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 3hk3_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWXIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRKGKY GFYTHVFRLK RWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.119 176.117 0.003 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 17 V N 5.208 125.140 119.914 0.030 0.000 2.481 17 V HA 0.387 4.542 4.120 0.057 0.000 0.286 17 V C 1.023 177.155 176.094 0.063 0.000 1.042 17 V CA -0.334 61.994 62.300 0.047 0.000 0.928 17 V CB 1.293 33.151 31.823 0.059 0.000 0.986 17 V HN 0.893 nan 8.190 nan 0.000 0.462 18 E N 1.435 121.679 120.200 0.073 0.000 2.539 18 E HA -0.214 4.170 4.350 0.057 0.000 0.253 18 E C 0.743 177.437 176.600 0.158 0.000 1.145 18 E CA 0.620 57.090 56.400 0.116 0.000 0.738 18 E CB -0.756 29.008 29.700 0.106 0.000 1.308 18 E HN 0.970 nan 8.360 nan 0.000 0.409 19 G N -0.211 108.615 108.800 0.043 0.000 2.583 19 G HA2 0.566 4.561 3.960 0.057 0.000 0.280 19 G HA3 0.566 4.561 3.960 0.057 0.000 0.280 19 G C -0.425 174.528 174.900 0.090 0.000 1.376 19 G CA -0.106 44.890 45.100 -0.174 0.000 1.043 19 G HN 0.238 nan 8.290 nan 0.000 0.538 20 W N -2.174 119.129 121.300 0.006 0.000 3.042 20 W HA 0.569 5.257 4.660 0.047 0.000 0.342 20 W C -1.505 175.007 176.519 -0.013 0.000 1.240 20 W CA -1.322 56.025 57.345 0.002 0.000 1.166 20 W CB 0.526 29.991 29.460 0.009 0.000 1.469 20 W HN 0.296 nan 8.180 nan 0.000 0.579 21 D N 1.708 122.240 120.400 0.220 0.000 2.450 21 D HA 0.343 5.018 4.640 0.057 0.000 0.247 21 D C 0.435 176.834 176.300 0.166 0.000 1.162 21 D CA 0.624 54.696 54.000 0.120 0.000 0.879 21 D CB 1.001 41.888 40.800 0.144 0.000 1.163 21 D HN 0.687 nan 8.370 nan 0.000 0.472 22 A N 3.320 126.178 122.820 0.063 0.000 2.511 22 A HA 0.063 4.418 4.320 0.057 0.000 0.242 22 A C 0.559 178.283 177.584 0.233 0.000 1.069 22 A CA -0.177 51.920 52.037 0.101 0.000 0.763 22 A CB 0.079 19.086 19.000 0.012 0.000 1.001 22 A HN 0.533 nan 8.150 nan 0.000 0.498 23 E N 1.121 121.398 120.200 0.128 0.000 2.392 23 E HA 0.126 4.510 4.350 0.057 0.000 0.264 23 E C -0.280 176.306 176.600 -0.024 0.000 1.024 23 E CA -0.220 56.210 56.400 0.050 0.000 0.903 23 E CB 0.417 30.133 29.700 0.027 0.000 0.963 23 E HN 0.470 nan 8.360 nan 0.000 0.432 24 K N 0.904 121.223 120.400 -0.135 0.000 2.530 24 K HA -0.006 4.348 4.320 0.057 0.000 0.280 24 K C 0.835 177.411 176.600 -0.041 0.000 1.004 24 K CA 1.353 57.561 56.287 -0.132 0.000 1.071 24 K CB 0.041 32.491 32.500 -0.084 0.000 0.876 24 K HN 0.760 nan 8.250 nan 0.000 0.487 25 G N 3.128 111.928 108.800 -0.001 0.000 2.166 25 G HA2 -0.320 3.674 3.960 0.057 0.000 0.260 25 G HA3 -0.320 3.674 3.960 0.057 0.000 0.260 25 G C 0.829 175.550 174.900 -0.298 0.000 0.986 25 G CA 0.444 45.450 45.100 -0.156 0.000 0.683 25 G HN 0.689 nan 8.290 nan 0.000 0.527 26 I N -0.076 120.338 120.570 -0.259 0.000 2.493 26 I HA 0.290 4.495 4.170 0.057 0.000 0.254 26 I C 1.594 177.335 176.117 -0.626 0.000 1.160 26 I CA 1.624 62.722 61.300 -0.337 0.000 1.445 26 I CB -0.014 37.873 38.000 -0.189 0.000 1.086 26 I HN 0.527 nan 8.210 nan 0.000 0.433 27 A N 1.092 123.487 122.820 -0.708 0.000 3.127 27 A HA 0.437 4.792 4.320 0.057 0.000 0.319 27 A C -2.013 174.873 177.584 -1.163 0.000 1.104 27 A CA -0.797 50.521 52.037 -1.199 0.000 0.802 27 A CB 0.011 18.633 19.000 -0.630 0.000 1.193 27 A HN 0.084 nan 8.150 nan 0.000 0.479 28 P HA -0.062 nan 4.420 nan 0.000 0.242 28 P C 0.537 177.637 177.300 -0.333 0.000 1.197 28 P CA 0.510 63.266 63.100 -0.573 0.000 0.765 28 P CB -0.248 31.193 31.700 -0.431 0.000 0.936 29 W N -0.781 120.503 121.300 -0.028 0.000 3.139 29 W HA 0.341 5.035 4.660 0.055 0.000 0.260 29 W C 0.689 177.236 176.519 0.046 0.000 1.312 29 W CA -0.564 56.783 57.345 0.004 0.000 1.606 29 W CB -1.499 27.957 29.460 -0.006 0.000 1.118 29 W HN -0.138 nan 8.180 nan 0.000 0.675 30 Q N 2.173 122.015 119.800 0.071 0.000 2.300 30 Q HA 0.288 4.663 4.340 0.057 0.000 0.280 30 Q C -0.773 175.373 176.000 0.243 0.000 1.033 30 Q CA 0.338 56.225 55.803 0.140 0.000 0.903 30 Q CB 0.847 29.559 28.738 -0.044 0.000 1.195 30 Q HN 0.112 nan 8.270 nan 0.000 0.386 31 V N 5.527 125.623 119.914 0.303 0.000 2.735 31 V HA 0.424 4.578 4.120 0.057 0.000 0.310 31 V C -0.495 175.829 176.094 0.382 0.000 1.061 31 V CA -0.872 61.608 62.300 0.299 0.000 0.913 31 V CB 1.952 33.909 31.823 0.224 0.000 1.005 31 V HN 0.941 nan 8.190 nan 0.000 0.428 32 M N 4.767 124.518 119.600 0.251 0.000 2.088 32 M HA 0.552 5.066 4.480 0.057 0.000 0.346 32 M C -1.241 175.132 176.300 0.122 0.000 1.111 32 M CA -0.802 54.578 55.300 0.133 0.000 1.017 32 M CB 1.171 33.566 32.600 -0.341 0.000 1.568 32 M HN 0.648 nan 8.290 nan 0.000 0.445 33 L N 6.243 127.557 121.223 0.153 0.000 2.367 33 L HA 0.472 4.846 4.340 0.057 0.000 0.275 33 L C -1.852 175.117 176.870 0.165 0.000 1.129 33 L CA 0.633 55.551 54.840 0.131 0.000 0.839 33 L CB 0.557 42.669 42.059 0.089 0.000 1.133 33 L HN 0.711 nan 8.230 nan 0.000 0.453 34 F N 5.001 124.927 119.950 -0.041 0.000 2.569 34 F HA 0.526 5.087 4.527 0.057 0.000 0.312 34 F C 0.158 175.926 175.800 -0.052 0.000 1.109 34 F CA -0.762 57.200 58.000 -0.064 0.000 0.919 34 F CB 1.298 40.246 39.000 -0.087 0.000 1.211 34 F HN 0.559 nan 8.300 nan 0.000 0.446 35 R N 1.324 121.550 120.500 -0.457 0.000 2.562 35 R HA 0.362 4.736 4.340 0.057 0.000 0.217 35 R C -0.283 175.873 176.300 -0.239 0.000 1.234 35 R CA -0.417 55.511 56.100 -0.286 0.000 1.027 35 R CB 0.981 31.100 30.300 -0.302 0.000 1.525 35 R HN 0.615 nan 8.270 nan 0.000 0.527 36 S N 2.013 117.663 115.700 -0.084 0.000 2.571 36 S HA 0.102 4.607 4.470 0.057 0.000 0.297 36 S C -1.852 172.694 174.600 -0.091 0.000 1.234 36 S CA -1.417 56.736 58.200 -0.077 0.000 1.120 36 S CB 0.103 63.273 63.200 -0.050 0.000 0.923 36 S HN 0.313 nan 8.310 nan 0.000 0.504 37 P HA 0.110 nan 4.420 nan 0.000 0.272 37 P C -0.790 176.399 177.300 -0.184 0.000 1.230 37 P CA -0.404 62.629 63.100 -0.111 0.000 0.788 37 P CB 0.412 32.051 31.700 -0.102 0.000 0.949 38 Q N 1.692 121.395 119.800 -0.162 0.000 2.300 38 Q HA 0.102 4.477 4.340 0.057 0.000 0.262 38 Q C 0.333 176.047 176.000 -0.478 0.000 1.109 38 Q CA 0.690 56.338 55.803 -0.259 0.000 0.905 38 Q CB 0.205 28.974 28.738 0.051 0.000 1.280 38 Q HN 0.581 nan 8.270 nan 0.000 0.426 39 E N 1.092 120.683 120.200 -1.016 0.000 2.375 39 E HA 0.298 4.683 4.350 0.057 0.000 0.280 39 E C -1.162 174.885 176.600 -0.922 0.000 0.972 39 E CA -1.037 54.914 56.400 -0.748 0.000 0.782 39 E CB 0.861 30.355 29.700 -0.344 0.000 1.229 39 E HN 0.269 nan 8.360 nan 0.000 0.439 40 L N 3.065 124.078 121.223 -0.350 0.000 2.601 40 L HA 0.048 4.423 4.340 0.057 0.000 0.277 40 L C -0.467 176.341 176.870 -0.103 0.000 1.219 40 L CA 0.616 55.412 54.840 -0.074 0.000 0.915 40 L CB 0.191 42.268 42.059 0.029 0.000 1.160 40 L HN 0.870 nan 8.230 nan 0.000 0.494 41 L N 3.973 125.162 121.223 -0.055 0.000 2.445 41 L HA 0.278 4.653 4.340 0.057 0.000 0.207 41 L C 0.373 177.253 176.870 0.017 0.000 1.053 41 L CA 0.107 54.924 54.840 -0.038 0.000 0.841 41 L CB 0.320 42.346 42.059 -0.055 0.000 1.074 41 L HN 0.682 nan 8.230 nan 0.000 0.479 42 c N -1.801 116.837 118.600 0.064 0.000 3.231 42 c HA 0.537 5.141 4.570 0.057 0.000 0.343 42 c C 0.289 174.480 174.090 0.167 0.000 1.349 42 c CA -1.163 55.217 56.329 0.085 0.000 1.209 42 c CB 0.840 43.358 42.510 0.012 0.000 1.475 42 c HN 0.416 nan 8.230 nan 0.000 0.460 43 G N 0.245 109.156 108.800 0.185 0.000 2.557 43 G HA2 0.875 4.870 3.960 0.057 0.000 0.292 43 G HA3 0.875 4.870 3.960 0.057 0.000 0.292 43 G C -0.493 174.521 174.900 0.189 0.000 1.237 43 G CA 0.482 45.730 45.100 0.247 0.000 0.978 43 G HN 1.776 nan 8.290 nan 0.000 0.498 44 A N -1.053 121.897 122.820 0.218 0.000 2.483 44 A HA 0.833 5.187 4.320 0.057 0.000 0.294 44 A C -0.443 177.277 177.584 0.226 0.000 1.077 44 A CA 0.180 52.335 52.037 0.198 0.000 0.633 44 A CB 0.931 20.040 19.000 0.182 0.000 1.318 44 A HN 2.165 nan 8.150 nan 0.000 0.455 45 S N -0.784 115.051 115.700 0.225 0.000 2.556 45 S HA 0.685 5.190 4.470 0.057 0.000 0.271 45 S C -1.409 173.336 174.600 0.242 0.000 1.135 45 S CA -0.566 57.785 58.200 0.252 0.000 0.858 45 S CB 1.417 64.759 63.200 0.237 0.000 1.114 45 S HN 1.850 nan 8.310 nan 0.000 0.468 46 L N 2.941 124.324 121.223 0.266 0.000 2.260 46 L HA 0.581 4.955 4.340 0.057 0.000 0.289 46 L C 0.458 177.448 176.870 0.200 0.000 1.057 46 L CA -0.440 54.542 54.840 0.236 0.000 0.811 46 L CB 0.565 42.759 42.059 0.225 0.000 1.184 46 L HN 0.865 nan 8.230 nan 0.000 0.429 47 I N 1.108 121.799 120.570 0.200 0.000 4.181 47 I HA 0.418 4.622 4.170 0.057 0.000 0.331 47 I C 0.390 176.606 176.117 0.166 0.000 1.312 47 I CA 0.253 61.642 61.300 0.148 0.000 1.146 47 I CB 0.127 38.209 38.000 0.137 0.000 1.074 47 I HN 0.577 nan 8.210 nan 0.000 0.402 48 S N 0.390 116.239 115.700 0.249 0.000 2.703 48 S HA 0.211 4.715 4.470 0.057 0.000 0.273 48 S C -0.158 174.676 174.600 0.389 0.000 1.178 48 S CA -0.009 58.373 58.200 0.303 0.000 0.838 48 S CB 0.866 64.261 63.200 0.324 0.000 1.178 48 S HN 0.258 nan 8.310 nan 0.000 0.494 49 D N -0.491 120.156 120.400 0.412 0.000 2.378 49 D HA 0.076 4.750 4.640 0.057 0.000 0.227 49 D C 1.134 177.496 176.300 0.103 0.000 1.012 49 D CA 0.524 54.678 54.000 0.256 0.000 0.905 49 D CB -0.084 40.602 40.800 -0.189 0.000 0.895 49 D HN 0.394 nan 8.370 nan 0.000 0.532 50 R N -1.657 118.897 120.500 0.091 0.000 2.513 50 R HA 0.278 4.652 4.340 0.057 0.000 0.245 50 R C -1.023 175.085 176.300 -0.319 0.000 0.908 50 R CA -0.102 55.905 56.100 -0.155 0.000 1.023 50 R CB 0.368 30.511 30.300 -0.261 0.000 1.338 50 R HN 0.063 nan 8.270 nan 0.000 0.575 51 W N -0.280 121.083 121.300 0.104 0.000 2.702 51 W HA 0.616 5.310 4.660 0.057 0.000 0.331 51 W C -0.981 175.607 176.519 0.115 0.000 1.049 51 W CA -0.857 56.547 57.345 0.099 0.000 1.230 51 W CB 2.036 31.539 29.460 0.072 0.000 1.408 51 W HN -0.404 nan 8.180 nan 0.000 0.492 52 V N 4.554 124.695 119.914 0.378 0.000 2.588 52 V HA 0.413 4.568 4.120 0.057 0.000 0.304 52 V C -0.889 175.380 176.094 0.291 0.000 1.042 52 V CA -1.018 61.449 62.300 0.280 0.000 0.877 52 V CB 1.655 33.599 31.823 0.203 0.000 0.996 52 V HN 0.297 nan 8.190 nan 0.000 0.425 53 L N 4.040 125.413 121.223 0.250 0.000 2.307 53 L HA 0.846 5.220 4.340 0.057 0.000 0.282 53 L C 0.147 177.137 176.870 0.200 0.000 1.051 53 L CA 0.971 55.953 54.840 0.236 0.000 0.804 53 L CB 1.702 43.892 42.059 0.217 0.000 1.197 53 L HN 0.892 nan 8.230 nan 0.000 0.431 54 T N 2.443 117.104 114.554 0.178 0.000 2.681 54 T HA 0.821 5.205 4.350 0.057 0.000 0.296 54 T C -1.359 173.380 174.700 0.066 0.000 1.157 54 T CA -0.043 62.126 62.100 0.115 0.000 1.025 54 T CB 1.209 70.128 68.868 0.085 0.000 1.441 54 T HN 0.789 nan 8.240 nan 0.000 0.504 55 A N 0.599 123.406 122.820 -0.021 0.000 2.310 55 A HA 0.727 5.082 4.320 0.057 0.000 0.299 55 A C 1.505 178.980 177.584 -0.181 0.000 1.147 55 A CA 0.246 52.231 52.037 -0.086 0.000 0.818 55 A CB 0.318 19.230 19.000 -0.147 0.000 1.096 55 A HN 1.207 nan 8.150 nan 0.000 0.495 56 A N 1.209 123.868 122.820 -0.269 0.000 1.940 56 A HA -0.195 4.159 4.320 0.057 0.000 0.219 56 A C 1.798 179.146 177.584 -0.393 0.000 1.176 56 A CA 1.907 53.642 52.037 -0.504 0.000 0.631 56 A CB -1.010 17.256 19.000 -1.224 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.774 117.166 119.070 -0.217 0.000 2.559 57 H HA -0.029 4.561 4.556 0.057 0.000 0.273 57 H C 1.584 176.912 175.328 0.001 0.000 1.000 57 H CA 1.261 57.326 56.048 0.028 0.000 1.195 57 H CB -0.701 29.157 29.762 0.159 0.000 1.368 57 H HN 0.423 nan 8.280 nan 0.000 0.592 58 c N 1.307 119.651 118.600 -0.427 0.000 2.481 58 c HA 0.175 4.780 4.570 0.057 0.000 0.275 58 c C 1.176 175.198 174.090 -0.113 0.000 1.419 58 c CA -0.327 55.848 56.329 -0.258 0.000 1.773 58 c CB -0.643 41.733 42.510 -0.224 0.000 1.862 58 c HN 0.395 nan 8.230 nan 0.000 0.530 59 I N 0.807 121.320 120.570 -0.094 0.000 2.822 59 I HA 0.328 4.533 4.170 0.057 0.000 0.312 59 I C 0.859 176.956 176.117 -0.033 0.000 1.011 59 I CA 0.151 61.420 61.300 -0.052 0.000 1.105 59 I CB 1.129 39.105 38.000 -0.040 0.000 1.291 59 I HN 0.165 nan 8.210 nan 0.000 0.474 60 T N -0.310 114.222 114.554 -0.038 0.000 2.910 60 T HA 0.259 4.643 4.350 0.057 0.000 0.279 60 T C 1.093 175.765 174.700 -0.046 0.000 0.989 60 T CA -0.493 61.581 62.100 -0.043 0.000 0.968 60 T CB 1.306 70.150 68.868 -0.040 0.000 1.135 60 T HN 0.664 nan 8.240 nan 0.000 0.562 61 E N 1.018 121.183 120.200 -0.058 0.000 2.153 61 E HA -0.202 4.182 4.350 0.057 0.000 0.194 61 E C 1.247 177.822 176.600 -0.042 0.000 0.988 61 E CA 1.454 57.820 56.400 -0.057 0.000 0.811 61 E CB -0.750 28.901 29.700 -0.080 0.000 0.746 61 E HN 0.801 nan 8.360 nan 0.000 0.466 62 N N 0.894 119.571 118.700 -0.039 0.000 2.461 62 N HA -0.031 4.743 4.740 0.057 0.000 0.188 62 N C 0.577 176.070 175.510 -0.028 0.000 1.134 62 N CA 0.395 53.426 53.050 -0.031 0.000 0.878 62 N CB 0.231 38.700 38.487 -0.030 0.000 0.972 62 N HN 0.124 nan 8.380 nan 0.000 0.456 63 D N 0.209 120.591 120.400 -0.031 0.000 2.333 63 D HA 0.103 4.778 4.640 0.057 0.000 0.208 63 D C 0.217 176.500 176.300 -0.028 0.000 0.984 63 D CA 0.600 54.579 54.000 -0.034 0.000 0.873 63 D CB 0.707 41.483 40.800 -0.041 0.000 0.935 63 D HN 0.221 nan 8.370 nan 0.000 0.521 64 L N 0.512 121.726 121.223 -0.015 0.000 2.354 64 L HA 0.499 4.873 4.340 0.057 0.000 0.269 64 L C -0.500 176.389 176.870 0.032 0.000 1.005 64 L CA -0.781 54.062 54.840 0.005 0.000 0.819 64 L CB 2.486 44.547 42.059 0.002 0.000 1.311 64 L HN -0.304 nan 8.230 nan 0.000 0.423 65 L N 1.907 123.178 121.223 0.080 0.000 2.323 65 L HA 0.749 5.123 4.340 0.057 0.000 0.265 65 L C -0.649 176.279 176.870 0.097 0.000 1.012 65 L CA -1.135 53.757 54.840 0.086 0.000 0.820 65 L CB 2.397 44.528 42.059 0.120 0.000 1.334 65 L HN 0.336 nan 8.230 nan 0.000 0.427 66 V N -0.841 119.110 119.914 0.061 0.000 2.628 66 V HA 0.647 4.802 4.120 0.057 0.000 0.306 66 V C -0.600 175.504 176.094 0.017 0.000 1.045 66 V CA -0.805 61.533 62.300 0.064 0.000 0.905 66 V CB 1.678 33.548 31.823 0.077 0.000 0.997 66 V HN 0.719 nan 8.190 nan 0.000 0.436 67 R N 4.316 124.807 120.500 -0.015 0.000 2.310 67 R HA 0.735 5.110 4.340 0.057 0.000 0.324 67 R C -1.116 175.190 176.300 0.010 0.000 0.955 67 R CA -0.487 55.567 56.100 -0.075 0.000 0.830 67 R CB 1.906 32.053 30.300 -0.255 0.000 1.154 67 R HN 0.764 nan 8.270 nan 0.000 0.458 68 I N 0.936 121.534 120.570 0.046 0.000 2.441 68 I HA 0.385 4.590 4.170 0.057 0.000 0.295 68 I C 0.978 177.157 176.117 0.103 0.000 0.994 68 I CA -0.421 60.942 61.300 0.105 0.000 1.144 68 I CB 2.066 40.138 38.000 0.119 0.000 1.314 68 I HN 0.912 nan 8.210 nan 0.000 0.445 69 G N 3.801 112.682 108.800 0.135 0.000 2.132 69 G HA2 -0.213 3.781 3.960 0.057 0.000 0.234 69 G HA3 -0.213 3.781 3.960 0.057 0.000 0.234 69 G C 0.086 175.055 174.900 0.116 0.000 0.989 69 G CA -0.377 44.804 45.100 0.135 0.000 0.676 69 G HN 0.583 nan 8.290 nan 0.000 0.522 70 K N -1.157 119.347 120.400 0.173 0.000 2.118 70 K HA 0.589 4.943 4.320 0.057 0.000 0.264 70 K C 0.746 177.575 176.600 0.381 0.000 1.000 70 K CA -0.255 56.149 56.287 0.195 0.000 0.929 70 K CB 1.262 33.807 32.500 0.075 0.000 1.021 70 K HN 0.351 nan 8.250 nan 0.000 0.463 71 H N -0.248 118.945 119.070 0.204 0.000 2.067 71 H HA 0.116 4.706 4.556 0.057 0.000 0.220 71 H C 0.223 175.748 175.328 0.328 0.000 0.883 71 H CA 0.217 56.401 56.048 0.226 0.000 1.042 71 H CB 0.303 30.107 29.762 0.070 0.000 1.305 71 H HN 0.483 nan 8.280 nan 0.000 0.430 72 S N 0.762 116.563 115.700 0.168 0.000 2.558 72 S HA -0.008 4.497 4.470 0.057 0.000 0.288 72 S C 1.493 176.112 174.600 0.032 0.000 1.318 72 S CA -0.038 58.211 58.200 0.081 0.000 1.056 72 S CB 0.570 63.801 63.200 0.052 0.000 0.853 72 S HN 0.559 nan 8.310 nan 0.000 0.505 73 R N 1.747 122.257 120.500 0.016 0.000 2.115 73 R HA -0.058 4.316 4.340 0.057 0.000 0.226 73 R C 1.809 177.979 176.300 -0.218 0.000 1.100 73 R CA 1.964 57.922 56.100 -0.237 0.000 0.980 73 R CB -0.403 29.906 30.300 0.015 0.000 0.875 73 R HN 0.875 nan 8.270 nan 0.000 0.445 74 T N -2.903 111.599 114.554 -0.086 0.000 2.999 74 T HA 0.250 4.635 4.350 0.057 0.000 0.247 74 T C 0.821 175.498 174.700 -0.038 0.000 1.012 74 T CA -0.476 61.594 62.100 -0.050 0.000 1.048 74 T CB 0.091 68.958 68.868 -0.003 0.000 1.020 74 T HN 0.023 nan 8.240 nan 0.000 0.478 75 R N 1.166 121.654 120.500 -0.020 0.000 2.623 75 R HA 0.281 4.655 4.340 0.057 0.000 0.271 75 R C 0.057 176.374 176.300 0.029 0.000 1.043 75 R CA -0.272 55.834 56.100 0.008 0.000 1.083 75 R CB 0.388 30.690 30.300 0.003 0.000 0.974 75 R HN 0.510 nan 8.270 nan 0.000 0.436 76 Y N 1.790 122.036 120.300 -0.091 0.000 2.296 76 Y HA 0.195 4.779 4.550 0.057 0.000 0.396 76 Y C 0.309 176.156 175.900 -0.089 0.000 1.347 76 Y CA -0.499 57.537 58.100 -0.106 0.000 1.875 76 Y CB 0.771 39.180 38.460 -0.086 0.000 1.685 76 Y HN 0.505 nan 8.280 nan 0.000 0.642 77 R N 0.983 121.022 120.500 -0.769 0.000 2.725 77 R HA 0.126 4.500 4.340 0.057 0.000 0.254 77 R C -0.838 175.261 176.300 -0.334 0.000 1.076 77 R CA -0.109 55.548 56.100 -0.738 0.000 0.940 77 R CB 0.659 30.518 30.300 -0.734 0.000 1.260 77 R HN 0.967 nan 8.270 nan 0.000 0.466 78 N N 0.457 119.035 118.700 -0.203 0.000 2.900 78 N HA -0.204 4.570 4.740 0.057 0.000 0.240 78 N C 0.293 175.738 175.510 -0.108 0.000 0.953 78 N CA 1.524 54.504 53.050 -0.116 0.000 0.950 78 N CB -0.888 37.536 38.487 -0.105 0.000 1.102 78 N HN 0.308 nan 8.380 nan 0.000 0.593 79 V N 0.353 120.173 119.914 -0.157 0.000 2.948 79 V HA 0.026 4.180 4.120 0.057 0.000 0.234 79 V C 1.029 177.082 176.094 -0.069 0.000 1.205 79 V CA 0.999 63.201 62.300 -0.165 0.000 1.234 79 V CB 0.362 31.951 31.823 -0.389 0.000 1.020 79 V HN 0.420 nan 8.190 nan 0.000 0.491 80 E N 1.190 121.342 120.200 -0.080 0.000 2.349 80 E HA 0.318 4.703 4.350 0.057 0.000 0.262 80 E C -0.800 175.810 176.600 0.016 0.000 1.088 80 E CA -0.558 55.832 56.400 -0.016 0.000 0.899 80 E CB 0.859 30.541 29.700 -0.030 0.000 1.044 80 E HN 0.020 nan 8.360 nan 0.000 0.420 81 K N 2.582 123.004 120.400 0.037 0.000 2.426 81 K HA 0.427 4.781 4.320 0.057 0.000 0.254 81 K C -0.795 175.819 176.600 0.023 0.000 0.936 81 K CA -0.581 55.731 56.287 0.041 0.000 0.801 81 K CB 1.619 34.153 32.500 0.056 0.000 1.139 81 K HN 0.572 nan 8.250 nan 0.000 0.424 82 I N 1.412 121.990 120.570 0.013 0.000 2.339 82 I HA 0.208 4.412 4.170 0.057 0.000 0.290 82 I C 0.213 176.325 176.117 -0.008 0.000 0.994 82 I CA -0.513 60.776 61.300 -0.020 0.000 1.191 82 I CB 1.737 39.704 38.000 -0.056 0.000 1.343 82 I HN 0.350 nan 8.210 nan 0.000 0.458 83 S N 7.221 122.919 115.700 -0.002 0.000 2.521 83 S HA 0.664 5.168 4.470 0.057 0.000 0.295 83 S C -0.354 174.245 174.600 -0.001 0.000 1.098 83 S CA -0.756 57.444 58.200 -0.001 0.000 0.999 83 S CB 1.209 64.412 63.200 0.006 0.000 1.034 83 S HN 0.493 nan 8.310 nan 0.000 0.483 84 M N 3.529 123.122 119.600 -0.011 0.000 2.202 84 M HA 0.394 4.909 4.480 0.057 0.000 0.316 84 M C -0.650 175.634 176.300 -0.027 0.000 1.138 84 M CA -0.173 55.118 55.300 -0.015 0.000 1.151 84 M CB 0.452 33.039 32.600 -0.021 0.000 1.422 84 M HN 0.443 nan 8.290 nan 0.000 0.471 85 L N 0.725 121.929 121.223 -0.032 0.000 2.325 85 L HA 0.287 4.662 4.340 0.057 0.000 0.278 85 L C 1.081 177.908 176.870 -0.070 0.000 1.023 85 L CA -0.278 54.531 54.840 -0.051 0.000 0.811 85 L CB 1.507 43.543 42.059 -0.039 0.000 1.249 85 L HN 0.820 nan 8.230 nan 0.000 0.431 86 E N 1.916 122.058 120.200 -0.096 0.000 2.086 86 E HA -0.016 4.369 4.350 0.057 0.000 0.190 86 E C 0.002 176.531 176.600 -0.118 0.000 0.975 86 E CA 0.870 57.213 56.400 -0.095 0.000 0.813 86 E CB 0.640 30.280 29.700 -0.100 0.000 0.768 86 E HN 0.467 nan 8.360 nan 0.000 0.457 87 K N -0.263 120.043 120.400 -0.157 0.000 2.568 87 K HA 0.446 4.800 4.320 0.057 0.000 0.273 87 K C -1.764 174.648 176.600 -0.313 0.000 0.951 87 K CA -0.388 55.724 56.287 -0.293 0.000 0.854 87 K CB 1.708 33.961 32.500 -0.411 0.000 1.424 87 K HN -0.021 nan 8.250 nan 0.000 0.427 88 I N 3.422 123.741 120.570 -0.418 0.000 2.433 88 I HA 0.386 4.590 4.170 0.057 0.000 0.292 88 I C -1.137 174.735 176.117 -0.408 0.000 1.001 88 I CA -0.863 60.294 61.300 -0.237 0.000 1.119 88 I CB 1.328 39.269 38.000 -0.099 0.000 1.289 88 I HN 0.520 nan 8.210 nan 0.000 0.438 89 Y N 5.090 125.496 120.300 0.177 0.000 2.338 89 Y HA 0.472 5.056 4.550 0.057 0.000 0.328 89 Y C -0.121 176.012 175.900 0.389 0.000 0.965 89 Y CA -0.947 57.308 58.100 0.257 0.000 1.208 89 Y CB 1.586 40.204 38.460 0.263 0.000 1.132 89 Y HN 0.161 nan 8.280 nan 0.000 0.469 90 V N 3.429 123.557 119.914 0.356 0.000 2.509 90 V HA 0.090 4.244 4.120 0.057 0.000 0.284 90 V C 0.439 176.574 176.094 0.069 0.000 1.047 90 V CA -0.885 61.521 62.300 0.176 0.000 0.952 90 V CB 0.779 32.664 31.823 0.103 0.000 0.988 90 V HN 0.701 nan 8.190 nan 0.000 0.469 91 H N 7.975 126.768 119.070 -0.460 0.000 3.125 91 H HA 0.013 4.604 4.556 0.058 0.000 0.310 91 H C -1.452 173.723 175.328 -0.255 0.000 0.980 91 H CA -0.941 54.596 56.048 -0.851 0.000 1.422 91 H CB 1.577 30.805 29.762 -0.891 0.000 1.432 91 H HN 0.415 nan 8.280 nan 0.000 0.577 92 P HA -0.106 nan 4.420 nan 0.000 0.222 92 P C 0.693 178.063 177.300 0.116 0.000 1.147 92 P CA 1.239 64.344 63.100 0.009 0.000 0.790 92 P CB 0.234 31.924 31.700 -0.017 0.000 0.780 93 R N -2.142 118.531 120.500 0.289 0.000 2.334 93 R HA 0.101 4.475 4.340 0.057 0.000 0.216 93 R C 0.524 176.880 176.300 0.093 0.000 0.905 93 R CA -0.506 55.695 56.100 0.168 0.000 1.064 93 R CB -0.373 30.011 30.300 0.139 0.000 1.046 93 R HN 0.187 nan 8.270 nan 0.000 0.508 94 Y N 2.261 122.570 120.300 0.015 0.000 2.632 94 Y HA 0.011 4.595 4.550 0.057 0.000 0.329 94 Y C -0.332 175.571 175.900 0.005 0.000 1.174 94 Y CA -0.358 57.731 58.100 -0.018 0.000 1.469 94 Y CB 0.283 38.750 38.460 0.011 0.000 1.242 94 Y HN -0.099 nan 8.280 nan 0.000 0.540 95 N N 7.882 126.219 118.700 -0.605 0.000 2.607 95 N HA 0.068 4.843 4.740 0.057 0.000 0.271 95 N C -0.686 174.391 175.510 -0.723 0.000 1.142 95 N CA -0.934 51.752 53.050 -0.607 0.000 0.810 95 N CB 0.145 38.409 38.487 -0.372 0.000 1.306 95 N HN 0.769 nan 8.380 nan 0.000 0.536 96 W N 4.152 124.992 121.300 -0.767 0.000 1.867 96 W HA 0.093 4.787 4.660 0.056 0.000 0.424 96 W C 0.552 176.940 176.519 -0.218 0.000 0.739 96 W CA -0.285 56.786 57.345 -0.457 0.000 2.500 96 W CB -0.767 28.568 29.460 -0.209 0.000 0.709 96 W HN 0.603 nan 8.180 nan 0.000 0.441 97 E N 1.492 121.518 120.200 -0.291 0.000 2.853 97 E HA -0.395 3.990 4.350 0.057 0.000 0.230 97 E C 0.502 177.029 176.600 -0.122 0.000 0.973 97 E CA 2.864 59.153 56.400 -0.186 0.000 1.658 97 E CB -0.546 29.039 29.700 -0.193 0.000 1.570 97 E HN 0.686 nan 8.360 nan 0.000 0.441 98 N N -2.891 115.732 118.700 -0.128 0.000 3.378 98 N HA 0.188 4.962 4.740 0.057 0.000 0.294 98 N C -0.760 174.716 175.510 -0.055 0.000 1.544 98 N CA -0.603 52.401 53.050 -0.077 0.000 0.872 98 N CB 0.129 38.566 38.487 -0.083 0.000 1.670 98 N HN -0.010 nan 8.380 nan 0.000 0.551 99 L N -0.635 120.585 121.223 -0.004 0.000 2.912 99 L HA 0.355 4.730 4.340 0.057 0.000 0.240 99 L C -0.199 176.720 176.870 0.082 0.000 1.262 99 L CA -0.334 54.564 54.840 0.096 0.000 1.058 99 L CB -0.735 41.376 42.059 0.085 0.000 1.383 99 L HN 0.551 nan 8.230 nan 0.000 0.512 100 D N 1.301 121.705 120.400 0.008 0.000 2.424 100 D HA 0.080 4.755 4.640 0.057 0.000 0.244 100 D C 0.551 176.851 176.300 0.001 0.000 1.134 100 D CA 0.166 54.150 54.000 -0.027 0.000 0.881 100 D CB 0.532 41.287 40.800 -0.075 0.000 1.191 100 D HN 0.104 nan 8.370 nan 0.000 0.445 101 R N 1.475 121.927 120.500 -0.081 0.000 3.422 101 R HA -0.208 4.167 4.340 0.057 0.000 0.267 101 R C -0.730 175.537 176.300 -0.055 0.000 1.074 101 R CA 0.552 56.524 56.100 -0.212 0.000 0.718 101 R CB -1.546 28.418 30.300 -0.559 0.000 1.157 101 R HN 0.396 nan 8.270 nan 0.000 0.440 102 D N 1.251 121.672 120.400 0.036 0.000 2.551 102 D HA 0.309 4.984 4.640 0.057 0.000 0.223 102 D C -0.259 176.011 176.300 -0.050 0.000 1.144 102 D CA 0.166 54.187 54.000 0.035 0.000 1.025 102 D CB 0.137 41.033 40.800 0.159 0.000 1.085 102 D HN 0.387 nan 8.370 nan 0.000 0.506 103 I N 1.047 121.530 120.570 -0.145 0.000 2.827 103 I HA 0.662 4.867 4.170 0.057 0.000 0.298 103 I C -1.799 174.291 176.117 -0.046 0.000 1.235 103 I CA -0.620 60.656 61.300 -0.041 0.000 1.021 103 I CB 1.799 39.825 38.000 0.043 0.000 1.259 103 I HN 0.263 nan 8.210 nan 0.000 0.427 104 A N 7.042 129.952 122.820 0.150 0.000 2.549 104 A HA 0.799 5.153 4.320 0.057 0.000 0.297 104 A C -2.073 175.768 177.584 0.428 0.000 1.061 104 A CA -0.507 51.707 52.037 0.294 0.000 0.690 104 A CB 1.691 20.761 19.000 0.117 0.000 1.287 104 A HN 0.621 nan 8.150 nan 0.000 0.402 105 L N 1.648 123.203 121.223 0.554 0.000 2.329 105 L HA 0.588 4.963 4.340 0.057 0.000 0.279 105 L C -0.968 176.208 176.870 0.510 0.000 1.014 105 L CA -0.492 54.644 54.840 0.492 0.000 0.814 105 L CB 1.669 43.947 42.059 0.366 0.000 1.257 105 L HN 0.618 nan 8.230 nan 0.000 0.424 106 L N 3.887 125.367 121.223 0.429 0.000 2.305 106 L HA 0.496 4.871 4.340 0.057 0.000 0.284 106 L C -0.211 176.747 176.870 0.147 0.000 1.013 106 L CA -0.559 54.432 54.840 0.252 0.000 0.819 106 L CB 1.543 43.692 42.059 0.150 0.000 1.227 106 L HN 0.507 nan 8.230 nan 0.000 0.417 107 K N 4.389 124.746 120.400 -0.072 0.000 2.227 107 K HA 0.490 4.844 4.320 0.057 0.000 0.280 107 K C -0.580 175.838 176.600 -0.304 0.000 1.041 107 K CA -0.602 55.359 56.287 -0.543 0.000 0.905 107 K CB 0.941 33.008 32.500 -0.721 0.000 1.068 107 K HN 0.553 nan 8.250 nan 0.000 0.470 108 L N 4.847 125.888 121.223 -0.303 0.000 2.426 108 L HA 0.084 4.458 4.340 0.057 0.000 0.271 108 L C 1.625 178.400 176.870 -0.159 0.000 1.169 108 L CA -0.116 54.627 54.840 -0.162 0.000 0.836 108 L CB 0.594 42.588 42.059 -0.109 0.000 1.112 108 L HN 0.710 nan 8.230 nan 0.000 0.465 109 K N 1.457 121.797 120.400 -0.099 0.000 2.063 109 K HA -0.090 4.264 4.320 0.057 0.000 0.208 109 K C 0.146 176.700 176.600 -0.077 0.000 1.048 109 K CA 1.528 57.767 56.287 -0.080 0.000 0.928 109 K CB 0.070 32.538 32.500 -0.053 0.000 0.713 109 K HN 0.503 nan 8.250 nan 0.000 0.442 110 K N 0.125 120.482 120.400 -0.072 0.000 2.477 110 K HA 0.293 4.647 4.320 0.057 0.000 0.255 110 K C -2.780 173.778 176.600 -0.071 0.000 0.952 110 K CA -2.149 54.100 56.287 -0.064 0.000 0.826 110 K CB 2.232 34.705 32.500 -0.045 0.000 1.331 110 K HN -0.171 nan 8.250 nan 0.000 0.437 111 P HA -0.018 nan 4.420 nan 0.000 0.268 111 P C -0.464 176.790 177.300 -0.076 0.000 1.205 111 P CA -0.314 62.735 63.100 -0.085 0.000 0.771 111 P CB 0.780 32.414 31.700 -0.110 0.000 0.858 112 V N 5.342 125.230 119.914 -0.045 0.000 2.498 112 V HA 0.296 4.451 4.120 0.057 0.000 0.279 112 V C -2.062 173.989 176.094 -0.073 0.000 1.048 112 V CA -2.357 59.944 62.300 0.001 0.000 0.967 112 V CB 0.821 32.706 31.823 0.104 0.000 0.988 112 V HN 0.510 nan 8.190 nan 0.000 0.473 113 P HA 0.252 nan 4.420 nan 0.000 0.276 113 P C -0.840 176.531 177.300 0.118 0.000 1.230 113 P CA -0.122 62.934 63.100 -0.074 0.000 0.776 113 P CB 0.317 32.005 31.700 -0.019 0.000 0.888 114 F N 1.161 121.140 119.950 0.049 0.000 2.406 114 F HA 0.422 4.984 4.527 0.059 0.000 0.327 114 F C 1.613 177.461 175.800 0.080 0.000 1.153 114 F CA -0.217 57.826 58.000 0.072 0.000 1.218 114 F CB 0.167 39.213 39.000 0.077 0.000 1.215 114 F HN 0.425 nan 8.300 nan 0.000 0.570 115 S N -0.530 115.344 115.700 0.290 0.000 2.790 115 S HA 0.330 4.835 4.470 0.057 0.000 0.292 115 S C 0.046 174.654 174.600 0.012 0.000 1.197 115 S CA -0.783 57.510 58.200 0.155 0.000 0.851 115 S CB 1.234 64.550 63.200 0.193 0.000 1.217 115 S HN 0.350 nan 8.310 nan 0.000 0.526 116 D N -0.019 120.280 120.400 -0.169 0.000 2.265 116 D HA 0.011 4.685 4.640 0.057 0.000 0.208 116 D C 0.645 176.515 176.300 -0.716 0.000 0.977 116 D CA 1.557 55.245 54.000 -0.521 0.000 0.871 116 D CB -0.287 40.041 40.800 -0.788 0.000 0.925 116 D HN 0.605 nan 8.370 nan 0.000 0.485 117 Y N -0.796 119.485 120.300 -0.032 0.000 2.445 117 Y HA 0.368 4.952 4.550 0.057 0.000 0.247 117 Y C 0.673 176.551 175.900 -0.037 0.000 1.129 117 Y CA -0.228 57.838 58.100 -0.057 0.000 1.251 117 Y CB 0.967 39.406 38.460 -0.035 0.000 1.176 117 Y HN -0.201 nan 8.280 nan 0.000 0.522 118 I N 0.405 121.042 120.570 0.112 0.000 2.468 118 I HA 0.348 4.552 4.170 0.057 0.000 0.284 118 I C -1.297 174.849 176.117 0.049 0.000 1.038 118 I CA -0.500 60.873 61.300 0.121 0.000 1.083 118 I CB 1.579 39.711 38.000 0.219 0.000 1.223 118 I HN 0.045 nan 8.210 nan 0.000 0.443 119 H N 7.087 126.038 119.070 -0.198 0.000 3.123 119 H HA 0.423 5.013 4.556 0.057 0.000 0.346 119 H C -2.944 172.288 175.328 -0.159 0.000 1.138 119 H CA -1.015 54.782 56.048 -0.419 0.000 1.273 119 H CB 3.073 32.689 29.762 -0.244 0.000 1.926 119 H HN 0.196 nan 8.280 nan 0.000 0.524 120 P HA 0.127 nan 4.420 nan 0.000 0.277 120 P C -0.610 176.764 177.300 0.124 0.000 1.240 120 P CA -0.404 62.650 63.100 -0.076 0.000 0.798 120 P CB 1.614 33.204 31.700 -0.183 0.000 0.979 121 V N 2.513 122.423 119.914 -0.008 0.000 2.785 121 V HA 0.177 4.332 4.120 0.057 0.000 0.300 121 V C -0.055 175.871 176.094 -0.281 0.000 1.062 121 V CA -0.379 61.619 62.300 -0.502 0.000 1.029 121 V CB 0.880 32.108 31.823 -0.991 0.000 1.024 121 V HN 0.681 nan 8.190 nan 0.000 0.477 122 C N 6.026 125.109 119.300 -0.361 0.000 2.605 122 C HA 0.400 4.895 4.460 0.057 0.000 0.404 122 C C 0.395 175.359 174.990 -0.043 0.000 1.284 122 C CA -0.881 57.993 59.018 -0.240 0.000 2.199 122 C CB -0.504 26.895 27.740 -0.569 0.000 2.647 122 C HN 0.726 nan 8.230 nan 0.000 0.604 123 L N 4.996 126.271 121.223 0.087 0.000 2.395 123 L HA 0.363 4.737 4.340 0.057 0.000 0.269 123 L C -1.680 175.384 176.870 0.323 0.000 1.133 123 L CA -1.201 53.748 54.840 0.183 0.000 0.812 123 L CB 0.572 42.720 42.059 0.148 0.000 1.125 123 L HN 0.470 nan 8.230 nan 0.000 0.452 124 P HA 0.161 nan 4.420 nan 0.000 0.276 124 P C -1.603 175.804 177.300 0.178 0.000 1.244 124 P CA -0.439 62.780 63.100 0.198 0.000 0.801 124 P CB 1.083 32.858 31.700 0.125 0.000 1.006 125 D N -0.892 119.471 120.400 -0.062 0.000 2.592 125 D HA 0.231 4.906 4.640 0.057 0.000 0.259 125 D C 1.138 177.056 176.300 -0.636 0.000 1.144 125 D CA -0.838 53.102 54.000 -0.101 0.000 1.080 125 D CB 0.727 41.524 40.800 -0.005 0.000 1.225 125 D HN 0.189 nan 8.370 nan 0.000 0.619 126 K N -1.073 118.940 120.400 -0.644 0.000 2.103 126 K HA -0.268 4.086 4.320 0.057 0.000 0.207 126 K C 1.904 178.220 176.600 -0.474 0.000 1.048 126 K CA 1.545 57.367 56.287 -0.774 0.000 0.930 126 K CB -0.018 32.337 32.500 -0.242 0.000 0.716 126 K HN 0.454 nan 8.250 nan 0.000 0.444 127 Q N 0.536 120.145 119.800 -0.318 0.000 2.079 127 Q HA -0.090 4.285 4.340 0.057 0.000 0.200 127 Q C 0.384 176.210 176.000 -0.290 0.000 0.974 127 Q CA 1.395 57.052 55.803 -0.244 0.000 0.840 127 Q CB -0.164 28.466 28.738 -0.180 0.000 0.898 127 Q HN 0.182 nan 8.270 nan 0.000 0.430 128 T N -0.027 114.301 114.554 -0.378 0.000 2.784 128 T HA 0.184 4.568 4.350 0.057 0.000 0.291 128 T C 0.678 175.174 174.700 -0.339 0.000 0.942 128 T CA 0.591 62.440 62.100 -0.419 0.000 1.161 128 T CB -0.241 68.220 68.868 -0.678 0.000 0.885 128 T HN 0.469 nan 8.240 nan 0.000 0.534 129 L N 2.449 123.589 121.223 -0.139 0.000 2.962 129 L HA -0.156 4.218 4.340 0.057 0.000 0.424 129 L C 0.858 177.631 176.870 -0.161 0.000 0.702 129 L CA 0.461 55.278 54.840 -0.039 0.000 3.054 129 L CB -1.387 40.650 42.059 -0.037 0.000 0.739 129 L HN 0.517 nan 8.230 nan 0.000 0.730 130 L N 2.649 123.711 121.223 -0.270 0.000 2.416 130 L HA 0.241 4.615 4.340 0.057 0.000 0.243 130 L C 0.695 177.329 176.870 -0.393 0.000 1.373 130 L CA 1.087 55.706 54.840 -0.369 0.000 1.227 130 L CB -0.429 41.361 42.059 -0.448 0.000 1.428 130 L HN 0.043 nan 8.230 nan 0.000 0.425 131 R N 1.830 122.034 120.500 -0.494 0.000 2.750 131 R HA 0.730 5.105 4.340 0.057 0.000 0.281 131 R C -0.217 175.848 176.300 -0.391 0.000 0.972 131 R CA -0.873 54.884 56.100 -0.572 0.000 0.912 131 R CB 1.379 31.049 30.300 -1.051 0.000 1.187 131 R HN 0.406 nan 8.270 nan 0.000 0.464 132 A N 0.899 123.572 122.820 -0.245 0.000 2.546 132 A HA 0.391 4.746 4.320 0.057 0.000 0.243 132 A C 1.295 178.870 177.584 -0.014 0.000 1.063 132 A CA 1.168 53.137 52.037 -0.114 0.000 0.757 132 A CB -0.470 18.479 19.000 -0.086 0.000 0.991 132 A HN 0.976 nan 8.150 nan 0.000 0.503 133 G N 0.833 109.660 108.800 0.045 0.000 2.299 133 G HA2 -0.250 3.744 3.960 0.057 0.000 0.237 133 G HA3 -0.250 3.744 3.960 0.057 0.000 0.237 133 G C 0.172 175.208 174.900 0.225 0.000 1.027 133 G CA 0.402 45.578 45.100 0.127 0.000 0.619 133 G HN 0.820 nan 8.290 nan 0.000 0.513 134 Y N 2.115 122.392 120.300 -0.038 0.000 2.610 134 Y HA 0.480 5.062 4.550 0.053 0.000 0.332 134 Y C 1.224 177.121 175.900 -0.005 0.000 1.201 134 Y CA -0.229 57.852 58.100 -0.031 0.000 1.465 134 Y CB 0.514 38.940 38.460 -0.056 0.000 1.283 134 Y HN 0.171 nan 8.280 nan 0.000 0.563 135 K N 1.924 122.381 120.400 0.096 0.000 2.156 135 K HA 0.638 4.992 4.320 0.057 0.000 0.271 135 K C 0.332 176.925 176.600 -0.012 0.000 0.995 135 K CA -0.512 55.807 56.287 0.054 0.000 0.890 135 K CB 1.390 33.912 32.500 0.037 0.000 1.073 135 K HN 0.853 nan 8.250 nan 0.000 0.454 136 G N 1.247 109.943 108.800 -0.173 0.000 2.685 136 G HA2 0.509 4.504 3.960 0.057 0.000 0.298 136 G HA3 0.509 4.504 3.960 0.057 0.000 0.298 136 G C -1.351 173.170 174.900 -0.633 0.000 1.277 136 G CA -0.668 44.039 45.100 -0.655 0.000 0.986 136 G HN 0.511 nan 8.290 nan 0.000 0.487 137 R N -0.396 119.796 120.500 -0.514 0.000 2.494 137 R HA 0.625 5.000 4.340 0.057 0.000 0.305 137 R C -1.441 174.720 176.300 -0.231 0.000 0.959 137 R CA -0.423 55.552 56.100 -0.209 0.000 0.864 137 R CB 1.950 32.297 30.300 0.078 0.000 1.159 137 R HN 0.307 nan 8.270 nan 0.000 0.446 138 V N 3.152 122.987 119.914 -0.133 0.000 2.555 138 V HA 0.499 4.654 4.120 0.057 0.000 0.302 138 V C -0.319 175.724 176.094 -0.084 0.000 1.038 138 V CA -0.667 61.629 62.300 -0.007 0.000 0.887 138 V CB 2.019 33.931 31.823 0.148 0.000 0.991 138 V HN 0.990 nan 8.190 nan 0.000 0.434 139 T N 0.675 115.185 114.554 -0.073 0.000 2.876 139 T HA 0.946 5.330 4.350 0.057 0.000 0.289 139 T C -0.111 174.457 174.700 -0.220 0.000 1.014 139 T CA -0.355 61.622 62.100 -0.205 0.000 0.986 139 T CB 2.032 70.757 68.868 -0.240 0.000 1.021 139 T HN 1.329 nan 8.240 nan 0.000 0.458 140 G N 0.113 108.695 108.800 -0.363 0.000 2.349 140 G HA2 0.432 4.426 3.960 0.057 0.000 0.294 140 G HA3 0.432 4.426 3.960 0.057 0.000 0.294 140 G C -1.311 173.363 174.900 -0.378 0.000 1.380 140 G CA -0.862 44.035 45.100 -0.337 0.000 0.811 140 G HN 0.651 nan 8.290 nan 0.000 0.519 141 W N 0.981 122.281 121.300 0.001 0.000 2.966 141 W HA 0.372 5.068 4.660 0.060 0.000 0.406 141 W C 1.102 177.627 176.519 0.009 0.000 1.027 141 W CA -0.227 57.115 57.345 -0.005 0.000 1.930 141 W CB 0.872 30.336 29.460 0.008 0.000 1.144 141 W HN 0.816 nan 8.180 nan 0.000 0.626 142 G N 1.631 110.538 108.800 0.178 0.000 2.716 142 G HA2 -0.019 3.975 3.960 0.057 0.000 0.251 142 G HA3 -0.019 3.975 3.960 0.057 0.000 0.251 142 G C 0.335 175.290 174.900 0.092 0.000 1.224 142 G CA -0.303 44.871 45.100 0.123 0.000 0.891 142 G HN -0.080 nan 8.290 nan 0.000 0.561 143 N N -0.929 117.816 118.700 0.075 0.000 2.381 143 N HA 0.054 4.828 4.740 0.057 0.000 0.241 143 N C 1.449 176.989 175.510 0.050 0.000 1.279 143 N CA -0.311 52.777 53.050 0.062 0.000 0.896 143 N CB 1.069 39.591 38.487 0.058 0.000 1.118 143 N HN 0.325 nan 8.380 nan 0.000 0.438 144 L N -0.108 121.142 121.223 0.046 0.000 2.446 144 L HA 0.129 4.503 4.340 0.057 0.000 0.219 144 L C 0.909 177.802 176.870 0.038 0.000 1.116 144 L CA 0.573 55.436 54.840 0.038 0.000 0.844 144 L CB -0.101 41.981 42.059 0.038 0.000 0.970 144 L HN 0.590 nan 8.230 nan 0.000 0.457 145 R N -0.848 119.676 120.500 0.039 0.000 2.764 145 R HA 0.235 4.610 4.340 0.057 0.000 0.276 145 R C -1.154 175.171 176.300 0.041 0.000 1.021 145 R CA -0.937 55.184 56.100 0.035 0.000 0.870 145 R CB 0.627 30.943 30.300 0.027 0.000 1.293 145 R HN -0.164 nan 8.270 nan 0.000 0.469 146 E N 0.765 120.987 120.200 0.037 0.000 2.404 146 E HA 0.017 4.401 4.350 0.057 0.000 0.261 146 E C 0.057 176.699 176.600 0.071 0.000 1.074 146 E CA 0.526 56.960 56.400 0.056 0.000 0.917 146 E CB 1.137 30.864 29.700 0.045 0.000 0.965 146 E HN 0.718 nan 8.360 nan 0.000 0.433 147 T N -0.939 113.682 114.554 0.111 0.000 3.054 147 T HA 0.111 4.496 4.350 0.057 0.000 0.259 147 T C 0.383 175.217 174.700 0.223 0.000 1.092 147 T CA 0.087 62.267 62.100 0.133 0.000 1.121 147 T CB -0.126 68.813 68.868 0.119 0.000 0.912 147 T HN 0.607 nan 8.240 nan 0.000 0.489 151 Q N 4.728 124.559 119.800 0.051 0.000 2.245 151 Q HA 0.554 4.929 4.340 0.057 0.000 0.256 151 Q C -2.458 173.582 176.000 0.066 0.000 0.942 151 Q CA -1.887 53.955 55.803 0.064 0.000 0.896 151 Q CB 1.535 30.312 28.738 0.064 0.000 1.272 151 Q HN 0.190 nan 8.270 nan 0.000 0.442 152 P HA -0.009 nan 4.420 nan 0.000 0.277 152 P C 0.137 177.490 177.300 0.089 0.000 1.240 152 P CA -0.137 63.007 63.100 0.072 0.000 0.798 152 P CB 1.301 33.036 31.700 0.059 0.000 0.979 153 S N 1.158 116.896 115.700 0.063 0.000 2.446 153 S HA 0.063 4.567 4.470 0.057 0.000 0.225 153 S C 0.936 175.573 174.600 0.061 0.000 1.016 153 S CA 0.653 58.889 58.200 0.060 0.000 0.943 153 S CB -0.769 62.458 63.200 0.045 0.000 0.786 153 S HN 0.495 nan 8.310 nan 0.000 0.508 154 V N -1.523 118.402 119.914 0.018 0.000 3.102 154 V HA 0.719 4.873 4.120 0.057 0.000 0.312 154 V C -0.248 175.761 176.094 -0.140 0.000 1.135 154 V CA -1.613 60.620 62.300 -0.111 0.000 1.022 154 V CB 1.157 32.707 31.823 -0.454 0.000 1.056 154 V HN 0.286 nan 8.190 nan 0.000 0.436 155 L N 2.711 123.746 121.223 -0.313 0.000 2.615 155 L HA 0.219 4.594 4.340 0.057 0.000 0.284 155 L C 0.204 176.799 176.870 -0.458 0.000 1.237 155 L CA 1.262 55.676 54.840 -0.711 0.000 0.905 155 L CB -0.138 41.489 42.059 -0.720 0.000 1.149 155 L HN 0.851 nan 8.230 nan 0.000 0.499 156 Q N 3.882 123.405 119.800 -0.462 0.000 2.235 156 Q HA 0.564 4.938 4.340 0.057 0.000 0.256 156 Q C -1.026 174.716 176.000 -0.430 0.000 0.951 156 Q CA -0.636 54.957 55.803 -0.350 0.000 0.890 156 Q CB 2.136 30.726 28.738 -0.248 0.000 1.279 156 Q HN 0.537 nan 8.270 nan 0.000 0.444 157 V N 1.401 120.965 119.914 -0.583 0.000 2.628 157 V HA 0.685 4.839 4.120 0.057 0.000 0.306 157 V C -0.536 174.894 176.094 -1.107 0.000 1.045 157 V CA -0.750 61.120 62.300 -0.717 0.000 0.905 157 V CB 2.182 33.589 31.823 -0.694 0.000 0.997 157 V HN 0.523 nan 8.190 nan 0.000 0.436 158 V N 4.039 123.527 119.914 -0.710 0.000 2.932 158 V HA 0.606 4.760 4.120 0.057 0.000 0.307 158 V C -1.407 174.583 176.094 -0.173 0.000 1.147 158 V CA -0.623 61.316 62.300 -0.602 0.000 0.951 158 V CB 2.749 34.421 31.823 -0.251 0.000 1.031 158 V HN 0.938 nan 8.190 nan 0.000 0.426 159 N N 5.856 124.620 118.700 0.107 0.000 2.408 159 N HA 0.675 5.449 4.740 0.057 0.000 0.280 159 N C -1.210 174.413 175.510 0.188 0.000 1.002 159 N CA -0.204 52.954 53.050 0.179 0.000 0.907 159 N CB 1.933 40.605 38.487 0.309 0.000 1.161 159 N HN 0.583 nan 8.380 nan 0.000 0.488 160 L N 2.796 124.029 121.223 0.018 0.000 2.385 160 L HA 0.547 4.922 4.340 0.057 0.000 0.273 160 L C -2.380 174.424 176.870 -0.110 0.000 0.990 160 L CA -1.954 52.818 54.840 -0.113 0.000 0.821 160 L CB 2.847 44.946 42.059 0.067 0.000 1.279 160 L HN 0.236 nan 8.230 nan 0.000 0.412 161 P HA 0.272 nan 4.420 nan 0.000 0.285 161 P C -0.439 176.836 177.300 -0.042 0.000 1.259 161 P CA -0.306 62.715 63.100 -0.132 0.000 0.794 161 P CB 1.111 32.692 31.700 -0.197 0.000 0.940 162 I N 2.324 122.912 120.570 0.031 0.000 2.648 162 I HA 0.042 4.246 4.170 0.057 0.000 0.284 162 I C 0.634 176.701 176.117 -0.082 0.000 1.153 162 I CA -0.113 61.167 61.300 -0.032 0.000 1.426 162 I CB 0.454 38.390 38.000 -0.107 0.000 1.381 162 I HN 0.046 nan 8.210 nan 0.000 0.571 163 V N 5.929 125.771 119.914 -0.120 0.000 2.481 163 V HA 0.133 4.287 4.120 0.057 0.000 0.286 163 V C 0.037 176.048 176.094 -0.138 0.000 1.042 163 V CA -0.836 61.334 62.300 -0.216 0.000 0.928 163 V CB 1.397 32.914 31.823 -0.508 0.000 0.986 163 V HN 0.652 nan 8.190 nan 0.000 0.462 164 E N 2.809 122.940 120.200 -0.116 0.000 2.608 164 E HA -0.051 4.334 4.350 0.057 0.000 0.259 164 E C 1.124 177.693 176.600 -0.052 0.000 0.951 164 E CA 0.328 56.685 56.400 -0.071 0.000 0.945 164 E CB 0.185 29.857 29.700 -0.046 0.000 0.916 164 E HN 0.530 nan 8.360 nan 0.000 0.477 165 R N 4.733 125.216 120.500 -0.028 0.000 2.083 165 R HA -0.139 4.236 4.340 0.057 0.000 0.237 165 R C -0.838 175.465 176.300 0.005 0.000 1.137 165 R CA 1.573 57.672 56.100 -0.001 0.000 0.951 165 R CB -0.849 29.456 30.300 0.008 0.000 0.851 165 R HN 0.452 nan 8.270 nan 0.000 0.434 166 P HA -0.113 nan 4.420 nan 0.000 0.217 166 P C 1.286 178.605 177.300 0.032 0.000 1.150 166 P CA 0.992 64.100 63.100 0.015 0.000 0.832 166 P CB 0.046 31.752 31.700 0.011 0.000 0.787 167 V N -0.621 119.307 119.914 0.024 0.000 2.343 167 V HA -0.269 3.885 4.120 0.057 0.000 0.247 167 V C 2.639 178.794 176.094 0.102 0.000 1.051 167 V CA 2.020 64.352 62.300 0.054 0.000 1.036 167 V CB -1.365 30.467 31.823 0.015 0.000 0.654 167 V HN 0.258 nan 8.190 nan 0.000 0.451 168 c N -0.009 118.617 118.600 0.043 0.000 2.440 168 c HA -0.111 4.494 4.570 0.057 0.000 0.278 168 c C 2.824 177.009 174.090 0.159 0.000 1.295 168 c CA 1.032 57.443 56.329 0.137 0.000 1.738 168 c CB -0.991 41.573 42.510 0.091 0.000 1.987 168 c HN 0.543 nan 8.230 nan 0.000 0.492 169 K N 0.700 121.147 120.400 0.077 0.000 2.063 169 K HA -0.132 4.223 4.320 0.057 0.000 0.208 169 K C 2.081 178.722 176.600 0.068 0.000 1.048 169 K CA 1.738 58.053 56.287 0.046 0.000 0.928 169 K CB -0.317 32.195 32.500 0.020 0.000 0.713 169 K HN 0.560 nan 8.250 nan 0.000 0.442 170 A N 1.075 123.947 122.820 0.087 0.000 2.167 170 A HA -0.071 4.284 4.320 0.057 0.000 0.214 170 A C 1.988 179.643 177.584 0.118 0.000 1.151 170 A CA 1.358 53.448 52.037 0.087 0.000 0.735 170 A CB -0.309 18.738 19.000 0.078 0.000 0.802 170 A HN 0.352 nan 8.150 nan 0.000 0.467 171 S N -1.879 113.931 115.700 0.183 0.000 2.562 171 S HA 0.146 4.650 4.470 0.057 0.000 0.221 171 S C 0.660 175.358 174.600 0.164 0.000 0.975 171 S CA 0.874 59.197 58.200 0.204 0.000 0.918 171 S CB -0.279 63.143 63.200 0.370 0.000 0.772 171 S HN 0.481 nan 8.310 nan 0.000 0.531 172 T N -0.271 114.374 114.554 0.151 0.000 2.821 172 T HA 0.510 4.894 4.350 0.057 0.000 0.306 172 T C -0.387 174.354 174.700 0.068 0.000 1.313 172 T CA -0.797 61.382 62.100 0.133 0.000 1.012 172 T CB 1.373 70.379 68.868 0.230 0.000 1.298 172 T HN -0.030 nan 8.240 nan 0.000 0.502 173 R N 1.586 122.115 120.500 0.049 0.000 2.312 173 R HA 0.369 4.743 4.340 0.057 0.000 0.205 173 R C 0.498 176.795 176.300 -0.005 0.000 0.904 173 R CA -0.071 56.041 56.100 0.019 0.000 1.052 173 R CB -0.515 29.796 30.300 0.019 0.000 1.014 173 R HN 0.592 nan 8.270 nan 0.000 0.503 174 I N 1.971 122.535 120.570 -0.010 0.000 2.588 174 I HA 0.023 4.228 4.170 0.057 0.000 0.283 174 I C 0.968 177.012 176.117 -0.121 0.000 1.119 174 I CA -0.137 61.126 61.300 -0.062 0.000 1.419 174 I CB 0.520 38.484 38.000 -0.060 0.000 1.394 174 I HN -0.215 nan 8.210 nan 0.000 0.562 175 R N 6.391 126.820 120.500 -0.118 0.000 2.421 175 R HA 0.193 4.567 4.340 0.057 0.000 0.305 175 R C -0.699 175.489 176.300 -0.185 0.000 1.039 175 R CA -0.360 55.667 56.100 -0.121 0.000 1.003 175 R CB 0.297 30.542 30.300 -0.091 0.000 0.959 175 R HN 0.428 nan 8.270 nan 0.000 0.427 176 I N 5.667 126.131 120.570 -0.177 0.000 2.281 176 I HA 0.049 4.253 4.170 0.057 0.000 0.293 176 I C 1.064 177.118 176.117 -0.105 0.000 1.085 176 I CA -0.089 61.093 61.300 -0.197 0.000 1.257 176 I CB 0.097 37.996 38.000 -0.168 0.000 1.430 176 I HN 0.692 nan 8.210 nan 0.000 0.489 177 T N 0.686 115.181 114.554 -0.099 0.000 2.788 177 T HA 0.080 4.464 4.350 0.057 0.000 0.287 177 T C 1.026 175.709 174.700 -0.028 0.000 1.007 177 T CA -0.386 61.676 62.100 -0.063 0.000 1.005 177 T CB 1.268 70.094 68.868 -0.070 0.000 1.012 177 T HN 0.522 nan 8.240 nan 0.000 0.530 178 D N 0.050 120.431 120.400 -0.032 0.000 2.265 178 D HA -0.113 4.562 4.640 0.057 0.000 0.208 178 D C 1.214 177.491 176.300 -0.038 0.000 0.977 178 D CA 0.962 54.943 54.000 -0.033 0.000 0.871 178 D CB -0.183 40.584 40.800 -0.055 0.000 0.925 178 D HN 0.512 nan 8.370 nan 0.000 0.485 179 N N -0.498 118.188 118.700 -0.022 0.000 2.268 179 N HA 0.113 4.887 4.740 0.057 0.000 0.204 179 N C -0.279 175.303 175.510 0.120 0.000 1.124 179 N CA 0.200 53.257 53.050 0.010 0.000 0.838 179 N CB 0.452 38.910 38.487 -0.049 0.000 0.994 179 N HN 0.328 nan 8.380 nan 0.000 0.489 180 M N 0.130 119.813 119.600 0.139 0.000 2.572 180 M HA 0.470 4.985 4.480 0.057 0.000 0.299 180 M C -1.104 175.350 176.300 0.257 0.000 1.205 180 M CA -1.046 54.325 55.300 0.118 0.000 0.876 180 M CB 2.485 35.073 32.600 -0.021 0.000 1.728 180 M HN -0.044 nan 8.290 nan 0.000 0.458 181 F N -0.924 119.091 119.950 0.109 0.000 2.650 181 F HA 0.921 5.480 4.527 0.053 0.000 0.320 181 F C -1.446 174.435 175.800 0.134 0.000 1.091 181 F CA -1.250 56.775 58.000 0.041 0.000 0.962 181 F CB 0.905 39.835 39.000 -0.118 0.000 1.363 181 F HN 0.540 nan 8.300 nan 0.000 0.482 182 c N 1.526 120.295 118.600 0.282 0.000 2.529 182 c HA 1.006 5.611 4.570 0.057 0.000 0.329 182 c C -0.095 174.088 174.090 0.156 0.000 1.194 182 c CA -0.441 56.046 56.329 0.264 0.000 1.779 182 c CB 0.803 43.474 42.510 0.268 0.000 2.322 182 c HN 1.151 nan 8.230 nan 0.000 0.500 183 A N 0.938 123.844 122.820 0.143 0.000 2.520 183 A HA 0.819 5.174 4.320 0.057 0.000 0.298 183 A C -1.080 176.592 177.584 0.146 0.000 1.051 183 A CA -0.383 51.685 52.037 0.052 0.000 0.690 183 A CB 0.536 19.484 19.000 -0.086 0.000 1.281 183 A HN 0.645 nan 8.150 nan 0.000 0.402 184 F N 1.160 121.258 119.950 0.247 0.000 2.378 184 F HA 0.356 4.911 4.527 0.046 0.000 0.319 184 F C 1.626 177.581 175.800 0.259 0.000 1.155 184 F CA -0.182 57.944 58.000 0.210 0.000 1.157 184 F CB 0.961 40.049 39.000 0.147 0.000 1.252 184 F HN 0.516 nan 8.300 nan 0.000 0.550 185 K N 0.468 121.116 120.400 0.414 0.000 2.356 185 K HA 0.079 4.434 4.320 0.057 0.000 0.195 185 K C -0.029 176.687 176.600 0.194 0.000 1.037 185 K CA 0.110 56.577 56.287 0.300 0.000 1.014 185 K CB -0.214 32.437 32.500 0.250 0.000 0.815 185 K HN 0.534 nan 8.250 nan 0.000 0.507 186 K N 0.841 121.013 120.400 -0.381 0.000 3.123 186 K HA -0.241 4.114 4.320 0.057 0.000 0.482 186 K C 0.130 176.394 176.600 -0.560 0.000 2.315 186 K CA 0.971 56.871 56.287 -0.645 0.000 1.724 186 K CB -0.091 31.615 32.500 -1.324 0.000 0.909 186 K HN 0.182 nan 8.250 nan 0.000 0.358 187 R N 0.674 121.027 120.500 -0.245 0.000 2.637 187 R HA 0.132 4.507 4.340 0.057 0.000 0.446 187 R C 0.315 176.733 176.300 0.196 0.000 1.024 187 R CA 0.000 56.129 56.100 0.047 0.000 1.080 187 R CB 1.293 31.610 30.300 0.030 0.000 1.421 187 R HN 0.674 nan 8.270 nan 0.000 0.593 188 G N 0.204 109.204 108.800 0.333 0.000 2.484 188 G HA2 0.161 4.156 3.960 0.057 0.000 0.235 188 G HA3 0.161 4.156 3.960 0.057 0.000 0.235 188 G C -0.410 174.673 174.900 0.306 0.000 1.282 188 G CA 0.491 45.802 45.100 0.351 0.000 0.857 188 G HN 0.139 nan 8.290 nan 0.000 0.571 189 D N -0.946 119.567 120.400 0.189 0.000 2.710 189 D HA 0.524 5.198 4.640 0.057 0.000 0.276 189 D C -0.590 175.779 176.300 0.115 0.000 1.267 189 D CA -0.061 54.036 54.000 0.161 0.000 0.772 189 D CB 1.700 42.575 40.800 0.125 0.000 1.299 189 D HN 0.672 nan 8.370 nan 0.000 0.421 190 A N 0.336 123.225 122.820 0.115 0.000 2.306 190 A HA 0.712 5.067 4.320 0.057 0.000 0.330 190 A C -0.138 177.468 177.584 0.037 0.000 1.146 190 A CA -0.332 51.751 52.037 0.078 0.000 0.827 190 A CB 0.747 19.806 19.000 0.099 0.000 1.178 190 A HN 0.595 nan 8.150 nan 0.000 0.490 191 c N -0.274 118.349 118.600 0.039 0.000 2.710 191 c HA 0.549 5.154 4.570 0.057 0.000 0.367 191 c C 1.881 175.999 174.090 0.047 0.000 1.315 191 c CA -0.144 56.206 56.329 0.036 0.000 1.764 191 c CB 1.542 44.078 42.510 0.044 0.000 2.182 191 c HN 1.105 nan 8.230 nan 0.000 0.491 192 E N 1.020 121.252 120.200 0.054 0.000 2.118 192 E HA -0.084 4.301 4.350 0.057 0.000 0.195 192 E C 2.010 178.664 176.600 0.090 0.000 0.992 192 E CA 2.015 58.462 56.400 0.079 0.000 0.804 192 E CB -0.624 29.122 29.700 0.077 0.000 0.741 192 E HN 0.871 nan 8.360 nan 0.000 0.458 193 G N -0.016 108.834 108.800 0.084 0.000 2.535 193 G HA2 -0.201 3.794 3.960 0.057 0.000 0.218 193 G HA3 -0.201 3.794 3.960 0.057 0.000 0.218 193 G C 0.970 175.944 174.900 0.125 0.000 1.122 193 G CA 0.870 46.031 45.100 0.101 0.000 0.769 193 G HN 0.252 nan 8.290 nan 0.000 0.549 194 D N 0.327 120.788 120.400 0.102 0.000 2.348 194 D HA 0.065 4.740 4.640 0.057 0.000 0.211 194 D C 1.142 177.498 176.300 0.094 0.000 0.998 194 D CA 0.103 54.162 54.000 0.098 0.000 0.873 194 D CB 0.174 41.016 40.800 0.070 0.000 0.925 194 D HN 0.072 nan 8.370 nan 0.000 0.524 195 S N -0.446 115.304 115.700 0.083 0.000 2.561 195 S HA 0.253 4.757 4.470 0.057 0.000 0.294 195 S C 1.589 176.209 174.600 0.034 0.000 1.294 195 S CA 0.911 59.151 58.200 0.067 0.000 1.055 195 S CB 0.859 64.118 63.200 0.098 0.000 0.819 195 S HN 0.496 nan 8.310 nan 0.000 0.503 196 G N 2.105 110.922 108.800 0.029 0.000 2.267 196 G HA2 -0.214 3.780 3.960 0.057 0.000 0.257 196 G HA3 -0.214 3.780 3.960 0.057 0.000 0.257 196 G C 0.473 175.445 174.900 0.119 0.000 0.998 196 G CA 0.121 45.247 45.100 0.044 0.000 0.620 196 G HN 1.137 nan 8.290 nan 0.000 0.529 197 G N 0.739 109.623 108.800 0.140 0.000 2.651 197 G HA2 0.583 4.577 3.960 0.057 0.000 0.260 197 G HA3 0.583 4.577 3.960 0.057 0.000 0.260 197 G C -2.146 172.883 174.900 0.215 0.000 1.216 197 G CA -0.190 45.013 45.100 0.170 0.000 0.913 197 G HN 0.383 nan 8.290 nan 0.000 0.535 198 P HA 0.326 nan 4.420 nan 0.000 0.292 198 P C -1.440 176.049 177.300 0.316 0.000 1.283 198 P CA -0.637 62.622 63.100 0.265 0.000 0.835 198 P CB 1.571 33.406 31.700 0.224 0.000 1.017 199 F N 4.210 124.292 119.950 0.220 0.000 2.388 199 F HA 0.452 5.010 4.527 0.051 0.000 0.358 199 F C -1.162 174.743 175.800 0.175 0.000 1.122 199 F CA -0.535 57.572 58.000 0.179 0.000 1.056 199 F CB 0.808 39.885 39.000 0.128 0.000 1.155 199 F HN 0.017 nan 8.300 nan 0.000 0.461 200 V N 7.248 127.144 119.914 -0.030 0.000 2.735 200 V HA 0.508 4.662 4.120 0.057 0.000 0.310 200 V C -0.282 175.888 176.094 0.126 0.000 1.061 200 V CA -0.875 61.511 62.300 0.142 0.000 0.913 200 V CB 2.045 33.999 31.823 0.218 0.000 1.005 200 V HN 0.765 nan 8.190 nan 0.000 0.428 201 M N 3.337 123.034 119.600 0.162 0.000 2.393 201 M HA 0.514 5.028 4.480 0.057 0.000 0.316 201 M C -0.614 175.574 176.300 -0.186 0.000 1.087 201 M CA -0.572 54.731 55.300 0.004 0.000 0.937 201 M CB 2.413 35.026 32.600 0.022 0.000 1.668 201 M HN 0.541 nan 8.290 nan 0.000 0.438 202 K N 1.454 121.471 120.400 -0.639 0.000 2.248 202 K HA 0.304 4.659 4.320 0.057 0.000 0.281 202 K C 0.316 176.667 176.600 -0.414 0.000 1.054 202 K CA -0.119 55.580 56.287 -0.981 0.000 0.903 202 K CB 1.436 32.951 32.500 -1.642 0.000 1.077 202 K HN 0.770 nan 8.250 nan 0.000 0.474 203 S N 3.697 119.270 115.700 -0.211 0.000 2.154 203 S HA -0.162 4.343 4.470 0.057 0.000 0.154 203 S C 0.870 175.399 174.600 -0.119 0.000 1.392 203 S CA 1.246 59.401 58.200 -0.075 0.000 2.418 203 S CB -0.447 62.819 63.200 0.110 0.000 0.325 203 S HN 1.043 nan 8.310 nan 0.000 0.348 204 N N 0.709 119.414 118.700 0.009 0.000 2.231 204 N HA -0.411 4.364 4.740 0.057 0.000 0.232 204 N C 0.054 175.570 175.510 0.011 0.000 1.357 204 N CA 1.441 54.507 53.050 0.026 0.000 0.795 204 N CB -1.904 36.620 38.487 0.063 0.000 1.266 204 N HN 0.783 nan 8.380 nan 0.000 0.616 205 N N -1.924 116.759 118.700 -0.029 0.000 2.863 205 N HA -0.205 4.569 4.740 0.057 0.000 0.245 205 N C -0.832 174.628 175.510 -0.082 0.000 1.001 205 N CA 0.999 54.009 53.050 -0.068 0.000 0.901 205 N CB -0.702 37.775 38.487 -0.017 0.000 1.124 205 N HN 0.522 nan 8.380 nan 0.000 0.582 206 R N -0.085 120.377 120.500 -0.063 0.000 2.441 206 R HA 0.230 4.604 4.340 0.057 0.000 0.284 206 R C -0.558 175.583 176.300 -0.265 0.000 1.070 206 R CA -0.253 55.772 56.100 -0.125 0.000 1.047 206 R CB 0.500 30.655 30.300 -0.242 0.000 1.016 206 R HN 0.110 nan 8.270 nan 0.000 0.477 207 W N 2.436 123.588 121.300 -0.246 0.000 2.322 207 W HA 0.227 4.919 4.660 0.054 0.000 0.307 207 W C -0.476 175.706 176.519 -0.561 0.000 1.220 207 W CA 0.005 57.178 57.345 -0.286 0.000 1.210 207 W CB 0.445 29.728 29.460 -0.295 0.000 1.223 207 W HN 0.425 nan 8.180 nan 0.000 0.511 208 Y N 1.692 121.975 120.300 -0.027 0.000 2.341 208 Y HA 0.194 4.778 4.550 0.056 0.000 0.338 208 Y C 0.318 176.209 175.900 -0.015 0.000 0.965 208 Y CA -1.289 56.781 58.100 -0.051 0.000 1.108 208 Y CB 1.562 40.000 38.460 -0.036 0.000 1.180 208 Y HN 0.324 nan 8.280 nan 0.000 0.458 209 Q N 3.847 123.701 119.800 0.090 0.000 2.344 209 Q HA 0.151 4.526 4.340 0.057 0.000 0.253 209 Q C 0.152 176.296 176.000 0.241 0.000 1.050 209 Q CA -0.305 55.578 55.803 0.134 0.000 0.912 209 Q CB 0.596 29.373 28.738 0.065 0.000 1.258 209 Q HN 0.772 nan 8.270 nan 0.000 0.443 210 M N 2.117 121.903 119.600 0.310 0.000 2.435 210 M HA 0.251 4.765 4.480 0.057 0.000 0.265 210 M C 0.768 177.307 176.300 0.398 0.000 1.104 210 M CA 0.618 56.078 55.300 0.267 0.000 1.140 210 M CB -0.035 32.655 32.600 0.150 0.000 1.372 210 M HN 0.581 nan 8.290 nan 0.000 0.456 211 G N 0.212 109.329 108.800 0.529 0.000 2.672 211 G HA2 0.716 4.710 3.960 0.057 0.000 0.292 211 G HA3 0.716 4.710 3.960 0.057 0.000 0.292 211 G C -1.449 173.697 174.900 0.409 0.000 1.375 211 G CA -0.577 44.817 45.100 0.490 0.000 0.890 211 G HN 0.126 nan 8.290 nan 0.000 0.476 212 I N 0.702 121.456 120.570 0.307 0.000 2.465 212 I HA 0.256 4.460 4.170 0.057 0.000 0.291 212 I C 0.085 176.318 176.117 0.192 0.000 1.014 212 I CA -1.066 60.389 61.300 0.258 0.000 1.093 212 I CB 2.338 40.444 38.000 0.178 0.000 1.267 212 I HN 0.135 nan 8.210 nan 0.000 0.431 213 V N 5.018 125.037 119.914 0.176 0.000 2.509 213 V HA -0.057 4.098 4.120 0.057 0.000 0.297 213 V C 0.985 177.022 176.094 -0.095 0.000 1.014 213 V CA 0.766 62.995 62.300 -0.117 0.000 1.127 213 V CB 0.716 32.547 31.823 0.013 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 3.602 119.172 115.700 -0.215 0.000 2.807 214 S HA 0.449 4.953 4.470 0.057 0.000 0.247 214 S C 0.711 175.324 174.600 0.022 0.000 1.078 214 S CA 0.537 58.752 58.200 0.024 0.000 0.867 214 S CB 0.457 63.670 63.200 0.021 0.000 0.797 214 S HN 1.054 nan 8.310 nan 0.000 0.515 215 A N 1.296 124.051 122.820 -0.109 0.000 2.855 215 A HA 0.682 5.036 4.320 0.057 0.000 0.313 215 A C 0.214 177.643 177.584 -0.257 0.000 1.173 215 A CA -0.192 51.783 52.037 -0.103 0.000 0.753 215 A CB 0.274 19.300 19.000 0.044 0.000 1.200 215 A HN 0.545 nan 8.150 nan 0.000 0.442 216 G N 0.912 109.588 108.800 -0.208 0.000 2.554 216 G HA2 0.569 4.564 3.960 0.057 0.000 0.238 216 G HA3 0.569 4.564 3.960 0.057 0.000 0.238 216 G C 0.479 175.287 174.900 -0.154 0.000 1.259 216 G CA 0.460 45.456 45.100 -0.174 0.000 0.843 216 G HN 1.398 nan 8.290 nan 0.000 0.582 220 c N -1.260 117.358 118.600 0.029 0.000 5.885 220 c HA -0.319 4.285 4.570 0.057 0.000 0.328 220 c C 2.483 176.598 174.090 0.042 0.000 2.433 220 c CA 2.934 59.286 56.329 0.037 0.000 2.197 220 c CB -1.482 41.054 42.510 0.043 0.000 3.236 220 c HN 2.386 nan 8.230 nan 0.000 0.260 221 R N 1.171 121.691 120.500 0.033 0.000 3.988 221 R HA -0.322 4.052 4.340 0.057 0.000 0.317 221 R C 0.493 176.800 176.300 0.011 0.000 0.848 221 R CA 3.186 59.295 56.100 0.016 0.000 1.682 221 R CB -1.834 28.460 30.300 -0.010 0.000 2.014 221 R HN 0.866 nan 8.270 nan 0.000 0.478 222 K N -1.233 119.171 120.400 0.006 0.000 3.257 222 K HA -0.174 4.181 4.320 0.057 0.000 0.270 222 K C 0.497 177.083 176.600 -0.023 0.000 0.984 222 K CA 0.624 56.910 56.287 -0.002 0.000 0.739 222 K CB -1.847 30.661 32.500 0.014 0.000 1.351 222 K HN 0.702 nan 8.250 nan 0.000 0.463 223 G N 0.446 109.217 108.800 -0.049 0.000 2.543 223 G HA2 0.317 4.311 3.960 0.057 0.000 0.267 223 G HA3 0.317 4.311 3.960 0.057 0.000 0.267 223 G C 0.507 175.335 174.900 -0.121 0.000 1.406 223 G CA 0.146 45.197 45.100 -0.082 0.000 1.048 223 G HN 0.207 nan 8.290 nan 0.000 0.548 224 K N -2.113 118.177 120.400 -0.183 0.000 2.290 224 K HA 0.275 4.630 4.320 0.057 0.000 0.225 224 K C -0.403 175.941 176.600 -0.427 0.000 1.060 224 K CA 0.038 56.125 56.287 -0.334 0.000 0.903 224 K CB 0.051 32.324 32.500 -0.378 0.000 1.158 224 K HN 0.376 nan 8.250 nan 0.000 0.460 225 Y N 0.129 120.367 120.300 -0.103 0.000 2.457 225 Y HA 0.523 5.097 4.550 0.041 0.000 0.333 225 Y C 0.549 176.176 175.900 -0.454 0.000 1.119 225 Y CA -1.225 56.793 58.100 -0.137 0.000 1.143 225 Y CB 1.609 40.077 38.460 0.013 0.000 1.230 225 Y HN 0.269 nan 8.280 nan 0.000 0.469 226 G N 1.284 110.041 108.800 -0.073 0.000 2.420 226 G HA2 0.499 4.493 3.960 0.057 0.000 0.284 226 G HA3 0.499 4.493 3.960 0.057 0.000 0.284 226 G C -1.333 173.425 174.900 -0.236 0.000 1.177 226 G CA -0.450 44.493 45.100 -0.261 0.000 0.841 226 G HN 0.455 nan 8.290 nan 0.000 0.527 227 F N 0.255 120.085 119.950 -0.200 0.000 2.469 227 F HA 0.507 5.071 4.527 0.060 0.000 0.332 227 F C -0.627 174.809 175.800 -0.607 0.000 1.103 227 F CA -0.850 57.012 58.000 -0.230 0.000 0.979 227 F CB 2.143 41.063 39.000 -0.133 0.000 1.137 227 F HN 0.283 nan 8.300 nan 0.000 0.463 228 Y N 0.121 120.248 120.300 -0.288 0.000 2.442 228 Y HA 0.315 4.897 4.550 0.055 0.000 0.344 228 Y C 0.123 175.771 175.900 -0.421 0.000 0.976 228 Y CA -1.318 56.465 58.100 -0.528 0.000 1.040 228 Y CB 2.067 39.758 38.460 -1.280 0.000 1.228 228 Y HN 0.451 nan 8.280 nan 0.000 0.451 229 T N 3.081 117.599 114.554 -0.061 0.000 2.853 229 T HA -0.050 4.335 4.350 0.057 0.000 0.298 229 T C -0.189 174.616 174.700 0.174 0.000 0.978 229 T CA 0.049 62.183 62.100 0.056 0.000 1.152 229 T CB -0.223 68.697 68.868 0.088 0.000 0.914 229 T HN 0.440 nan 8.240 nan 0.000 0.539 230 H N 4.575 123.746 119.070 0.168 0.000 3.067 230 H HA 0.185 4.776 4.556 0.059 0.000 0.265 230 H C 0.991 176.473 175.328 0.258 0.000 1.234 230 H CA -0.640 55.612 56.048 0.339 0.000 1.452 230 H CB -0.060 29.882 29.762 0.300 0.000 1.527 230 H HN 0.390 nan 8.280 nan 0.000 0.486 231 V N 5.958 126.149 119.914 0.461 0.000 2.287 231 V HA -0.290 3.865 4.120 0.057 0.000 0.248 231 V C 2.228 178.538 176.094 0.360 0.000 1.053 231 V CA 1.911 64.426 62.300 0.359 0.000 1.027 231 V CB -0.923 31.087 31.823 0.311 0.000 0.646 231 V HN 0.613 nan 8.190 nan 0.000 0.447 232 F N 1.510 121.653 119.950 0.321 0.000 2.120 232 F HA -0.202 4.359 4.527 0.057 0.000 0.300 232 F C 2.571 178.455 175.800 0.141 0.000 1.095 232 F CA 1.688 59.820 58.000 0.220 0.000 1.249 232 F CB -0.298 38.831 39.000 0.214 0.000 0.995 232 F HN -0.008 nan 8.300 nan 0.000 0.480 233 R N -0.190 120.315 120.500 0.010 0.000 2.200 233 R HA -0.095 4.279 4.340 0.057 0.000 0.234 233 R C 1.323 177.546 176.300 -0.128 0.000 1.127 233 R CA 0.724 56.699 56.100 -0.207 0.000 0.989 233 R CB -0.658 29.488 30.300 -0.258 0.000 0.869 233 R HN 0.308 nan 8.270 nan 0.000 0.459 234 L N -0.037 121.185 121.223 -0.002 0.000 2.808 234 L HA 0.191 4.565 4.340 0.057 0.000 0.246 234 L C 1.873 178.842 176.870 0.165 0.000 1.153 234 L CA 0.393 55.305 54.840 0.119 0.000 0.956 234 L CB -0.162 42.002 42.059 0.176 0.000 1.270 234 L HN -0.035 nan 8.230 nan 0.000 0.528 235 K N 0.017 120.407 120.400 -0.017 0.000 2.147 235 K HA -0.126 4.228 4.320 0.057 0.000 0.205 235 K C 2.076 178.656 176.600 -0.033 0.000 1.049 235 K CA 1.063 57.335 56.287 -0.024 0.000 0.936 235 K CB 0.235 32.663 32.500 -0.119 0.000 0.722 235 K HN 0.184 nan 8.250 nan 0.000 0.446 236 R N -0.539 119.930 120.500 -0.052 0.000 2.094 236 R HA -0.211 4.163 4.340 0.057 0.000 0.239 236 R C 2.040 178.356 176.300 0.026 0.000 1.137 236 R CA 2.165 58.251 56.100 -0.024 0.000 0.943 236 R CB -0.545 29.745 30.300 -0.018 0.000 0.850 236 R HN 0.416 nan 8.270 nan 0.000 0.433 237 W N 1.479 122.748 121.300 -0.052 0.000 2.355 237 W HA -0.155 4.539 4.660 0.057 0.000 0.309 237 W C 1.650 178.110 176.519 -0.099 0.000 1.206 237 W CA 1.417 58.718 57.345 -0.074 0.000 1.284 237 W CB -0.324 29.098 29.460 -0.064 0.000 1.145 237 W HN -0.028 nan 8.180 nan 0.000 0.502 238 I N 0.716 121.192 120.570 -0.157 0.000 2.118 238 I HA -0.425 3.780 4.170 0.057 0.000 0.241 238 I C 2.537 178.344 176.117 -0.515 0.000 1.070 238 I CA 2.049 63.079 61.300 -0.451 0.000 1.327 238 I CB -0.958 36.976 38.000 -0.110 0.000 1.034 238 I HN 0.142 nan 8.210 nan 0.000 0.405 239 Q N 0.445 120.059 119.800 -0.310 0.000 2.119 239 Q HA -0.232 4.143 4.340 0.057 0.000 0.201 239 Q C 2.271 178.072 176.000 -0.331 0.000 0.972 239 Q CA 1.319 56.954 55.803 -0.280 0.000 0.847 239 Q CB -0.182 28.461 28.738 -0.157 0.000 0.903 239 Q HN 0.405 nan 8.270 nan 0.000 0.433 240 K N 0.576 120.779 120.400 -0.329 0.000 2.009 240 K HA -0.181 4.174 4.320 0.057 0.000 0.210 240 K C 2.005 178.348 176.600 -0.429 0.000 1.049 240 K CA 1.518 57.614 56.287 -0.318 0.000 0.929 240 K CB -0.050 32.306 32.500 -0.241 0.000 0.714 240 K HN 0.043 nan 8.250 nan 0.000 0.440 241 V N 1.441 120.970 119.914 -0.642 0.000 2.295 241 V HA -0.272 3.883 4.120 0.057 0.000 0.246 241 V C 2.330 178.055 176.094 -0.615 0.000 1.049 241 V CA 1.545 63.455 62.300 -0.650 0.000 1.024 241 V CB -0.416 30.776 31.823 -1.051 0.000 0.648 241 V HN 0.273 nan 8.190 nan 0.000 0.447 242 I N 0.471 120.549 120.570 -0.821 0.000 2.163 242 I HA -0.208 3.996 4.170 0.057 0.000 0.243 242 I C 2.166 178.109 176.117 -0.290 0.000 1.085 242 I CA 1.433 62.274 61.300 -0.766 0.000 1.347 242 I CB -0.985 36.552 38.000 -0.772 0.000 1.044 242 I HN 0.305 nan 8.210 nan 0.000 0.408 243 D N -0.240 119.988 120.400 -0.286 0.000 2.097 243 D HA -0.219 4.455 4.640 0.057 0.000 0.195 243 D C 2.177 178.352 176.300 -0.208 0.000 0.989 243 D CA 1.092 54.977 54.000 -0.191 0.000 0.827 243 D CB -0.255 40.434 40.800 -0.185 0.000 0.966 243 D HN 0.445 nan 8.370 nan 0.000 0.456 244 Q N -1.148 118.448 119.800 -0.341 0.000 2.083 244 Q HA -0.084 4.290 4.340 0.057 0.000 0.198 244 Q C 1.019 176.677 176.000 -0.569 0.000 0.969 244 Q CA 1.094 56.562 55.803 -0.558 0.000 0.838 244 Q CB 0.091 28.294 28.738 -0.892 0.000 0.900 244 Q HN 0.226 nan 8.270 nan 0.000 0.436 245 F N -0.943 118.983 119.950 -0.040 0.000 2.682 245 F HA 0.343 4.905 4.527 0.057 0.000 0.308 245 F C 1.119 177.089 175.800 0.284 0.000 1.093 245 F CA -0.050 58.017 58.000 0.111 0.000 1.244 245 F CB 0.151 39.198 39.000 0.078 0.000 1.052 245 F HN -0.003 nan 8.300 nan 0.000 0.573 246 G N 0.000 109.057 108.800 0.429 0.000 5.446 246 G HA2 0.000 3.994 3.960 0.057 0.000 0.244 246 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 246 G CA 0.000 45.378 45.100 0.464 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925