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 1hbt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.337 61.300 0.062 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 V N 5.815 125.769 119.914 0.066 0.000 2.398 17 V HA 0.486 4.608 4.120 0.003 0.000 0.286 17 V C 0.626 176.758 176.094 0.062 0.000 1.026 17 V CA -0.327 62.009 62.300 0.059 0.000 0.868 17 V CB 1.414 33.272 31.823 0.058 0.000 0.982 17 V HN 0.853 nan 8.190 nan 0.000 0.443 18 E N 1.749 121.978 120.200 0.049 0.000 2.694 18 E HA -0.169 4.183 4.350 0.003 0.000 0.272 18 E C 0.512 177.141 176.600 0.049 0.000 1.040 18 E CA 1.014 57.441 56.400 0.045 0.000 0.809 18 E CB -1.184 28.546 29.700 0.050 0.000 1.389 18 E HN 0.996 nan 8.360 nan 0.000 0.413 19 G N -0.188 108.637 108.800 0.042 0.000 2.702 19 G HA2 0.727 4.689 3.960 0.003 0.000 0.254 19 G HA3 0.727 4.689 3.960 0.003 0.000 0.254 19 G C -0.084 174.828 174.900 0.020 0.000 1.380 19 G CA 0.362 45.483 45.100 0.034 0.000 1.042 19 G HN 0.388 nan 8.290 nan 0.000 0.557 20 S N -1.262 114.443 115.700 0.008 0.000 2.607 20 S HA 0.479 4.951 4.470 0.003 0.000 0.273 20 S C -1.690 172.905 174.600 -0.007 0.000 1.148 20 S CA -0.868 57.336 58.200 0.005 0.000 0.833 20 S CB 1.929 65.135 63.200 0.011 0.000 1.130 20 S HN 0.355 nan 8.310 nan 0.000 0.470 21 D N 1.724 122.125 120.400 0.002 0.000 2.488 21 D HA 0.486 5.127 4.640 0.003 0.000 0.238 21 D C 0.567 176.880 176.300 0.022 0.000 1.138 21 D CA 0.550 54.553 54.000 0.005 0.000 0.873 21 D CB 0.684 41.510 40.800 0.042 0.000 1.183 21 D HN 0.869 nan 8.370 nan 0.000 0.458 22 A N 2.895 125.727 122.820 0.020 0.000 2.386 22 A HA 0.208 4.530 4.320 0.003 0.000 0.248 22 A C 0.504 178.149 177.584 0.102 0.000 1.082 22 A CA -0.389 51.661 52.037 0.022 0.000 0.789 22 A CB 0.308 19.286 19.000 -0.037 0.000 1.025 22 A HN 0.554 nan 8.150 nan 0.000 0.490 23 E N 0.579 120.780 120.200 0.003 0.000 2.349 23 E HA 0.249 4.601 4.350 0.003 0.000 0.262 23 E C -0.272 176.267 176.600 -0.102 0.000 1.088 23 E CA -0.649 55.728 56.400 -0.039 0.000 0.899 23 E CB 0.599 30.268 29.700 -0.050 0.000 1.044 23 E HN 0.462 nan 8.360 nan 0.000 0.420 24 I N 1.841 122.302 120.570 -0.182 0.000 2.683 24 I HA -0.027 4.145 4.170 0.003 0.000 0.286 24 I C 1.511 177.573 176.117 -0.093 0.000 1.175 24 I CA 1.001 62.178 61.300 -0.205 0.000 1.429 24 I CB -0.402 37.497 38.000 -0.169 0.000 1.371 24 I HN 0.928 nan 8.210 nan 0.000 0.569 25 G N 5.500 114.269 108.800 -0.052 0.000 2.155 25 G HA2 -0.353 3.609 3.960 0.003 0.000 0.257 25 G HA3 -0.353 3.609 3.960 0.003 0.000 0.257 25 G C 0.993 175.734 174.900 -0.265 0.000 0.983 25 G CA 0.672 45.697 45.100 -0.126 0.000 0.676 25 G HN 0.651 nan 8.290 nan 0.000 0.528 26 M N -0.001 119.446 119.600 -0.255 0.000 2.394 26 M HA 0.229 4.711 4.480 0.003 0.000 0.264 26 M C 1.375 177.332 176.300 -0.572 0.000 1.073 26 M CA 1.903 57.007 55.300 -0.326 0.000 1.111 26 M CB 0.262 32.733 32.600 -0.216 0.000 1.401 26 M HN 0.380 nan 8.290 nan 0.000 0.448 27 S N 0.531 115.851 115.700 -0.634 0.000 2.359 27 S HA 0.328 4.800 4.470 0.003 0.000 0.148 27 S C -1.956 172.032 174.600 -1.019 0.000 1.610 27 S CA -1.215 56.389 58.200 -0.994 0.000 1.274 27 S CB 0.533 63.401 63.200 -0.554 0.000 1.380 27 S HN 0.229 nan 8.310 nan 0.000 0.380 28 P HA -0.013 nan 4.420 nan 0.000 0.228 28 P C 0.712 177.780 177.300 -0.388 0.000 1.151 28 P CA 0.636 63.390 63.100 -0.576 0.000 0.770 28 P CB -0.304 31.136 31.700 -0.433 0.000 0.786 29 W N -0.762 120.513 121.300 -0.042 0.000 3.290 29 W HA 0.405 5.067 4.660 0.003 0.000 0.287 29 W C 0.646 177.179 176.519 0.022 0.000 1.288 29 W CA -0.679 56.655 57.345 -0.018 0.000 1.725 29 W CB -1.485 27.954 29.460 -0.035 0.000 1.103 29 W HN -0.146 nan 8.180 nan 0.000 0.670 30 Q N 2.192 121.974 119.800 -0.030 0.000 2.289 30 Q HA 0.316 4.658 4.340 0.003 0.000 0.273 30 Q C -0.771 175.348 176.000 0.198 0.000 1.029 30 Q CA 0.244 56.094 55.803 0.080 0.000 0.896 30 Q CB 0.885 29.554 28.738 -0.114 0.000 1.182 30 Q HN 0.110 nan 8.270 nan 0.000 0.385 31 V N 5.531 125.607 119.914 0.270 0.000 2.680 31 V HA 0.451 4.573 4.120 0.003 0.000 0.309 31 V C -0.407 175.918 176.094 0.385 0.000 1.052 31 V CA -0.893 61.581 62.300 0.290 0.000 0.908 31 V CB 1.942 33.899 31.823 0.223 0.000 1.001 31 V HN 0.930 nan 8.190 nan 0.000 0.431 32 M N 4.269 124.042 119.600 0.288 0.000 2.205 32 M HA 0.568 5.050 4.480 0.003 0.000 0.344 32 M C -1.677 174.715 176.300 0.152 0.000 1.085 32 M CA -0.792 54.619 55.300 0.185 0.000 1.001 32 M CB 1.243 33.710 32.600 -0.222 0.000 1.626 32 M HN 0.543 nan 8.290 nan 0.000 0.442 33 L N 6.022 127.352 121.223 0.178 0.000 2.261 33 L HA 0.431 4.773 4.340 0.003 0.000 0.289 33 L C -1.445 175.541 176.870 0.192 0.000 1.059 33 L CA 0.357 55.291 54.840 0.157 0.000 0.816 33 L CB 0.593 42.724 42.059 0.120 0.000 1.191 33 L HN 0.588 nan 8.230 nan 0.000 0.431 34 F N 4.400 124.345 119.950 -0.008 0.000 2.482 34 F HA 0.555 5.083 4.527 0.002 0.000 0.331 34 F C 0.563 176.353 175.800 -0.017 0.000 1.115 34 F CA -0.588 57.395 58.000 -0.027 0.000 0.955 34 F CB 1.149 40.122 39.000 -0.045 0.000 1.136 34 F HN 0.466 nan 8.300 nan 0.000 0.452 35 R N 1.587 121.813 120.500 -0.457 0.000 2.650 35 R HA 0.356 4.698 4.340 0.003 0.000 0.232 35 R C -0.307 175.802 176.300 -0.317 0.000 1.247 35 R CA -0.490 55.424 56.100 -0.310 0.000 1.061 35 R CB 0.721 30.841 30.300 -0.299 0.000 1.279 35 R HN 0.617 nan 8.270 nan 0.000 0.549 36 S N 1.074 116.723 115.700 -0.084 0.000 2.465 36 S HA 0.201 4.673 4.470 0.003 0.000 0.280 36 S C -2.120 172.430 174.600 -0.083 0.000 1.232 36 S CA -1.394 56.761 58.200 -0.075 0.000 1.066 36 S CB 0.343 63.518 63.200 -0.043 0.000 0.929 36 S HN 0.295 nan 8.310 nan 0.000 0.494 37 P HA 0.174 nan 4.420 nan 0.000 0.272 37 P C -0.754 176.434 177.300 -0.186 0.000 1.223 37 P CA -0.371 62.667 63.100 -0.103 0.000 0.784 37 P CB 0.337 31.985 31.700 -0.087 0.000 0.923 38 Q N 2.022 121.719 119.800 -0.172 0.000 2.300 38 Q HA 0.130 4.471 4.340 0.003 0.000 0.262 38 Q C 0.105 175.830 176.000 -0.459 0.000 1.109 38 Q CA 0.352 55.951 55.803 -0.340 0.000 0.905 38 Q CB 0.170 28.927 28.738 0.031 0.000 1.280 38 Q HN 0.493 nan 8.270 nan 0.000 0.426 39 E N 1.794 121.494 120.200 -0.833 0.000 2.372 39 E HA 0.327 4.678 4.350 0.003 0.000 0.279 39 E C -1.434 174.823 176.600 -0.573 0.000 0.946 39 E CA -1.070 55.032 56.400 -0.498 0.000 0.769 39 E CB 0.934 30.490 29.700 -0.241 0.000 1.230 39 E HN 0.264 nan 8.360 nan 0.000 0.442 40 L N 3.726 124.865 121.223 -0.141 0.000 2.385 40 L HA 0.213 4.555 4.340 0.003 0.000 0.281 40 L C -0.207 176.669 176.870 0.010 0.000 1.106 40 L CA 0.140 55.007 54.840 0.046 0.000 0.856 40 L CB 0.179 42.301 42.059 0.106 0.000 1.186 40 L HN 0.884 nan 8.230 nan 0.000 0.453 41 L N 3.770 125.002 121.223 0.014 0.000 2.145 41 L HA 0.140 4.482 4.340 0.003 0.000 0.201 41 L C 0.530 177.451 176.870 0.084 0.000 1.075 41 L CA 0.457 55.314 54.840 0.027 0.000 0.773 41 L CB 0.012 42.074 42.059 0.005 0.000 0.936 41 L HN 0.652 nan 8.230 nan 0.000 0.451 42 c N -2.404 116.268 118.600 0.120 0.000 3.249 42 c HA 0.568 5.140 4.570 0.003 0.000 0.350 42 c C 0.360 174.579 174.090 0.213 0.000 1.431 42 c CA -1.018 55.400 56.329 0.149 0.000 1.209 42 c CB 0.889 43.453 42.510 0.089 0.000 1.546 42 c HN 0.421 nan 8.230 nan 0.000 0.450 43 G N -0.067 108.869 108.800 0.228 0.000 2.531 43 G HA2 0.910 4.872 3.960 0.003 0.000 0.313 43 G HA3 0.910 4.872 3.960 0.003 0.000 0.313 43 G C -0.654 174.374 174.900 0.214 0.000 1.238 43 G CA 0.389 45.659 45.100 0.283 0.000 0.994 43 G HN 1.762 nan 8.290 nan 0.000 0.493 44 A N -1.175 121.781 122.820 0.227 0.000 2.483 44 A HA 0.814 5.135 4.320 0.003 0.000 0.294 44 A C -0.499 177.218 177.584 0.222 0.000 1.077 44 A CA 0.212 52.369 52.037 0.200 0.000 0.633 44 A CB 0.883 19.994 19.000 0.186 0.000 1.318 44 A HN 2.197 nan 8.150 nan 0.000 0.455 45 S N -0.642 115.189 115.700 0.217 0.000 2.546 45 S HA 0.668 5.140 4.470 0.003 0.000 0.274 45 S C -1.310 173.427 174.600 0.229 0.000 1.121 45 S CA -0.555 57.792 58.200 0.245 0.000 0.887 45 S CB 1.433 64.771 63.200 0.230 0.000 1.094 45 S HN 1.945 nan 8.310 nan 0.000 0.474 46 L N 3.589 124.963 121.223 0.252 0.000 2.278 46 L HA 0.544 4.886 4.340 0.003 0.000 0.287 46 L C 0.605 177.581 176.870 0.176 0.000 1.072 46 L CA -0.365 54.604 54.840 0.215 0.000 0.819 46 L CB 0.400 42.578 42.059 0.197 0.000 1.176 46 L HN 0.854 nan 8.230 nan 0.000 0.435 47 I N 1.238 121.914 120.570 0.176 0.000 4.057 47 I HA 0.392 4.563 4.170 0.003 0.000 0.334 47 I C 0.342 176.542 176.117 0.139 0.000 1.308 47 I CA 0.292 61.666 61.300 0.124 0.000 1.125 47 I CB -0.042 38.025 38.000 0.112 0.000 1.034 47 I HN 0.614 nan 8.210 nan 0.000 0.401 48 S N 0.378 116.209 115.700 0.218 0.000 2.683 48 S HA 0.132 4.604 4.470 0.003 0.000 0.269 48 S C 0.075 174.890 174.600 0.357 0.000 1.165 48 S CA -0.034 58.332 58.200 0.276 0.000 0.840 48 S CB 0.736 64.120 63.200 0.306 0.000 1.169 48 S HN 0.288 nan 8.310 nan 0.000 0.490 49 D N 0.357 120.977 120.400 0.366 0.000 2.310 49 D HA -0.130 4.512 4.640 0.003 0.000 0.212 49 D C 1.114 177.484 176.300 0.117 0.000 0.965 49 D CA 1.256 55.398 54.000 0.236 0.000 0.879 49 D CB -0.347 40.432 40.800 -0.034 0.000 0.921 49 D HN 0.786 nan 8.370 nan 0.000 0.510 50 R N -2.380 118.173 120.500 0.088 0.000 2.549 50 R HA 0.285 4.626 4.340 0.003 0.000 0.399 50 R C -0.936 175.211 176.300 -0.255 0.000 0.964 50 R CA -0.756 55.280 56.100 -0.106 0.000 1.173 50 R CB -0.574 29.587 30.300 -0.231 0.000 1.535 50 R HN -0.038 nan 8.270 nan 0.000 0.551 51 W N 1.163 122.520 121.300 0.096 0.000 2.600 51 W HA 0.576 5.238 4.660 0.003 0.000 0.325 51 W C -0.781 175.799 176.519 0.102 0.000 1.034 51 W CA -0.888 56.509 57.345 0.086 0.000 1.226 51 W CB 2.276 31.770 29.460 0.057 0.000 1.379 51 W HN -0.278 nan 8.180 nan 0.000 0.466 52 V N 4.974 125.111 119.914 0.371 0.000 2.555 52 V HA 0.447 4.569 4.120 0.003 0.000 0.302 52 V C -0.795 175.467 176.094 0.281 0.000 1.038 52 V CA -1.038 61.426 62.300 0.274 0.000 0.887 52 V CB 1.612 33.557 31.823 0.204 0.000 0.991 52 V HN 0.340 nan 8.190 nan 0.000 0.434 53 L N 4.409 125.772 121.223 0.233 0.000 2.317 53 L HA 0.882 5.224 4.340 0.003 0.000 0.281 53 L C -0.071 176.911 176.870 0.186 0.000 1.024 53 L CA 0.885 55.855 54.840 0.216 0.000 0.810 53 L CB 1.906 44.081 42.059 0.192 0.000 1.240 53 L HN 0.847 nan 8.230 nan 0.000 0.427 54 T N 2.724 117.377 114.554 0.165 0.000 2.671 54 T HA 0.789 5.141 4.350 0.003 0.000 0.300 54 T C -1.382 173.345 174.700 0.046 0.000 1.238 54 T CA -0.057 62.107 62.100 0.106 0.000 1.020 54 T CB 1.153 70.073 68.868 0.086 0.000 1.503 54 T HN 0.864 nan 8.240 nan 0.000 0.497 55 A N 0.730 123.516 122.820 -0.057 0.000 2.363 55 A HA 0.696 5.018 4.320 0.003 0.000 0.270 55 A C 1.507 178.925 177.584 -0.276 0.000 1.121 55 A CA 0.295 52.227 52.037 -0.174 0.000 0.800 55 A CB 0.192 18.988 19.000 -0.340 0.000 1.052 55 A HN 1.206 nan 8.150 nan 0.000 0.493 56 A N 1.389 124.007 122.820 -0.336 0.000 1.972 56 A HA -0.167 4.154 4.320 0.003 0.000 0.219 56 A C 1.752 179.085 177.584 -0.418 0.000 1.169 56 A CA 1.769 53.501 52.037 -0.509 0.000 0.635 56 A CB -0.986 17.365 19.000 -1.082 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.184 116.754 119.070 -0.220 0.000 2.546 57 H HA -0.038 4.520 4.556 0.003 0.000 0.277 57 H C 1.709 177.058 175.328 0.035 0.000 1.004 57 H CA 1.180 57.254 56.048 0.044 0.000 1.231 57 H CB -0.676 29.186 29.762 0.166 0.000 1.382 57 H HN 0.422 nan 8.280 nan 0.000 0.580 58 c N 1.110 119.547 118.600 -0.271 0.000 2.448 58 c HA 0.182 4.754 4.570 0.003 0.000 0.280 58 c C 1.450 175.526 174.090 -0.024 0.000 1.398 58 c CA -0.072 56.191 56.329 -0.110 0.000 1.774 58 c CB -0.752 41.676 42.510 -0.137 0.000 1.888 58 c HN 0.345 nan 8.230 nan 0.000 0.519 59 L N -0.734 120.469 121.223 -0.034 0.000 2.331 59 L HA 0.433 4.775 4.340 0.003 0.000 0.268 59 L C 0.402 177.271 176.870 -0.002 0.000 1.015 59 L CA -0.025 54.807 54.840 -0.014 0.000 0.807 59 L CB 0.958 43.008 42.059 -0.016 0.000 1.293 59 L HN -0.125 nan 8.230 nan 0.000 0.451 60 T N -1.267 113.268 114.554 -0.031 0.000 2.927 60 T HA 0.174 4.525 4.350 0.003 0.000 0.281 60 T C 0.814 175.495 174.700 -0.032 0.000 0.998 60 T CA -0.376 61.703 62.100 -0.035 0.000 1.019 60 T CB 1.254 70.101 68.868 -0.035 0.000 1.061 60 T HN 0.646 nan 8.240 nan 0.000 0.518 61 E N 1.667 121.843 120.200 -0.040 0.000 2.065 61 E HA -0.167 4.185 4.350 0.003 0.000 0.201 61 E C 1.771 178.358 176.600 -0.022 0.000 1.016 61 E CA 1.796 58.175 56.400 -0.034 0.000 0.818 61 E CB -0.204 29.466 29.700 -0.049 0.000 0.749 61 E HN 0.497 nan 8.360 nan 0.000 0.453 62 N N 0.693 119.379 118.700 -0.023 0.000 2.519 62 N HA -0.092 4.650 4.740 0.003 0.000 0.186 62 N C 0.205 175.706 175.510 -0.014 0.000 1.062 62 N CA 0.848 53.888 53.050 -0.017 0.000 0.910 62 N CB 0.032 38.508 38.487 -0.019 0.000 0.958 62 N HN 0.192 nan 8.380 nan 0.000 0.445 63 D N -0.382 120.007 120.400 -0.018 0.000 2.339 63 D HA 0.128 4.770 4.640 0.003 0.000 0.217 63 D C 0.158 176.449 176.300 -0.016 0.000 1.050 63 D CA 0.270 54.257 54.000 -0.022 0.000 0.856 63 D CB 0.587 41.369 40.800 -0.030 0.000 0.922 63 D HN 0.232 nan 8.370 nan 0.000 0.518 64 L N -0.004 121.220 121.223 0.001 0.000 2.333 64 L HA 0.533 4.875 4.340 0.003 0.000 0.263 64 L C -0.564 176.337 176.870 0.052 0.000 1.014 64 L CA -0.866 53.989 54.840 0.024 0.000 0.820 64 L CB 2.511 44.585 42.059 0.025 0.000 1.352 64 L HN -0.323 nan 8.230 nan 0.000 0.421 65 L N 1.488 122.770 121.223 0.098 0.000 2.401 65 L HA 0.639 4.980 4.340 0.003 0.000 0.266 65 L C -1.096 175.849 176.870 0.125 0.000 0.991 65 L CA -0.907 54.001 54.840 0.113 0.000 0.818 65 L CB 2.707 44.862 42.059 0.160 0.000 1.321 65 L HN 0.237 nan 8.230 nan 0.000 0.413 66 V N 3.212 123.180 119.914 0.089 0.000 2.384 66 V HA 0.450 4.572 4.120 0.003 0.000 0.287 66 V C -0.285 175.848 176.094 0.064 0.000 1.020 66 V CA -0.504 61.850 62.300 0.090 0.000 0.850 66 V CB 1.790 33.665 31.823 0.087 0.000 0.987 66 V HN 0.664 nan 8.190 nan 0.000 0.436 67 R N 6.023 126.548 120.500 0.042 0.000 2.295 67 R HA 0.700 5.042 4.340 0.003 0.000 0.324 67 R C -1.045 175.283 176.300 0.046 0.000 0.968 67 R CA -0.419 55.678 56.100 -0.006 0.000 0.837 67 R CB 1.698 31.918 30.300 -0.134 0.000 1.133 67 R HN 0.582 nan 8.270 nan 0.000 0.450 68 I N 0.708 121.315 120.570 0.061 0.000 2.530 68 I HA 0.438 4.610 4.170 0.003 0.000 0.297 68 I C 0.906 177.074 176.117 0.085 0.000 1.011 68 I CA -0.657 60.704 61.300 0.103 0.000 1.107 68 I CB 2.124 40.196 38.000 0.121 0.000 1.285 68 I HN 0.900 nan 8.210 nan 0.000 0.436 69 G N 3.626 112.490 108.800 0.108 0.000 2.131 69 G HA2 -0.199 3.762 3.960 0.003 0.000 0.223 69 G HA3 -0.199 3.762 3.960 0.003 0.000 0.223 69 G C 0.039 174.972 174.900 0.055 0.000 0.990 69 G CA -0.437 44.720 45.100 0.094 0.000 0.671 69 G HN 0.600 nan 8.290 nan 0.000 0.521 70 K N -1.202 119.272 120.400 0.123 0.000 2.098 70 K HA 0.627 4.949 4.320 0.003 0.000 0.257 70 K C 0.709 177.512 176.600 0.338 0.000 0.999 70 K CA -0.195 56.184 56.287 0.153 0.000 0.924 70 K CB 1.220 33.765 32.500 0.074 0.000 1.028 70 K HN 0.332 nan 8.250 nan 0.000 0.466 71 H N -0.594 118.581 119.070 0.175 0.000 1.855 71 H HA 0.112 4.670 4.556 0.004 0.000 0.178 71 H C 0.055 175.564 175.328 0.301 0.000 0.923 71 H CA 0.161 56.325 56.048 0.193 0.000 0.993 71 H CB 0.344 30.122 29.762 0.027 0.000 1.078 71 H HN 0.460 nan 8.280 nan 0.000 0.349 72 S N 0.822 116.590 115.700 0.113 0.000 2.564 72 S HA 0.093 4.564 4.470 0.003 0.000 0.278 72 S C 1.455 176.023 174.600 -0.054 0.000 1.333 72 S CA -0.150 58.059 58.200 0.015 0.000 1.048 72 S CB 0.837 64.034 63.200 -0.006 0.000 0.900 72 S HN 0.550 nan 8.310 nan 0.000 0.505 73 R N 2.032 122.480 120.500 -0.085 0.000 2.062 73 R HA -0.069 4.273 4.340 0.003 0.000 0.229 73 R C 2.050 178.162 176.300 -0.314 0.000 1.128 73 R CA 2.147 58.014 56.100 -0.388 0.000 0.960 73 R CB -0.765 29.445 30.300 -0.149 0.000 0.855 73 R HN 0.857 nan 8.270 nan 0.000 0.432 74 T N -1.856 112.610 114.554 -0.148 0.000 3.039 74 T HA 0.069 4.421 4.350 0.003 0.000 0.250 74 T C 1.119 175.764 174.700 -0.092 0.000 1.052 74 T CA -0.271 61.769 62.100 -0.100 0.000 1.125 74 T CB -0.152 68.697 68.868 -0.033 0.000 0.908 74 T HN 0.160 nan 8.240 nan 0.000 0.473 75 R N 0.408 120.861 120.500 -0.078 0.000 2.643 75 R HA 0.215 4.557 4.340 0.003 0.000 0.270 75 R C 0.100 176.358 176.300 -0.070 0.000 1.061 75 R CA -0.546 55.524 56.100 -0.051 0.000 1.107 75 R CB 0.161 30.434 30.300 -0.046 0.000 0.999 75 R HN 0.425 nan 8.270 nan 0.000 0.460 76 Y N 3.036 123.266 120.300 -0.116 0.000 2.576 76 Y HA 0.397 4.948 4.550 0.002 0.000 0.406 76 Y C -0.476 175.365 175.900 -0.098 0.000 1.381 76 Y CA -0.608 57.415 58.100 -0.129 0.000 1.763 76 Y CB 0.674 39.069 38.460 -0.109 0.000 1.736 76 Y HN 0.651 nan 8.280 nan 0.000 0.634 77 R N 0.998 121.137 120.500 -0.602 0.000 2.563 77 R HA 0.216 4.558 4.340 0.003 0.000 0.262 77 R C -0.824 175.359 176.300 -0.194 0.000 1.128 77 R CA 0.173 56.080 56.100 -0.322 0.000 0.969 77 R CB 0.461 30.748 30.300 -0.021 0.000 1.251 77 R HN 0.995 nan 8.270 nan 0.000 0.442 78 N N 1.907 120.537 118.700 -0.117 0.000 2.936 78 N HA -0.261 4.481 4.740 0.003 0.000 0.236 78 N C 0.421 175.875 175.510 -0.093 0.000 0.930 78 N CA 1.418 54.428 53.050 -0.066 0.000 0.966 78 N CB -0.692 37.771 38.487 -0.040 0.000 1.090 78 N HN 0.504 nan 8.380 nan 0.000 0.592 79 I N 0.460 120.918 120.570 -0.187 0.000 3.534 79 I HA 0.012 4.184 4.170 0.003 0.000 0.251 79 I C 0.972 177.000 176.117 -0.149 0.000 1.136 79 I CA -0.063 61.098 61.300 -0.231 0.000 1.475 79 I CB 0.117 37.853 38.000 -0.439 0.000 1.526 79 I HN 0.142 nan 8.210 nan 0.000 0.454 80 E N 2.858 122.935 120.200 -0.205 0.000 2.373 80 E HA 0.283 4.635 4.350 0.003 0.000 0.263 80 E C -0.846 175.721 176.600 -0.056 0.000 1.073 80 E CA -0.503 55.822 56.400 -0.124 0.000 0.894 80 E CB 0.868 30.457 29.700 -0.184 0.000 1.008 80 E HN -0.069 nan 8.360 nan 0.000 0.420 81 K N 2.272 122.678 120.400 0.010 0.000 2.318 81 K HA 0.517 4.839 4.320 0.003 0.000 0.249 81 K C -0.606 176.024 176.600 0.049 0.000 0.942 81 K CA -0.761 55.553 56.287 0.045 0.000 0.808 81 K CB 1.826 34.364 32.500 0.063 0.000 1.189 81 K HN 0.579 nan 8.250 nan 0.000 0.428 82 I N 1.165 121.770 120.570 0.059 0.000 2.474 82 I HA 0.317 4.489 4.170 0.003 0.000 0.294 82 I C -0.246 175.896 176.117 0.042 0.000 1.005 82 I CA -0.440 60.890 61.300 0.049 0.000 1.113 82 I CB 2.039 40.070 38.000 0.053 0.000 1.289 82 I HN 0.408 nan 8.210 nan 0.000 0.436 83 S N 6.108 121.833 115.700 0.041 0.000 2.599 83 S HA 0.700 5.172 4.470 0.003 0.000 0.287 83 S C -0.588 174.028 174.600 0.027 0.000 1.105 83 S CA -0.902 57.316 58.200 0.029 0.000 0.899 83 S CB 2.318 65.536 63.200 0.030 0.000 1.100 83 S HN 0.441 nan 8.310 nan 0.000 0.482 84 M N 1.573 121.179 119.600 0.011 0.000 2.644 84 M HA 0.524 5.006 4.480 0.003 0.000 0.316 84 M C -1.244 175.050 176.300 -0.009 0.000 1.200 84 M CA -0.701 54.603 55.300 0.006 0.000 0.944 84 M CB 1.156 33.756 32.600 0.000 0.000 1.691 84 M HN 0.406 nan 8.290 nan 0.000 0.471 85 L N 0.900 122.116 121.223 -0.012 0.000 2.312 85 L HA 0.275 4.617 4.340 0.003 0.000 0.281 85 L C 1.149 177.990 176.870 -0.048 0.000 1.070 85 L CA -0.048 54.774 54.840 -0.030 0.000 0.805 85 L CB 0.947 42.995 42.059 -0.019 0.000 1.174 85 L HN 0.840 nan 8.230 nan 0.000 0.434 86 E N 1.518 121.674 120.200 -0.073 0.000 2.166 86 E HA 0.042 4.394 4.350 0.003 0.000 0.192 86 E C -0.157 176.390 176.600 -0.088 0.000 0.967 86 E CA 0.570 56.926 56.400 -0.073 0.000 0.840 86 E CB 0.697 30.345 29.700 -0.088 0.000 0.795 86 E HN 0.415 nan 8.360 nan 0.000 0.470 87 K N 0.016 120.350 120.400 -0.110 0.000 2.578 87 K HA 0.419 4.741 4.320 0.003 0.000 0.269 87 K C -1.733 174.733 176.600 -0.222 0.000 0.941 87 K CA -0.329 55.833 56.287 -0.209 0.000 0.847 87 K CB 1.527 33.858 32.500 -0.282 0.000 1.397 87 K HN -0.023 nan 8.250 nan 0.000 0.422 88 I N 3.613 123.980 120.570 -0.339 0.000 2.412 88 I HA 0.408 4.580 4.170 0.003 0.000 0.296 88 I C -0.931 174.933 176.117 -0.422 0.000 0.987 88 I CA -0.931 60.254 61.300 -0.192 0.000 1.180 88 I CB 1.175 39.123 38.000 -0.086 0.000 1.340 88 I HN 0.527 nan 8.210 nan 0.000 0.455 89 Y N 6.188 126.578 120.300 0.151 0.000 2.332 89 Y HA 0.457 5.009 4.550 0.003 0.000 0.326 89 Y C -0.132 175.989 175.900 0.369 0.000 0.978 89 Y CA -0.777 57.462 58.100 0.230 0.000 1.205 89 Y CB 1.248 39.835 38.460 0.212 0.000 1.131 89 Y HN 0.213 nan 8.280 nan 0.000 0.462 90 I N 2.945 123.724 120.570 0.348 0.000 2.437 90 I HA 0.140 4.312 4.170 0.003 0.000 0.298 90 I C 0.525 176.679 176.117 0.062 0.000 0.984 90 I CA -0.737 60.673 61.300 0.183 0.000 1.214 90 I CB 1.105 39.185 38.000 0.133 0.000 1.365 90 I HN 0.648 nan 8.210 nan 0.000 0.469 91 H N 8.167 126.967 119.070 -0.450 0.000 3.004 91 H HA 0.051 4.609 4.556 0.003 0.000 0.316 91 H C -1.523 173.666 175.328 -0.232 0.000 1.014 91 H CA -0.858 54.679 56.048 -0.851 0.000 1.454 91 H CB 1.313 30.533 29.762 -0.903 0.000 1.472 91 H HN 0.320 nan 8.280 nan 0.000 0.571 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.401 177.791 177.300 0.150 0.000 1.146 92 P CA 1.267 64.388 63.100 0.034 0.000 0.808 92 P CB 0.273 31.970 31.700 -0.004 0.000 0.779 93 R N -1.461 119.237 120.500 0.331 0.000 2.552 93 R HA 0.130 4.472 4.340 0.003 0.000 0.314 93 R C 0.254 176.615 176.300 0.101 0.000 1.041 93 R CA -0.709 55.500 56.100 0.182 0.000 1.076 93 R CB -0.388 29.999 30.300 0.145 0.000 1.290 93 R HN 0.144 nan 8.270 nan 0.000 0.563 94 Y N 2.117 122.441 120.300 0.039 0.000 2.632 94 Y HA 0.005 4.556 4.550 0.003 0.000 0.329 94 Y C -0.121 175.779 175.900 -0.000 0.000 1.174 94 Y CA -0.772 57.328 58.100 -0.000 0.000 1.469 94 Y CB 0.188 38.697 38.460 0.082 0.000 1.242 94 Y HN -0.093 nan 8.280 nan 0.000 0.540 95 N N 8.546 127.102 118.700 -0.240 0.000 2.801 95 N HA 0.058 4.800 4.740 0.003 0.000 0.235 95 N C -0.398 174.793 175.510 -0.532 0.000 1.069 95 N CA -0.638 52.142 53.050 -0.450 0.000 0.946 95 N CB -0.171 38.153 38.487 -0.271 0.000 1.212 95 N HN 0.803 nan 8.380 nan 0.000 0.509 96 W N 3.525 124.370 121.300 -0.758 0.000 2.564 96 W HA 0.204 4.866 4.660 0.003 0.000 0.447 96 W C 0.867 177.214 176.519 -0.288 0.000 0.701 96 W CA -0.598 56.430 57.345 -0.529 0.000 2.223 96 W CB -0.737 28.397 29.460 -0.543 0.000 0.990 96 W HN 0.529 nan 8.180 nan 0.000 0.698 97 E N 3.193 123.202 120.200 -0.319 0.000 2.240 97 E HA -0.363 3.988 4.350 0.003 0.000 0.236 97 E C 1.061 177.491 176.600 -0.284 0.000 1.085 97 E CA 3.110 59.355 56.400 -0.259 0.000 0.979 97 E CB -0.184 29.374 29.700 -0.237 0.000 0.845 97 E HN 0.446 nan 8.360 nan 0.000 0.483 98 N N -1.027 117.500 118.700 -0.287 0.000 2.240 98 N HA 0.087 4.829 4.740 0.003 0.000 0.240 98 N C 0.113 175.423 175.510 -0.334 0.000 1.277 98 N CA 0.211 53.031 53.050 -0.383 0.000 0.873 98 N CB 0.082 38.388 38.487 -0.300 0.000 1.222 98 N HN 0.346 nan 8.380 nan 0.000 0.507 99 L N -0.401 120.718 121.223 -0.173 0.000 3.865 99 L HA -0.239 4.103 4.340 0.003 0.000 0.408 99 L C -0.533 176.427 176.870 0.151 0.000 1.209 99 L CA 0.622 55.503 54.840 0.069 0.000 0.940 99 L CB -1.791 40.306 42.059 0.063 0.000 1.971 99 L HN 0.246 nan 8.230 nan 0.000 0.899 100 D N 1.226 121.653 120.400 0.044 0.000 2.443 100 D HA 0.219 4.861 4.640 0.003 0.000 0.239 100 D C 0.940 177.283 176.300 0.072 0.000 1.136 100 D CA 0.389 54.417 54.000 0.047 0.000 0.879 100 D CB 0.446 41.226 40.800 -0.033 0.000 1.195 100 D HN 0.200 nan 8.370 nan 0.000 0.443 101 R N 1.591 122.096 120.500 0.007 0.000 3.336 101 R HA -0.208 4.134 4.340 0.003 0.000 0.260 101 R C -0.771 175.523 176.300 -0.010 0.000 1.032 101 R CA 0.522 56.540 56.100 -0.137 0.000 0.693 101 R CB -1.566 28.453 30.300 -0.468 0.000 1.134 101 R HN 0.429 nan 8.270 nan 0.000 0.433 102 D N 1.332 121.784 120.400 0.088 0.000 2.551 102 D HA 0.299 4.941 4.640 0.003 0.000 0.223 102 D C -0.224 176.045 176.300 -0.052 0.000 1.144 102 D CA 0.173 54.193 54.000 0.034 0.000 1.025 102 D CB 0.124 41.061 40.800 0.228 0.000 1.085 102 D HN 0.384 nan 8.370 nan 0.000 0.506 103 I N 0.932 121.420 120.570 -0.137 0.000 2.827 103 I HA 0.675 4.847 4.170 0.003 0.000 0.298 103 I C -1.781 174.330 176.117 -0.009 0.000 1.235 103 I CA -0.660 60.630 61.300 -0.016 0.000 1.021 103 I CB 1.788 39.844 38.000 0.093 0.000 1.259 103 I HN 0.249 nan 8.210 nan 0.000 0.427 104 A N 7.132 130.049 122.820 0.162 0.000 2.574 104 A HA 0.772 5.094 4.320 0.003 0.000 0.297 104 A C -2.059 175.755 177.584 0.385 0.000 1.062 104 A CA -0.489 51.721 52.037 0.288 0.000 0.686 104 A CB 1.639 20.710 19.000 0.118 0.000 1.285 104 A HN 0.631 nan 8.150 nan 0.000 0.403 105 L N 1.413 122.937 121.223 0.501 0.000 2.334 105 L HA 0.723 5.065 4.340 0.003 0.000 0.273 105 L C -0.412 176.763 176.870 0.508 0.000 1.013 105 L CA -0.387 54.717 54.840 0.441 0.000 0.816 105 L CB 1.963 44.182 42.059 0.266 0.000 1.278 105 L HN 0.775 nan 8.230 nan 0.000 0.431 106 M N 3.292 123.179 119.600 0.478 0.000 2.204 106 M HA 0.359 4.841 4.480 0.003 0.000 0.293 106 M C -0.843 175.564 176.300 0.179 0.000 0.994 106 M CA -0.445 55.040 55.300 0.308 0.000 0.925 106 M CB 2.236 34.944 32.600 0.179 0.000 1.577 106 M HN 0.331 nan 8.290 nan 0.000 0.439 107 K N 4.074 124.435 120.400 -0.066 0.000 2.227 107 K HA 0.560 4.882 4.320 0.003 0.000 0.280 107 K C -1.054 175.359 176.600 -0.311 0.000 1.041 107 K CA -0.418 55.502 56.287 -0.611 0.000 0.905 107 K CB 0.846 32.864 32.500 -0.804 0.000 1.068 107 K HN 0.706 nan 8.250 nan 0.000 0.470 108 L N 4.604 125.648 121.223 -0.299 0.000 2.417 108 L HA 0.131 4.473 4.340 0.003 0.000 0.268 108 L C 1.661 178.445 176.870 -0.143 0.000 1.158 108 L CA -0.282 54.468 54.840 -0.149 0.000 0.819 108 L CB 0.714 42.721 42.059 -0.087 0.000 1.112 108 L HN 0.753 nan 8.230 nan 0.000 0.458 109 K N 1.247 121.597 120.400 -0.083 0.000 2.032 109 K HA -0.087 4.234 4.320 0.003 0.000 0.209 109 K C 0.038 176.600 176.600 -0.063 0.000 1.048 109 K CA 1.602 57.850 56.287 -0.065 0.000 0.927 109 K CB 0.149 32.626 32.500 -0.038 0.000 0.712 109 K HN 0.508 nan 8.250 nan 0.000 0.441 110 K N 0.190 120.558 120.400 -0.054 0.000 2.469 110 K HA 0.325 4.647 4.320 0.003 0.000 0.254 110 K C -2.758 173.812 176.600 -0.049 0.000 0.939 110 K CA -2.091 54.167 56.287 -0.048 0.000 0.812 110 K CB 2.012 34.493 32.500 -0.030 0.000 1.301 110 K HN -0.214 nan 8.250 nan 0.000 0.433 111 P HA -0.032 nan 4.420 nan 0.000 0.267 111 P C -0.844 176.428 177.300 -0.047 0.000 1.200 111 P CA -0.423 62.642 63.100 -0.058 0.000 0.772 111 P CB 0.602 32.254 31.700 -0.079 0.000 0.855 112 V N 2.507 122.411 119.914 -0.017 0.000 2.539 112 V HA 0.619 4.741 4.120 0.003 0.000 0.292 112 V C -0.201 175.850 176.094 -0.073 0.000 1.045 112 V CA -0.654 61.658 62.300 0.020 0.000 0.945 112 V CB 1.039 32.937 31.823 0.124 0.000 0.993 112 V HN 0.672 nan 8.190 nan 0.000 0.464 113 A N 6.248 129.043 122.820 -0.041 0.000 2.328 113 A HA 0.700 5.022 4.320 0.003 0.000 0.284 113 A C -0.473 177.169 177.584 0.097 0.000 1.160 113 A CA -0.412 51.561 52.037 -0.107 0.000 0.818 113 A CB 0.090 19.065 19.000 -0.041 0.000 1.087 113 A HN 0.669 nan 8.150 nan 0.000 0.504 114 F N 1.502 121.484 119.950 0.053 0.000 2.440 114 F HA 0.534 5.063 4.527 0.003 0.000 0.323 114 F C 1.332 177.174 175.800 0.070 0.000 1.192 114 F CA -0.103 57.943 58.000 0.076 0.000 1.252 114 F CB 0.835 39.896 39.000 0.100 0.000 1.214 114 F HN 0.780 nan 8.300 nan 0.000 0.578 115 S N -0.798 115.067 115.700 0.276 0.000 2.757 115 S HA 0.317 4.789 4.470 0.003 0.000 0.285 115 S C 0.014 174.585 174.600 -0.049 0.000 1.196 115 S CA -0.737 57.529 58.200 0.109 0.000 0.856 115 S CB 1.155 64.440 63.200 0.141 0.000 1.212 115 S HN 0.325 nan 8.310 nan 0.000 0.516 116 D N 0.049 120.268 120.400 -0.302 0.000 2.263 116 D HA 0.048 4.690 4.640 0.003 0.000 0.208 116 D C 0.788 176.684 176.300 -0.673 0.000 0.971 116 D CA 1.510 55.158 54.000 -0.587 0.000 0.867 116 D CB -0.296 39.937 40.800 -0.946 0.000 0.929 116 D HN 0.600 nan 8.370 nan 0.000 0.492 117 Y N -0.671 119.604 120.300 -0.043 0.000 2.444 117 Y HA 0.368 4.920 4.550 0.004 0.000 0.249 117 Y C 0.687 176.551 175.900 -0.059 0.000 1.134 117 Y CA -0.228 57.828 58.100 -0.073 0.000 1.261 117 Y CB 0.707 39.135 38.460 -0.054 0.000 1.143 117 Y HN -0.195 nan 8.280 nan 0.000 0.523 118 I N 0.463 121.090 120.570 0.095 0.000 2.468 118 I HA 0.353 4.525 4.170 0.003 0.000 0.285 118 I C -1.285 174.858 176.117 0.044 0.000 1.039 118 I CA -0.538 60.823 61.300 0.102 0.000 1.074 118 I CB 1.548 39.671 38.000 0.203 0.000 1.228 118 I HN 0.032 nan 8.210 nan 0.000 0.436 119 H N 7.177 126.122 119.070 -0.209 0.000 3.086 119 H HA 0.402 4.959 4.556 0.003 0.000 0.353 119 H C -2.895 172.334 175.328 -0.166 0.000 1.134 119 H CA -0.976 54.830 56.048 -0.403 0.000 1.248 119 H CB 3.047 32.675 29.762 -0.224 0.000 1.878 119 H HN 0.218 nan 8.280 nan 0.000 0.527 120 P HA 0.097 nan 4.420 nan 0.000 0.274 120 P C -0.583 176.763 177.300 0.077 0.000 1.237 120 P CA -0.312 62.710 63.100 -0.131 0.000 0.793 120 P CB 1.789 33.346 31.700 -0.239 0.000 0.977 121 V N 1.710 121.608 119.914 -0.027 0.000 2.837 121 V HA 0.274 4.396 4.120 0.003 0.000 0.310 121 V C -0.146 175.778 176.094 -0.284 0.000 1.059 121 V CA -0.492 61.549 62.300 -0.432 0.000 1.004 121 V CB 1.362 32.643 31.823 -0.903 0.000 1.045 121 V HN 0.694 nan 8.190 nan 0.000 0.465 122 C N 5.149 124.216 119.300 -0.388 0.000 2.466 122 C HA 0.518 4.980 4.460 0.003 0.000 0.379 122 C C 0.126 175.057 174.990 -0.098 0.000 1.251 122 C CA -0.865 57.964 59.018 -0.316 0.000 2.263 122 C CB 0.092 27.380 27.740 -0.754 0.000 2.511 122 C HN 0.717 nan 8.230 nan 0.000 0.573 123 L N 4.982 126.246 121.223 0.067 0.000 2.289 123 L HA 0.393 4.734 4.340 0.003 0.000 0.285 123 L C -1.745 175.332 176.870 0.346 0.000 1.049 123 L CA -1.334 53.618 54.840 0.187 0.000 0.804 123 L CB 1.189 43.329 42.059 0.135 0.000 1.195 123 L HN 0.480 nan 8.230 nan 0.000 0.428 124 P HA 0.063 nan 4.420 nan 0.000 0.269 124 P C -1.493 175.918 177.300 0.186 0.000 1.215 124 P CA -0.316 62.904 63.100 0.201 0.000 0.780 124 P CB 0.755 32.496 31.700 0.070 0.000 0.898 125 D N -0.678 119.691 120.400 -0.051 0.000 2.326 125 D HA 0.311 4.953 4.640 0.003 0.000 0.248 125 D C 1.372 177.386 176.300 -0.477 0.000 1.001 125 D CA -1.016 52.964 54.000 -0.034 0.000 0.961 125 D CB 1.092 41.881 40.800 -0.018 0.000 1.183 125 D HN 0.193 nan 8.370 nan 0.000 0.502 126 R N 0.233 120.451 120.500 -0.469 0.000 2.119 126 R HA -0.287 4.055 4.340 0.003 0.000 0.246 126 R C 1.755 177.758 176.300 -0.495 0.000 1.146 126 R CA 1.988 57.657 56.100 -0.718 0.000 0.962 126 R CB -0.237 29.988 30.300 -0.124 0.000 0.863 126 R HN 0.723 nan 8.270 nan 0.000 0.442 127 E N 0.079 120.099 120.200 -0.300 0.000 2.051 127 E HA -0.103 4.249 4.350 0.003 0.000 0.192 127 E C -0.215 176.212 176.600 -0.289 0.000 0.991 127 E CA 1.325 57.584 56.400 -0.235 0.000 0.799 127 E CB -0.110 29.495 29.700 -0.158 0.000 0.748 127 E HN 0.296 nan 8.360 nan 0.000 0.449 128 T N 2.023 116.359 114.554 -0.362 0.000 2.784 128 T HA 0.182 4.534 4.350 0.003 0.000 0.291 128 T C 0.905 175.365 174.700 -0.399 0.000 0.942 128 T CA 0.520 62.359 62.100 -0.434 0.000 1.161 128 T CB 0.518 68.962 68.868 -0.707 0.000 0.885 128 T HN 0.338 nan 8.240 nan 0.000 0.534 129 L N 1.639 122.779 121.223 -0.138 0.000 2.143 129 L HA -0.147 4.195 4.340 0.003 0.000 0.481 129 L C 0.621 177.381 176.870 -0.183 0.000 0.721 129 L CA 0.453 55.261 54.840 -0.053 0.000 3.051 129 L CB -0.949 41.069 42.059 -0.069 0.000 0.790 129 L HN 0.524 nan 8.230 nan 0.000 0.723 130 L N 2.732 123.787 121.223 -0.280 0.000 2.384 130 L HA 0.179 4.521 4.340 0.003 0.000 0.258 130 L C 0.190 176.813 176.870 -0.412 0.000 1.266 130 L CA 0.716 55.333 54.840 -0.372 0.000 1.162 130 L CB 0.050 41.876 42.059 -0.389 0.000 1.375 130 L HN 0.234 nan 8.230 nan 0.000 0.420 131 Q N 1.396 120.874 119.800 -0.538 0.000 2.359 131 Q HA 0.544 4.886 4.340 0.003 0.000 0.274 131 Q C -0.412 175.329 176.000 -0.432 0.000 1.074 131 Q CA -0.874 54.580 55.803 -0.582 0.000 0.810 131 Q CB 2.744 30.911 28.738 -0.952 0.000 1.342 131 Q HN 0.552 nan 8.270 nan 0.000 0.427 132 A N 0.662 123.319 122.820 -0.271 0.000 2.546 132 A HA 0.414 4.736 4.320 0.003 0.000 0.243 132 A C 1.197 178.745 177.584 -0.059 0.000 1.063 132 A CA 1.352 53.298 52.037 -0.151 0.000 0.757 132 A CB -0.644 18.284 19.000 -0.120 0.000 0.991 132 A HN 1.076 nan 8.150 nan 0.000 0.503 133 G N 0.827 109.633 108.800 0.011 0.000 2.308 133 G HA2 -0.219 3.743 3.960 0.003 0.000 0.221 133 G HA3 -0.219 3.743 3.960 0.003 0.000 0.221 133 G C 0.105 175.135 174.900 0.216 0.000 1.032 133 G CA 0.260 45.424 45.100 0.107 0.000 0.623 133 G HN 0.783 nan 8.290 nan 0.000 0.506 134 Y N 2.225 122.487 120.300 -0.063 0.000 2.425 134 Y HA 0.547 5.099 4.550 0.003 0.000 0.331 134 Y C 1.168 177.044 175.900 -0.039 0.000 1.157 134 Y CA -0.613 57.452 58.100 -0.058 0.000 1.372 134 Y CB 0.622 39.034 38.460 -0.080 0.000 1.253 134 Y HN 0.143 nan 8.280 nan 0.000 0.536 135 K N 1.763 122.207 120.400 0.073 0.000 2.130 135 K HA 0.652 4.973 4.320 0.003 0.000 0.268 135 K C 0.324 176.906 176.600 -0.029 0.000 0.983 135 K CA -0.569 55.736 56.287 0.028 0.000 0.893 135 K CB 1.442 33.941 32.500 -0.001 0.000 1.066 135 K HN 0.856 nan 8.250 nan 0.000 0.450 136 G N 1.092 109.804 108.800 -0.146 0.000 2.788 136 G HA2 0.543 4.505 3.960 0.003 0.000 0.293 136 G HA3 0.543 4.505 3.960 0.003 0.000 0.293 136 G C -1.351 173.197 174.900 -0.585 0.000 1.305 136 G CA -0.657 44.057 45.100 -0.643 0.000 1.005 136 G HN 0.522 nan 8.290 nan 0.000 0.496 137 R N -0.584 119.542 120.500 -0.623 0.000 2.561 137 R HA 0.624 4.965 4.340 0.003 0.000 0.297 137 R C -1.543 174.595 176.300 -0.270 0.000 0.969 137 R CA -0.432 55.505 56.100 -0.272 0.000 0.879 137 R CB 2.095 32.361 30.300 -0.057 0.000 1.178 137 R HN 0.342 nan 8.270 nan 0.000 0.445 138 V N 2.828 122.692 119.914 -0.083 0.000 2.628 138 V HA 0.588 4.710 4.120 0.003 0.000 0.306 138 V C -0.264 175.845 176.094 0.024 0.000 1.045 138 V CA -0.660 61.674 62.300 0.057 0.000 0.905 138 V CB 1.979 33.935 31.823 0.223 0.000 0.997 138 V HN 1.008 nan 8.190 nan 0.000 0.436 139 T N 0.064 114.627 114.554 0.016 0.000 2.903 139 T HA 0.954 5.306 4.350 0.003 0.000 0.299 139 T C -0.233 174.393 174.700 -0.123 0.000 1.093 139 T CA -0.343 61.700 62.100 -0.094 0.000 1.002 139 T CB 2.119 70.888 68.868 -0.165 0.000 1.127 139 T HN 1.486 nan 8.240 nan 0.000 0.488 140 G N -0.289 108.357 108.800 -0.258 0.000 2.338 140 G HA2 0.412 4.374 3.960 0.003 0.000 0.295 140 G HA3 0.412 4.374 3.960 0.003 0.000 0.295 140 G C -1.344 173.413 174.900 -0.237 0.000 1.461 140 G CA -0.871 44.092 45.100 -0.229 0.000 0.817 140 G HN 0.683 nan 8.290 nan 0.000 0.556 141 W N 1.204 122.530 121.300 0.043 0.000 3.067 141 W HA 0.398 5.059 4.660 0.002 0.000 0.417 141 W C 0.998 177.542 176.519 0.042 0.000 1.029 141 W CA -0.192 57.169 57.345 0.027 0.000 1.992 141 W CB 0.940 30.415 29.460 0.025 0.000 1.122 141 W HN 0.807 nan 8.180 nan 0.000 0.681 142 G N 1.078 110.014 108.800 0.227 0.000 2.588 142 G HA2 0.054 4.016 3.960 0.003 0.000 0.278 142 G HA3 0.054 4.016 3.960 0.003 0.000 0.278 142 G C 0.116 175.091 174.900 0.125 0.000 1.307 142 G CA -0.689 44.512 45.100 0.168 0.000 1.016 142 G HN 0.097 nan 8.290 nan 0.000 0.503 143 N N -0.750 118.011 118.700 0.102 0.000 2.294 143 N HA -0.035 4.707 4.740 0.003 0.000 0.248 143 N C 1.132 176.684 175.510 0.070 0.000 1.242 143 N CA -0.202 52.895 53.050 0.079 0.000 0.848 143 N CB 0.921 39.449 38.487 0.068 0.000 1.084 143 N HN 0.294 nan 8.380 nan 0.000 0.457 144 L N 1.254 122.513 121.223 0.060 0.000 2.509 144 L HA 0.125 4.467 4.340 0.003 0.000 0.222 144 L C 0.385 177.282 176.870 0.045 0.000 1.123 144 L CA 0.872 55.742 54.840 0.051 0.000 0.856 144 L CB -0.110 41.975 42.059 0.044 0.000 0.985 144 L HN 0.502 nan 8.230 nan 0.000 0.456 145 K N -1.325 119.102 120.400 0.045 0.000 2.555 145 K HA 0.157 4.479 4.320 0.003 0.000 0.279 145 K C 0.208 176.832 176.600 0.040 0.000 0.986 145 K CA -0.565 55.745 56.287 0.039 0.000 0.880 145 K CB 2.404 34.923 32.500 0.032 0.000 1.474 145 K HN -0.257 nan 8.250 nan 0.000 0.433 146 E N 0.421 120.642 120.200 0.036 0.000 2.028 146 E HA -0.058 4.294 4.350 0.003 0.000 0.190 146 E C 0.243 176.862 176.600 0.031 0.000 0.984 146 E CA 1.811 58.232 56.400 0.035 0.000 0.800 146 E CB 0.421 30.140 29.700 0.032 0.000 0.758 146 E HN 0.763 nan 8.360 nan 0.000 0.448 151 Q N 1.319 121.152 119.800 0.056 0.000 2.257 151 Q HA 0.558 4.900 4.340 0.003 0.000 0.262 151 Q C -2.367 173.678 176.000 0.074 0.000 0.997 151 Q CA -1.873 53.975 55.803 0.076 0.000 0.873 151 Q CB 2.902 31.690 28.738 0.082 0.000 1.312 151 Q HN 0.331 nan 8.270 nan 0.000 0.450 152 P HA 0.064 nan 4.420 nan 0.000 0.276 152 P C -0.275 177.078 177.300 0.088 0.000 1.252 152 P CA -0.204 62.944 63.100 0.080 0.000 0.802 152 P CB 1.297 33.043 31.700 0.077 0.000 1.035 153 S N -0.154 115.578 115.700 0.054 0.000 2.446 153 S HA 0.125 4.597 4.470 0.003 0.000 0.225 153 S C 1.100 175.720 174.600 0.034 0.000 1.016 153 S CA 0.502 58.725 58.200 0.039 0.000 0.943 153 S CB -0.781 62.432 63.200 0.022 0.000 0.786 153 S HN 0.544 nan 8.310 nan 0.000 0.508 154 V N -1.958 117.960 119.914 0.007 0.000 3.160 154 V HA 0.705 4.827 4.120 0.003 0.000 0.310 154 V C -0.418 175.613 176.094 -0.107 0.000 1.181 154 V CA -1.674 60.550 62.300 -0.128 0.000 1.047 154 V CB 1.208 32.718 31.823 -0.521 0.000 1.068 154 V HN 0.193 nan 8.190 nan 0.000 0.441 155 L N 2.721 123.770 121.223 -0.290 0.000 2.615 155 L HA 0.242 4.584 4.340 0.003 0.000 0.284 155 L C 0.243 176.913 176.870 -0.332 0.000 1.237 155 L CA 1.268 55.756 54.840 -0.586 0.000 0.905 155 L CB -0.124 41.563 42.059 -0.620 0.000 1.149 155 L HN 0.845 nan 8.230 nan 0.000 0.499 156 Q N 3.761 123.381 119.800 -0.300 0.000 2.257 156 Q HA 0.617 4.959 4.340 0.003 0.000 0.262 156 Q C -1.066 174.849 176.000 -0.141 0.000 0.997 156 Q CA -0.556 55.158 55.803 -0.148 0.000 0.873 156 Q CB 2.356 31.050 28.738 -0.075 0.000 1.312 156 Q HN 0.558 nan 8.270 nan 0.000 0.450 157 V N 0.994 120.862 119.914 -0.077 0.000 2.925 157 V HA 0.771 4.893 4.120 0.003 0.000 0.311 157 V C -1.578 174.512 176.094 -0.007 0.000 1.104 157 V CA -0.675 61.590 62.300 -0.058 0.000 0.954 157 V CB 2.341 34.121 31.823 -0.071 0.000 1.022 157 V HN 0.526 nan 8.190 nan 0.000 0.427 158 V N 5.906 125.829 119.914 0.015 0.000 2.851 158 V HA 0.648 4.770 4.120 0.003 0.000 0.307 158 V C -1.277 174.850 176.094 0.054 0.000 1.129 158 V CA -0.670 61.664 62.300 0.057 0.000 0.932 158 V CB 2.589 34.467 31.823 0.091 0.000 1.024 158 V HN 0.995 nan 8.190 nan 0.000 0.426 159 N N 6.207 124.954 118.700 0.078 0.000 2.419 159 N HA 0.706 5.448 4.740 0.003 0.000 0.277 159 N C -1.118 174.441 175.510 0.081 0.000 1.006 159 N CA -0.143 52.939 53.050 0.053 0.000 0.923 159 N CB 1.777 40.307 38.487 0.073 0.000 1.140 159 N HN 0.598 nan 8.380 nan 0.000 0.488 160 L N 2.532 123.761 121.223 0.011 0.000 2.388 160 L HA 0.593 4.935 4.340 0.003 0.000 0.264 160 L C -2.418 174.407 176.870 -0.075 0.000 0.998 160 L CA -1.936 52.855 54.840 -0.081 0.000 0.817 160 L CB 3.043 45.140 42.059 0.063 0.000 1.338 160 L HN 0.265 nan 8.230 nan 0.000 0.414 161 P HA 0.290 nan 4.420 nan 0.000 0.284 161 P C -0.559 176.710 177.300 -0.052 0.000 1.253 161 P CA -0.317 62.710 63.100 -0.122 0.000 0.800 161 P CB 1.331 32.905 31.700 -0.211 0.000 0.961 162 I N 2.397 122.967 120.570 0.001 0.000 2.588 162 I HA 0.075 4.247 4.170 0.003 0.000 0.283 162 I C 0.594 176.637 176.117 -0.123 0.000 1.119 162 I CA -0.199 61.057 61.300 -0.072 0.000 1.419 162 I CB 0.688 38.595 38.000 -0.155 0.000 1.394 162 I HN 0.057 nan 8.210 nan 0.000 0.562 163 V N 5.658 125.465 119.914 -0.179 0.000 2.612 163 V HA 0.178 4.300 4.120 0.003 0.000 0.301 163 V C -0.111 175.858 176.094 -0.210 0.000 1.046 163 V CA -0.901 61.249 62.300 -0.250 0.000 0.946 163 V CB 1.694 33.213 31.823 -0.507 0.000 1.003 163 V HN 0.664 nan 8.190 nan 0.000 0.459 164 E N 2.146 122.242 120.200 -0.173 0.000 2.442 164 E HA 0.084 4.435 4.350 0.003 0.000 0.262 164 E C 1.067 177.600 176.600 -0.111 0.000 1.004 164 E CA 0.015 56.343 56.400 -0.121 0.000 0.928 164 E CB 0.399 30.047 29.700 -0.088 0.000 0.937 164 E HN 0.521 nan 8.360 nan 0.000 0.446 165 R N 3.654 124.119 120.500 -0.059 0.000 2.103 165 R HA -0.156 4.186 4.340 0.003 0.000 0.242 165 R C -0.849 175.455 176.300 0.006 0.000 1.142 165 R CA 1.649 57.744 56.100 -0.009 0.000 0.960 165 R CB -0.873 29.442 30.300 0.024 0.000 0.858 165 R HN 0.460 nan 8.270 nan 0.000 0.439 166 P HA -0.136 nan 4.420 nan 0.000 0.215 166 P C 1.264 178.572 177.300 0.014 0.000 1.157 166 P CA 1.205 64.313 63.100 0.013 0.000 0.868 166 P CB 0.048 31.749 31.700 0.002 0.000 0.788 167 V N -0.701 119.193 119.914 -0.033 0.000 2.343 167 V HA -0.280 3.842 4.120 0.003 0.000 0.247 167 V C 2.503 178.566 176.094 -0.053 0.000 1.051 167 V CA 1.967 64.233 62.300 -0.056 0.000 1.036 167 V CB -1.545 30.181 31.823 -0.162 0.000 0.654 167 V HN 0.210 nan 8.190 nan 0.000 0.451 168 c N -0.254 118.290 118.600 -0.093 0.000 2.429 168 c HA -0.128 4.444 4.570 0.003 0.000 0.277 168 c C 2.756 177.008 174.090 0.269 0.000 1.262 168 c CA 0.746 57.093 56.329 0.030 0.000 1.733 168 c CB -0.956 41.537 42.510 -0.028 0.000 2.010 168 c HN 0.528 nan 8.230 nan 0.000 0.483 169 K N 0.789 121.299 120.400 0.184 0.000 2.026 169 K HA -0.145 4.177 4.320 0.003 0.000 0.208 169 K C 1.260 177.953 176.600 0.155 0.000 1.048 169 K CA 1.534 57.926 56.287 0.176 0.000 0.929 169 K CB -0.373 32.195 32.500 0.114 0.000 0.713 169 K HN 0.438 nan 8.250 nan 0.000 0.439 170 D N 0.198 120.675 120.400 0.128 0.000 2.378 170 D HA -0.065 4.577 4.640 0.003 0.000 0.227 170 D C 1.491 177.881 176.300 0.151 0.000 1.012 170 D CA 0.714 54.783 54.000 0.116 0.000 0.905 170 D CB 0.102 40.956 40.800 0.089 0.000 0.895 170 D HN 0.196 nan 8.370 nan 0.000 0.532 171 S N -1.854 113.976 115.700 0.217 0.000 2.535 171 S HA 0.105 4.577 4.470 0.003 0.000 0.214 171 S C 0.852 175.587 174.600 0.226 0.000 0.980 171 S CA -0.238 58.114 58.200 0.255 0.000 0.907 171 S CB 0.712 64.166 63.200 0.422 0.000 0.790 171 S HN 0.064 nan 8.310 nan 0.000 0.510 172 T N 0.165 114.842 114.554 0.205 0.000 2.843 172 T HA 0.482 4.834 4.350 0.003 0.000 0.302 172 T C -0.224 174.535 174.700 0.097 0.000 1.232 172 T CA -0.804 61.396 62.100 0.167 0.000 1.009 172 T CB 1.579 70.585 68.868 0.231 0.000 1.254 172 T HN 0.131 nan 8.240 nan 0.000 0.504 173 R N 0.973 121.503 120.500 0.050 0.000 2.290 173 R HA 0.296 4.638 4.340 0.003 0.000 0.197 173 R C 0.561 176.840 176.300 -0.034 0.000 0.913 173 R CA -0.160 55.945 56.100 0.008 0.000 1.040 173 R CB 0.164 30.459 30.300 -0.007 0.000 0.992 173 R HN 0.450 nan 8.270 nan 0.000 0.500 174 I N 2.267 122.799 120.570 -0.063 0.000 2.588 174 I HA 0.009 4.181 4.170 0.003 0.000 0.283 174 I C 0.852 176.912 176.117 -0.095 0.000 1.119 174 I CA -0.083 61.116 61.300 -0.168 0.000 1.419 174 I CB 0.442 38.197 38.000 -0.408 0.000 1.394 174 I HN 0.015 nan 8.210 nan 0.000 0.562 175 R N 7.191 127.624 120.500 -0.112 0.000 2.288 175 R HA 0.278 4.620 4.340 0.003 0.000 0.330 175 R C -0.243 176.042 176.300 -0.025 0.000 1.069 175 R CA -0.323 55.745 56.100 -0.054 0.000 0.941 175 R CB 0.087 30.346 30.300 -0.068 0.000 0.998 175 R HN 0.650 nan 8.270 nan 0.000 0.452 176 I N 1.708 122.306 120.570 0.048 0.000 2.499 176 I HA 0.447 4.618 4.170 0.003 0.000 0.296 176 I C 0.077 176.260 176.117 0.111 0.000 0.992 176 I CA -0.551 60.823 61.300 0.123 0.000 1.297 176 I CB 1.898 40.041 38.000 0.238 0.000 1.410 176 I HN 0.599 nan 8.210 nan 0.000 0.507 177 T N 0.164 114.796 114.554 0.129 0.000 2.919 177 T HA 0.357 4.709 4.350 0.003 0.000 0.282 177 T C 0.493 175.264 174.700 0.119 0.000 1.020 177 T CA -0.563 61.592 62.100 0.092 0.000 0.994 177 T CB 1.409 70.310 68.868 0.054 0.000 1.180 177 T HN 0.623 nan 8.240 nan 0.000 0.566 178 D N 0.401 120.845 120.400 0.073 0.000 2.348 178 D HA -0.011 4.631 4.640 0.003 0.000 0.216 178 D C 1.000 177.342 176.300 0.070 0.000 0.970 178 D CA 0.558 54.597 54.000 0.066 0.000 0.889 178 D CB -0.145 40.659 40.800 0.007 0.000 0.912 178 D HN 0.445 nan 8.370 nan 0.000 0.524 179 N N 0.089 118.839 118.700 0.083 0.000 2.370 179 N HA 0.075 4.817 4.740 0.003 0.000 0.198 179 N C 0.200 175.857 175.510 0.245 0.000 1.156 179 N CA 0.269 53.385 53.050 0.110 0.000 0.839 179 N CB 0.446 38.955 38.487 0.036 0.000 0.989 179 N HN 0.304 nan 8.380 nan 0.000 0.468 180 M N -0.121 119.657 119.600 0.298 0.000 2.575 180 M HA 0.499 4.981 4.480 0.003 0.000 0.284 180 M C -1.241 175.265 176.300 0.343 0.000 1.253 180 M CA -1.090 54.384 55.300 0.290 0.000 0.861 180 M CB 2.563 35.373 32.600 0.350 0.000 1.733 180 M HN -0.067 nan 8.290 nan 0.000 0.462 181 F N -0.207 119.801 119.950 0.098 0.000 2.645 181 F HA 0.903 5.432 4.527 0.004 0.000 0.310 181 F C -1.047 174.581 175.800 -0.287 0.000 1.102 181 F CA -1.441 56.512 58.000 -0.079 0.000 0.952 181 F CB 0.883 39.777 39.000 -0.175 0.000 1.326 181 F HN 0.894 nan 8.300 nan 0.000 0.456 182 c N 1.775 120.198 118.600 -0.294 0.000 2.667 182 c HA 1.030 5.602 4.570 0.003 0.000 0.323 182 c C -0.545 173.394 174.090 -0.253 0.000 1.214 182 c CA -0.045 55.883 56.329 -0.670 0.000 1.721 182 c CB 0.773 42.439 42.510 -1.406 0.000 2.275 182 c HN 1.590 nan 8.230 nan 0.000 0.491 183 A N 1.503 124.242 122.820 -0.135 0.000 2.520 183 A HA 0.733 5.055 4.320 0.003 0.000 0.298 183 A C -1.496 176.163 177.584 0.125 0.000 1.051 183 A CA -0.456 51.573 52.037 -0.013 0.000 0.690 183 A CB 0.630 19.613 19.000 -0.030 0.000 1.281 183 A HN 0.901 nan 8.150 nan 0.000 0.402 184 Y N 1.128 121.542 120.300 0.191 0.000 2.326 184 Y HA 0.261 4.813 4.550 0.003 0.000 0.333 184 Y C 1.508 177.528 175.900 0.200 0.000 1.240 184 Y CA 0.259 58.459 58.100 0.165 0.000 1.365 184 Y CB 1.099 39.615 38.460 0.095 0.000 1.289 184 Y HN 0.755 nan 8.280 nan 0.000 0.548 185 K N 1.203 121.825 120.400 0.370 0.000 2.418 185 K HA 0.004 4.326 4.320 0.003 0.000 0.195 185 K C -0.019 176.683 176.600 0.170 0.000 1.035 185 K CA 0.171 56.631 56.287 0.288 0.000 1.003 185 K CB -0.029 32.619 32.500 0.247 0.000 0.793 185 K HN 0.602 nan 8.250 nan 0.000 0.494 186 K N 0.939 121.124 120.400 -0.358 0.000 2.406 186 K HA -0.269 4.053 4.320 0.003 0.000 0.443 186 K C -0.179 176.180 176.600 -0.401 0.000 2.139 186 K CA 1.125 57.075 56.287 -0.562 0.000 1.603 186 K CB -0.105 31.674 32.500 -1.202 0.000 0.989 186 K HN 0.191 nan 8.250 nan 0.000 0.477 187 R N -0.448 119.945 120.500 -0.178 0.000 2.987 187 R HA 0.793 5.135 4.340 0.003 0.000 0.248 187 R C -0.389 176.023 176.300 0.187 0.000 1.264 187 R CA -0.761 55.377 56.100 0.063 0.000 1.026 187 R CB 2.218 32.534 30.300 0.027 0.000 1.286 187 R HN 0.849 nan 8.270 nan 0.000 0.483 188 G N 0.682 109.590 108.800 0.180 0.000 2.326 188 G HA2 0.268 4.230 3.960 0.003 0.000 0.478 188 G HA3 0.268 4.230 3.960 0.003 0.000 0.478 188 G C -2.041 172.957 174.900 0.164 0.000 1.551 188 G CA -0.615 44.589 45.100 0.174 0.000 0.946 188 G HN 0.567 nan 8.290 nan 0.000 0.671 189 D N -0.821 119.659 120.400 0.134 0.000 2.755 189 D HA 0.747 5.389 4.640 0.003 0.000 0.277 189 D C 0.299 176.674 176.300 0.126 0.000 1.261 189 D CA 0.656 54.734 54.000 0.131 0.000 0.759 189 D CB 1.506 42.358 40.800 0.086 0.000 1.279 189 D HN 1.213 nan 8.370 nan 0.000 0.420 190 A N -0.075 122.825 122.820 0.133 0.000 2.240 190 A HA 0.793 5.115 4.320 0.003 0.000 0.292 190 A C -0.105 177.526 177.584 0.079 0.000 1.121 190 A CA -0.141 51.967 52.037 0.118 0.000 0.851 190 A CB 0.793 19.868 19.000 0.125 0.000 1.167 190 A HN 0.689 nan 8.150 nan 0.000 0.503 191 c N -1.708 116.940 118.600 0.081 0.000 3.314 191 c HA 0.566 5.138 4.570 0.003 0.000 0.344 191 c C -0.949 173.194 174.090 0.089 0.000 1.461 191 c CA -0.576 55.798 56.329 0.074 0.000 1.249 191 c CB 0.708 43.261 42.510 0.071 0.000 1.632 191 c HN 0.994 nan 8.230 nan 0.000 0.452 192 E N 0.528 120.779 120.200 0.085 0.000 2.502 192 E HA 0.404 4.755 4.350 0.003 0.000 0.261 192 E C 0.976 177.643 176.600 0.111 0.000 0.974 192 E CA 2.077 58.535 56.400 0.096 0.000 0.936 192 E CB 0.115 29.861 29.700 0.078 0.000 0.926 192 E HN 1.349 nan 8.360 nan 0.000 0.459 193 G N 3.119 111.998 108.800 0.132 0.000 2.254 193 G HA2 -0.257 3.705 3.960 0.003 0.000 0.225 193 G HA3 -0.257 3.705 3.960 0.003 0.000 0.225 193 G C 0.753 175.762 174.900 0.181 0.000 1.003 193 G CA 0.176 45.366 45.100 0.150 0.000 0.622 193 G HN 0.552 nan 8.290 nan 0.000 0.507 194 D N 1.119 121.617 120.400 0.162 0.000 2.333 194 D HA 0.207 4.848 4.640 0.003 0.000 0.208 194 D C 1.425 177.826 176.300 0.168 0.000 0.984 194 D CA 0.730 54.827 54.000 0.161 0.000 0.873 194 D CB 0.075 40.955 40.800 0.133 0.000 0.935 194 D HN 0.357 nan 8.370 nan 0.000 0.521 195 S N -0.478 115.330 115.700 0.180 0.000 2.571 195 S HA 0.229 4.701 4.470 0.003 0.000 0.298 195 S C 1.600 176.273 174.600 0.122 0.000 1.280 195 S CA 0.974 59.291 58.200 0.195 0.000 1.052 195 S CB 0.716 64.113 63.200 0.328 0.000 0.799 195 S HN 0.496 nan 8.310 nan 0.000 0.501 196 G N 2.124 110.974 108.800 0.083 0.000 2.253 196 G HA2 -0.210 3.752 3.960 0.003 0.000 0.251 196 G HA3 -0.210 3.752 3.960 0.003 0.000 0.251 196 G C 0.447 175.435 174.900 0.147 0.000 0.998 196 G CA 0.075 45.219 45.100 0.074 0.000 0.621 196 G HN 1.165 nan 8.290 nan 0.000 0.524 197 G N 1.101 110.006 108.800 0.174 0.000 2.606 197 G HA2 0.557 4.518 3.960 0.003 0.000 0.252 197 G HA3 0.557 4.518 3.960 0.003 0.000 0.252 197 G C -1.797 173.240 174.900 0.227 0.000 1.206 197 G CA -0.134 45.081 45.100 0.191 0.000 0.861 197 G HN 0.376 nan 8.290 nan 0.000 0.561 198 P HA 0.259 nan 4.420 nan 0.000 0.282 198 P C -1.345 176.110 177.300 0.258 0.000 1.249 198 P CA -0.403 62.836 63.100 0.232 0.000 0.806 198 P CB 1.385 33.198 31.700 0.188 0.000 0.984 199 F N 4.687 124.706 119.950 0.116 0.000 2.402 199 F HA 0.418 4.947 4.527 0.003 0.000 0.355 199 F C -0.611 175.234 175.800 0.075 0.000 1.123 199 F CA -0.602 57.420 58.000 0.036 0.000 1.021 199 F CB 0.947 39.870 39.000 -0.129 0.000 1.160 199 F HN 0.191 nan 8.300 nan 0.000 0.451 200 V N 4.173 123.959 119.914 -0.213 0.000 2.960 200 V HA 0.731 4.852 4.120 0.003 0.000 0.315 200 V C -0.788 175.297 176.094 -0.014 0.000 1.087 200 V CA -0.998 61.291 62.300 -0.018 0.000 0.982 200 V CB 2.119 33.980 31.823 0.063 0.000 1.039 200 V HN 0.861 nan 8.190 nan 0.000 0.437 201 M N 2.177 121.860 119.600 0.139 0.000 2.446 201 M HA 0.524 5.006 4.480 0.003 0.000 0.294 201 M C -0.913 175.353 176.300 -0.057 0.000 1.158 201 M CA -0.524 54.802 55.300 0.044 0.000 0.899 201 M CB 2.780 35.377 32.600 -0.006 0.000 1.687 201 M HN 0.787 nan 8.290 nan 0.000 0.455 202 K N 1.315 121.430 120.400 -0.475 0.000 2.253 202 K HA 0.363 4.685 4.320 0.003 0.000 0.277 202 K C 0.278 176.649 176.600 -0.382 0.000 1.053 202 K CA -0.132 55.652 56.287 -0.839 0.000 0.892 202 K CB 1.451 33.024 32.500 -1.545 0.000 1.102 202 K HN 0.758 nan 8.250 nan 0.000 0.469 203 S N 3.805 119.404 115.700 -0.169 0.000 2.110 203 S HA -0.173 4.299 4.470 0.003 0.000 0.152 203 S C 0.844 175.358 174.600 -0.143 0.000 1.404 203 S CA 1.295 59.436 58.200 -0.098 0.000 2.390 203 S CB -0.410 62.821 63.200 0.052 0.000 0.276 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 0.605 119.299 118.700 -0.010 0.000 2.231 204 N HA -0.391 4.351 4.740 0.003 0.000 0.232 204 N C 0.188 175.695 175.510 -0.005 0.000 1.357 204 N CA 1.236 54.292 53.050 0.010 0.000 0.795 204 N CB -1.550 36.968 38.487 0.053 0.000 1.266 204 N HN 0.695 nan 8.380 nan 0.000 0.616 205 N N -1.088 117.583 118.700 -0.048 0.000 2.753 205 N HA -0.180 4.562 4.740 0.003 0.000 0.251 205 N C -0.865 174.571 175.510 -0.123 0.000 1.097 205 N CA 1.361 54.350 53.050 -0.101 0.000 0.786 205 N CB -0.513 37.937 38.487 -0.062 0.000 1.137 205 N HN 0.558 nan 8.380 nan 0.000 0.566 206 R N -1.042 119.411 120.500 -0.078 0.000 2.643 206 R HA 0.420 4.762 4.340 0.003 0.000 0.272 206 R C -0.536 175.634 176.300 -0.217 0.000 0.995 206 R CA -0.519 55.508 56.100 -0.121 0.000 1.032 206 R CB 0.655 30.837 30.300 -0.196 0.000 1.126 206 R HN 0.117 nan 8.270 nan 0.000 0.505 207 W N 1.418 122.575 121.300 -0.237 0.000 2.361 207 W HA 0.295 4.957 4.660 0.004 0.000 0.309 207 W C -0.580 175.615 176.519 -0.540 0.000 1.122 207 W CA -0.050 57.126 57.345 -0.283 0.000 1.208 207 W CB 0.637 29.888 29.460 -0.348 0.000 1.246 207 W HN 0.388 nan 8.180 nan 0.000 0.490 208 Y N 1.312 121.591 120.300 -0.034 0.000 2.429 208 Y HA 0.236 4.787 4.550 0.003 0.000 0.342 208 Y C 0.151 176.011 175.900 -0.066 0.000 1.004 208 Y CA -1.292 56.762 58.100 -0.076 0.000 1.075 208 Y CB 1.860 40.291 38.460 -0.049 0.000 1.214 208 Y HN 0.297 nan 8.280 nan 0.000 0.455 209 Q N 3.318 123.157 119.800 0.065 0.000 2.349 209 Q HA 0.223 4.565 4.340 0.003 0.000 0.254 209 Q C -0.076 176.050 176.000 0.211 0.000 0.980 209 Q CA -0.407 55.450 55.803 0.090 0.000 0.924 209 Q CB 0.624 29.381 28.738 0.032 0.000 1.209 209 Q HN 0.756 nan 8.270 nan 0.000 0.445 210 M N 1.943 121.709 119.600 0.277 0.000 2.486 210 M HA 0.295 4.777 4.480 0.003 0.000 0.264 210 M C 0.715 177.259 176.300 0.407 0.000 1.125 210 M CA 0.514 55.981 55.300 0.279 0.000 1.144 210 M CB 0.206 32.929 32.600 0.204 0.000 1.353 210 M HN 0.574 nan 8.290 nan 0.000 0.466 211 G N 0.335 109.431 108.800 0.494 0.000 2.694 211 G HA2 0.740 4.702 3.960 0.003 0.000 0.290 211 G HA3 0.740 4.702 3.960 0.003 0.000 0.290 211 G C -1.495 173.613 174.900 0.345 0.000 1.386 211 G CA -0.585 44.758 45.100 0.406 0.000 0.872 211 G HN 0.125 nan 8.290 nan 0.000 0.475 212 I N 0.611 121.352 120.570 0.285 0.000 2.466 212 I HA 0.251 4.423 4.170 0.003 0.000 0.289 212 I C -0.035 176.238 176.117 0.259 0.000 1.026 212 I CA -1.049 60.408 61.300 0.263 0.000 1.078 212 I CB 2.368 40.480 38.000 0.187 0.000 1.249 212 I HN 0.139 nan 8.210 nan 0.000 0.429 213 V N 5.175 125.253 119.914 0.273 0.000 2.475 213 V HA -0.054 4.068 4.120 0.003 0.000 0.292 213 V C 0.889 177.013 176.094 0.050 0.000 1.003 213 V CA 0.817 63.155 62.300 0.065 0.000 1.120 213 V CB 0.715 32.621 31.823 0.138 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.224 120.875 115.700 -0.082 0.000 2.942 214 S HA 0.340 4.812 4.470 0.003 0.000 0.220 214 S C 0.051 174.807 174.600 0.260 0.000 0.945 214 S CA 0.033 58.356 58.200 0.204 0.000 0.851 214 S CB 0.479 63.807 63.200 0.213 0.000 0.820 214 S HN 0.879 nan 8.310 nan 0.000 0.624 215 W N -0.190 121.068 121.300 -0.069 0.000 2.961 215 W HA 0.650 5.312 4.660 0.002 0.000 0.368 215 W C -0.477 176.036 176.519 -0.009 0.000 1.213 215 W CA -0.514 56.790 57.345 -0.068 0.000 1.173 215 W CB 0.347 29.744 29.460 -0.106 0.000 1.487 215 W HN 0.524 nan 8.180 nan 0.000 0.585 216 G N 0.191 109.196 108.800 0.341 0.000 2.495 216 G HA2 0.490 4.452 3.960 0.003 0.000 0.294 216 G HA3 0.490 4.452 3.960 0.003 0.000 0.294 216 G C -2.113 172.974 174.900 0.313 0.000 1.397 216 G CA -0.818 44.407 45.100 0.209 0.000 0.790 216 G HN 0.522 nan 8.290 nan 0.000 0.486 220 c N 0.664 119.287 118.600 0.038 0.000 3.246 220 c HA 0.766 5.338 4.570 0.003 0.000 0.204 220 c C 0.154 174.260 174.090 0.027 0.000 1.879 220 c CA -0.541 55.810 56.329 0.037 0.000 1.318 220 c CB -1.333 41.204 42.510 0.045 0.000 2.288 220 c HN 0.612 nan 8.230 nan 0.000 0.530 221 R N 0.230 120.716 120.500 -0.023 0.000 3.329 221 R HA 0.143 4.485 4.340 0.003 0.000 0.251 221 R C -2.146 174.110 176.300 -0.072 0.000 1.023 221 R CA -0.712 55.369 56.100 -0.031 0.000 1.009 221 R CB 0.772 31.061 30.300 -0.019 0.000 1.250 221 R HN 0.157 nan 8.270 nan 0.000 0.518 222 D N 0.420 120.790 120.400 -0.051 0.000 2.455 222 D HA 0.248 4.889 4.640 0.003 0.000 0.241 222 D C 1.382 177.624 176.300 -0.096 0.000 1.138 222 D CA 2.113 56.075 54.000 -0.063 0.000 0.877 222 D CB 0.778 41.565 40.800 -0.022 0.000 1.187 222 D HN 0.745 nan 8.370 nan 0.000 0.451 223 G N 1.340 110.048 108.800 -0.153 0.000 2.189 223 G HA2 -0.261 3.700 3.960 0.003 0.000 0.267 223 G HA3 -0.261 3.700 3.960 0.003 0.000 0.267 223 G C 0.335 175.071 174.900 -0.274 0.000 0.975 223 G CA 0.313 45.329 45.100 -0.140 0.000 0.644 223 G HN 0.400 nan 8.290 nan 0.000 0.537 224 K N -0.631 119.505 120.400 -0.441 0.000 2.267 224 K HA 0.760 5.082 4.320 0.003 0.000 0.246 224 K C -0.845 175.337 176.600 -0.698 0.000 0.954 224 K CA -0.661 55.418 56.287 -0.347 0.000 0.824 224 K CB 1.669 34.109 32.500 -0.100 0.000 1.167 224 K HN 0.197 nan 8.250 nan 0.000 0.431 225 Y N -1.461 118.857 120.300 0.030 0.000 2.545 225 Y HA 0.451 5.003 4.550 0.004 0.000 0.348 225 Y C 0.801 176.589 175.900 -0.187 0.000 1.002 225 Y CA -1.138 56.903 58.100 -0.098 0.000 1.039 225 Y CB 1.888 40.209 38.460 -0.231 0.000 1.271 225 Y HN 0.679 nan 8.280 nan 0.000 0.467 226 G N 0.957 109.711 108.800 -0.076 0.000 2.444 226 G HA2 0.477 4.439 3.960 0.003 0.000 0.268 226 G HA3 0.477 4.439 3.960 0.003 0.000 0.268 226 G C -1.511 172.996 174.900 -0.655 0.000 1.203 226 G CA -0.162 44.777 45.100 -0.268 0.000 0.835 226 G HN 0.325 nan 8.290 nan 0.000 0.543 227 F N 0.241 119.615 119.950 -0.960 0.000 2.480 227 F HA 0.580 5.109 4.527 0.003 0.000 0.329 227 F C -0.447 174.671 175.800 -1.137 0.000 1.091 227 F CA -0.398 56.972 58.000 -1.050 0.000 0.972 227 F CB 2.119 40.115 39.000 -1.674 0.000 1.150 227 F HN 0.328 nan 8.300 nan 0.000 0.467 228 Y N -0.190 119.729 120.300 -0.636 0.000 2.512 228 Y HA 0.425 4.977 4.550 0.003 0.000 0.348 228 Y C 0.106 175.744 175.900 -0.436 0.000 0.990 228 Y CA -1.411 56.321 58.100 -0.613 0.000 1.033 228 Y CB 1.661 39.428 38.460 -1.155 0.000 1.259 228 Y HN 0.398 nan 8.280 nan 0.000 0.461 229 T N 2.225 116.773 114.554 -0.010 0.000 2.870 229 T HA -0.025 4.327 4.350 0.003 0.000 0.300 229 T C -0.237 174.586 174.700 0.205 0.000 0.989 229 T CA -0.132 62.038 62.100 0.117 0.000 1.139 229 T CB -0.097 68.861 68.868 0.150 0.000 0.920 229 T HN 0.457 nan 8.240 nan 0.000 0.537 230 H N 4.171 123.365 119.070 0.206 0.000 3.157 230 H HA 0.161 4.719 4.556 0.003 0.000 0.260 230 H C 1.002 176.484 175.328 0.257 0.000 1.232 230 H CA -0.509 55.748 56.048 0.347 0.000 1.488 230 H CB -0.019 29.923 29.762 0.300 0.000 1.548 230 H HN 0.391 nan 8.280 nan 0.000 0.487 231 V N 5.969 126.154 119.914 0.450 0.000 2.287 231 V HA -0.288 3.834 4.120 0.003 0.000 0.248 231 V C 2.210 178.516 176.094 0.352 0.000 1.053 231 V CA 1.833 64.346 62.300 0.354 0.000 1.027 231 V CB -0.875 31.129 31.823 0.302 0.000 0.646 231 V HN 0.589 nan 8.190 nan 0.000 0.447 232 F N 1.179 121.346 119.950 0.362 0.000 2.161 232 F HA -0.150 4.379 4.527 0.003 0.000 0.300 232 F C 2.552 178.455 175.800 0.172 0.000 1.089 232 F CA 1.549 59.701 58.000 0.254 0.000 1.282 232 F CB -0.291 38.848 39.000 0.232 0.000 1.010 232 F HN -0.032 nan 8.300 nan 0.000 0.485 233 R N 0.210 120.684 120.500 -0.044 0.000 2.193 233 R HA -0.058 4.284 4.340 0.003 0.000 0.229 233 R C 1.578 177.783 176.300 -0.159 0.000 1.110 233 R CA 1.068 57.010 56.100 -0.264 0.000 0.988 233 R CB -0.612 29.482 30.300 -0.344 0.000 0.871 233 R HN 0.379 nan 8.270 nan 0.000 0.458 234 L N -0.280 120.924 121.223 -0.032 0.000 2.857 234 L HA 0.188 4.530 4.340 0.003 0.000 0.249 234 L C 1.958 178.903 176.870 0.124 0.000 1.172 234 L CA -0.095 54.803 54.840 0.097 0.000 0.980 234 L CB 0.178 42.344 42.059 0.179 0.000 1.299 234 L HN -0.073 nan 8.230 nan 0.000 0.535 235 K N 0.908 121.268 120.400 -0.068 0.000 2.147 235 K HA -0.143 4.179 4.320 0.003 0.000 0.205 235 K C 1.844 178.417 176.600 -0.046 0.000 1.049 235 K CA 1.123 57.375 56.287 -0.058 0.000 0.936 235 K CB 0.238 32.651 32.500 -0.146 0.000 0.722 235 K HN 0.222 nan 8.250 nan 0.000 0.446 236 K N -0.438 119.927 120.400 -0.058 0.000 2.063 236 K HA -0.211 4.111 4.320 0.003 0.000 0.208 236 K C 1.846 178.460 176.600 0.023 0.000 1.048 236 K CA 1.640 57.914 56.287 -0.022 0.000 0.928 236 K CB -0.315 32.180 32.500 -0.008 0.000 0.713 236 K HN 0.355 nan 8.250 nan 0.000 0.442 237 W N 2.036 123.315 121.300 -0.034 0.000 2.388 237 W HA -0.073 4.589 4.660 0.003 0.000 0.294 237 W C 1.632 178.111 176.519 -0.067 0.000 1.212 237 W CA 0.911 58.236 57.345 -0.032 0.000 1.271 237 W CB -0.210 29.273 29.460 0.040 0.000 1.126 237 W HN -0.095 nan 8.180 nan 0.000 0.535 238 I N 0.401 120.873 120.570 -0.163 0.000 2.142 238 I HA -0.366 3.806 4.170 0.003 0.000 0.240 238 I C 2.763 178.590 176.117 -0.484 0.000 1.078 238 I CA 1.413 62.473 61.300 -0.399 0.000 1.343 238 I CB -0.849 37.082 38.000 -0.115 0.000 1.046 238 I HN 0.004 nan 8.210 nan 0.000 0.405 239 Q N 0.870 120.494 119.800 -0.293 0.000 2.061 239 Q HA -0.279 4.063 4.340 0.003 0.000 0.204 239 Q C 2.194 178.006 176.000 -0.313 0.000 0.984 239 Q CA 1.729 57.372 55.803 -0.266 0.000 0.846 239 Q CB -0.384 28.266 28.738 -0.148 0.000 0.902 239 Q HN 0.454 nan 8.270 nan 0.000 0.421 240 K N 0.139 120.358 120.400 -0.301 0.000 2.074 240 K HA -0.154 4.168 4.320 0.003 0.000 0.209 240 K C 2.029 178.413 176.600 -0.359 0.000 1.048 240 K CA 1.521 57.641 56.287 -0.279 0.000 0.926 240 K CB 0.020 32.392 32.500 -0.215 0.000 0.713 240 K HN 0.008 nan 8.250 nan 0.000 0.444 241 V N 1.405 120.977 119.914 -0.570 0.000 2.307 241 V HA -0.237 3.885 4.120 0.003 0.000 0.245 241 V C 2.293 178.104 176.094 -0.473 0.000 1.045 241 V CA 1.827 63.796 62.300 -0.551 0.000 1.024 241 V CB -0.314 30.889 31.823 -1.034 0.000 0.651 241 V HN 0.334 nan 8.190 nan 0.000 0.449 242 I N 0.182 120.330 120.570 -0.703 0.000 2.286 242 I HA -0.225 3.947 4.170 0.003 0.000 0.248 242 I C 2.180 178.153 176.117 -0.241 0.000 1.115 242 I CA 1.446 62.349 61.300 -0.663 0.000 1.392 242 I CB -0.429 37.089 38.000 -0.803 0.000 1.065 242 I HN 0.337 nan 8.210 nan 0.000 0.418 243 D N 0.181 120.438 120.400 -0.238 0.000 2.123 243 D HA -0.213 4.429 4.640 0.003 0.000 0.200 243 D C 2.080 178.273 176.300 -0.177 0.000 0.976 243 D CA 1.046 54.951 54.000 -0.159 0.000 0.831 243 D CB -0.223 40.485 40.800 -0.155 0.000 0.974 243 D HN 0.397 nan 8.370 nan 0.000 0.469 244 Q N -1.139 118.484 119.800 -0.295 0.000 2.230 244 Q HA -0.061 4.281 4.340 0.003 0.000 0.202 244 Q C -0.062 175.545 176.000 -0.655 0.000 0.963 244 Q CA 0.701 56.180 55.803 -0.540 0.000 0.866 244 Q CB 0.228 28.470 28.738 -0.826 0.000 0.931 244 Q HN 0.107 nan 8.270 nan 0.000 0.452 245 F N 0.000 119.942 119.950 -0.014 0.000 2.286 245 F HA 0.000 4.529 4.527 0.004 0.000 0.279 245 F CA 0.000 58.075 58.000 0.124 0.000 1.383 245 F CB 0.000 39.090 39.000 0.150 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574