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 1kz4_1_D DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SYELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVILGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.341 176.300 0.068 0.000 2.045 12 D CA 0.000 54.020 54.000 0.034 0.000 0.868 12 D CB 0.000 40.819 40.800 0.032 0.000 0.688 13 L N 2.243 123.548 121.223 0.137 0.000 2.264 13 L HA 0.365 4.705 4.340 -0.000 0.000 0.287 13 L C -0.228 176.779 176.870 0.229 0.000 1.039 13 L CA -0.322 54.615 54.840 0.162 0.000 0.829 13 L CB 0.848 42.992 42.059 0.143 0.000 1.211 13 L HN -0.378 nan 8.230 nan 0.000 0.427 14 K N 2.766 123.240 120.400 0.124 0.000 2.182 14 K HA 0.597 4.917 4.320 -0.000 0.000 0.262 14 K C 0.243 176.892 176.600 0.082 0.000 0.957 14 K CA -0.484 55.868 56.287 0.110 0.000 0.842 14 K CB 2.177 34.714 32.500 0.062 0.000 1.099 14 K HN 0.664 nan 8.250 nan 0.000 0.438 15 G N 3.517 112.368 108.800 0.085 0.000 4.370 15 G HA2 0.185 4.145 3.960 -0.000 0.000 0.295 15 G HA3 0.185 4.145 3.960 -0.000 0.000 0.295 15 G C -1.635 173.295 174.900 0.051 0.000 1.312 15 G CA -0.830 44.302 45.100 0.054 0.000 0.845 15 G HN 0.252 nan 8.290 nan 0.000 0.531 16 P HA -0.055 nan 4.420 nan 0.000 0.223 16 P C 0.698 178.017 177.300 0.032 0.000 1.151 16 P CA 0.952 64.075 63.100 0.038 0.000 0.787 16 P CB 0.718 32.436 31.700 0.031 0.000 0.788 17 E N -0.727 119.490 120.200 0.028 0.000 2.476 17 E HA 0.184 4.534 4.350 -0.000 0.000 0.196 17 E C 0.469 177.084 176.600 0.025 0.000 1.029 17 E CA -0.325 56.089 56.400 0.023 0.000 0.896 17 E CB 0.092 29.802 29.700 0.016 0.000 1.012 17 E HN 0.311 nan 8.360 nan 0.000 0.475 18 L N 1.259 122.502 121.223 0.034 0.000 2.395 18 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 18 L C 0.273 177.178 176.870 0.057 0.000 1.133 18 L CA -0.142 54.722 54.840 0.040 0.000 0.812 18 L CB 0.747 42.828 42.059 0.037 0.000 1.125 18 L HN -0.142 nan 8.230 nan 0.000 0.452 19 R N 3.477 124.023 120.500 0.078 0.000 2.337 19 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 19 R C -0.995 175.431 176.300 0.209 0.000 0.954 19 R CA -0.528 55.652 56.100 0.133 0.000 0.840 19 R CB 1.256 31.613 30.300 0.095 0.000 1.164 19 R HN 0.361 nan 8.270 nan 0.000 0.472 20 I N 3.898 124.568 120.570 0.166 0.000 2.460 20 I HA 0.356 4.526 4.170 -0.000 0.000 0.298 20 I C -0.400 175.718 176.117 0.002 0.000 0.989 20 I CA -1.126 60.229 61.300 0.093 0.000 1.173 20 I CB 1.466 39.495 38.000 0.049 0.000 1.338 20 I HN 0.410 nan 8.210 nan 0.000 0.456 21 L N 7.085 128.185 121.223 -0.205 0.000 2.341 21 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 21 L C -0.930 175.808 176.870 -0.219 0.000 1.005 21 L CA -0.087 54.488 54.840 -0.442 0.000 0.818 21 L CB 1.266 42.684 42.059 -1.069 0.000 1.259 21 L HN 0.391 nan 8.230 nan 0.000 0.418 22 I N 5.822 126.313 120.570 -0.132 0.000 2.389 22 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 22 I C -1.001 175.094 176.117 -0.037 0.000 0.999 22 I CA -0.841 60.435 61.300 -0.040 0.000 1.129 22 I CB 1.947 39.974 38.000 0.046 0.000 1.288 22 I HN 0.281 nan 8.210 nan 0.000 0.444 23 V N 5.914 125.801 119.914 -0.045 0.000 2.444 23 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 23 V C -0.740 175.351 176.094 -0.005 0.000 1.022 23 V CA -0.633 61.623 62.300 -0.074 0.000 0.850 23 V CB 1.408 33.169 31.823 -0.103 0.000 0.992 23 V HN 0.842 nan 8.190 nan 0.000 0.426 24 H N 2.607 121.677 119.070 0.001 0.000 2.690 24 H HA 0.900 5.455 4.556 -0.000 0.000 0.368 24 H C -0.223 175.132 175.328 0.046 0.000 1.150 24 H CA -0.360 55.704 56.048 0.026 0.000 1.174 24 H CB 1.577 31.368 29.762 0.048 0.000 1.684 24 H HN 0.766 nan 8.280 nan 0.000 0.538 25 A N 2.219 125.156 122.820 0.194 0.000 2.332 25 A HA 0.335 4.655 4.320 -0.000 0.000 0.258 25 A C 0.809 178.588 177.584 0.326 0.000 1.087 25 A CA -0.729 51.417 52.037 0.181 0.000 0.802 25 A CB 0.376 19.489 19.000 0.189 0.000 1.042 25 A HN 0.924 nan 8.150 nan 0.000 0.489 26 R N -0.491 120.164 120.500 0.260 0.000 2.362 26 R HA 0.026 4.366 4.340 -0.000 0.000 0.227 26 R C -0.697 175.730 176.300 0.212 0.000 0.905 26 R CA -0.239 56.011 56.100 0.250 0.000 1.067 26 R CB 0.253 30.656 30.300 0.173 0.000 1.078 26 R HN 0.758 nan 8.270 nan 0.000 0.516 27 W N 2.518 123.878 121.300 0.100 0.000 2.253 27 W HA 0.022 4.682 4.660 -0.000 0.000 0.322 27 W C 0.338 176.905 176.519 0.079 0.000 1.342 27 W CA 0.880 58.274 57.345 0.082 0.000 1.218 27 W CB 0.195 29.706 29.460 0.086 0.000 1.205 27 W HN 0.212 nan 8.180 nan 0.000 0.551 28 N N 4.487 123.041 118.700 -0.242 0.000 2.621 28 N HA -0.240 4.500 4.740 -0.000 0.000 0.269 28 N C 0.309 175.808 175.510 -0.018 0.000 1.154 28 N CA 0.109 53.079 53.050 -0.133 0.000 0.696 28 N CB -0.606 37.965 38.487 0.141 0.000 0.878 28 N HN 0.632 nan 8.380 nan 0.000 0.550 29 L N 1.116 122.299 121.223 -0.067 0.000 2.395 29 L HA -0.101 4.239 4.340 -0.000 0.000 0.218 29 L C 2.107 178.957 176.870 -0.033 0.000 1.130 29 L CA 0.585 55.406 54.840 -0.033 0.000 0.826 29 L CB -0.187 41.848 42.059 -0.040 0.000 0.941 29 L HN 0.499 nan 8.230 nan 0.000 0.451 30 Q N 0.274 120.051 119.800 -0.039 0.000 2.234 30 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 30 Q C 2.184 178.179 176.000 -0.010 0.000 0.980 30 Q CA 1.771 57.558 55.803 -0.027 0.000 0.869 30 Q CB -0.289 28.433 28.738 -0.028 0.000 0.912 30 Q HN 0.524 nan 8.270 nan 0.000 0.436 31 A N -0.543 122.282 122.820 0.009 0.000 1.993 31 A HA 0.081 4.401 4.320 -0.000 0.000 0.207 31 A C 1.738 179.339 177.584 0.030 0.000 1.224 31 A CA 0.044 52.098 52.037 0.028 0.000 0.749 31 A CB 0.107 19.144 19.000 0.062 0.000 0.884 31 A HN 0.179 nan 8.150 nan 0.000 0.467 32 I N 1.055 121.643 120.570 0.030 0.000 2.127 32 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 32 I C 2.296 178.378 176.117 -0.059 0.000 1.075 32 I CA 1.643 62.948 61.300 0.009 0.000 1.334 32 I CB -1.637 36.356 38.000 -0.012 0.000 1.040 32 I HN 0.457 nan 8.210 nan 0.000 0.405 33 E N 0.653 120.805 120.200 -0.081 0.000 2.048 33 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 33 E C -0.213 176.351 176.600 -0.061 0.000 1.021 33 E CA 1.747 58.093 56.400 -0.090 0.000 0.825 33 E CB -1.402 28.258 29.700 -0.067 0.000 0.756 33 E HN 0.397 nan 8.360 nan 0.000 0.454 34 P HA -0.193 nan 4.420 nan 0.000 0.216 34 P C 1.422 178.683 177.300 -0.065 0.000 1.154 34 P CA 1.287 64.354 63.100 -0.055 0.000 0.865 34 P CB -0.058 31.610 31.700 -0.054 0.000 0.789 35 L N -1.449 119.747 121.223 -0.044 0.000 2.017 35 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 35 L C 2.422 179.306 176.870 0.024 0.000 1.073 35 L CA 1.365 56.186 54.840 -0.031 0.000 0.745 35 L CB -1.275 40.843 42.059 0.099 0.000 0.894 35 L HN -0.140 nan 8.230 nan 0.000 0.432 36 V N 0.044 119.972 119.914 0.023 0.000 2.343 36 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 36 V C 2.590 178.689 176.094 0.009 0.000 1.051 36 V CA 1.901 64.215 62.300 0.023 0.000 1.036 36 V CB -0.538 31.243 31.823 -0.071 0.000 0.654 36 V HN 0.420 nan 8.190 nan 0.000 0.451 37 K N 0.106 120.493 120.400 -0.021 0.000 2.002 37 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 37 K C 2.219 178.805 176.600 -0.022 0.000 1.048 37 K CA 1.659 57.934 56.287 -0.021 0.000 0.930 37 K CB -0.692 31.788 32.500 -0.033 0.000 0.714 37 K HN 0.488 nan 8.250 nan 0.000 0.438 38 G N 0.391 109.162 108.800 -0.049 0.000 2.440 38 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 38 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 38 G C 1.535 176.413 174.900 -0.036 0.000 1.154 38 G CA 1.086 46.143 45.100 -0.071 0.000 0.767 38 G HN 0.461 nan 8.290 nan 0.000 0.552 39 A N 0.187 123.007 122.820 -0.000 0.000 1.851 39 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 39 A C 2.641 180.262 177.584 0.062 0.000 1.195 39 A CA 2.092 54.166 52.037 0.061 0.000 0.622 39 A CB -0.875 18.210 19.000 0.142 0.000 0.831 39 A HN 0.286 nan 8.150 nan 0.000 0.444 40 V N 0.078 120.023 119.914 0.051 0.000 2.255 40 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 40 V C 2.473 178.592 176.094 0.042 0.000 1.051 40 V CA 2.438 64.767 62.300 0.048 0.000 1.018 40 V CB -1.002 30.844 31.823 0.038 0.000 0.641 40 V HN 0.638 nan 8.190 nan 0.000 0.445 41 E N -0.098 120.116 120.200 0.023 0.000 2.049 41 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 41 E C 2.308 178.922 176.600 0.024 0.000 1.007 41 E CA 2.053 58.461 56.400 0.014 0.000 0.809 41 E CB -0.343 29.354 29.700 -0.005 0.000 0.749 41 E HN 0.617 nan 8.360 nan 0.000 0.450 42 T N 1.056 115.630 114.554 0.033 0.000 2.720 42 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 42 T C 1.885 176.672 174.700 0.145 0.000 1.037 42 T CA 1.316 63.451 62.100 0.059 0.000 1.144 42 T CB -0.138 68.774 68.868 0.072 0.000 0.864 42 T HN 0.156 nan 8.240 nan 0.000 0.444 43 M N -0.005 119.695 119.600 0.167 0.000 2.159 43 M HA 0.007 4.487 4.480 -0.000 0.000 0.263 43 M C 2.177 178.567 176.300 0.150 0.000 1.063 43 M CA 1.543 56.970 55.300 0.212 0.000 1.110 43 M CB -0.477 32.196 32.600 0.120 0.000 1.374 43 M HN 0.242 nan 8.290 nan 0.000 0.411 44 I N -0.181 120.439 120.570 0.083 0.000 2.206 44 I HA -0.223 3.947 4.170 -0.000 0.000 0.239 44 I C 2.119 178.251 176.117 0.024 0.000 1.078 44 I CA 1.364 62.695 61.300 0.052 0.000 1.367 44 I CB -0.332 37.689 38.000 0.036 0.000 1.078 44 I HN 0.278 nan 8.210 nan 0.000 0.413 45 E N 0.615 120.817 120.200 0.003 0.000 2.204 45 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 45 E C 1.825 178.381 176.600 -0.072 0.000 0.989 45 E CA 0.903 57.288 56.400 -0.026 0.000 0.824 45 E CB 0.142 29.826 29.700 -0.026 0.000 0.756 45 E HN 0.402 nan 8.360 nan 0.000 0.477 46 K N -0.691 119.629 120.400 -0.133 0.000 2.367 46 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 46 K C 0.957 177.262 176.600 -0.491 0.000 1.060 46 K CA 0.239 56.333 56.287 -0.322 0.000 1.022 46 K CB 0.675 32.908 32.500 -0.444 0.000 0.894 46 K HN 0.140 nan 8.250 nan 0.000 0.540 47 H N 0.206 119.283 119.070 0.012 0.000 2.923 47 H HA 0.106 4.662 4.556 -0.000 0.000 0.268 47 H C -0.639 174.699 175.328 0.016 0.000 1.148 47 H CA -0.044 56.014 56.048 0.015 0.000 1.146 47 H CB 0.806 30.580 29.762 0.020 0.000 1.607 47 H HN 0.089 nan 8.280 nan 0.000 0.566 48 D N 0.638 121.083 120.400 0.075 0.000 2.870 48 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 48 D C 0.083 176.423 176.300 0.066 0.000 1.147 48 D CA 0.374 54.407 54.000 0.055 0.000 0.757 48 D CB -1.756 39.070 40.800 0.043 0.000 1.091 48 D HN 0.115 nan 8.370 nan 0.000 0.429 49 V N 0.198 120.163 119.914 0.085 0.000 2.686 49 V HA 0.071 4.191 4.120 -0.000 0.000 0.295 49 V C 1.120 177.247 176.094 0.054 0.000 1.055 49 V CA -0.060 62.282 62.300 0.072 0.000 1.050 49 V CB 1.361 33.232 31.823 0.081 0.000 0.984 49 V HN -0.026 nan 8.190 nan 0.000 0.482 50 K N 3.946 124.374 120.400 0.047 0.000 2.248 50 K HA 0.304 4.624 4.320 -0.000 0.000 0.281 50 K C 0.992 177.617 176.600 0.042 0.000 1.054 50 K CA -0.385 55.925 56.287 0.039 0.000 0.903 50 K CB 1.221 33.741 32.500 0.033 0.000 1.077 50 K HN 0.561 nan 8.250 nan 0.000 0.474 51 L N 3.156 124.402 121.223 0.037 0.000 2.064 51 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 51 L C 2.372 179.267 176.870 0.041 0.000 1.077 51 L CA 1.769 56.632 54.840 0.038 0.000 0.766 51 L CB -0.094 41.983 42.059 0.031 0.000 0.890 51 L HN 0.772 nan 8.230 nan 0.000 0.435 52 E N -1.159 119.064 120.200 0.038 0.000 2.418 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 52 E C 0.741 177.370 176.600 0.049 0.000 1.026 52 E CA 0.760 57.184 56.400 0.039 0.000 0.862 52 E CB -0.364 29.355 29.700 0.030 0.000 0.799 52 E HN 0.566 nan 8.360 nan 0.000 0.518 53 N N 0.640 119.372 118.700 0.054 0.000 2.268 53 N HA 0.222 4.962 4.740 -0.000 0.000 0.204 53 N C -0.303 175.263 175.510 0.093 0.000 1.124 53 N CA 0.089 53.180 53.050 0.069 0.000 0.838 53 N CB 0.714 39.236 38.487 0.059 0.000 0.994 53 N HN 0.240 nan 8.380 nan 0.000 0.489 54 I N 1.153 121.772 120.570 0.081 0.000 2.359 54 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 54 I C -0.688 175.475 176.117 0.077 0.000 1.018 54 I CA -0.690 60.656 61.300 0.078 0.000 1.173 54 I CB 1.173 39.209 38.000 0.060 0.000 1.326 54 I HN -0.328 nan 8.210 nan 0.000 0.462 55 D N 7.638 128.088 120.400 0.084 0.000 2.249 55 D HA 0.487 5.127 4.640 -0.000 0.000 0.246 55 D C -0.212 176.093 176.300 0.009 0.000 1.114 55 D CA 0.075 54.116 54.000 0.068 0.000 0.854 55 D CB 1.849 42.728 40.800 0.132 0.000 1.132 55 D HN 0.289 nan 8.370 nan 0.000 0.461 56 I N 2.341 122.931 120.570 0.033 0.000 2.382 56 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 56 I C 0.434 176.566 176.117 0.025 0.000 1.002 56 I CA -0.513 60.815 61.300 0.046 0.000 1.135 56 I CB 1.322 39.379 38.000 0.095 0.000 1.288 56 I HN 0.088 nan 8.210 nan 0.000 0.448 57 E N 3.839 124.020 120.200 -0.031 0.000 2.339 57 E HA 0.670 5.020 4.350 -0.000 0.000 0.262 57 E C -0.981 175.453 176.600 -0.277 0.000 0.934 57 E CA -0.768 55.574 56.400 -0.097 0.000 0.802 57 E CB 2.617 32.268 29.700 -0.082 0.000 1.275 57 E HN 0.626 nan 8.360 nan 0.000 0.427 58 S N -0.481 115.042 115.700 -0.294 0.000 2.595 58 S HA 0.753 5.223 4.470 -0.000 0.000 0.281 58 S C -0.769 173.712 174.600 -0.197 0.000 1.117 58 S CA -0.732 57.193 58.200 -0.459 0.000 0.873 58 S CB 1.500 64.361 63.200 -0.565 0.000 1.108 58 S HN 0.443 nan 8.310 nan 0.000 0.477 59 V N -1.761 118.066 119.914 -0.144 0.000 3.102 59 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 59 V C -2.575 173.533 176.094 0.024 0.000 1.135 59 V CA -2.348 59.928 62.300 -0.039 0.000 1.022 59 V CB 0.919 32.727 31.823 -0.024 0.000 1.056 59 V HN 0.626 nan 8.190 nan 0.000 0.436 60 P HA 0.100 nan 4.420 nan 0.000 0.212 60 P C 0.633 178.028 177.300 0.158 0.000 1.178 60 P CA 2.280 65.445 63.100 0.108 0.000 0.915 60 P CB -0.034 31.723 31.700 0.095 0.000 0.788 61 G N -3.104 105.773 108.800 0.128 0.000 2.798 61 G HA2 0.336 4.296 3.960 -0.000 0.000 0.286 61 G HA3 0.336 4.296 3.960 -0.000 0.000 0.286 61 G C 0.578 175.540 174.900 0.105 0.000 1.389 61 G CA -0.151 45.028 45.100 0.131 0.000 0.894 61 G HN -0.146 nan 8.290 nan 0.000 0.488 62 S N -1.073 114.682 115.700 0.091 0.000 2.419 62 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 62 S C 1.712 176.343 174.600 0.051 0.000 1.019 62 S CA 1.316 59.550 58.200 0.057 0.000 0.982 62 S CB -0.403 62.819 63.200 0.037 0.000 0.789 62 S HN 0.509 nan 8.310 nan 0.000 0.490 63 Y N 2.031 122.314 120.300 -0.028 0.000 2.333 63 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 63 Y C 1.846 177.733 175.900 -0.021 0.000 1.144 63 Y CA 1.310 59.392 58.100 -0.032 0.000 1.228 63 Y CB 0.037 38.484 38.460 -0.021 0.000 0.985 63 Y HN 0.187 nan 8.280 nan 0.000 0.542 64 E N -0.540 119.693 120.200 0.055 0.000 2.478 64 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 64 E C 1.710 178.274 176.600 -0.060 0.000 1.045 64 E CA 0.119 56.517 56.400 -0.004 0.000 0.868 64 E CB -0.182 29.547 29.700 0.047 0.000 0.885 64 E HN 0.289 nan 8.360 nan 0.000 0.505 65 L N 1.094 122.277 121.223 -0.067 0.000 1.978 65 L HA -0.177 4.163 4.340 -0.000 0.000 0.218 65 L C -0.774 176.035 176.870 -0.101 0.000 1.075 65 L CA 2.189 56.982 54.840 -0.077 0.000 0.767 65 L CB -1.460 40.554 42.059 -0.074 0.000 0.890 65 L HN 0.145 nan 8.230 nan 0.000 0.434 66 P HA -0.169 nan 4.420 nan 0.000 0.215 66 P C 1.694 178.933 177.300 -0.101 0.000 1.157 66 P CA 1.127 64.153 63.100 -0.124 0.000 0.868 66 P CB -0.042 31.564 31.700 -0.157 0.000 0.788 67 Q N -0.812 118.922 119.800 -0.109 0.000 2.096 67 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 67 Q C 2.309 178.281 176.000 -0.047 0.000 0.982 67 Q CA 2.112 57.873 55.803 -0.070 0.000 0.850 67 Q CB -1.246 27.457 28.738 -0.058 0.000 0.901 67 Q HN 0.261 nan 8.270 nan 0.000 0.422 68 G N 0.832 109.602 108.800 -0.051 0.000 2.414 68 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 68 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 68 G C 1.567 176.439 174.900 -0.048 0.000 1.188 68 G CA 0.555 45.628 45.100 -0.044 0.000 0.783 68 G HN 0.287 nan 8.290 nan 0.000 0.537 69 I N 0.335 120.867 120.570 -0.064 0.000 2.208 69 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 69 I C 2.862 178.957 176.117 -0.036 0.000 1.097 69 I CA 1.331 62.590 61.300 -0.068 0.000 1.363 69 I CB -0.256 37.694 38.000 -0.082 0.000 1.051 69 I HN 0.140 nan 8.210 nan 0.000 0.413 70 R N 1.292 121.771 120.500 -0.034 0.000 2.073 70 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 70 R C 2.366 178.667 176.300 0.001 0.000 1.134 70 R CA 1.765 57.855 56.100 -0.018 0.000 0.952 70 R CB -0.260 30.024 30.300 -0.026 0.000 0.850 70 R HN 0.361 nan 8.270 nan 0.000 0.433 71 A N 0.192 123.011 122.820 -0.002 0.000 1.902 71 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 71 A C 2.246 179.850 177.584 0.034 0.000 1.181 71 A CA 1.885 53.928 52.037 0.011 0.000 0.623 71 A CB -0.518 18.485 19.000 0.005 0.000 0.818 71 A HN 0.441 nan 8.150 nan 0.000 0.443 72 S N 0.013 115.736 115.700 0.039 0.000 2.355 72 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 72 S C 1.756 176.474 174.600 0.198 0.000 1.031 72 S CA 1.411 59.669 58.200 0.097 0.000 0.993 72 S CB -0.600 62.623 63.200 0.039 0.000 0.859 72 S HN 0.778 nan 8.310 nan 0.000 0.453 73 I N -0.670 119.996 120.570 0.160 0.000 3.444 73 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 73 I C 1.668 177.845 176.117 0.100 0.000 1.302 73 I CA 0.515 61.942 61.300 0.211 0.000 1.368 73 I CB -0.268 37.827 38.000 0.158 0.000 1.048 73 I HN 0.159 nan 8.210 nan 0.000 0.487 74 A N 1.448 124.308 122.820 0.068 0.000 2.044 74 A HA 0.180 4.500 4.320 -0.000 0.000 0.213 74 A C 2.410 180.007 177.584 0.021 0.000 1.169 74 A CA 0.163 52.219 52.037 0.032 0.000 0.724 74 A CB -0.131 18.883 19.000 0.022 0.000 0.840 74 A HN 0.402 nan 8.150 nan 0.000 0.463 75 R N -0.421 120.100 120.500 0.036 0.000 2.090 75 R HA 0.135 4.475 4.340 -0.000 0.000 0.219 75 R C -0.166 176.121 176.300 -0.022 0.000 1.100 75 R CA 0.658 56.768 56.100 0.016 0.000 0.991 75 R CB 0.027 30.348 30.300 0.036 0.000 0.893 75 R HN 0.420 nan 8.270 nan 0.000 0.443 76 N N -0.283 118.390 118.700 -0.044 0.000 2.545 76 N HA 0.238 4.978 4.740 -0.000 0.000 0.289 76 N C -1.043 174.249 175.510 -0.364 0.000 1.279 76 N CA -0.347 52.560 53.050 -0.238 0.000 0.824 76 N CB 1.952 40.209 38.487 -0.384 0.000 1.395 76 N HN -0.206 nan 8.380 nan 0.000 0.526 77 T N 1.298 115.564 114.554 -0.481 0.000 2.758 77 T HA 0.503 4.853 4.350 -0.000 0.000 0.285 77 T C -0.885 173.495 174.700 -0.532 0.000 0.981 77 T CA -0.198 61.691 62.100 -0.351 0.000 0.965 77 T CB 0.002 68.759 68.868 -0.185 0.000 0.927 77 T HN 0.225 nan 8.240 nan 0.000 0.448 78 Y N 0.756 121.053 120.300 -0.005 0.000 2.598 78 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 78 Y C 0.837 176.733 175.900 -0.006 0.000 1.038 78 Y CA -1.305 56.793 58.100 -0.004 0.000 1.100 78 Y CB 1.426 39.883 38.460 -0.005 0.000 1.281 78 Y HN 0.569 nan 8.280 nan 0.000 0.488 79 D N 0.368 120.863 120.400 0.159 0.000 2.338 79 D HA 0.391 5.031 4.640 -0.000 0.000 0.208 79 D C -0.242 176.099 176.300 0.068 0.000 0.997 79 D CA 0.645 54.693 54.000 0.080 0.000 0.880 79 D CB 0.590 41.422 40.800 0.053 0.000 0.980 79 D HN 0.502 nan 8.370 nan 0.000 0.509 80 A N 0.035 122.903 122.820 0.080 0.000 2.594 80 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 80 A C -1.535 176.050 177.584 0.002 0.000 1.071 80 A CA -0.614 51.441 52.037 0.031 0.000 0.685 80 A CB 1.402 20.409 19.000 0.012 0.000 1.285 80 A HN -0.070 nan 8.150 nan 0.000 0.405 81 V N 1.364 121.256 119.914 -0.037 0.000 2.823 81 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 81 V C -0.735 175.310 176.094 -0.083 0.000 1.072 81 V CA -0.362 61.883 62.300 -0.091 0.000 0.937 81 V CB 1.904 33.662 31.823 -0.109 0.000 1.013 81 V HN 0.731 nan 8.190 nan 0.000 0.430 82 I N 2.425 122.942 120.570 -0.088 0.000 2.466 82 I HA 0.614 4.784 4.170 -0.000 0.000 0.289 82 I C 0.427 176.480 176.117 -0.107 0.000 1.026 82 I CA -0.455 60.791 61.300 -0.089 0.000 1.078 82 I CB 2.060 40.052 38.000 -0.013 0.000 1.249 82 I HN 0.748 nan 8.210 nan 0.000 0.429 83 G N 7.424 116.125 108.800 -0.164 0.000 2.384 83 G HA2 0.712 4.672 3.960 -0.000 0.000 0.316 83 G HA3 0.712 4.672 3.960 -0.000 0.000 0.316 83 G C -0.654 174.136 174.900 -0.184 0.000 1.160 83 G CA -0.319 44.696 45.100 -0.142 0.000 0.936 83 G HN 0.469 nan 8.290 nan 0.000 0.455 84 I N 1.777 122.307 120.570 -0.066 0.000 2.441 84 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 84 I C 0.597 176.747 176.117 0.056 0.000 0.994 84 I CA -0.545 60.739 61.300 -0.027 0.000 1.144 84 I CB 2.348 40.431 38.000 0.138 0.000 1.314 84 I HN 0.624 nan 8.210 nan 0.000 0.445 85 G N 4.085 112.920 108.800 0.058 0.000 2.547 85 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 85 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 85 G C -2.049 172.930 174.900 0.130 0.000 1.471 85 G CA -0.404 44.761 45.100 0.109 0.000 0.798 85 G HN 0.331 nan 8.290 nan 0.000 0.504 86 V N 0.676 120.697 119.914 0.177 0.000 2.638 86 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 86 V C -0.458 175.766 176.094 0.216 0.000 1.052 86 V CA -0.586 61.834 62.300 0.199 0.000 0.885 86 V CB 1.620 33.576 31.823 0.222 0.000 0.999 86 V HN 0.659 nan 8.190 nan 0.000 0.424 87 L N 5.830 127.187 121.223 0.222 0.000 2.381 87 L HA 0.647 4.987 4.340 -0.000 0.000 0.274 87 L C -0.925 176.194 176.870 0.415 0.000 0.988 87 L CA -0.305 54.707 54.840 0.287 0.000 0.824 87 L CB 2.029 44.208 42.059 0.200 0.000 1.263 87 L HN 0.490 nan 8.230 nan 0.000 0.410 88 I N 3.023 123.756 120.570 0.271 0.000 2.406 88 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 88 I C -0.068 175.874 176.117 -0.291 0.000 0.999 88 I CA -1.066 60.229 61.300 -0.009 0.000 1.124 88 I CB 1.985 40.028 38.000 0.072 0.000 1.289 88 I HN 0.442 nan 8.210 nan 0.000 0.441 89 K N 4.322 124.140 120.400 -0.970 0.000 2.511 89 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 89 K C 0.083 176.525 176.600 -0.263 0.000 1.008 89 K CA 0.483 56.236 56.287 -0.890 0.000 1.050 89 K CB 0.432 32.438 32.500 -0.824 0.000 0.889 89 K HN 0.752 nan 8.250 nan 0.000 0.484 90 G N 1.288 110.037 108.800 -0.084 0.000 3.008 90 G HA2 0.190 4.150 3.960 -0.000 0.000 0.181 90 G HA3 0.190 4.150 3.960 -0.000 0.000 0.181 90 G C 0.029 174.926 174.900 -0.006 0.000 1.309 90 G CA -0.375 44.717 45.100 -0.012 0.000 1.009 90 G HN 0.558 nan 8.290 nan 0.000 0.584 91 S N -0.779 114.929 115.700 0.014 0.000 2.478 91 S HA 0.114 4.584 4.470 -0.000 0.000 0.222 91 S C 1.484 176.100 174.600 0.026 0.000 1.008 91 S CA 1.030 59.237 58.200 0.012 0.000 0.928 91 S CB -0.121 63.086 63.200 0.011 0.000 0.781 91 S HN 0.924 nan 8.310 nan 0.000 0.518 92 T N -0.887 113.696 114.554 0.048 0.000 2.893 92 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 92 T C 0.838 175.593 174.700 0.092 0.000 1.027 92 T CA -0.629 61.513 62.100 0.069 0.000 0.953 92 T CB 0.373 69.287 68.868 0.077 0.000 1.434 92 T HN -0.132 nan 8.240 nan 0.000 0.597 93 M N 0.001 119.671 119.600 0.116 0.000 2.495 93 M HA 0.160 4.640 4.480 -0.000 0.000 0.237 93 M C 1.616 177.963 176.300 0.078 0.000 1.131 93 M CA 0.398 55.737 55.300 0.065 0.000 1.032 93 M CB -1.839 30.836 32.600 0.126 0.000 1.513 93 M HN 0.890 nan 8.290 nan 0.000 0.488 94 H N 0.836 119.951 119.070 0.075 0.000 2.289 94 H HA -0.261 4.295 4.556 0.000 0.000 0.294 94 H C 1.764 177.113 175.328 0.035 0.000 1.095 94 H CA 2.746 58.834 56.048 0.067 0.000 1.256 94 H CB -0.334 29.443 29.762 0.024 0.000 1.359 94 H HN 0.301 nan 8.280 nan 0.000 0.487 95 F N 1.456 121.354 119.950 -0.086 0.000 2.065 95 F HA -0.242 4.285 4.527 0.000 0.000 0.298 95 F C 2.213 177.892 175.800 -0.203 0.000 1.112 95 F CA 2.189 60.102 58.000 -0.145 0.000 1.212 95 F CB -0.450 38.510 39.000 -0.067 0.000 0.975 95 F HN 0.233 nan 8.300 nan 0.000 0.476 96 E N -0.428 119.623 120.200 -0.248 0.000 2.070 96 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 96 E C 2.013 178.303 176.600 -0.516 0.000 1.004 96 E CA 2.186 58.313 56.400 -0.453 0.000 0.805 96 E CB -0.749 28.635 29.700 -0.527 0.000 0.744 96 E HN 0.581 nan 8.360 nan 0.000 0.451 97 Y N -0.011 120.181 120.300 -0.180 0.000 2.286 97 Y HA 0.022 4.571 4.550 -0.000 0.000 0.293 97 Y C 2.180 177.959 175.900 -0.202 0.000 1.124 97 Y CA 0.844 58.844 58.100 -0.166 0.000 1.178 97 Y CB -0.538 37.853 38.460 -0.115 0.000 1.010 97 Y HN 0.155 nan 8.280 nan 0.000 0.536 98 I N -3.459 116.995 120.570 -0.193 0.000 2.876 98 I HA -0.030 4.140 4.170 -0.000 0.000 0.264 98 I C 1.965 177.975 176.117 -0.179 0.000 1.204 98 I CA 0.899 62.115 61.300 -0.141 0.000 1.485 98 I CB -0.382 37.489 38.000 -0.214 0.000 1.103 98 I HN -0.106 nan 8.210 nan 0.000 0.446 99 S N 1.318 116.808 115.700 -0.350 0.000 2.359 99 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 99 S C 1.907 176.380 174.600 -0.212 0.000 1.035 99 S CA 2.130 60.105 58.200 -0.374 0.000 1.018 99 S CB -0.365 62.427 63.200 -0.680 0.000 0.876 99 S HN 0.650 nan 8.310 nan 0.000 0.448 100 E N 0.979 121.072 120.200 -0.178 0.000 2.051 100 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 100 E C 2.177 178.752 176.600 -0.040 0.000 0.991 100 E CA 1.037 57.386 56.400 -0.085 0.000 0.799 100 E CB -0.289 29.378 29.700 -0.054 0.000 0.748 100 E HN 0.453 nan 8.360 nan 0.000 0.449 101 A N 0.517 123.314 122.820 -0.038 0.000 1.883 101 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 101 A C 2.416 179.972 177.584 -0.047 0.000 1.186 101 A CA 1.710 53.730 52.037 -0.028 0.000 0.624 101 A CB -0.745 18.282 19.000 0.044 0.000 0.822 101 A HN 0.247 nan 8.150 nan 0.000 0.444 102 V N -0.399 119.470 119.914 -0.075 0.000 2.358 102 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 102 V C 2.561 178.610 176.094 -0.075 0.000 1.047 102 V CA 1.848 64.085 62.300 -0.105 0.000 1.035 102 V CB -0.682 31.079 31.823 -0.104 0.000 0.658 102 V HN 0.378 nan 8.190 nan 0.000 0.452 103 V N 0.129 120.008 119.914 -0.058 0.000 2.407 103 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 103 V C 2.463 178.548 176.094 -0.015 0.000 1.055 103 V CA 2.331 64.601 62.300 -0.050 0.000 1.049 103 V CB -0.958 30.836 31.823 -0.047 0.000 0.662 103 V HN 0.701 nan 8.190 nan 0.000 0.455 104 H N 0.774 119.795 119.070 -0.081 0.000 2.428 104 H HA -0.039 4.517 4.556 0.000 0.000 0.296 104 H C 2.242 177.524 175.328 -0.077 0.000 1.062 104 H CA 1.742 57.750 56.048 -0.067 0.000 1.350 104 H CB -0.133 29.597 29.762 -0.054 0.000 1.403 104 H HN 0.397 nan 8.280 nan 0.000 0.533 105 G N 1.191 110.042 108.800 0.085 0.000 2.404 105 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 105 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 105 G C 2.070 176.922 174.900 -0.081 0.000 1.174 105 G CA 0.537 45.639 45.100 0.003 0.000 0.780 105 G HN 0.356 nan 8.290 nan 0.000 0.537 106 L N -0.288 120.877 121.223 -0.096 0.000 2.017 106 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 106 L C 2.843 179.646 176.870 -0.112 0.000 1.073 106 L CA 1.659 56.435 54.840 -0.107 0.000 0.745 106 L CB -0.395 41.594 42.059 -0.116 0.000 0.894 106 L HN 0.319 nan 8.230 nan 0.000 0.432 107 M N 0.061 119.583 119.600 -0.129 0.000 2.106 107 M HA -0.259 4.221 4.480 -0.000 0.000 0.259 107 M C 2.364 178.570 176.300 -0.157 0.000 1.068 107 M CA 1.825 57.038 55.300 -0.146 0.000 1.100 107 M CB -0.411 32.080 32.600 -0.183 0.000 1.351 107 M HN 0.035 nan 8.290 nan 0.000 0.404 108 R N -0.515 119.872 120.500 -0.188 0.000 2.066 108 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 108 R C 1.849 178.094 176.300 -0.091 0.000 1.131 108 R CA 2.025 58.033 56.100 -0.153 0.000 0.955 108 R CB -0.578 29.641 30.300 -0.135 0.000 0.851 108 R HN 0.390 nan 8.270 nan 0.000 0.432 109 V N 0.917 120.783 119.914 -0.080 0.000 2.324 109 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 109 V C 2.466 178.527 176.094 -0.054 0.000 1.060 109 V CA 2.098 64.362 62.300 -0.060 0.000 1.042 109 V CB -1.097 30.689 31.823 -0.062 0.000 0.650 109 V HN 0.690 nan 8.190 nan 0.000 0.450 110 G N -0.224 108.537 108.800 -0.065 0.000 2.421 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 110 G C 1.553 176.426 174.900 -0.046 0.000 1.171 110 G CA 0.959 46.027 45.100 -0.054 0.000 0.775 110 G HN 0.483 nan 8.290 nan 0.000 0.543 111 L N 0.268 121.456 121.223 -0.057 0.000 2.217 111 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 111 L C 2.293 179.141 176.870 -0.038 0.000 1.107 111 L CA 0.747 55.557 54.840 -0.049 0.000 0.783 111 L CB -0.237 41.785 42.059 -0.062 0.000 0.919 111 L HN 0.085 nan 8.230 nan 0.000 0.442 112 D N -0.585 119.793 120.400 -0.038 0.000 2.137 112 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 112 D C 2.401 178.689 176.300 -0.019 0.000 0.970 112 D CA 1.617 55.601 54.000 -0.027 0.000 0.837 112 D CB 0.050 40.834 40.800 -0.027 0.000 0.981 112 D HN 0.267 nan 8.370 nan 0.000 0.475 113 S N -1.102 114.587 115.700 -0.018 0.000 2.458 113 S HA 0.202 4.672 4.470 -0.000 0.000 0.223 113 S C 1.845 176.441 174.600 -0.006 0.000 1.019 113 S CA 0.949 59.144 58.200 -0.008 0.000 0.937 113 S CB 0.371 63.570 63.200 -0.002 0.000 0.788 113 S HN 0.296 nan 8.310 nan 0.000 0.511 114 G N 0.294 109.087 108.800 -0.011 0.000 2.157 114 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 114 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 114 G C -0.029 174.869 174.900 -0.003 0.000 0.979 114 G CA 0.080 45.175 45.100 -0.009 0.000 0.650 114 G HN 0.780 nan 8.290 nan 0.000 0.529 115 V N 1.549 121.463 119.914 -0.001 0.000 2.394 115 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 115 V C -1.659 174.432 176.094 -0.006 0.000 1.031 115 V CA -1.806 60.500 62.300 0.009 0.000 0.881 115 V CB 1.693 33.535 31.823 0.031 0.000 0.982 115 V HN 0.082 nan 8.190 nan 0.000 0.451 116 P HA 0.095 nan 4.420 nan 0.000 0.265 116 P C -0.810 176.471 177.300 -0.032 0.000 1.193 116 P CA 0.211 63.300 63.100 -0.019 0.000 0.765 116 P CB 0.465 32.157 31.700 -0.012 0.000 0.823 117 V N 5.675 125.559 119.914 -0.051 0.000 2.380 117 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 117 V C 0.092 176.130 176.094 -0.094 0.000 1.015 117 V CA -0.703 61.553 62.300 -0.074 0.000 0.834 117 V CB 1.201 32.974 31.823 -0.083 0.000 1.009 117 V HN 0.385 nan 8.190 nan 0.000 0.428 118 I N 5.087 125.594 120.570 -0.105 0.000 2.496 118 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 118 I C 0.161 176.116 176.117 -0.269 0.000 1.080 118 I CA -0.444 60.769 61.300 -0.145 0.000 1.404 118 I CB 1.123 39.065 38.000 -0.096 0.000 1.403 118 I HN 0.461 nan 8.210 nan 0.000 0.539 119 L N 6.787 127.823 121.223 -0.311 0.000 2.401 119 L HA 0.378 4.718 4.340 -0.000 0.000 0.283 119 L C 0.982 177.373 176.870 -0.798 0.000 1.151 119 L CA 0.347 54.952 54.840 -0.391 0.000 0.942 119 L CB 0.221 42.140 42.059 -0.232 0.000 1.283 119 L HN 0.702 nan 8.230 nan 0.000 0.442 120 G N 4.944 113.168 108.800 -0.960 0.000 3.678 120 G HA2 0.224 4.184 3.960 -0.000 0.000 0.287 120 G HA3 0.224 4.184 3.960 -0.000 0.000 0.287 120 G C -0.294 174.094 174.900 -0.854 0.000 1.280 120 G CA -0.304 43.709 45.100 -1.812 0.000 1.118 120 G HN 0.466 nan 8.290 nan 0.000 0.563 121 L N 0.913 121.864 121.223 -0.453 0.000 2.264 121 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 121 L C -0.444 176.420 176.870 -0.010 0.000 1.044 121 L CA -0.675 54.075 54.840 -0.150 0.000 0.807 121 L CB 1.135 43.119 42.059 -0.124 0.000 1.192 121 L HN -0.040 nan 8.230 nan 0.000 0.425 122 L N 4.523 125.803 121.223 0.096 0.000 2.295 122 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 122 L C -0.025 176.931 176.870 0.145 0.000 1.035 122 L CA -0.562 54.360 54.840 0.138 0.000 0.806 122 L CB 1.609 43.767 42.059 0.164 0.000 1.214 122 L HN 0.686 nan 8.230 nan 0.000 0.426 123 T N 0.283 114.934 114.554 0.162 0.000 3.250 123 T HA 0.485 4.835 4.350 -0.000 0.000 0.391 123 T C -0.208 174.698 174.700 0.343 0.000 1.502 123 T CA -0.701 61.574 62.100 0.292 0.000 1.320 123 T CB 0.374 69.332 68.868 0.150 0.000 1.102 123 T HN 0.300 nan 8.240 nan 0.000 0.610 124 V N 1.231 121.286 119.914 0.236 0.000 3.096 124 V HA 0.574 4.694 4.120 -0.000 0.000 0.319 124 V C 1.218 177.225 176.094 -0.145 0.000 1.082 124 V CA -1.129 61.211 62.300 0.067 0.000 1.022 124 V CB 1.093 32.950 31.823 0.057 0.000 1.103 124 V HN 0.640 nan 8.190 nan 0.000 0.455 125 L N 1.034 122.176 121.223 -0.136 0.000 2.375 125 L HA 0.265 4.605 4.340 -0.000 0.000 0.215 125 L C 0.557 177.334 176.870 -0.154 0.000 1.108 125 L CA 0.797 55.509 54.840 -0.215 0.000 0.830 125 L CB -0.470 41.512 42.059 -0.129 0.000 0.959 125 L HN 1.048 nan 8.230 nan 0.000 0.457 126 N N -3.275 115.378 118.700 -0.078 0.000 2.927 126 N HA 0.059 4.799 4.740 -0.000 0.000 0.248 126 N C 0.158 175.672 175.510 0.007 0.000 1.443 126 N CA -0.657 52.371 53.050 -0.037 0.000 0.870 126 N CB 0.819 39.285 38.487 -0.034 0.000 1.444 126 N HN -0.233 nan 8.380 nan 0.000 0.519 127 E N 0.196 120.411 120.200 0.025 0.000 2.070 127 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 127 E C 0.820 177.445 176.600 0.043 0.000 1.004 127 E CA 1.941 58.367 56.400 0.045 0.000 0.805 127 E CB -0.152 29.570 29.700 0.038 0.000 0.744 127 E HN 0.669 nan 8.360 nan 0.000 0.451 128 E N 0.498 120.715 120.200 0.027 0.000 2.070 128 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 128 E C 2.202 178.837 176.600 0.057 0.000 1.004 128 E CA 1.787 58.206 56.400 0.032 0.000 0.805 128 E CB -0.270 29.430 29.700 -0.000 0.000 0.744 128 E HN 0.440 nan 8.360 nan 0.000 0.451 129 Q N -0.263 119.560 119.800 0.037 0.000 2.170 129 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 129 Q C 2.205 178.267 176.000 0.103 0.000 0.976 129 Q CA 1.326 57.165 55.803 0.060 0.000 0.858 129 Q CB -0.201 28.553 28.738 0.028 0.000 0.907 129 Q HN 0.331 nan 8.270 nan 0.000 0.433 130 A N 1.016 123.887 122.820 0.084 0.000 1.872 130 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 130 A C 2.102 179.734 177.584 0.078 0.000 1.187 130 A CA 0.824 52.911 52.037 0.083 0.000 0.614 130 A CB -0.618 18.438 19.000 0.094 0.000 0.826 130 A HN 0.246 nan 8.150 nan 0.000 0.442 131 L N -2.030 119.244 121.223 0.084 0.000 2.042 131 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 131 L C 2.613 179.542 176.870 0.098 0.000 1.076 131 L CA 1.913 56.796 54.840 0.073 0.000 0.749 131 L CB -0.749 41.351 42.059 0.069 0.000 0.893 131 L HN 0.561 nan 8.230 nan 0.000 0.432 132 Y N 1.261 121.564 120.300 0.005 0.000 2.165 132 Y HA -0.250 4.301 4.550 0.000 0.000 0.286 132 Y C 2.525 178.440 175.900 0.026 0.000 1.155 132 Y CA 1.599 59.709 58.100 0.017 0.000 1.164 132 Y CB -0.155 38.319 38.460 0.024 0.000 0.978 132 Y HN 0.011 nan 8.280 nan 0.000 0.513 133 R N -0.496 120.049 120.500 0.075 0.000 2.313 133 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 133 R C 1.495 177.748 176.300 -0.078 0.000 0.958 133 R CA 0.491 56.562 56.100 -0.048 0.000 1.047 133 R CB -0.052 30.112 30.300 -0.228 0.000 0.955 133 R HN 0.295 nan 8.270 nan 0.000 0.481 134 A N -0.116 122.660 122.820 -0.073 0.000 2.387 134 A HA 0.356 4.676 4.320 -0.000 0.000 0.234 134 A C 1.319 178.824 177.584 -0.133 0.000 1.253 134 A CA 0.415 52.392 52.037 -0.099 0.000 0.894 134 A CB 0.234 19.209 19.000 -0.043 0.000 0.963 134 A HN 0.345 nan 8.150 nan 0.000 0.508 135 G N -0.942 107.760 108.800 -0.164 0.000 2.175 135 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 135 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 135 G C 0.162 174.984 174.900 -0.130 0.000 0.982 135 G CA 0.283 45.275 45.100 -0.181 0.000 0.641 135 G HN 0.437 nan 8.290 nan 0.000 0.527 136 L N 0.114 121.288 121.223 -0.081 0.000 2.439 136 L HA 0.425 4.765 4.340 -0.000 0.000 0.261 136 L C 0.865 177.749 176.870 0.023 0.000 1.153 136 L CA -0.432 54.395 54.840 -0.023 0.000 0.808 136 L CB 0.401 42.464 42.059 0.007 0.000 1.126 136 L HN 0.173 nan 8.230 nan 0.000 0.460 137 N N 2.038 120.769 118.700 0.052 0.000 2.727 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 137 N C 0.823 176.426 175.510 0.156 0.000 1.048 137 N CA 1.050 54.167 53.050 0.112 0.000 0.714 137 N CB -1.184 37.402 38.487 0.166 0.000 0.959 137 N HN 1.104 nan 8.380 nan 0.000 0.544 138 G N -2.561 106.267 108.800 0.048 0.000 2.179 138 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 138 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 138 G C 0.614 175.424 174.900 -0.150 0.000 0.977 138 G CA 0.895 46.014 45.100 0.032 0.000 0.641 138 G HN 0.925 nan 8.290 nan 0.000 0.533 139 G N -0.930 107.568 108.800 -0.504 0.000 2.588 139 G HA2 0.540 4.500 3.960 -0.000 0.000 0.281 139 G HA3 0.540 4.500 3.960 -0.000 0.000 0.281 139 G C -0.338 174.308 174.900 -0.423 0.000 1.236 139 G CA 0.145 44.561 45.100 -1.140 0.000 0.969 139 G HN 0.938 nan 8.290 nan 0.000 0.504 140 H N -0.199 118.618 119.070 -0.421 0.000 2.459 140 H HA 0.343 4.899 4.556 -0.000 0.000 0.332 140 H C -0.013 175.209 175.328 -0.178 0.000 1.094 140 H CA -0.903 54.995 56.048 -0.250 0.000 1.224 140 H CB 1.045 30.662 29.762 -0.242 0.000 1.449 140 H HN 0.335 nan 8.280 nan 0.000 0.484 141 N N 3.255 121.547 118.700 -0.680 0.000 2.405 141 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 141 N C 0.129 175.105 175.510 -0.891 0.000 1.152 141 N CA 0.307 53.010 53.050 -0.579 0.000 0.948 141 N CB 0.182 38.434 38.487 -0.391 0.000 1.111 141 N HN 0.709 nan 8.380 nan 0.000 0.485 142 H N 2.014 120.583 119.070 -0.836 0.000 2.462 142 H HA 0.055 4.611 4.556 0.000 0.000 0.292 142 H C 1.815 176.301 175.328 -1.404 0.000 1.049 142 H CA 1.302 56.741 56.048 -1.014 0.000 1.334 142 H CB -0.028 29.179 29.762 -0.926 0.000 1.404 142 H HN 0.733 nan 8.280 nan 0.000 0.544 143 G N 0.304 108.490 108.800 -1.022 0.000 2.475 143 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 143 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 143 G C 1.445 176.148 174.900 -0.329 0.000 1.125 143 G CA 1.132 45.858 45.100 -0.623 0.000 0.755 143 G HN 0.500 nan 8.290 nan 0.000 0.565 144 N N 0.584 119.067 118.700 -0.361 0.000 2.080 144 N HA -0.100 4.640 4.740 -0.000 0.000 0.189 144 N C 1.608 177.060 175.510 -0.097 0.000 1.036 144 N CA 1.094 54.039 53.050 -0.174 0.000 0.846 144 N CB -0.125 38.258 38.487 -0.173 0.000 1.015 144 N HN 0.191 nan 8.380 nan 0.000 0.423 145 D N 0.398 120.683 120.400 -0.192 0.000 2.149 145 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 145 D C 1.630 178.000 176.300 0.116 0.000 0.990 145 D CA 0.878 54.853 54.000 -0.041 0.000 0.839 145 D CB -0.248 40.509 40.800 -0.073 0.000 0.948 145 D HN 0.437 nan 8.370 nan 0.000 0.460 146 W N 1.463 122.780 121.300 0.029 0.000 2.388 146 W HA 0.045 4.705 4.660 -0.000 0.000 0.294 146 W C 2.560 179.081 176.519 0.003 0.000 1.212 146 W CA 0.732 58.089 57.345 0.021 0.000 1.271 146 W CB -1.448 28.029 29.460 0.027 0.000 1.126 146 W HN 0.003 nan 8.180 nan 0.000 0.535 147 G N 0.148 109.073 108.800 0.207 0.000 2.421 147 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 147 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 147 G C 1.730 176.649 174.900 0.032 0.000 1.171 147 G CA 1.540 46.712 45.100 0.120 0.000 0.775 147 G HN 0.223 nan 8.290 nan 0.000 0.543 148 S N 1.267 116.996 115.700 0.048 0.000 2.368 148 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 148 S C 2.800 177.335 174.600 -0.107 0.000 1.030 148 S CA 1.228 59.375 58.200 -0.088 0.000 0.999 148 S CB -0.470 62.813 63.200 0.137 0.000 0.844 148 S HN 0.599 nan 8.310 nan 0.000 0.459 149 A N 1.995 124.829 122.820 0.023 0.000 1.865 149 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 149 A C 2.423 180.003 177.584 -0.007 0.000 1.191 149 A CA 1.962 54.019 52.037 0.033 0.000 0.623 149 A CB -1.358 17.705 19.000 0.106 0.000 0.826 149 A HN 0.539 nan 8.150 nan 0.000 0.444 150 A N -0.650 122.173 122.820 0.006 0.000 1.892 150 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 150 A C 2.274 179.829 177.584 -0.048 0.000 1.188 150 A CA 2.126 54.157 52.037 -0.010 0.000 0.631 150 A CB -1.127 17.881 19.000 0.013 0.000 0.822 150 A HN 0.471 nan 8.150 nan 0.000 0.447 151 V N -0.147 119.695 119.914 -0.120 0.000 2.261 151 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 151 V C 2.546 178.572 176.094 -0.113 0.000 1.047 151 V CA 2.427 64.629 62.300 -0.162 0.000 1.015 151 V CB -0.803 30.772 31.823 -0.412 0.000 0.642 151 V HN 0.784 nan 8.190 nan 0.000 0.446 152 E N -0.440 119.688 120.200 -0.120 0.000 2.038 152 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 152 E C 2.297 178.880 176.600 -0.028 0.000 1.000 152 E CA 1.710 58.076 56.400 -0.057 0.000 0.803 152 E CB -0.093 29.585 29.700 -0.037 0.000 0.750 152 E HN 0.353 nan 8.360 nan 0.000 0.448 153 M N -0.042 119.544 119.600 -0.023 0.000 2.159 153 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 153 M C 2.402 178.697 176.300 -0.008 0.000 1.063 153 M CA 1.472 56.765 55.300 -0.012 0.000 1.110 153 M CB -1.406 31.188 32.600 -0.010 0.000 1.374 153 M HN 0.269 nan 8.290 nan 0.000 0.411 154 G N 0.372 109.166 108.800 -0.011 0.000 2.446 154 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 154 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 154 G C 1.712 176.613 174.900 0.001 0.000 1.168 154 G CA 0.597 45.697 45.100 0.001 0.000 0.771 154 G HN 0.406 nan 8.290 nan 0.000 0.551 155 L N 0.001 121.221 121.223 -0.004 0.000 2.005 155 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 155 L C 2.941 179.812 176.870 0.002 0.000 1.072 155 L CA 1.326 56.166 54.840 0.001 0.000 0.744 155 L CB -0.382 41.677 42.059 0.001 0.000 0.895 155 L HN 0.137 nan 8.230 nan 0.000 0.433 156 K N 0.299 120.699 120.400 -0.001 0.000 2.211 156 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 156 K C 2.047 178.647 176.600 0.001 0.000 1.047 156 K CA 1.338 57.625 56.287 0.001 0.000 0.935 156 K CB -0.276 32.224 32.500 -0.000 0.000 0.728 156 K HN 0.313 nan 8.250 nan 0.000 0.452 157 A N 1.202 124.022 122.820 0.001 0.000 2.119 157 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 157 A C 0.715 178.300 177.584 0.002 0.000 1.153 157 A CA 0.374 52.411 52.037 0.001 0.000 0.692 157 A CB -0.403 18.599 19.000 0.003 0.000 0.799 157 A HN 0.299 nan 8.150 nan 0.000 0.458 158 L N 0.000 121.225 121.223 0.003 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.842 54.840 0.004 0.000 0.813 158 L CB 0.000 42.060 42.059 0.002 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502