.000 0.638 94 A CB -0.993 17.934 19.000 -0.120 0.000 0.823 94 A HN 0.593 nan 8.150 nan 0.000 0.451 95 Q N -1.744 118.000 119.800 -0.093 0.000 2.135 95 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 95 Q C 1.941 177.849 176.000 -0.154 0.000 0.981 95 Q CA 1.942 57.665 55.803 -0.133 0.000 0.856 95 Q CB -0.268 28.384 28.738 -0.144 0.000 0.902 95 Q HN 0.909 nan 8.270 nan 0.000 0.425 96 H N -0.526 118.517 119.070 -0.045 0.000 2.482 96 H HA 0.103 4.658 4.556 -0.000 0.000 0.286 96 H C 1.806 177.119 175.328 -0.024 0.000 1.017 96 H CA 0.554 56.586 56.048 -0.026 0.000 1.322 96 H CB 0.224 29.979 29.762 -0.012 0.000 1.426 96 H HN 0.079 nan 8.280 nan 0.000 0.546 97 R N 0.446 120.992 120.500 0.077 0.000 2.105 97 R HA -0.037 4.303 4.340 -0.000 0.000 0.239 97 R C 1.653 177.957 176.300 0.006 0.000 1.135 97 R CA 1.102 57.223 56.100 0.035 0.000 0.967 97 R CB -0.128 30.180 30.300 0.014 0.000 0.861 97 R HN 0.222 nan 8.270 nan 0.000 0.442 98 A N 0.820 123.627 122.820 -0.021 0.000 2.310 98 A HA 0.155 4.475 4.320 -0.000 0.000 0.230 98 A C 0.346 177.901 177.584 -0.047 0.000 1.294 98 A CA 0.247 52.262 52.037 -0.037 0.000 0.898 98 A CB -0.182 18.786 19.000 -0.053 0.000 0.917 98 A HN 0.147 nan 8.150 nan 0.000 0.491 99 I N 1.258 121.807 120.570 -0.036 0.000 2.542 99 I HA 0.091 4.261 4.170 -0.000 0.000 0.278 99 I C 0.128 176.234 176.117 -0.018 0.000 1.069 99 I CA -0.499 60.773 61.300 -0.048 0.000 1.100 99 I CB 1.721 39.667 38.000 -0.090 0.000 1.204 99 I HN 0.226 nan 8.210 nan 0.000 0.470 100 S N 3.711 119.401 115.700 -0.017 0.000 2.611 100 S HA 0.380 4.850 4.470 -0.000 0.000 0.317 100 S C 1.000 175.599 174.600 -0.002 0.000 1.208 100 S CA 0.424 58.622 58.200 -0.004 0.000 1.217 100 S CB 0.241 63.437 63.200 -0.007 0.000 1.085 100 S HN 1.101 nan 8.310 nan 0.000 0.529 101 G N 1.516 110.327 108.800 0.018 0.000 2.789 101 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 101 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 101 G C -0.396 174.546 174.900 0.069 0.000 0.980 101 G CA -0.264 44.855 45.100 0.031 0.000 0.848 101 G HN 0.948 nan 8.290 nan 0.000 0.591 102 V N 2.834 122.796 119.914 0.081 0.000 2.326 102 V HA 0.636 4.756 4.120 -0.000 0.000 0.281 102 V C 0.560 176.717 176.094 0.106 0.000 1.015 102 V CA 0.054 62.428 62.300 0.125 0.000 0.823 102 V CB 1.007 32.928 31.823 0.162 0.000 1.009 102 V HN 0.593 nan 8.190 nan 0.000 0.436 103 T N 1.237 115.863 114.554 0.121 0.000 2.829 103 T HA 0.470 4.819 4.350 -0.000 0.000 0.282 103 T C 1.498 176.258 174.700 0.101 0.000 0.990 103 T CA 0.151 62.311 62.100 0.100 0.000 1.028 103 T CB 1.788 70.718 68.868 0.103 0.000 0.951 103 T HN 0.643 nan 8.240 nan 0.000 0.460 104 G N 1.743 110.584 108.800 0.069 0.000 2.503 104 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.221 104 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.221 104 G C 1.671 176.617 174.900 0.075 0.000 1.131 104 G CA 0.734 45.866 45.100 0.052 0.000 0.756 104 G HN 1.146 nan 8.290 nan 0.000 0.572 105 A N 0.550 123.428 122.820 0.096 0.000 2.070 105 A HA 0.341 4.661 4.320 -0.000 0.000 0.220 105 A C 2.646 180.371 177.584 0.236 0.000 1.159 105 A CA 2.149 54.260 52.037 0.123 0.000 0.656 105 A CB -0.374 18.701 19.000 0.125 0.000 0.800 105 A HN 0.768 nan 8.150 nan 0.000 0.453 106 A N -0.853 122.122 122.820 0.258 0.000 1.956 106 A HA 0.230 4.550 4.320 -0.000 0.000 0.212 106 A C 2.082 179.879 177.584 0.355 0.000 1.188 106 A CA 1.020 53.292 52.037 0.392 0.000 0.675 106 A CB -0.630 18.581 19.000 0.353 0.000 0.845 106 A HN 0.318 nan 8.150 nan 0.000 0.455 107 V N 1.227 121.249 119.914 0.180 0.000 2.282 107 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 107 V C 3.041 179.174 176.094 0.066 0.000 1.057 107 V CA 2.669 65.007 62.300 0.063 0.000 1.032 107 V CB -1.784 30.022 31.823 -0.028 0.000 0.645 107 V HN 0.818 nan 8.190 nan 0.000 0.447 108 T N -2.612 111.983 114.554 0.068 0.000 2.833 108 T HA -0.271 4.079 4.350 -0.000 0.000 0.269 108 T C 1.847 176.584 174.700 0.060 0.000 1.054 108 T CA 1.645 63.762 62.100 0.028 0.000 1.135 108 T CB -0.582 68.276 68.868 -0.017 0.000 0.869 108 T HN 0.553 nan 8.240 nan 0.000 0.466 109 H N 0.613 119.768 119.070 0.142 0.000 2.321 109 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 109 H C 2.326 177.803 175.328 0.248 0.000 1.087 109 H CA 1.617 57.785 56.048 0.198 0.000 1.319 109 H CB -0.403 29.512 29.762 0.255 0.000 1.379 109 H HN 0.230 nan 8.280 nan 0.000 0.501 110 L N 1.309 122.748 121.223 0.360 0.000 2.093 110 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 110 L C 2.538 179.379 176.870 -0.049 0.000 1.085 110 L CA 1.965 56.788 54.840 -0.028 0.000 0.755 110 L CB -1.023 40.762 42.059 -0.456 0.000 0.904 110 L HN 0.282 nan 8.230 nan 0.000 0.435 111 S N -0.919 114.779 115.700 -0.005 0.000 2.368 111 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 111 S C 1.751 176.376 174.600 0.043 0.000 1.029 111 S CA 0.931 59.130 58.200 -0.001 0.000 0.988 111 S CB -0.491 62.708 63.200 -0.002 0.000 0.838 111 S HN 0.590 nan 8.310 nan 0.000 0.462 112 Q N 0.976 120.810 119.800 0.056 0.000 2.297 112 Q HA 0.174 4.514 4.340 -0.000 0.000 0.204 112 Q C 2.491 178.520 176.000 0.049 0.000 0.962 112 Q CA 0.984 56.820 55.803 0.055 0.000 0.879 112 Q CB -0.446 28.312 28.738 0.034 0.000 0.947 112 Q HN 0.783 nan 8.270 nan 0.000 0.462 113 A N 1.081 123.937 122.820 0.061 0.000 1.898 113 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 113 A C 2.014 179.593 177.584 -0.008 0.000 1.181 113 A CA 0.942 53.000 52.037 0.034 0.000 0.620 113 A CB -0.491 18.533 19.000 0.041 0.000 0.819 113 A HN 0.271 nan 8.150 nan 0.000 0.442 114 I N -0.193 120.377 120.570 0.001 0.000 2.127 114 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 114 I C 2.755 178.858 176.117 -0.023 0.000 1.075 114 I CA 1.548 62.875 61.300 0.046 0.000 1.334 114 I CB -0.559 37.509 38.000 0.113 0.000 1.040 114 I HN 0.235 nan 8.210 nan 0.000 0.405 115 S N 0.297 115.987 115.700 -0.017 0.000 2.359 115 S HA -0.276 4.194 4.470 -0.000 0.000 0.222 115 S C 2.197 176.642 174.600 -0.258 0.000 1.038 115 S CA 2.044 60.140 58.200 -0.173 0.000 1.051 115 S CB -0.532 62.697 63.200 0.049 0.000 0.944 115 S HN 0.498 nan 8.310 nan 0.000 0.433 116 S N 0.730 116.358 115.700 -0.120 0.000 2.365 116 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 116 S C 1.916 176.434 174.600 -0.135 0.000 1.039 116 S CA 1.666 59.801 58.200 -0.108 0.000 1.033 116 S CB -0.513 62.660 63.200 -0.045 0.000 0.887 116 S HN 0.309 nan 8.310 nan 0.000 0.447 117 V N 1.365 121.209 119.914 -0.116 0.000 2.407 117 V HA -0.103 4.016 4.120 -0.000 0.000 0.248 117 V C 2.487 178.467 176.094 -0.190 0.000 1.055 117 V CA 1.634 63.865 62.300 -0.116 0.000 1.049 117 V CB -0.751 31.030 31.823 -0.070 0.000 0.662 117 V HN 0.425 nan 8.190 nan 0.000 0.455 118 V N 0.474 120.221 119.914 -0.278 0.000 2.287 118 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 118 V C 2.740 178.615 176.094 -0.364 0.000 1.053 118 V CA 2.227 64.283 62.300 -0.407 0.000 1.027 118 V CB -1.110 30.221 31.823 -0.820 0.000 0.646 118 V HN 0.574 nan 8.190 nan 0.000 0.447 119 A N -1.136 121.471 122.820 -0.356 0.000 1.902 119 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 119 A C 2.162 179.648 177.584 -0.163 0.000 1.181 119 A CA 2.006 53.897 52.037 -0.242 0.000 0.623 119 A CB -0.490 18.389 19.000 -0.202 0.000 0.818 119 A HN 0.635 nan 8.150 nan 0.000 0.443 120 Q N -0.593 119.119 119.800 -0.147 0.000 2.061 120 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 120 Q C 2.176 178.106 176.000 -0.116 0.000 0.984 120 Q CA 1.908 57.645 55.803 -0.109 0.000 0.846 120 Q CB -0.340 28.344 28.738 -0.091 0.000 0.902 120 Q HN 0.516 nan 8.270 nan 0.000 0.421 121 V N 0.347 120.171 119.914 -0.150 0.000 2.379 121 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 121 V C 0.927 176.930 176.094 -0.152 0.000 1.044 121 V CA 0.876 63.080 62.300 -0.161 0.000 1.036 121 V CB -0.121 31.568 31.823 -0.223 0.000 0.664 121 V HN 0.245 nan 8.190 nan 0.000 0.453 122 L N 1.450 122.576 121.223 -0.162 0.000 2.371 122 L HA 0.460 4.800 4.340 -0.000 0.000 0.262 122 L C -1.768 175.046 176.870 -0.093 0.000 1.054 122 L CA -1.926 52.843 54.840 -0.118 0.000 0.924 122 L CB 1.071 43.065 42.059 -0.109 0.000 1.295 122 L HN -0.019 nan 8.230 nan 0.000 0.441 123 P HA -0.157 nan 4.420 nan 0.000 0.217 123 P C 1.312 178.589 177.300 -0.039 0.000 1.148 123 P CA 1.455 64.520 63.100 -0.059 0.000 0.834 123 P CB 0.334 32.006 31.700 -0.047 0.000 0.783 124 S N -0.452 115.238 115.700 -0.016 0.000 2.419 124 S HA -0.014 4.456 4.470 -0.000 0.000 0.233 124 S C 1.165 175.796 174.600 0.051 0.000 1.016 124 S CA 0.571 58.782 58.200 0.018 0.000 0.974 124 S CB -1.095 62.128 63.200 0.038 0.000 0.786 124 S HN 0.270 nan 8.310 nan 0.000 0.492 125 A N 2.890 125.734 122.820 0.040 0.000 2.570 125 A HA -0.179 4.141 4.320 -0.000 0.000 0.274 125 A C 0.502 178.184 177.584 0.164 0.000 0.943 125 A CA 0.520 52.607 52.037 0.082 0.000 0.983 125 A CB -0.524 18.377 19.000 -0.166 0.000 0.802 125 A HN 0.532 nan 8.150 nan 0.000 0.456 126 H N 4.981 124.220 119.070 0.282 0.000 3.195 126 H HA 0.126 4.682 4.556 -0.000 0.000 0.241 126 H C 1.397 176.881 175.328 0.260 0.000 1.823 126 H CA 0.262 56.440 56.048 0.217 0.000 1.466 126 H CB -0.398 29.474 29.762 0.183 0.000 1.819 126 H HN 0.759 nan 8.280 nan 0.000 0.575 127 I N -1.164 119.486 120.570 0.134 0.000 2.730 127 I HA -0.216 3.954 4.170 -0.000 0.000 0.266 127 I C 1.131 177.289 176.117 0.069 0.000 1.228 127 I CA 1.206 62.563 61.300 0.095 0.000 1.445 127 I CB 0.052 38.032 38.000 -0.032 0.000 1.102 127 I HN 0.173 nan 8.210 nan 0.000 0.464 128 D N 1.582 122.003 120.400 0.035 0.000 2.197 128 D HA 0.084 4.724 4.640 -0.000 0.000 0.212 128 D C 2.365 178.496 176.300 -0.283 0.000 0.963 128 D CA 1.594 55.485 54.000 -0.183 0.000 0.864 128 D CB 0.179 40.878 40.800 -0.168 0.000 1.009 128 D HN 0.425 nan 8.370 nan 0.000 0.479 129 A N -0.194 122.770 122.820 0.240 0.000 1.898 129 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 129 A C 2.143 179.763 177.584 0.058 0.000 1.181 129 A CA 0.970 53.007 52.037 -0.001 0.000 0.620 129 A CB -1.179 17.622 19.000 -0.332 0.000 0.819 129 A HN 0.298 nan 8.150 nan 0.000 0.442 130 W N 0.570 121.905 121.300 0.057 0.000 2.317 130 W HA -0.169 4.491 4.660 -0.000 0.000 0.318 130 W C 2.391 178.938 176.519 0.046 0.000 1.227 130 W CA 1.587 58.965 57.345 0.055 0.000 1.269 130 W CB -0.114 29.385 29.460 0.065 0.000 1.155 130 W HN 0.302 nan 8.180 nan 0.000 0.484 131 E N -0.849 119.499 120.200 0.247 0.000 2.110 131 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 131 E C 1.886 178.621 176.600 0.225 0.000 0.988 131 E CA 1.413 57.914 56.400 0.169 0.000 0.804 131 E CB -1.118 28.627 29.700 0.076 0.000 0.745 131 E HN 0.541 nan 8.360 nan 0.000 0.458 132 Y N -0.044 120.316 120.300 0.101 0.000 2.165 132 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 132 Y C 2.708 178.632 175.900 0.040 0.000 1.155 132 Y CA 0.749 58.880 58.100 0.051 0.000 1.164 132 Y CB -0.063 38.410 38.460 0.022 0.000 0.978 132 Y HN 0.130 nan 8.280 nan 0.000 0.513 133 c N -0.819 117.897 118.600 0.194 0.000 2.522 133 c HA -0.105 4.465 4.570 -0.000 0.000 0.280 133 c C 2.573 176.740 174.090 0.128 0.000 1.303 133 c CA 0.245 56.644 56.329 0.117 0.000 1.709 133 c CB -0.750 41.743 42.510 -0.028 0.000 2.071 133 c HN 0.510 nan 8.230 nan 0.000 0.492 134 M N 1.491 121.161 119.600 0.117 0.000 2.435 134 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 134 M C 2.223 178.572 176.300 0.082 0.000 1.065 134 M CA 1.389 56.748 55.300 0.098 0.000 1.076 134 M CB -1.530 31.172 32.600 0.169 0.000 1.403 134 M HN 0.482 nan 8.290 nan 0.000 0.454 135 A N -0.726 122.169 122.820 0.125 0.000 1.872 135 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 135 A C 2.092 179.745 177.584 0.115 0.000 1.187 135 A CA 1.106 53.209 52.037 0.111 0.000 0.614 135 A CB -0.988 18.097 19.000 0.142 0.000 0.826 135 A HN 0.459 nan 8.150 nan 0.000 0.442 136 Y N 0.932 121.233 120.300 0.002 0.000 2.097 136 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 136 Y C 1.941 177.821 175.900 -0.032 0.000 1.152 136 Y CA 1.657 59.745 58.100 -0.021 0.000 1.136 136 Y CB -0.492 37.947 38.460 -0.034 0.000 0.975 136 Y HN 0.267 nan 8.280 nan 0.000 0.498 137 I N 0.304 120.733 120.570 -0.235 0.000 2.286 137 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 137 I C 2.576 178.561 176.117 -0.220 0.000 1.115 137 I CA 1.248 62.344 61.300 -0.340 0.000 1.392 137 I CB -0.759 37.117 38.000 -0.207 0.000 1.065 137 I HN 0.338 nan 8.210 nan 0.000 0.418 138 A N 0.559 123.310 122.820 -0.114 0.000 2.066 138 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 138 A C 2.468 180.005 177.584 -0.079 0.000 1.157 138 A CA 1.474 53.462 52.037 -0.082 0.000 0.670 138 A CB -0.452 18.531 19.000 -0.028 0.000 0.804 138 A HN 0.427 nan 8.150 nan 0.000 0.453 139 A N -0.544 122.230 122.820 -0.077 0.000 1.903 139 A HA 0.281 4.600 4.320 -0.000 0.000 0.213 139 A C 2.332 179.864 177.584 -0.086 0.000 1.185 139 A CA 1.460 53.468 52.037 -0.048 0.000 0.628 139 A CB -1.149 17.859 19.000 0.012 0.000 0.830 139 A HN 0.610 nan 8.150 nan 0.000 0.446 140 G N 0.184 108.880 108.800 -0.172 0.000 2.408 140 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 140 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 140 G C 1.508 176.333 174.900 -0.126 0.000 1.150 140 G CA 1.165 46.164 45.100 -0.168 0.000 0.776 140 G HN 0.457 nan 8.290 nan 0.000 0.542 141 I N 0.910 121.388 120.570 -0.154 0.000 2.193 141 I HA 0.015 4.185 4.170 -0.000 0.000 0.240 141 I C 2.685 178.716 176.117 -0.142 0.000 1.084 141 I CA 1.100 62.298 61.300 -0.169 0.000 1.365 141 I CB -0.314 37.531 38.000 -0.258 0.000 1.064 141 I HN 0.219 nan 8.210 nan 0.000 0.410 142 G N 0.926 109.657 108.800 -0.116 0.000 3.327 142 G HA2 0.359 4.319 3.960 -0.000 0.000 0.240 142 G HA3 0.359 4.319 3.960 -0.000 0.000 0.240 142 G C 0.569 175.453 174.900 -0.027 0.000 1.222 142 G CA -0.033 45.030 45.100 -0.061 0.000 0.871 142 G HN 0.355 nan 8.290 nan 0.000 0.525 143 A N 0.071 122.872 122.820 -0.032 0.000 2.526 143 A HA 0.481 4.801 4.320 -0.000 0.000 0.267 143 A C 1.756 179.340 177.584 -0.001 0.000 1.095 143 A CA 0.810 52.839 52.037 -0.014 0.000 0.775 143 A CB -0.452 18.538 19.000 -0.018 0.000 1.036 143 A HN 1.602 nan 8.150 nan 0.000 0.510 144 G N 1.647 110.450 108.800 0.006 0.000 2.184 144 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 144 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 144 G C 0.303 175.213 174.900 0.016 0.000 0.975 144 G CA 0.550 45.656 45.100 0.011 0.000 0.642 144 G HN 0.720 nan 8.290 nan 0.000 0.536 145 L N 0.000 121.234 121.223 0.019 0.000 2.949 145 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 145 L CA 0.000 54.858 54.840 0.030 0.000 0.813 145 L CB 0.000 42.081 42.059 0.037 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502