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 2vhe_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTEKIYIYG ASGHGLVCED VAKNMGYKEC IFLDXXXXXX XXXXXPKYDF DATA SEQUENCE FIAIGNNEIR KKIYQKISEN GFKIVNLIHK SALISPSAIV EENAGILIMP DATA SEQUENCE YVVINAKAKI EKGVILNTSS VIEHECVIGE FSHVSVGAKC AGNVKIGKNC DATA SEQUENCE FLGINSCVLP NLSLADDSIL GGGATLVKNQ XXKGVFVGVP AKRM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 R N 1.407 121.878 120.500 -0.048 0.000 2.758 3 R HA 0.312 4.652 4.340 -0.000 0.000 0.263 3 R C 0.937 177.208 176.300 -0.049 0.000 1.010 3 R CA 0.692 56.756 56.100 -0.060 0.000 1.114 3 R CB 0.009 30.122 30.300 -0.313 0.000 0.985 3 R HN 0.881 nan 8.270 nan 0.000 0.439 4 T N -1.901 112.690 114.554 0.062 0.000 2.689 4 T HA -0.003 4.347 4.350 -0.000 0.000 0.308 4 T C 1.157 175.836 174.700 -0.036 0.000 1.021 4 T CA -0.578 61.556 62.100 0.057 0.000 0.973 4 T CB 0.835 69.783 68.868 0.133 0.000 1.113 4 T HN 0.705 nan 8.240 nan 0.000 0.522 5 E N 0.072 120.222 120.200 -0.083 0.000 2.033 5 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 5 E C 0.462 176.948 176.600 -0.191 0.000 0.979 5 E CA 0.588 56.905 56.400 -0.139 0.000 0.802 5 E CB 0.315 29.955 29.700 -0.101 0.000 0.763 5 E HN 0.416 nan 8.360 nan 0.000 0.449 6 K N -0.418 119.620 120.400 -0.603 0.000 2.245 6 K HA 0.574 4.893 4.320 -0.000 0.000 0.234 6 K C -0.384 175.717 176.600 -0.831 0.000 1.021 6 K CA -0.637 55.197 56.287 -0.755 0.000 0.898 6 K CB 1.751 33.584 32.500 -1.112 0.000 1.163 6 K HN 0.265 nan 8.250 nan 0.000 0.459 7 I N 0.328 120.404 120.570 -0.824 0.000 2.686 7 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 7 I C -1.545 174.172 176.117 -0.667 0.000 1.114 7 I CA -1.106 59.703 61.300 -0.819 0.000 1.038 7 I CB 1.496 38.834 38.000 -1.103 0.000 1.238 7 I HN 0.623 nan 8.210 nan 0.000 0.420 8 Y N 7.228 127.258 120.300 -0.449 0.000 2.404 8 Y HA 0.378 4.928 4.550 -0.000 0.000 0.344 8 Y C 0.137 175.911 175.900 -0.210 0.000 0.995 8 Y CA -0.671 57.207 58.100 -0.371 0.000 1.201 8 Y CB 0.579 38.671 38.460 -0.613 0.000 1.151 8 Y HN 0.191 nan 8.280 nan 0.000 0.517 9 I N 5.160 125.666 120.570 -0.108 0.000 2.306 9 I HA 0.043 4.213 4.170 -0.000 0.000 0.288 9 I C -0.544 175.659 176.117 0.144 0.000 1.036 9 I CA -0.934 60.325 61.300 -0.069 0.000 1.221 9 I CB 0.141 37.832 38.000 -0.516 0.000 1.385 9 I HN 0.534 nan 8.210 nan 0.000 0.472 10 Y N 5.580 125.990 120.300 0.182 0.000 2.393 10 Y HA 0.541 5.091 4.550 -0.001 0.000 0.338 10 Y C 0.701 176.732 175.900 0.219 0.000 1.029 10 Y CA 0.227 58.444 58.100 0.194 0.000 1.239 10 Y CB 0.744 39.301 38.460 0.162 0.000 1.170 10 Y HN 0.774 nan 8.280 nan 0.000 0.515 11 G N 3.833 112.661 108.800 0.045 0.000 3.400 11 G HA2 0.227 4.187 3.960 -0.000 0.000 0.679 11 G HA3 0.227 4.187 3.960 -0.000 0.000 0.679 11 G C -0.208 174.823 174.900 0.218 0.000 1.239 11 G CA -0.352 44.838 45.100 0.149 0.000 1.049 11 G HN 1.166 nan 8.290 nan 0.000 0.539 12 A N 1.727 124.588 122.820 0.069 0.000 2.308 12 A HA 0.648 4.968 4.320 -0.000 0.000 0.217 12 A C 1.886 179.410 177.584 -0.099 0.000 1.216 12 A CA 1.470 53.471 52.037 -0.060 0.000 0.864 12 A CB -0.240 18.674 19.000 -0.144 0.000 0.902 12 A HN 2.372 nan 8.150 nan 0.000 0.499 13 S N -0.860 114.854 115.700 0.024 0.000 2.632 13 S HA 0.367 4.837 4.470 -0.000 0.000 0.254 13 S C 1.659 176.284 174.600 0.041 0.000 1.291 13 S CA 0.174 58.393 58.200 0.032 0.000 0.974 13 S CB -0.283 62.965 63.200 0.081 0.000 1.016 13 S HN 0.823 nan 8.310 nan 0.000 0.579 14 G N 0.730 109.563 108.800 0.057 0.000 2.732 14 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.222 14 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.222 14 G C 1.341 176.329 174.900 0.146 0.000 1.203 14 G CA 1.944 47.096 45.100 0.087 0.000 0.780 14 G HN 1.005 nan 8.290 nan 0.000 0.621 15 H N 1.135 120.259 119.070 0.091 0.000 2.387 15 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 15 H C 2.692 178.114 175.328 0.158 0.000 1.099 15 H CA 1.969 58.089 56.048 0.119 0.000 1.315 15 H CB -0.695 29.142 29.762 0.124 0.000 1.380 15 H HN 0.300 nan 8.280 nan 0.000 0.513 16 G N 0.118 109.028 108.800 0.183 0.000 2.422 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 16 G C 1.772 176.837 174.900 0.274 0.000 1.146 16 G CA 0.903 46.170 45.100 0.278 0.000 0.769 16 G HN 0.428 nan 8.290 nan 0.000 0.547 17 L N 0.749 122.053 121.223 0.135 0.000 2.046 17 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 17 L C 3.150 180.057 176.870 0.062 0.000 1.077 17 L CA 1.359 56.259 54.840 0.101 0.000 0.747 17 L CB -0.641 41.434 42.059 0.027 0.000 0.896 17 L HN 0.280 nan 8.230 nan 0.000 0.432 18 V N -3.995 115.924 119.914 0.008 0.000 2.427 18 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 18 V C 2.361 178.402 176.094 -0.089 0.000 1.051 18 V CA 1.567 63.846 62.300 -0.036 0.000 1.048 18 V CB -1.039 30.764 31.823 -0.033 0.000 0.666 18 V HN 0.474 nan 8.190 nan 0.000 0.456 19 C N 0.654 119.863 119.300 -0.153 0.000 2.429 19 C HA -0.111 4.348 4.460 -0.000 0.000 0.277 19 C C 2.756 177.644 174.990 -0.170 0.000 1.262 19 C CA 1.593 60.477 59.018 -0.224 0.000 1.733 19 C CB -1.092 26.516 27.740 -0.220 0.000 2.010 19 C HN 0.815 nan 8.230 nan 0.000 0.483 20 E N 1.103 121.269 120.200 -0.057 0.000 2.058 20 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 20 E C 1.454 178.033 176.600 -0.035 0.000 0.997 20 E CA 1.790 58.165 56.400 -0.043 0.000 0.801 20 E CB -0.185 29.607 29.700 0.154 0.000 0.746 20 E HN 0.505 nan 8.360 nan 0.000 0.450 21 D N -0.136 120.261 120.400 -0.006 0.000 2.117 21 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 21 D C 2.061 178.371 176.300 0.017 0.000 0.987 21 D CA 1.135 55.140 54.000 0.009 0.000 0.829 21 D CB -0.128 40.682 40.800 0.016 0.000 0.961 21 D HN 0.120 nan 8.370 nan 0.000 0.460 22 V N 1.355 121.265 119.914 -0.005 0.000 2.295 22 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 22 V C 2.555 178.625 176.094 -0.041 0.000 1.049 22 V CA 1.765 64.074 62.300 0.014 0.000 1.024 22 V CB -0.875 30.915 31.823 -0.055 0.000 0.648 22 V HN 0.178 nan 8.190 nan 0.000 0.447 23 A N -0.139 122.630 122.820 -0.085 0.000 1.892 23 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 23 A C 2.313 179.946 177.584 0.082 0.000 1.188 23 A CA 2.229 54.261 52.037 -0.008 0.000 0.631 23 A CB -0.493 18.384 19.000 -0.205 0.000 0.822 23 A HN 0.541 nan 8.150 nan 0.000 0.447 24 K N -0.574 119.829 120.400 0.005 0.000 2.097 24 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 24 K C 2.022 178.599 176.600 -0.038 0.000 1.050 24 K CA 1.105 57.390 56.287 -0.003 0.000 0.938 24 K CB -0.351 32.142 32.500 -0.011 0.000 0.718 24 K HN 0.625 nan 8.250 nan 0.000 0.442 25 N N 1.222 119.886 118.700 -0.061 0.000 2.149 25 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 25 N C 1.704 177.111 175.510 -0.172 0.000 1.019 25 N CA 1.165 54.125 53.050 -0.150 0.000 0.857 25 N CB 0.016 38.327 38.487 -0.293 0.000 0.997 25 N HN 0.203 nan 8.380 nan 0.000 0.426 26 M N -0.741 118.782 119.600 -0.128 0.000 2.460 26 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 26 M C 1.325 177.510 176.300 -0.192 0.000 1.071 26 M CA 1.327 56.542 55.300 -0.141 0.000 1.096 26 M CB 0.155 32.711 32.600 -0.073 0.000 1.408 26 M HN 0.458 nan 8.290 nan 0.000 0.463 27 G N -1.003 107.704 108.800 -0.155 0.000 2.192 27 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.193 27 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.193 27 G C -0.255 174.529 174.900 -0.194 0.000 0.999 27 G CA -0.710 44.284 45.100 -0.177 0.000 0.659 27 G HN 0.351 nan 8.290 nan 0.000 0.503 28 Y N 1.590 121.808 120.300 -0.137 0.000 2.712 28 Y HA 0.285 4.835 4.550 -0.000 0.000 0.333 28 Y C 1.946 177.752 175.900 -0.157 0.000 1.225 28 Y CA 0.589 58.587 58.100 -0.169 0.000 1.499 28 Y CB 0.718 39.057 38.460 -0.202 0.000 1.288 28 Y HN -0.062 nan 8.280 nan 0.000 0.575 29 K N 2.170 122.562 120.400 -0.014 0.000 2.116 29 K HA 0.044 4.363 4.320 -0.000 0.000 0.203 29 K C 0.616 177.178 176.600 -0.063 0.000 1.052 29 K CA 1.196 57.450 56.287 -0.054 0.000 0.952 29 K CB -0.075 32.381 32.500 -0.074 0.000 0.729 29 K HN 0.749 nan 8.250 nan 0.000 0.446 30 E N -0.044 120.093 120.200 -0.106 0.000 2.343 30 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 30 E C -1.380 175.089 176.600 -0.219 0.000 0.910 30 E CA -0.820 55.502 56.400 -0.130 0.000 0.757 30 E CB 1.139 30.767 29.700 -0.120 0.000 1.218 30 E HN 0.147 nan 8.360 nan 0.000 0.435 31 C N 1.934 121.113 119.300 -0.202 0.000 2.303 31 C HA 0.763 5.222 4.460 -0.000 0.000 0.326 31 C C 0.045 174.863 174.990 -0.286 0.000 1.285 31 C CA -0.495 58.319 59.018 -0.339 0.000 1.675 31 C CB -0.780 26.718 27.740 -0.404 0.000 2.289 31 C HN 0.737 nan 8.230 nan 0.000 0.512 32 I N 3.474 123.853 120.570 -0.318 0.000 2.355 32 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 32 I C -0.538 175.520 176.117 -0.098 0.000 0.999 32 I CA -0.071 61.171 61.300 -0.096 0.000 1.163 32 I CB 0.622 38.640 38.000 0.030 0.000 1.316 32 I HN 0.472 nan 8.210 nan 0.000 0.454 33 F N 6.630 126.607 119.950 0.046 0.000 2.410 33 F HA 0.427 4.954 4.527 -0.000 0.000 0.348 33 F C 0.118 175.927 175.800 0.014 0.000 1.106 33 F CA -0.251 57.766 58.000 0.029 0.000 1.163 33 F CB 0.763 39.759 39.000 -0.007 0.000 1.129 33 F HN 0.162 nan 8.300 nan 0.000 0.516 34 L N 3.665 124.971 121.223 0.140 0.000 2.329 34 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 34 L C -0.447 176.260 176.870 -0.271 0.000 1.014 34 L CA -0.682 54.157 54.840 -0.001 0.000 0.814 34 L CB 1.596 43.708 42.059 0.088 0.000 1.257 34 L HN 0.537 nan 8.230 nan 0.000 0.424 48 K N -0.543 119.591 120.400 -0.444 0.000 2.512 48 K HA 0.709 5.029 4.320 -0.000 0.000 0.263 48 K C -1.727 174.829 176.600 -0.073 0.000 0.966 48 K CA -0.828 55.232 56.287 -0.379 0.000 0.851 48 K CB 2.188 34.703 32.500 0.026 0.000 1.395 48 K HN -0.276 nan 8.250 nan 0.000 0.440 49 Y N 0.091 120.377 120.300 -0.023 0.000 2.615 49 Y HA 0.262 4.811 4.550 -0.001 0.000 0.341 49 Y C -0.651 175.135 175.900 -0.189 0.000 1.089 49 Y CA -1.359 56.590 58.100 -0.252 0.000 1.049 49 Y CB 1.624 39.613 38.460 -0.785 0.000 1.296 49 Y HN 0.705 nan 8.280 nan 0.000 0.470 50 D N 1.019 121.451 120.400 0.054 0.000 2.478 50 D HA 0.063 4.702 4.640 -0.000 0.000 0.234 50 D C -0.769 175.479 176.300 -0.086 0.000 1.154 50 D CA 1.097 55.143 54.000 0.076 0.000 0.874 50 D CB 0.262 41.135 40.800 0.122 0.000 1.198 50 D HN 0.167 nan 8.370 nan 0.000 0.455 51 F N 0.683 120.714 119.950 0.134 0.000 2.507 51 F HA 0.528 5.055 4.527 -0.000 0.000 0.327 51 F C -0.141 175.761 175.800 0.169 0.000 1.068 51 F CA -0.936 57.150 58.000 0.143 0.000 0.965 51 F CB 1.343 40.401 39.000 0.097 0.000 1.192 51 F HN 0.115 nan 8.300 nan 0.000 0.476 52 F N 3.426 123.500 119.950 0.207 0.000 2.581 52 F HA 0.568 5.095 4.527 -0.000 0.000 0.311 52 F C -1.287 174.640 175.800 0.212 0.000 1.113 52 F CA -1.044 57.049 58.000 0.156 0.000 0.935 52 F CB 1.256 40.276 39.000 0.033 0.000 1.232 52 F HN 0.088 nan 8.300 nan 0.000 0.445 53 I N 5.407 125.754 120.570 -0.371 0.000 2.287 53 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 53 I C 0.326 176.488 176.117 0.075 0.000 1.069 53 I CA -0.346 60.921 61.300 -0.056 0.000 1.237 53 I CB 0.503 38.462 38.000 -0.068 0.000 1.418 53 I HN 0.713 nan 8.210 nan 0.000 0.481 54 A N 8.441 131.495 122.820 0.390 0.000 3.215 54 A HA 0.592 4.912 4.320 -0.000 0.000 0.269 54 A C 0.147 178.052 177.584 0.535 0.000 1.517 54 A CA -0.206 52.146 52.037 0.525 0.000 1.221 54 A CB -0.571 18.670 19.000 0.401 0.000 1.160 54 A HN 0.646 nan 8.150 nan 0.000 0.620 55 I N 0.232 121.041 120.570 0.397 0.000 2.418 55 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 55 I C 1.441 177.567 176.117 0.016 0.000 1.008 55 I CA -0.589 60.844 61.300 0.222 0.000 1.104 55 I CB 2.117 40.227 38.000 0.184 0.000 1.264 55 I HN 0.417 nan 8.210 nan 0.000 0.438 56 G N 4.924 113.634 108.800 -0.149 0.000 2.408 56 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 56 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 56 G C 0.836 175.655 174.900 -0.134 0.000 1.150 56 G CA 0.069 44.974 45.100 -0.325 0.000 0.776 56 G HN 0.642 nan 8.290 nan 0.000 0.542 57 N N 1.221 119.871 118.700 -0.083 0.000 2.434 57 N HA -0.027 4.713 4.740 -0.000 0.000 0.268 57 N C 0.700 176.185 175.510 -0.041 0.000 1.256 57 N CA -0.140 52.864 53.050 -0.076 0.000 0.914 57 N CB 0.410 38.862 38.487 -0.058 0.000 1.088 57 N HN 0.031 nan 8.380 nan 0.000 0.478 58 N N 3.247 121.930 118.700 -0.028 0.000 2.166 58 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 58 N C 1.301 176.773 175.510 -0.064 0.000 1.019 58 N CA 0.858 53.921 53.050 0.021 0.000 0.856 58 N CB -0.101 38.433 38.487 0.077 0.000 0.993 58 N HN 0.726 nan 8.380 nan 0.000 0.426 59 E N 0.704 120.856 120.200 -0.080 0.000 2.047 59 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 59 E C 1.894 178.410 176.600 -0.139 0.000 0.987 59 E CA 0.773 57.101 56.400 -0.119 0.000 0.799 59 E CB -0.031 29.620 29.700 -0.082 0.000 0.752 59 E HN 0.280 nan 8.360 nan 0.000 0.449 60 I N 0.445 120.963 120.570 -0.088 0.000 2.252 60 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 60 I C 2.860 178.928 176.117 -0.081 0.000 1.102 60 I CA 0.832 62.092 61.300 -0.067 0.000 1.385 60 I CB -0.272 37.720 38.000 -0.014 0.000 1.064 60 I HN 0.076 nan 8.210 nan 0.000 0.414 61 R N 1.549 122.017 120.500 -0.054 0.000 2.083 61 R HA -0.255 4.084 4.340 -0.000 0.000 0.237 61 R C 2.362 178.595 176.300 -0.112 0.000 1.137 61 R CA 1.938 58.033 56.100 -0.008 0.000 0.951 61 R CB -0.192 30.162 30.300 0.091 0.000 0.851 61 R HN 0.210 nan 8.270 nan 0.000 0.434 62 K N 0.236 120.361 120.400 -0.458 0.000 2.057 62 K HA -0.168 4.151 4.320 -0.000 0.000 0.207 62 K C 2.163 178.508 176.600 -0.424 0.000 1.049 62 K CA 1.785 57.450 56.287 -1.037 0.000 0.931 62 K CB 0.076 31.743 32.500 -1.389 0.000 0.714 62 K HN -0.055 nan 8.250 nan 0.000 0.440 63 K N 0.566 120.804 120.400 -0.271 0.000 2.009 63 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 63 K C 2.156 178.677 176.600 -0.132 0.000 1.049 63 K CA 1.519 57.706 56.287 -0.166 0.000 0.929 63 K CB -0.522 31.899 32.500 -0.130 0.000 0.714 63 K HN 0.267 nan 8.250 nan 0.000 0.440 64 I N -0.410 120.070 120.570 -0.149 0.000 2.202 64 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 64 I C 2.197 178.226 176.117 -0.147 0.000 1.091 64 I CA 1.308 62.477 61.300 -0.219 0.000 1.368 64 I CB -1.237 36.541 38.000 -0.369 0.000 1.058 64 I HN 0.267 nan 8.210 nan 0.000 0.410 65 Y N 1.953 122.158 120.300 -0.159 0.000 2.114 65 Y HA -0.336 4.213 4.550 -0.000 0.000 0.282 65 Y C 2.819 178.683 175.900 -0.060 0.000 1.165 65 Y CA 2.083 60.149 58.100 -0.058 0.000 1.148 65 Y CB -0.105 38.442 38.460 0.144 0.000 0.972 65 Y HN 0.265 nan 8.280 nan 0.000 0.504 66 Q N -0.648 119.244 119.800 0.154 0.000 2.079 66 Q HA -0.196 4.143 4.340 -0.000 0.000 0.200 66 Q C 2.416 178.392 176.000 -0.040 0.000 0.974 66 Q CA 1.935 57.787 55.803 0.082 0.000 0.840 66 Q CB -0.144 28.605 28.738 0.018 0.000 0.898 66 Q HN 0.224 nan 8.270 nan 0.000 0.430 67 K N 0.595 120.945 120.400 -0.084 0.000 2.032 67 K HA -0.129 4.190 4.320 -0.000 0.000 0.209 67 K C 2.000 178.517 176.600 -0.138 0.000 1.048 67 K CA 1.331 57.552 56.287 -0.109 0.000 0.927 67 K CB -0.620 31.809 32.500 -0.119 0.000 0.712 67 K HN 0.325 nan 8.250 nan 0.000 0.441 68 I N 0.548 120.998 120.570 -0.200 0.000 2.286 68 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 68 I C 2.465 178.453 176.117 -0.215 0.000 1.104 68 I CA 1.190 62.360 61.300 -0.216 0.000 1.397 68 I CB -0.306 37.446 38.000 -0.414 0.000 1.072 68 I HN 0.183 nan 8.210 nan 0.000 0.417 69 S N 0.330 115.862 115.700 -0.280 0.000 2.370 69 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 69 S C 1.864 176.352 174.600 -0.186 0.000 1.033 69 S CA 1.348 59.404 58.200 -0.239 0.000 1.011 69 S CB -0.328 62.756 63.200 -0.192 0.000 0.852 69 S HN 0.436 nan 8.310 nan 0.000 0.457 70 E N 0.984 121.092 120.200 -0.153 0.000 2.209 70 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 70 E C 1.070 177.542 176.600 -0.213 0.000 0.993 70 E CA 0.699 57.016 56.400 -0.138 0.000 0.819 70 E CB -0.098 29.540 29.700 -0.105 0.000 0.745 70 E HN 0.405 nan 8.360 nan 0.000 0.477 71 N N -0.782 117.715 118.700 -0.338 0.000 2.322 71 N HA 0.012 4.752 4.740 -0.000 0.000 0.194 71 N C 0.750 175.738 175.510 -0.871 0.000 1.126 71 N CA 0.751 53.462 53.050 -0.566 0.000 0.845 71 N CB 1.430 39.561 38.487 -0.593 0.000 0.976 71 N HN 0.241 nan 8.380 nan 0.000 0.475 72 G N 0.900 109.364 108.800 -0.559 0.000 2.176 72 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 72 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 72 G C 0.035 174.758 174.900 -0.296 0.000 0.979 72 G CA -0.321 44.547 45.100 -0.385 0.000 0.641 72 G HN 0.313 nan 8.290 nan 0.000 0.530 73 F N 0.902 120.803 119.950 -0.081 0.000 2.418 73 F HA 0.431 4.958 4.527 -0.001 0.000 0.341 73 F C 1.076 176.861 175.800 -0.026 0.000 1.120 73 F CA -0.218 57.757 58.000 -0.041 0.000 1.232 73 F CB 0.827 39.703 39.000 -0.207 0.000 1.175 73 F HN -0.034 nan 8.300 nan 0.000 0.569 74 K N 4.280 124.869 120.400 0.315 0.000 2.262 74 K HA 0.419 4.739 4.320 -0.000 0.000 0.282 74 K C -1.018 175.730 176.600 0.248 0.000 1.066 74 K CA -0.344 56.072 56.287 0.215 0.000 0.901 74 K CB 0.389 33.016 32.500 0.213 0.000 1.089 74 K HN 0.621 nan 8.250 nan 0.000 0.476 75 I N 6.484 127.120 120.570 0.111 0.000 2.306 75 I HA 0.099 4.268 4.170 -0.000 0.000 0.288 75 I C 0.420 176.657 176.117 0.201 0.000 1.036 75 I CA -1.086 60.283 61.300 0.114 0.000 1.221 75 I CB 1.075 38.969 38.000 -0.176 0.000 1.385 75 I HN 0.361 nan 8.210 nan 0.000 0.472 76 V N 3.230 123.316 119.914 0.288 0.000 3.133 76 V HA 0.353 4.472 4.120 -0.000 0.000 0.305 76 V C 0.381 176.713 176.094 0.397 0.000 1.084 76 V CA -0.755 61.724 62.300 0.297 0.000 1.089 76 V CB 0.487 32.482 31.823 0.287 0.000 1.073 76 V HN 0.605 nan 8.190 nan 0.000 0.477 77 N N 1.835 120.715 118.700 0.300 0.000 2.514 77 N HA 0.436 5.176 4.740 -0.000 0.000 0.277 77 N C -0.724 174.895 175.510 0.181 0.000 1.126 77 N CA -0.173 53.062 53.050 0.309 0.000 0.978 77 N CB 1.224 39.824 38.487 0.188 0.000 1.106 77 N HN 0.674 nan 8.380 nan 0.000 0.461 78 L N 3.282 124.509 121.223 0.006 0.000 2.262 78 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 78 L C -0.173 176.647 176.870 -0.084 0.000 1.035 78 L CA -0.354 54.356 54.840 -0.217 0.000 0.820 78 L CB 0.435 42.070 42.059 -0.707 0.000 1.204 78 L HN 0.327 nan 8.230 nan 0.000 0.424 79 I N 2.646 123.204 120.570 -0.020 0.000 2.410 79 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 79 I C 0.153 176.275 176.117 0.009 0.000 1.009 79 I CA -0.649 60.661 61.300 0.018 0.000 1.111 79 I CB 1.477 39.496 38.000 0.031 0.000 1.262 79 I HN 0.538 nan 8.210 nan 0.000 0.443 80 H N 6.297 125.338 119.070 -0.049 0.000 2.790 80 H HA 0.135 4.691 4.556 -0.000 0.000 0.358 80 H C 0.563 175.860 175.328 -0.052 0.000 1.103 80 H CA 0.688 56.697 56.048 -0.066 0.000 1.426 80 H CB 1.400 31.106 29.762 -0.092 0.000 1.424 80 H HN 0.597 nan 8.280 nan 0.000 0.599 81 K N 1.685 121.836 120.400 -0.416 0.000 2.360 81 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 81 K C 1.808 178.406 176.600 -0.002 0.000 1.046 81 K CA 1.277 57.455 56.287 -0.182 0.000 0.945 81 K CB 0.219 32.581 32.500 -0.230 0.000 0.750 81 K HN 0.509 nan 8.250 nan 0.000 0.464 82 S N 0.172 115.970 115.700 0.162 0.000 2.558 82 S HA 0.157 4.626 4.470 -0.000 0.000 0.217 82 S C 0.815 175.524 174.600 0.182 0.000 0.975 82 S CA -0.339 57.964 58.200 0.172 0.000 0.912 82 S CB 0.084 63.286 63.200 0.003 0.000 0.776 82 S HN 0.189 nan 8.310 nan 0.000 0.526 83 A N 1.865 124.773 122.820 0.147 0.000 2.477 83 A HA 0.554 4.874 4.320 -0.000 0.000 0.246 83 A C -0.065 177.581 177.584 0.104 0.000 1.078 83 A CA -0.256 51.854 52.037 0.123 0.000 0.770 83 A CB -0.036 19.023 19.000 0.098 0.000 1.011 83 A HN 0.590 nan 8.150 nan 0.000 0.494 84 L N 3.688 124.972 121.223 0.101 0.000 2.280 84 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 84 L C -0.675 176.233 176.870 0.063 0.000 1.023 84 L CA -0.050 54.837 54.840 0.078 0.000 0.819 84 L CB 1.012 43.117 42.059 0.077 0.000 1.212 84 L HN 0.586 nan 8.230 nan 0.000 0.420 85 I N 2.374 122.975 120.570 0.051 0.000 2.410 85 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 85 I C 0.502 176.642 176.117 0.038 0.000 1.009 85 I CA -0.348 60.979 61.300 0.045 0.000 1.111 85 I CB 2.043 40.069 38.000 0.043 0.000 1.262 85 I HN 0.540 nan 8.210 nan 0.000 0.443 86 S N 7.255 122.978 115.700 0.039 0.000 2.558 86 S HA 0.089 4.558 4.470 -0.000 0.000 0.291 86 S C -1.369 173.248 174.600 0.029 0.000 1.306 86 S CA -0.573 57.647 58.200 0.034 0.000 1.056 86 S CB 0.727 63.950 63.200 0.038 0.000 0.836 86 S HN 0.416 nan 8.310 nan 0.000 0.504 87 P HA -0.068 nan 4.420 nan 0.000 0.221 87 P C 1.188 178.500 177.300 0.020 0.000 1.145 87 P CA 1.220 64.332 63.100 0.020 0.000 0.795 87 P CB -0.042 31.667 31.700 0.015 0.000 0.775 88 S N -2.198 113.516 115.700 0.022 0.000 2.535 88 S HA 0.340 4.810 4.470 -0.000 0.000 0.214 88 S C 1.056 175.672 174.600 0.027 0.000 0.980 88 S CA -0.224 57.989 58.200 0.023 0.000 0.907 88 S CB -0.631 62.582 63.200 0.022 0.000 0.790 88 S HN 0.095 nan 8.310 nan 0.000 0.510 89 A N 1.677 124.515 122.820 0.030 0.000 2.483 89 A HA 0.567 4.887 4.320 -0.000 0.000 0.238 89 A C -0.031 177.568 177.584 0.026 0.000 1.070 89 A CA -0.209 51.846 52.037 0.031 0.000 0.770 89 A CB -0.200 18.821 19.000 0.034 0.000 1.008 89 A HN 0.571 nan 8.150 nan 0.000 0.497 90 I N 2.573 123.157 120.570 0.023 0.000 2.354 90 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 90 I C -0.758 175.371 176.117 0.020 0.000 1.007 90 I CA -0.417 60.895 61.300 0.020 0.000 1.167 90 I CB 1.647 39.657 38.000 0.016 0.000 1.320 90 I HN 0.260 nan 8.210 nan 0.000 0.458 91 V N 6.247 126.176 119.914 0.025 0.000 2.328 91 V HA 0.176 4.296 4.120 -0.000 0.000 0.278 91 V C 0.406 176.517 176.094 0.028 0.000 1.021 91 V CA -0.714 61.602 62.300 0.027 0.000 0.838 91 V CB 1.366 33.212 31.823 0.038 0.000 0.999 91 V HN 0.707 nan 8.190 nan 0.000 0.447 92 E N 4.069 124.280 120.200 0.018 0.000 2.558 92 E HA -0.003 4.346 4.350 -0.000 0.000 0.255 92 E C 0.075 176.702 176.600 0.045 0.000 0.968 92 E CA 0.110 56.523 56.400 0.021 0.000 0.939 92 E CB 0.561 30.258 29.700 -0.005 0.000 0.921 92 E HN 0.656 nan 8.360 nan 0.000 0.477 93 E N 3.348 123.579 120.200 0.052 0.000 2.354 93 E HA 0.006 4.356 4.350 -0.000 0.000 0.269 93 E C -0.319 176.337 176.600 0.092 0.000 1.036 93 E CA -0.359 56.082 56.400 0.068 0.000 0.876 93 E CB 0.527 30.262 29.700 0.057 0.000 1.009 93 E HN 0.513 nan 8.360 nan 0.000 0.416 94 N N 1.209 119.978 118.700 0.115 0.000 2.686 94 N HA -0.231 4.509 4.740 -0.000 0.000 0.261 94 N C -0.653 174.960 175.510 0.172 0.000 1.001 94 N CA 1.051 54.187 53.050 0.144 0.000 0.764 94 N CB -0.819 37.741 38.487 0.122 0.000 0.898 94 N HN 0.551 nan 8.380 nan 0.000 0.544 95 A N -0.837 122.098 122.820 0.192 0.000 2.610 95 A HA 0.605 4.924 4.320 -0.000 0.000 0.291 95 A C 1.411 179.154 177.584 0.265 0.000 1.116 95 A CA 0.596 52.769 52.037 0.226 0.000 0.963 95 A CB -0.008 19.038 19.000 0.076 0.000 1.220 95 A HN 1.086 nan 8.150 nan 0.000 0.530 96 G N 0.369 109.345 108.800 0.292 0.000 2.305 96 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 96 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 96 G C 0.034 175.006 174.900 0.120 0.000 1.036 96 G CA 0.642 45.820 45.100 0.130 0.000 0.887 96 G HN 0.575 nan 8.290 nan 0.000 0.505 97 I N -0.292 120.452 120.570 0.291 0.000 2.395 97 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 97 I C 0.427 176.817 176.117 0.455 0.000 1.023 97 I CA -0.930 60.523 61.300 0.256 0.000 1.350 97 I CB 1.371 39.448 38.000 0.129 0.000 1.409 97 I HN 0.114 nan 8.210 nan 0.000 0.507 98 L N 8.706 130.180 121.223 0.418 0.000 2.272 98 L HA 0.547 4.886 4.340 -0.000 0.000 0.289 98 L C -0.694 176.265 176.870 0.148 0.000 1.032 98 L CA 0.094 55.099 54.840 0.277 0.000 0.810 98 L CB 0.710 42.973 42.059 0.340 0.000 1.205 98 L HN 0.391 nan 8.230 nan 0.000 0.422 99 I N 6.336 126.956 120.570 0.085 0.000 2.466 99 I HA 0.285 4.454 4.170 -0.000 0.000 0.279 99 I C -0.155 176.000 176.117 0.064 0.000 1.033 99 I CA -0.481 60.867 61.300 0.080 0.000 1.123 99 I CB 1.352 39.399 38.000 0.078 0.000 1.237 99 I HN 0.536 nan 8.210 nan 0.000 0.460 100 M N 6.083 125.715 119.600 0.053 0.000 2.114 100 M HA 0.383 4.863 4.480 -0.000 0.000 0.293 100 M C -2.257 174.002 176.300 -0.068 0.000 1.201 100 M CA -2.066 53.233 55.300 -0.003 0.000 1.107 100 M CB -0.433 32.176 32.600 0.015 0.000 1.405 100 M HN 0.075 nan 8.290 nan 0.000 0.486 101 P HA -0.041 nan 4.420 nan 0.000 0.265 101 P C -0.732 176.469 177.300 -0.164 0.000 1.187 101 P CA 0.393 63.195 63.100 -0.496 0.000 0.766 101 P CB 0.006 31.216 31.700 -0.817 0.000 0.820 102 Y N -1.493 118.792 120.300 -0.026 0.000 4.324 102 Y HA -0.193 4.356 4.550 -0.001 0.000 0.224 102 Y C 0.500 176.409 175.900 0.016 0.000 1.113 102 Y CA -0.137 57.965 58.100 0.004 0.000 1.887 102 Y CB -2.624 35.830 38.460 -0.009 0.000 1.602 102 Y HN 0.060 nan 8.280 nan 0.000 0.654 103 V N 0.881 120.882 119.914 0.146 0.000 2.637 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.296 103 V C 0.684 176.840 176.094 0.105 0.000 1.046 103 V CA -0.532 61.833 62.300 0.108 0.000 1.066 103 V CB 1.397 33.272 31.823 0.087 0.000 0.968 103 V HN 0.007 nan 8.190 nan 0.000 0.483 104 V N 6.531 126.494 119.914 0.082 0.000 2.495 104 V HA 0.515 4.634 4.120 -0.000 0.000 0.298 104 V C -0.195 175.933 176.094 0.056 0.000 1.031 104 V CA -0.445 61.896 62.300 0.069 0.000 0.871 104 V CB 1.764 33.621 31.823 0.057 0.000 0.988 104 V HN 0.648 nan 8.190 nan 0.000 0.432 105 I N 4.676 125.279 120.570 0.055 0.000 2.410 105 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 105 I C -0.128 176.019 176.117 0.050 0.000 1.009 105 I CA -0.442 60.887 61.300 0.047 0.000 1.111 105 I CB 1.538 39.566 38.000 0.045 0.000 1.262 105 I HN 0.555 nan 8.210 nan 0.000 0.443 106 N N 3.286 122.019 118.700 0.056 0.000 2.476 106 N HA 0.474 5.214 4.740 -0.000 0.000 0.287 106 N C 0.055 175.616 175.510 0.084 0.000 1.262 106 N CA -0.503 52.592 53.050 0.076 0.000 0.980 106 N CB 0.871 39.422 38.487 0.107 0.000 1.163 106 N HN 0.658 nan 8.380 nan 0.000 0.592 107 A N 0.269 123.147 122.820 0.097 0.000 2.580 107 A HA -0.010 4.309 4.320 -0.000 0.000 0.244 107 A C 0.595 178.232 177.584 0.088 0.000 1.045 107 A CA 0.459 52.542 52.037 0.077 0.000 0.761 107 A CB -0.555 18.476 19.000 0.052 0.000 0.962 107 A HN 0.735 nan 8.150 nan 0.000 0.512 108 K N -0.513 119.921 120.400 0.057 0.000 3.426 108 K HA -0.243 4.076 4.320 -0.000 0.000 0.315 108 K C 0.579 177.204 176.600 0.042 0.000 1.293 108 K CA 0.794 57.110 56.287 0.048 0.000 0.955 108 K CB -2.321 30.211 32.500 0.052 0.000 1.238 108 K HN 1.351 nan 8.250 nan 0.000 0.441 109 A N 1.956 124.800 122.820 0.041 0.000 2.483 109 A HA 0.232 4.551 4.320 -0.000 0.000 0.238 109 A C 0.169 177.764 177.584 0.018 0.000 1.070 109 A CA 0.363 52.413 52.037 0.022 0.000 0.770 109 A CB 0.364 19.375 19.000 0.017 0.000 1.008 109 A HN 0.248 nan 8.150 nan 0.000 0.497 110 K N 1.944 122.350 120.400 0.010 0.000 2.323 110 K HA 0.517 4.837 4.320 -0.000 0.000 0.259 110 K C -1.264 175.337 176.600 0.001 0.000 0.947 110 K CA -0.615 55.676 56.287 0.007 0.000 0.819 110 K CB 0.754 33.255 32.500 0.003 0.000 1.109 110 K HN 0.552 nan 8.250 nan 0.000 0.429 111 I N 3.781 124.352 120.570 0.002 0.000 2.339 111 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 111 I C 0.388 176.487 176.117 -0.030 0.000 0.994 111 I CA -0.512 60.785 61.300 -0.007 0.000 1.191 111 I CB 1.165 39.171 38.000 0.010 0.000 1.343 111 I HN 0.711 nan 8.210 nan 0.000 0.458 112 E N 4.687 124.850 120.200 -0.061 0.000 2.322 112 E HA 0.258 4.608 4.350 -0.000 0.000 0.257 112 E C -0.004 176.473 176.600 -0.205 0.000 1.155 112 E CA -0.880 55.454 56.400 -0.110 0.000 0.936 112 E CB 1.226 30.859 29.700 -0.111 0.000 1.130 112 E HN 0.473 nan 8.360 nan 0.000 0.465 113 K N -0.626 119.588 120.400 -0.311 0.000 2.414 113 K HA 0.207 4.526 4.320 -0.000 0.000 0.272 113 K C 0.702 176.776 176.600 -0.876 0.000 0.993 113 K CA 0.275 56.274 56.287 -0.481 0.000 0.964 113 K CB 0.336 32.516 32.500 -0.533 0.000 0.925 113 K HN 0.674 nan 8.250 nan 0.000 0.487 114 G N 0.585 108.953 108.800 -0.720 0.000 2.168 114 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 114 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 114 G C 0.058 174.769 174.900 -0.314 0.000 0.977 114 G CA 0.142 44.807 45.100 -0.725 0.000 0.659 114 G HN 0.490 nan 8.290 nan 0.000 0.533 115 V N 0.995 120.785 119.914 -0.207 0.000 2.686 115 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 115 V C 0.965 177.097 176.094 0.063 0.000 1.055 115 V CA 0.064 62.340 62.300 -0.040 0.000 1.050 115 V CB 1.498 33.305 31.823 -0.026 0.000 0.984 115 V HN 0.307 nan 8.190 nan 0.000 0.482 116 I N 5.305 125.931 120.570 0.093 0.000 2.378 116 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 116 I C -0.573 175.649 176.117 0.175 0.000 0.992 116 I CA -0.317 61.046 61.300 0.104 0.000 1.154 116 I CB 1.428 39.343 38.000 -0.143 0.000 1.315 116 I HN 0.342 nan 8.210 nan 0.000 0.448 117 L N 6.304 127.624 121.223 0.161 0.000 2.313 117 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 117 L C 0.116 177.084 176.870 0.163 0.000 1.028 117 L CA -0.423 54.514 54.840 0.161 0.000 0.871 117 L CB 0.448 42.574 42.059 0.111 0.000 1.242 117 L HN 0.586 nan 8.230 nan 0.000 0.434 118 N N 0.892 119.723 118.700 0.218 0.000 2.364 118 N HA 0.213 4.952 4.740 -0.000 0.000 0.264 118 N C -0.147 175.440 175.510 0.128 0.000 1.263 118 N CA -0.239 52.936 53.050 0.209 0.000 0.959 118 N CB 0.984 39.672 38.487 0.335 0.000 1.204 118 N HN 0.362 nan 8.380 nan 0.000 0.550 119 T N 1.364 115.980 114.554 0.104 0.000 2.866 119 T HA 0.009 4.358 4.350 -0.000 0.000 0.293 119 T C 0.630 175.375 174.700 0.076 0.000 1.005 119 T CA 0.515 62.652 62.100 0.061 0.000 1.162 119 T CB -0.126 68.768 68.868 0.043 0.000 0.968 119 T HN 0.525 nan 8.240 nan 0.000 0.530 120 S N 0.819 116.574 115.700 0.092 0.000 3.380 120 S HA -0.199 4.271 4.470 -0.000 0.000 0.300 120 S C 0.814 175.457 174.600 0.071 0.000 1.255 120 S CA 0.789 59.053 58.200 0.105 0.000 0.963 120 S CB -1.959 61.301 63.200 0.101 0.000 1.106 120 S HN 1.139 nan 8.310 nan 0.000 0.629 121 S N -0.086 115.655 115.700 0.069 0.000 2.593 121 S HA 0.638 5.108 4.470 -0.000 0.000 0.269 121 S C 0.038 174.667 174.600 0.049 0.000 1.334 121 S CA -0.519 57.712 58.200 0.051 0.000 1.015 121 S CB 1.557 64.793 63.200 0.060 0.000 0.912 121 S HN 0.445 nan 8.310 nan 0.000 0.541 122 V N 2.199 122.132 119.914 0.031 0.000 2.623 122 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 122 V C -1.021 175.081 176.094 0.014 0.000 1.054 122 V CA -0.746 61.570 62.300 0.027 0.000 0.882 122 V CB 1.674 33.509 31.823 0.020 0.000 1.002 122 V HN 0.822 nan 8.190 nan 0.000 0.424 123 I N 4.060 124.640 120.570 0.017 0.000 2.359 123 I HA 0.459 4.629 4.170 -0.000 0.000 0.284 123 I C 0.550 176.662 176.117 -0.008 0.000 1.018 123 I CA -0.564 60.736 61.300 0.002 0.000 1.173 123 I CB 1.184 39.192 38.000 0.014 0.000 1.326 123 I HN 0.588 nan 8.210 nan 0.000 0.462 124 E N 3.621 123.793 120.200 -0.046 0.000 2.397 124 E HA 0.089 4.438 4.350 -0.000 0.000 0.254 124 E C -0.082 176.456 176.600 -0.104 0.000 1.231 124 E CA -0.369 55.989 56.400 -0.069 0.000 0.954 124 E CB 0.523 30.142 29.700 -0.136 0.000 1.024 124 E HN 0.582 nan 8.360 nan 0.000 0.481 125 H N -0.356 118.718 119.070 0.006 0.000 3.064 125 H HA 0.000 4.556 4.556 -0.000 0.000 0.329 125 H C -0.000 175.331 175.328 0.004 0.000 1.020 125 H CA 0.833 56.884 56.048 0.006 0.000 1.402 125 H CB 0.027 29.792 29.762 0.004 0.000 1.379 125 H HN 0.547 nan 8.280 nan 0.000 0.594 126 E N -0.760 119.472 120.200 0.054 0.000 3.628 126 E HA -0.268 4.082 4.350 -0.000 0.000 0.309 126 E C -0.431 176.151 176.600 -0.031 0.000 0.839 126 E CA 0.575 56.993 56.400 0.029 0.000 1.123 126 E CB -1.766 27.986 29.700 0.087 0.000 1.568 126 E HN 0.637 nan 8.360 nan 0.000 0.440 127 C N 0.381 119.647 119.300 -0.056 0.000 2.656 127 C HA 0.343 4.803 4.460 -0.000 0.000 0.391 127 C C 0.909 175.887 174.990 -0.020 0.000 1.300 127 C CA -0.447 58.541 59.018 -0.049 0.000 2.302 127 C CB 0.510 28.218 27.740 -0.054 0.000 2.655 127 C HN 0.183 nan 8.230 nan 0.000 0.656 128 V N 4.574 124.477 119.914 -0.018 0.000 2.409 128 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 128 V C -0.449 175.641 176.094 -0.007 0.000 1.017 128 V CA -0.258 62.037 62.300 -0.009 0.000 0.841 128 V CB 1.180 32.999 31.823 -0.006 0.000 1.003 128 V HN 0.577 nan 8.190 nan 0.000 0.426 129 I N 4.584 125.151 120.570 -0.004 0.000 2.306 129 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 129 I C 1.088 177.200 176.117 -0.007 0.000 1.036 129 I CA -0.118 61.183 61.300 0.002 0.000 1.221 129 I CB 0.994 39.000 38.000 0.010 0.000 1.385 129 I HN 0.658 nan 8.210 nan 0.000 0.472 130 G N 5.574 114.376 108.800 0.004 0.000 2.544 130 G HA2 0.195 4.155 3.960 -0.000 0.000 0.242 130 G HA3 0.195 4.155 3.960 -0.000 0.000 0.242 130 G C 0.223 175.109 174.900 -0.024 0.000 1.247 130 G CA -0.492 44.608 45.100 -0.001 0.000 0.840 130 G HN 0.763 nan 8.290 nan 0.000 0.578 131 E N -0.134 120.029 120.200 -0.061 0.000 2.502 131 E HA 0.022 4.371 4.350 -0.000 0.000 0.261 131 E C -0.590 175.974 176.600 -0.061 0.000 0.974 131 E CA -0.317 55.959 56.400 -0.206 0.000 0.936 131 E CB -0.029 29.547 29.700 -0.206 0.000 0.926 131 E HN 0.471 nan 8.360 nan 0.000 0.459 132 F N 0.076 119.982 119.950 -0.073 0.000 3.034 132 F HA -0.295 4.232 4.527 -0.000 0.000 0.286 132 F C 0.651 176.465 175.800 0.023 0.000 0.804 132 F CA 1.135 59.104 58.000 -0.051 0.000 1.161 132 F CB -2.479 36.472 39.000 -0.081 0.000 1.317 132 F HN 0.563 nan 8.300 nan 0.000 0.453 133 S N -0.962 114.821 115.700 0.138 0.000 2.632 133 S HA 0.501 4.970 4.470 -0.000 0.000 0.267 133 S C -0.340 174.409 174.600 0.250 0.000 1.276 133 S CA -0.375 57.935 58.200 0.183 0.000 0.998 133 S CB 1.848 65.126 63.200 0.131 0.000 0.953 133 S HN 0.489 nan 8.310 nan 0.000 0.547 134 H N 0.070 119.256 119.070 0.193 0.000 2.970 134 H HA 0.506 5.061 4.556 -0.000 0.000 0.315 134 H C -1.639 173.778 175.328 0.147 0.000 0.992 134 H CA -0.951 55.232 56.048 0.225 0.000 1.363 134 H CB 1.063 31.045 29.762 0.367 0.000 1.532 134 H HN 0.503 nan 8.280 nan 0.000 0.514 135 V N 5.095 125.185 119.914 0.293 0.000 2.353 135 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 135 V C 0.546 176.695 176.094 0.092 0.000 1.049 135 V CA -0.164 62.182 62.300 0.077 0.000 0.896 135 V CB 0.679 32.549 31.823 0.078 0.000 1.025 135 V HN 0.754 nan 8.190 nan 0.000 0.475 136 S N 3.451 119.037 115.700 -0.190 0.000 2.640 136 S HA 0.347 4.816 4.470 -0.000 0.000 0.262 136 S C 0.319 174.921 174.600 0.002 0.000 1.232 136 S CA -0.541 57.562 58.200 -0.162 0.000 0.988 136 S CB 1.191 64.181 63.200 -0.350 0.000 1.034 136 S HN 0.486 nan 8.310 nan 0.000 0.569 137 V N 1.827 121.770 119.914 0.050 0.000 2.584 137 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 137 V C 1.512 177.618 176.094 0.019 0.000 1.035 137 V CA 1.389 63.724 62.300 0.059 0.000 1.172 137 V CB -0.420 31.445 31.823 0.069 0.000 0.896 137 V HN 1.224 nan 8.190 nan 0.000 0.486 138 G N 3.821 112.638 108.800 0.029 0.000 2.175 138 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.265 138 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.265 138 G C 0.432 175.329 174.900 -0.006 0.000 0.979 138 G CA 0.301 45.410 45.100 0.015 0.000 0.663 138 G HN 1.581 nan 8.290 nan 0.000 0.533 139 A N -0.295 122.513 122.820 -0.020 0.000 2.371 139 A HA 0.686 5.006 4.320 -0.000 0.000 0.257 139 A C 0.451 178.022 177.584 -0.023 0.000 1.089 139 A CA 0.373 52.384 52.037 -0.044 0.000 0.794 139 A CB 0.517 19.464 19.000 -0.088 0.000 1.029 139 A HN 0.455 nan 8.150 nan 0.000 0.488 140 K N 1.010 121.393 120.400 -0.028 0.000 2.482 140 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 140 K C -1.733 174.849 176.600 -0.030 0.000 0.936 140 K CA -0.428 55.847 56.287 -0.019 0.000 0.791 140 K CB 2.025 34.517 32.500 -0.014 0.000 1.213 140 K HN 0.637 nan 8.250 nan 0.000 0.428 141 C N 2.632 121.913 119.300 -0.030 0.000 2.303 141 C HA 0.618 5.078 4.460 -0.000 0.000 0.326 141 C C 0.970 175.925 174.990 -0.060 0.000 1.285 141 C CA -0.585 58.406 59.018 -0.045 0.000 1.675 141 C CB 0.309 28.024 27.740 -0.043 0.000 2.289 141 C HN 0.957 nan 8.230 nan 0.000 0.512 142 A N 2.905 125.685 122.820 -0.067 0.000 2.262 142 A HA 0.643 4.963 4.320 -0.000 0.000 0.273 142 A C 0.861 178.344 177.584 -0.168 0.000 1.202 142 A CA 0.286 52.271 52.037 -0.086 0.000 0.811 142 A CB -0.391 18.574 19.000 -0.059 0.000 1.159 142 A HN 1.186 nan 8.150 nan 0.000 0.505 143 G N -1.175 107.469 108.800 -0.260 0.000 2.414 143 G HA2 0.312 4.272 3.960 -0.000 0.000 0.236 143 G HA3 0.312 4.272 3.960 -0.000 0.000 0.236 143 G C 0.439 175.165 174.900 -0.291 0.000 1.293 143 G CA 0.855 45.610 45.100 -0.574 0.000 0.869 143 G HN 1.540 nan 8.290 nan 0.000 0.556 144 N N -0.659 117.883 118.700 -0.264 0.000 2.741 144 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 144 N C 0.012 175.475 175.510 -0.079 0.000 1.115 144 N CA 0.919 53.904 53.050 -0.110 0.000 0.724 144 N CB -1.093 37.364 38.487 -0.051 0.000 1.090 144 N HN 0.401 nan 8.380 nan 0.000 0.558 145 V N 0.773 120.633 119.914 -0.090 0.000 2.546 145 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 145 V C 0.390 176.457 176.094 -0.044 0.000 1.050 145 V CA -0.187 62.075 62.300 -0.063 0.000 0.981 145 V CB 1.638 33.422 31.823 -0.066 0.000 0.990 145 V HN 0.054 nan 8.190 nan 0.000 0.474 146 K N 5.250 125.631 120.400 -0.032 0.000 2.367 146 K HA 0.522 4.841 4.320 -0.000 0.000 0.263 146 K C -0.875 175.719 176.600 -0.010 0.000 1.000 146 K CA -0.617 55.659 56.287 -0.018 0.000 0.891 146 K CB 1.454 33.946 32.500 -0.013 0.000 1.117 146 K HN 0.322 nan 8.250 nan 0.000 0.443 147 I N 2.223 122.792 120.570 -0.002 0.000 2.331 147 I HA 0.243 4.412 4.170 -0.000 0.000 0.292 147 I C 1.266 177.399 176.117 0.026 0.000 0.998 147 I CA -0.523 60.785 61.300 0.014 0.000 1.267 147 I CB 0.823 38.834 38.000 0.018 0.000 1.386 147 I HN 0.563 nan 8.210 nan 0.000 0.476 148 G N 6.010 114.833 108.800 0.039 0.000 2.651 148 G HA2 0.214 4.174 3.960 -0.000 0.000 0.260 148 G HA3 0.214 4.174 3.960 -0.000 0.000 0.260 148 G C -0.012 174.923 174.900 0.060 0.000 1.216 148 G CA -0.646 44.481 45.100 0.046 0.000 0.913 148 G HN 0.579 nan 8.290 nan 0.000 0.535 149 K N 0.140 120.578 120.400 0.063 0.000 2.414 149 K HA 0.037 4.357 4.320 -0.000 0.000 0.272 149 K C 0.515 177.179 176.600 0.107 0.000 0.993 149 K CA 0.795 57.134 56.287 0.087 0.000 0.964 149 K CB 0.265 32.819 32.500 0.091 0.000 0.925 149 K HN 0.719 nan 8.250 nan 0.000 0.487 150 N N -1.248 117.540 118.700 0.147 0.000 2.828 150 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 150 N C -0.601 174.998 175.510 0.147 0.000 1.044 150 N CA 0.334 53.471 53.050 0.144 0.000 0.851 150 N CB -1.668 36.872 38.487 0.089 0.000 1.136 150 N HN 0.422 nan 8.380 nan 0.000 0.572 151 C N 0.505 119.896 119.300 0.152 0.000 2.595 151 C HA 0.487 4.947 4.460 -0.000 0.000 0.384 151 C C 0.434 175.578 174.990 0.257 0.000 1.289 151 C CA -0.249 58.871 59.018 0.169 0.000 2.372 151 C CB -0.218 27.596 27.740 0.123 0.000 2.593 151 C HN 0.327 nan 8.230 nan 0.000 0.639 152 F N 2.640 122.621 119.950 0.052 0.000 2.539 152 F HA 0.648 5.175 4.527 -0.001 0.000 0.328 152 F C -1.184 174.611 175.800 -0.008 0.000 1.148 152 F CA -1.036 56.974 58.000 0.016 0.000 0.940 152 F CB 0.604 39.606 39.000 0.004 0.000 1.194 152 F HN 0.259 nan 8.300 nan 0.000 0.438 153 L N 6.192 127.084 121.223 -0.551 0.000 2.280 153 L HA 0.620 4.959 4.340 -0.000 0.000 0.287 153 L C 0.727 177.090 176.870 -0.845 0.000 1.023 153 L CA -0.395 54.142 54.840 -0.504 0.000 0.819 153 L CB 1.114 43.028 42.059 -0.242 0.000 1.212 153 L HN 0.740 nan 8.230 nan 0.000 0.420 154 G N 2.640 111.007 108.800 -0.721 0.000 2.651 154 G HA2 0.283 4.243 3.960 -0.000 0.000 0.260 154 G HA3 0.283 4.243 3.960 -0.000 0.000 0.260 154 G C 0.044 174.754 174.900 -0.318 0.000 1.216 154 G CA -0.667 44.069 45.100 -0.606 0.000 0.913 154 G HN 0.680 nan 8.290 nan 0.000 0.535 155 I N -0.178 120.282 120.570 -0.182 0.000 2.826 155 I HA -0.091 4.078 4.170 -0.000 0.000 0.295 155 I C 0.814 176.888 176.117 -0.071 0.000 1.213 155 I CA 0.546 61.792 61.300 -0.090 0.000 1.436 155 I CB 0.064 38.049 38.000 -0.025 0.000 1.348 155 I HN 0.754 nan 8.210 nan 0.000 0.570 156 N N 3.124 121.791 118.700 -0.055 0.000 2.741 156 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 156 N C -0.197 175.284 175.510 -0.048 0.000 1.112 156 N CA 1.152 54.179 53.050 -0.039 0.000 0.750 156 N CB -0.798 37.676 38.487 -0.022 0.000 1.119 156 N HN 0.826 nan 8.380 nan 0.000 0.561 157 S N -0.885 114.770 115.700 -0.075 0.000 2.624 157 S HA 0.710 5.180 4.470 -0.000 0.000 0.263 157 S C 0.692 175.258 174.600 -0.057 0.000 1.287 157 S CA -0.099 58.059 58.200 -0.071 0.000 0.990 157 S CB 1.919 65.057 63.200 -0.103 0.000 0.950 157 S HN 0.769 nan 8.310 nan 0.000 0.561 158 C N -0.973 118.299 119.300 -0.048 0.000 3.239 158 C HA 0.858 5.317 4.460 -0.000 0.000 0.317 158 C C -1.040 173.923 174.990 -0.046 0.000 1.310 158 C CA -0.809 58.183 59.018 -0.043 0.000 1.371 158 C CB 0.547 28.267 27.740 -0.033 0.000 1.714 158 C HN 0.784 nan 8.230 nan 0.000 0.473 159 V N 2.363 122.249 119.914 -0.047 0.000 2.577 159 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 159 V C -0.176 175.887 176.094 -0.051 0.000 1.042 159 V CA -0.281 61.986 62.300 -0.055 0.000 0.872 159 V CB 1.296 33.084 31.823 -0.058 0.000 0.998 159 V HN 0.877 nan 8.190 nan 0.000 0.423 160 L N 6.648 127.840 121.223 -0.051 0.000 2.476 160 L HA 0.369 4.708 4.340 -0.000 0.000 0.264 160 L C -2.053 174.788 176.870 -0.048 0.000 1.224 160 L CA -0.990 53.824 54.840 -0.044 0.000 0.821 160 L CB -0.125 41.910 42.059 -0.039 0.000 1.101 160 L HN 0.424 nan 8.230 nan 0.000 0.488 161 P HA 0.089 nan 4.420 nan 0.000 0.267 161 P C -0.218 177.056 177.300 -0.044 0.000 1.200 161 P CA 0.327 63.398 63.100 -0.047 0.000 0.772 161 P CB 0.198 31.884 31.700 -0.024 0.000 0.855 162 N N -2.012 116.658 118.700 -0.050 0.000 2.955 162 N HA -0.187 4.553 4.740 -0.000 0.000 0.230 162 N C -0.378 175.108 175.510 -0.040 0.000 0.891 162 N CA 0.250 53.277 53.050 -0.037 0.000 1.002 162 N CB -1.714 36.759 38.487 -0.023 0.000 1.063 162 N HN 0.284 nan 8.380 nan 0.000 0.601 163 L N 0.827 122.020 121.223 -0.050 0.000 2.453 163 L HA 0.437 4.776 4.340 -0.000 0.000 0.261 163 L C 0.343 177.181 176.870 -0.053 0.000 1.179 163 L CA 0.006 54.812 54.840 -0.057 0.000 0.813 163 L CB 0.993 43.009 42.059 -0.073 0.000 1.110 163 L HN 0.025 nan 8.230 nan 0.000 0.466 164 S N 1.877 117.544 115.700 -0.055 0.000 2.521 164 S HA 0.564 5.034 4.470 -0.000 0.000 0.295 164 S C -0.894 173.675 174.600 -0.052 0.000 1.098 164 S CA -0.533 57.642 58.200 -0.041 0.000 0.999 164 S CB 2.071 65.255 63.200 -0.026 0.000 1.034 164 S HN 0.344 nan 8.310 nan 0.000 0.483 165 L N 3.393 124.599 121.223 -0.029 0.000 2.287 165 L HA 0.779 5.119 4.340 -0.000 0.000 0.287 165 L C 0.198 177.092 176.870 0.039 0.000 1.022 165 L CA -0.288 54.548 54.840 -0.006 0.000 0.814 165 L CB 0.722 42.788 42.059 0.012 0.000 1.217 165 L HN 0.800 nan 8.230 nan 0.000 0.420 166 A N 3.504 126.364 122.820 0.065 0.000 2.425 166 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 166 A C -0.213 177.423 177.584 0.086 0.000 1.077 166 A CA -0.475 51.605 52.037 0.072 0.000 0.781 166 A CB -0.126 18.925 19.000 0.085 0.000 1.020 166 A HN 0.770 nan 8.150 nan 0.000 0.494 167 D N 1.180 121.620 120.400 0.067 0.000 2.548 167 D HA 0.107 4.747 4.640 -0.000 0.000 0.231 167 D C 0.224 176.569 176.300 0.075 0.000 1.142 167 D CA 1.415 55.455 54.000 0.067 0.000 0.866 167 D CB 0.223 41.055 40.800 0.053 0.000 1.190 167 D HN 0.551 nan 8.370 nan 0.000 0.469 168 D N -0.518 119.930 120.400 0.078 0.000 3.028 168 D HA -0.162 4.477 4.640 -0.000 0.000 0.207 168 D C -0.333 176.016 176.300 0.082 0.000 1.100 168 D CA 0.813 54.855 54.000 0.070 0.000 0.995 168 D CB -1.260 39.565 40.800 0.042 0.000 1.108 168 D HN 0.229 nan 8.370 nan 0.000 0.421 169 S N -0.236 115.534 115.700 0.116 0.000 2.603 169 S HA 0.557 5.026 4.470 -0.000 0.000 0.268 169 S C 0.742 175.432 174.600 0.151 0.000 1.317 169 S CA -0.238 58.049 58.200 0.145 0.000 1.012 169 S CB 1.460 64.827 63.200 0.278 0.000 0.926 169 S HN 0.145 nan 8.310 nan 0.000 0.539 170 I N 2.210 122.851 120.570 0.118 0.000 2.436 170 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 170 I C -1.128 175.074 176.117 0.141 0.000 1.010 170 I CA -0.707 60.680 61.300 0.145 0.000 1.098 170 I CB 1.651 39.738 38.000 0.144 0.000 1.266 170 I HN 0.315 nan 8.210 nan 0.000 0.434 171 L N 6.449 127.725 121.223 0.089 0.000 2.280 171 L HA 0.646 4.985 4.340 -0.000 0.000 0.287 171 L C 0.539 177.390 176.870 -0.032 0.000 1.023 171 L CA 0.096 54.982 54.840 0.076 0.000 0.819 171 L CB 1.086 43.158 42.059 0.022 0.000 1.212 171 L HN 0.643 nan 8.230 nan 0.000 0.420 172 G N 3.205 112.014 108.800 0.015 0.000 2.664 172 G HA2 0.358 4.318 3.960 -0.000 0.000 0.242 172 G HA3 0.358 4.318 3.960 -0.000 0.000 0.242 172 G C 0.239 175.107 174.900 -0.053 0.000 1.225 172 G CA -0.173 44.923 45.100 -0.006 0.000 0.849 172 G HN 0.997 nan 8.290 nan 0.000 0.581 173 G N -1.354 107.420 108.800 -0.044 0.000 2.321 173 G HA2 0.500 4.460 3.960 -0.000 0.000 0.237 173 G HA3 0.500 4.460 3.960 -0.000 0.000 0.237 173 G C 1.307 176.189 174.900 -0.029 0.000 1.282 173 G CA 0.679 45.748 45.100 -0.051 0.000 0.886 173 G HN 2.022 nan 8.290 nan 0.000 0.528 174 G N 0.538 109.317 108.800 -0.036 0.000 2.184 174 G HA2 0.109 4.068 3.960 -0.000 0.000 0.264 174 G HA3 0.109 4.068 3.960 -0.000 0.000 0.264 174 G C 0.736 175.627 174.900 -0.016 0.000 0.975 174 G CA 0.762 45.850 45.100 -0.020 0.000 0.642 174 G HN 1.962 nan 8.290 nan 0.000 0.536 175 A N -0.226 122.583 122.820 -0.017 0.000 2.371 175 A HA 0.709 5.029 4.320 -0.000 0.000 0.257 175 A C 0.500 178.077 177.584 -0.013 0.000 1.089 175 A CA 0.986 53.022 52.037 -0.002 0.000 0.794 175 A CB 0.634 19.647 19.000 0.022 0.000 1.029 175 A HN 0.743 nan 8.150 nan 0.000 0.488 176 T N 2.768 117.316 114.554 -0.009 0.000 2.809 176 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 176 T C -0.545 174.135 174.700 -0.032 0.000 1.015 176 T CA -0.195 61.892 62.100 -0.022 0.000 0.954 176 T CB 0.549 69.405 68.868 -0.019 0.000 0.950 176 T HN 0.497 nan 8.240 nan 0.000 0.450 177 L N 6.305 127.498 121.223 -0.052 0.000 2.325 177 L HA 0.343 4.682 4.340 -0.000 0.000 0.284 177 L C 1.074 177.895 176.870 -0.082 0.000 1.089 177 L CA 0.263 55.049 54.840 -0.090 0.000 0.836 177 L CB 0.469 42.458 42.059 -0.118 0.000 1.184 177 L HN 0.562 nan 8.230 nan 0.000 0.444 178 V N 1.290 121.155 119.914 -0.081 0.000 3.523 178 V HA 0.432 4.552 4.120 -0.000 0.000 0.255 178 V C 0.623 176.675 176.094 -0.070 0.000 1.226 178 V CA 0.271 62.534 62.300 -0.062 0.000 1.092 178 V CB -0.231 31.567 31.823 -0.042 0.000 0.817 178 V HN 0.612 nan 8.190 nan 0.000 0.458 179 K N 1.119 121.460 120.400 -0.097 0.000 2.480 179 K HA 0.485 4.805 4.320 -0.000 0.000 0.258 179 K C -1.269 175.247 176.600 -0.140 0.000 0.990 179 K CA -0.830 55.399 56.287 -0.097 0.000 0.857 179 K CB 1.393 33.847 32.500 -0.077 0.000 1.384 179 K HN 0.104 nan 8.250 nan 0.000 0.446 180 N N 2.263 120.896 118.700 -0.112 0.000 2.492 180 N HA 0.035 4.775 4.740 -0.000 0.000 0.262 180 N C 0.112 175.532 175.510 -0.149 0.000 1.202 180 N CA 0.119 53.091 53.050 -0.130 0.000 0.926 180 N CB 0.591 39.030 38.487 -0.080 0.000 1.078 180 N HN 0.264 nan 8.380 nan 0.000 0.454 185 G N 0.386 109.160 108.800 -0.043 0.000 2.349 185 G HA2 0.441 4.400 3.960 -0.000 0.000 0.294 185 G HA3 0.441 4.400 3.960 -0.000 0.000 0.294 185 G C -1.906 172.493 174.900 -0.835 0.000 1.380 185 G CA -0.638 44.136 45.100 -0.543 0.000 0.811 185 G HN 0.431 nan 8.290 nan 0.000 0.519 186 V N 0.590 120.008 119.914 -0.828 0.000 2.370 186 V HA 0.653 4.773 4.120 -0.000 0.000 0.283 186 V C -1.028 174.625 176.094 -0.734 0.000 1.023 186 V CA -0.416 61.550 62.300 -0.555 0.000 0.857 186 V CB 0.637 32.318 31.823 -0.237 0.000 0.985 186 V HN 0.478 nan 8.190 nan 0.000 0.443 187 F N 4.615 124.571 119.950 0.010 0.000 2.467 187 F HA 0.766 5.293 4.527 -0.000 0.000 0.336 187 F C 0.053 175.849 175.800 -0.006 0.000 1.123 187 F CA -0.931 57.069 58.000 0.000 0.000 0.964 187 F CB 2.056 41.053 39.000 -0.005 0.000 1.136 187 F HN 0.382 nan 8.300 nan 0.000 0.447 188 V N 0.140 120.141 119.914 0.145 0.000 2.962 188 V HA 1.075 5.195 4.120 -0.000 0.000 0.313 188 V C -0.088 176.046 176.094 0.067 0.000 1.099 188 V CA -0.545 61.801 62.300 0.077 0.000 0.971 188 V CB 1.111 32.957 31.823 0.038 0.000 1.028 188 V HN 1.438 nan 8.190 nan 0.000 0.430 189 G N 1.098 109.922 108.800 0.041 0.000 2.631 189 G HA2 0.181 4.141 3.960 -0.000 0.000 0.504 189 G HA3 0.181 4.141 3.960 -0.000 0.000 0.504 189 G C -1.012 173.900 174.900 0.020 0.000 1.306 189 G CA -0.309 44.808 45.100 0.028 0.000 0.897 189 G HN 1.865 nan 8.290 nan 0.000 0.520 190 V N 2.823 122.745 119.914 0.013 0.000 2.385 190 V HA 0.533 4.652 4.120 -0.000 0.000 0.277 190 V C -1.289 174.807 176.094 0.005 0.000 1.012 190 V CA -0.584 61.719 62.300 0.005 0.000 0.832 190 V CB 1.005 32.828 31.823 0.000 0.000 1.028 190 V HN 0.923 nan 8.190 nan 0.000 0.436 191 P HA 0.556 nan 4.420 nan 0.000 0.276 191 P C -0.301 177.007 177.300 0.014 0.000 1.244 191 P CA -0.347 62.752 63.100 -0.001 0.000 0.801 191 P CB 1.311 33.006 31.700 -0.008 0.000 1.006 192 A N 2.362 125.190 122.820 0.013 0.000 2.492 192 A HA 0.404 4.724 4.320 -0.000 0.000 0.254 192 A C 0.539 178.179 177.584 0.093 0.000 1.091 192 A CA -0.072 52.001 52.037 0.060 0.000 0.768 192 A CB -0.322 18.716 19.000 0.063 0.000 1.028 192 A HN 0.634 nan 8.150 nan 0.000 0.498 193 K N 2.352 122.843 120.400 0.152 0.000 2.444 193 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 193 K C -0.365 176.392 176.600 0.261 0.000 0.993 193 K CA -1.061 55.351 56.287 0.207 0.000 0.847 193 K CB 1.557 34.123 32.500 0.109 0.000 1.340 193 K HN 0.561 nan 8.250 nan 0.000 0.446 194 R N 1.677 122.347 120.500 0.283 0.000 2.494 194 R HA -0.049 4.291 4.340 -0.000 0.000 0.291 194 R C 0.315 176.613 176.300 -0.002 0.000 0.953 194 R CA 0.187 56.331 56.100 0.074 0.000 1.098 194 R CB 0.276 30.616 30.300 0.066 0.000 0.911 194 R HN 0.695 nan 8.270 nan 0.000 0.407 195 M N 0.000 119.551 119.600 -0.081 0.000 2.572 195 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 195 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 195 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411