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 3n1q_1_E DATA FIRST_RESID 40 DATA SEQUENCE LVPLLYKQFV PGVPERTLGA SGPAEGRVAR GSERFRDLVP NYNPDIIFKD DATA SEQUENCE EENSGADRLM TERCKERVNA LAIAVMNMWP GVRLRVTEGW DEDGHHAQDS DATA SEQUENCE LHYEGRALDI TTSDRDRNKY GLLARLAVEA GFDWVYYESR NHVHVSVKAD 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.876 176.870 0.010 0.000 1.165 40 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 40 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 41 V N 2.861 122.787 119.914 0.020 0.000 2.334 41 V HA 0.390 4.509 4.120 -0.000 0.000 0.281 41 V C -1.912 174.209 176.094 0.046 0.000 1.016 41 V CA -1.484 60.833 62.300 0.028 0.000 0.832 41 V CB 1.537 33.371 31.823 0.019 0.000 0.999 41 V HN 0.514 nan 8.190 nan 0.000 0.439 42 P HA 0.074 nan 4.420 nan 0.000 0.267 42 P C -0.431 176.925 177.300 0.094 0.000 1.201 42 P CA 0.039 63.201 63.100 0.103 0.000 0.775 42 P CB 0.980 32.755 31.700 0.124 0.000 0.854 43 L N 2.001 123.305 121.223 0.135 0.000 2.395 43 L HA 0.282 4.621 4.340 -0.000 0.000 0.269 43 L C 1.017 177.953 176.870 0.110 0.000 1.133 43 L CA -0.773 54.138 54.840 0.119 0.000 0.812 43 L CB 0.154 42.304 42.059 0.152 0.000 1.125 43 L HN 0.258 nan 8.230 nan 0.000 0.452 44 L N 1.771 122.996 121.223 0.003 0.000 2.418 44 L HA 0.175 4.515 4.340 -0.000 0.000 0.265 44 L C -0.100 176.627 176.870 -0.238 0.000 1.143 44 L CA -0.496 54.291 54.840 -0.090 0.000 0.809 44 L CB 0.443 42.458 42.059 -0.074 0.000 1.124 44 L HN 0.405 nan 8.230 nan 0.000 0.456 45 Y N 3.898 123.853 120.300 -0.575 0.000 2.811 45 Y HA -0.153 4.397 4.550 -0.000 0.000 0.334 45 Y C 0.842 176.565 175.900 -0.295 0.000 1.247 45 Y CA 0.072 57.706 58.100 -0.777 0.000 1.526 45 Y CB 0.162 38.270 38.460 -0.587 0.000 1.284 45 Y HN 0.528 nan 8.280 nan 0.000 0.586 46 K N 1.839 121.800 120.400 -0.731 0.000 3.547 46 K HA -0.306 4.014 4.320 -0.000 0.000 0.309 46 K C -0.194 176.453 176.600 0.078 0.000 1.324 46 K CA 1.303 57.361 56.287 -0.383 0.000 0.988 46 K CB -1.336 30.858 32.500 -0.511 0.000 1.261 46 K HN 0.933 nan 8.250 nan 0.000 0.444 47 Q N 0.326 120.131 119.800 0.008 0.000 2.256 47 Q HA 0.479 4.819 4.340 -0.000 0.000 0.254 47 Q C -0.528 175.498 176.000 0.043 0.000 0.916 47 Q CA -0.588 55.147 55.803 -0.113 0.000 0.932 47 Q CB 0.548 29.219 28.738 -0.111 0.000 1.207 47 Q HN 0.143 nan 8.270 nan 0.000 0.426 48 F N 0.911 120.878 119.950 0.030 0.000 2.563 48 F HA 0.781 5.308 4.527 -0.000 0.000 0.316 48 F C -1.333 174.368 175.800 -0.165 0.000 1.076 48 F CA -1.212 56.684 58.000 -0.173 0.000 0.921 48 F CB 1.267 40.025 39.000 -0.404 0.000 1.209 48 F HN 0.124 nan 8.300 nan 0.000 0.462 49 V N 2.952 122.826 119.914 -0.066 0.000 2.577 49 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 49 V C -2.246 173.888 176.094 0.067 0.000 1.042 49 V CA -1.899 60.418 62.300 0.028 0.000 0.872 49 V CB 2.153 33.983 31.823 0.012 0.000 0.998 49 V HN 0.678 nan 8.190 nan 0.000 0.423 50 P HA 0.144 nan 4.420 nan 0.000 0.272 50 P C 0.592 178.136 177.300 0.408 0.000 1.230 50 P CA -0.052 63.203 63.100 0.258 0.000 0.788 50 P CB 0.850 32.696 31.700 0.244 0.000 0.949 51 G N 0.575 109.549 108.800 0.291 0.000 3.180 51 G HA2 0.370 4.330 3.960 -0.000 0.000 0.252 51 G HA3 0.370 4.330 3.960 -0.000 0.000 0.252 51 G C 0.119 175.329 174.900 0.517 0.000 0.871 51 G CA -0.133 45.184 45.100 0.361 0.000 1.979 51 G HN 0.490 nan 8.290 nan 0.000 0.624 52 V N -3.401 116.863 119.914 0.584 0.000 3.159 52 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 52 V C -2.854 173.292 176.094 0.086 0.000 1.190 52 V CA -3.173 59.301 62.300 0.290 0.000 1.037 52 V CB 2.034 33.956 31.823 0.165 0.000 1.060 52 V HN -0.015 nan 8.190 nan 0.000 0.437 53 P HA 0.087 nan 4.420 nan 0.000 0.265 53 P C 0.672 177.570 177.300 -0.670 0.000 1.187 53 P CA 0.368 63.234 63.100 -0.389 0.000 0.766 53 P CB 0.438 31.984 31.700 -0.257 0.000 0.820 54 E N 2.537 122.001 120.200 -1.227 0.000 2.396 54 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 54 E C 0.641 176.813 176.600 -0.713 0.000 1.023 54 E CA 0.777 56.208 56.400 -1.615 0.000 0.857 54 E CB 0.138 28.765 29.700 -1.789 0.000 0.775 54 E HN 0.193 nan 8.360 nan 0.000 0.525 55 R N 0.752 120.968 120.500 -0.473 0.000 2.466 55 R HA 0.087 4.427 4.340 -0.000 0.000 0.279 55 R C 0.337 176.526 176.300 -0.184 0.000 0.976 55 R CA 0.295 56.235 56.100 -0.267 0.000 1.081 55 R CB 0.167 30.344 30.300 -0.205 0.000 1.215 55 R HN 0.132 nan 8.270 nan 0.000 0.546 56 T N -3.066 111.373 114.554 -0.192 0.000 2.934 56 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 56 T C 1.591 176.251 174.700 -0.067 0.000 1.005 56 T CA -0.763 61.275 62.100 -0.103 0.000 1.041 56 T CB 1.508 70.332 68.868 -0.073 0.000 1.042 56 T HN -0.057 nan 8.240 nan 0.000 0.505 57 L N 1.064 122.267 121.223 -0.033 0.000 2.275 57 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 57 L C 2.673 179.548 176.870 0.009 0.000 1.119 57 L CA 1.281 56.113 54.840 -0.013 0.000 0.790 57 L CB -0.762 41.293 42.059 -0.006 0.000 0.919 57 L HN 1.011 nan 8.230 nan 0.000 0.443 58 G N -0.907 107.905 108.800 0.020 0.000 2.813 58 G HA2 0.223 4.182 3.960 -0.000 0.000 0.209 58 G HA3 0.223 4.182 3.960 -0.000 0.000 0.209 58 G C 1.038 175.992 174.900 0.090 0.000 1.150 58 G CA 0.684 45.817 45.100 0.054 0.000 0.785 58 G HN 0.426 nan 8.290 nan 0.000 0.535 59 A N 0.115 122.967 122.820 0.052 0.000 3.259 59 A HA 0.645 4.964 4.320 -0.000 0.000 0.203 59 A C 1.654 179.276 177.584 0.063 0.000 2.011 59 A CA 0.773 52.860 52.037 0.084 0.000 1.833 59 A CB -0.128 18.782 19.000 -0.148 0.000 1.287 59 A HN 0.087 nan 8.150 nan 0.000 0.371 60 S N -0.651 115.030 115.700 -0.031 0.000 2.578 60 S HA 0.484 4.954 4.470 -0.000 0.000 0.231 60 S C 0.663 175.240 174.600 -0.038 0.000 0.994 60 S CA 0.576 58.778 58.200 0.004 0.000 0.956 60 S CB -0.017 63.202 63.200 0.032 0.000 0.870 60 S HN 1.895 nan 8.310 nan 0.000 0.494 61 G N 2.937 111.696 108.800 -0.068 0.000 2.693 61 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 61 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 61 G C -3.313 171.537 174.900 -0.083 0.000 1.354 61 G CA -0.760 44.304 45.100 -0.061 0.000 0.873 61 G HN 0.242 nan 8.290 nan 0.000 0.562 62 P HA 0.577 nan 4.420 nan 0.000 0.283 62 P C -0.339 176.941 177.300 -0.034 0.000 1.271 62 P CA 0.322 63.388 63.100 -0.056 0.000 0.841 62 P CB 1.411 33.086 31.700 -0.040 0.000 1.122 63 A N 1.559 124.363 122.820 -0.026 0.000 2.444 63 A HA 0.115 4.435 4.320 -0.000 0.000 0.273 63 A C 0.934 178.527 177.584 0.015 0.000 1.136 63 A CA -0.162 51.878 52.037 0.005 0.000 0.799 63 A CB -0.700 18.312 19.000 0.021 0.000 1.081 63 A HN 0.536 nan 8.150 nan 0.000 0.509 64 E N 1.940 122.155 120.200 0.025 0.000 2.494 64 E HA 0.319 4.668 4.350 -0.000 0.000 0.193 64 E C 0.912 177.535 176.600 0.038 0.000 1.074 64 E CA 0.550 56.965 56.400 0.025 0.000 0.867 64 E CB 0.043 29.757 29.700 0.024 0.000 0.924 64 E HN 1.048 nan 8.360 nan 0.000 0.502 65 G N 1.511 110.342 108.800 0.051 0.000 2.334 65 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.315 65 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.315 65 G C -1.453 173.503 174.900 0.093 0.000 1.284 65 G CA -1.031 44.103 45.100 0.057 0.000 0.985 65 G HN 0.097 nan 8.290 nan 0.000 0.504 66 R N -0.132 120.420 120.500 0.088 0.000 2.388 66 R HA 0.603 4.943 4.340 -0.000 0.000 0.314 66 R C -0.527 175.880 176.300 0.179 0.000 0.959 66 R CA -0.597 55.578 56.100 0.126 0.000 0.851 66 R CB 1.507 31.802 30.300 -0.008 0.000 1.168 66 R HN 0.545 nan 8.270 nan 0.000 0.472 67 V N 4.350 124.451 119.914 0.312 0.000 2.470 67 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 67 V C 0.622 177.023 176.094 0.512 0.000 1.040 67 V CA -0.183 62.341 62.300 0.372 0.000 1.008 67 V CB 0.818 32.879 31.823 0.396 0.000 0.990 67 V HN 0.899 nan 8.190 nan 0.000 0.477 68 A N 4.863 127.876 122.820 0.321 0.000 2.281 68 A HA 0.589 4.909 4.320 -0.000 0.000 0.329 68 A C 1.210 178.852 177.584 0.098 0.000 1.122 68 A CA -0.667 51.538 52.037 0.280 0.000 0.850 68 A CB 0.664 19.732 19.000 0.113 0.000 1.207 68 A HN 0.846 nan 8.150 nan 0.000 0.495 69 R N 0.281 120.737 120.500 -0.073 0.000 2.152 69 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 69 R C 1.548 177.375 176.300 -0.788 0.000 1.117 69 R CA 1.895 57.506 56.100 -0.814 0.000 0.981 69 R CB -0.347 29.698 30.300 -0.425 0.000 0.870 69 R HN 0.807 nan 8.270 nan 0.000 0.451 70 G N -0.042 108.577 108.800 -0.302 0.000 2.683 70 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 70 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 70 G C 0.459 175.313 174.900 -0.077 0.000 1.142 70 G CA 0.317 45.312 45.100 -0.174 0.000 0.793 70 G HN 0.451 nan 8.290 nan 0.000 0.534 71 S N -0.020 115.662 115.700 -0.030 0.000 2.611 71 S HA 0.124 4.594 4.470 -0.000 0.000 0.252 71 S C 0.922 175.569 174.600 0.078 0.000 1.369 71 S CA 0.082 58.308 58.200 0.044 0.000 0.975 71 S CB 0.921 64.173 63.200 0.086 0.000 0.937 71 S HN 0.105 nan 8.310 nan 0.000 0.584 72 E N -0.006 120.234 120.200 0.066 0.000 2.452 72 E HA 0.116 4.466 4.350 -0.000 0.000 0.197 72 E C 1.613 178.247 176.600 0.057 0.000 1.022 72 E CA 0.161 56.596 56.400 0.058 0.000 0.890 72 E CB -0.006 29.714 29.700 0.034 0.000 0.918 72 E HN 0.609 nan 8.360 nan 0.000 0.496 73 R N -0.614 119.929 120.500 0.072 0.000 2.310 73 R HA 0.101 4.441 4.340 -0.000 0.000 0.202 73 R C 1.545 177.869 176.300 0.040 0.000 0.933 73 R CA -0.018 56.111 56.100 0.049 0.000 1.054 73 R CB 0.015 30.352 30.300 0.061 0.000 0.985 73 R HN 0.031 nan 8.270 nan 0.000 0.489 74 F N 1.064 120.957 119.950 -0.096 0.000 2.317 74 F HA 0.071 4.598 4.527 -0.000 0.000 0.293 74 F C 1.778 177.470 175.800 -0.180 0.000 1.085 74 F CA 0.862 58.746 58.000 -0.194 0.000 1.390 74 F CB 0.289 39.173 39.000 -0.192 0.000 1.077 74 F HN -0.244 nan 8.300 nan 0.000 0.517 75 R N 0.147 120.629 120.500 -0.030 0.000 2.280 75 R HA -0.078 4.261 4.340 -0.000 0.000 0.207 75 R C 0.868 177.076 176.300 -0.153 0.000 1.043 75 R CA 0.984 57.028 56.100 -0.094 0.000 1.006 75 R CB -0.321 29.984 30.300 0.008 0.000 0.885 75 R HN 0.280 nan 8.270 nan 0.000 0.467 76 D N 0.306 120.614 120.400 -0.153 0.000 2.333 76 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 76 D C 0.375 176.556 176.300 -0.197 0.000 0.984 76 D CA 0.492 54.412 54.000 -0.134 0.000 0.873 76 D CB 0.281 41.031 40.800 -0.082 0.000 0.935 76 D HN 0.112 nan 8.370 nan 0.000 0.521 77 L N 1.373 122.393 121.223 -0.338 0.000 2.331 77 L HA 0.212 4.551 4.340 -0.000 0.000 0.278 77 L C -0.160 176.486 176.870 -0.375 0.000 1.106 77 L CA -0.367 54.232 54.840 -0.402 0.000 0.824 77 L CB 1.393 43.053 42.059 -0.666 0.000 1.142 77 L HN -0.300 nan 8.230 nan 0.000 0.443 78 V N 4.278 124.041 119.914 -0.253 0.000 2.513 78 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 78 V C -2.295 173.672 176.094 -0.211 0.000 1.035 78 V CA -2.115 60.066 62.300 -0.198 0.000 0.889 78 V CB 1.748 33.500 31.823 -0.118 0.000 0.988 78 V HN 0.603 nan 8.190 nan 0.000 0.440 79 P HA 0.187 nan 4.420 nan 0.000 0.276 79 P C -0.668 176.375 177.300 -0.428 0.000 1.243 79 P CA -0.034 62.835 63.100 -0.386 0.000 0.768 79 P CB 0.244 31.706 31.700 -0.397 0.000 0.856 80 N N 2.437 120.841 118.700 -0.493 0.000 2.414 80 N HA 0.161 4.901 4.740 -0.000 0.000 0.256 80 N C -0.393 174.775 175.510 -0.570 0.000 1.029 80 N CA -0.344 52.502 53.050 -0.339 0.000 0.948 80 N CB 0.303 38.742 38.487 -0.080 0.000 1.102 80 N HN 0.358 nan 8.380 nan 0.000 0.496 81 Y N 1.452 121.688 120.300 -0.107 0.000 2.584 81 Y HA 0.195 4.745 4.550 0.001 0.000 0.254 81 Y C 0.519 176.444 175.900 0.042 0.000 1.177 81 Y CA -0.649 57.403 58.100 -0.081 0.000 1.216 81 Y CB -0.208 38.216 38.460 -0.060 0.000 1.172 81 Y HN 0.566 nan 8.280 nan 0.000 0.529 82 N N 2.784 121.612 118.700 0.213 0.000 2.332 82 N HA -0.072 4.668 4.740 -0.000 0.000 0.274 82 N C -1.955 173.695 175.510 0.233 0.000 1.351 82 N CA -0.666 52.511 53.050 0.211 0.000 0.875 82 N CB 1.036 39.644 38.487 0.202 0.000 1.140 82 N HN 0.096 nan 8.380 nan 0.000 0.489 83 P HA -0.017 nan 4.420 nan 0.000 0.226 83 P C 0.096 177.469 177.300 0.122 0.000 1.153 83 P CA 0.844 64.031 63.100 0.144 0.000 0.777 83 P CB 0.327 32.088 31.700 0.102 0.000 0.794 84 D N -0.746 119.720 120.400 0.110 0.000 2.336 84 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 84 D C 0.625 176.965 176.300 0.066 0.000 1.061 84 D CA 0.573 54.622 54.000 0.081 0.000 0.875 84 D CB 0.159 41.002 40.800 0.072 0.000 0.904 84 D HN 0.272 nan 8.370 nan 0.000 0.525 85 I N 0.918 121.540 120.570 0.085 0.000 2.498 85 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 85 I C -0.198 175.903 176.117 -0.027 0.000 1.032 85 I CA -0.825 60.458 61.300 -0.028 0.000 1.073 85 I CB 2.703 40.633 38.000 -0.116 0.000 1.251 85 I HN -0.368 nan 8.210 nan 0.000 0.426 86 I N 5.637 126.128 120.570 -0.131 0.000 2.304 86 I HA 0.260 4.429 4.170 -0.000 0.000 0.291 86 I C -0.859 175.146 176.117 -0.186 0.000 1.018 86 I CA -0.218 61.052 61.300 -0.049 0.000 1.260 86 I CB 0.452 38.437 38.000 -0.025 0.000 1.390 86 I HN 0.339 nan 8.210 nan 0.000 0.475 87 F N 6.372 126.337 119.950 0.025 0.000 2.371 87 F HA 0.277 4.803 4.527 -0.000 0.000 0.363 87 F C 1.455 177.269 175.800 0.022 0.000 1.122 87 F CA -0.476 57.536 58.000 0.020 0.000 1.129 87 F CB 1.196 40.205 39.000 0.015 0.000 1.173 87 F HN 0.474 nan 8.300 nan 0.000 0.489 88 K N 1.707 122.182 120.400 0.125 0.000 2.015 88 K HA -0.294 4.025 4.320 -0.000 0.000 0.216 88 K C 0.535 177.201 176.600 0.110 0.000 1.052 88 K CA 2.172 58.509 56.287 0.084 0.000 0.937 88 K CB -0.158 32.365 32.500 0.039 0.000 0.719 88 K HN 0.739 nan 8.250 nan 0.000 0.446 89 D N 0.280 120.762 120.400 0.137 0.000 2.686 89 D HA -0.149 4.491 4.640 -0.000 0.000 0.235 89 D C 0.647 176.998 176.300 0.085 0.000 1.160 89 D CA 1.024 55.097 54.000 0.122 0.000 0.645 89 D CB -0.786 40.090 40.800 0.127 0.000 1.039 89 D HN 0.641 nan 8.370 nan 0.000 0.423 90 E N -0.011 120.229 120.200 0.066 0.000 2.409 90 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 90 E C 1.179 177.807 176.600 0.046 0.000 1.024 90 E CA 0.995 57.421 56.400 0.043 0.000 0.861 90 E CB -0.095 29.617 29.700 0.020 0.000 0.788 90 E HN 0.495 nan 8.360 nan 0.000 0.521 91 E N 1.152 121.391 120.200 0.064 0.000 2.347 91 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 91 E C 0.078 176.719 176.600 0.069 0.000 1.008 91 E CA 0.357 56.798 56.400 0.068 0.000 0.852 91 E CB -0.181 29.574 29.700 0.091 0.000 0.783 91 E HN 0.198 nan 8.360 nan 0.000 0.505 92 N N -0.265 118.478 118.700 0.071 0.000 2.727 92 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 92 N C -0.135 175.421 175.510 0.077 0.000 1.048 92 N CA 1.217 54.308 53.050 0.068 0.000 0.714 92 N CB -1.680 36.839 38.487 0.054 0.000 0.959 92 N HN 0.339 nan 8.380 nan 0.000 0.544 93 S N -3.790 111.966 115.700 0.094 0.000 2.744 93 S HA 0.409 4.878 4.470 -0.000 0.000 0.265 93 S C 1.188 175.859 174.600 0.117 0.000 1.065 93 S CA 0.738 59.005 58.200 0.112 0.000 1.191 93 S CB 0.900 64.184 63.200 0.139 0.000 1.150 93 S HN 1.008 nan 8.310 nan 0.000 0.646 94 G N 1.569 110.425 108.800 0.093 0.000 2.179 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 94 G C 0.998 175.938 174.900 0.065 0.000 1.010 94 G CA 0.223 45.345 45.100 0.036 0.000 0.736 94 G HN 1.359 nan 8.290 nan 0.000 0.513 95 A N -0.273 122.662 122.820 0.193 0.000 2.067 95 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 95 A C 2.004 179.781 177.584 0.321 0.000 1.158 95 A CA 2.097 54.357 52.037 0.372 0.000 0.661 95 A CB -0.201 19.096 19.000 0.495 0.000 0.801 95 A HN 0.403 nan 8.150 nan 0.000 0.452 96 D N -0.138 120.388 120.400 0.210 0.000 2.183 96 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 96 D C 2.101 178.516 176.300 0.192 0.000 0.969 96 D CA 0.911 55.063 54.000 0.253 0.000 0.842 96 D CB -0.310 40.685 40.800 0.325 0.000 0.957 96 D HN 0.493 nan 8.370 nan 0.000 0.484 97 R N 0.081 120.500 120.500 -0.135 0.000 2.115 97 R HA 0.069 4.409 4.340 -0.000 0.000 0.230 97 R C 0.758 176.924 176.300 -0.224 0.000 1.111 97 R CA 0.206 56.011 56.100 -0.493 0.000 0.976 97 R CB -0.215 29.573 30.300 -0.852 0.000 0.870 97 R HN 0.168 nan 8.270 nan 0.000 0.445 98 L N 2.884 124.033 121.223 -0.124 0.000 2.499 98 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 98 L C 0.395 177.247 176.870 -0.030 0.000 1.195 98 L CA 0.526 55.276 54.840 -0.150 0.000 0.882 98 L CB 0.227 42.138 42.059 -0.248 0.000 1.133 98 L HN 0.252 nan 8.230 nan 0.000 0.483 99 M N 1.039 120.589 119.600 -0.084 0.000 3.084 99 M HA 0.448 4.928 4.480 -0.000 0.000 0.273 99 M C -0.591 175.675 176.300 -0.057 0.000 1.242 99 M CA -0.970 54.322 55.300 -0.012 0.000 0.819 99 M CB 1.982 34.611 32.600 0.048 0.000 1.625 99 M HN 0.366 nan 8.290 nan 0.000 0.493 100 T N -2.197 112.344 114.554 -0.022 0.000 2.899 100 T HA 0.313 4.662 4.350 -0.000 0.000 0.284 100 T C 0.671 175.349 174.700 -0.036 0.000 1.004 100 T CA 0.037 62.115 62.100 -0.036 0.000 1.043 100 T CB 1.658 70.517 68.868 -0.015 0.000 1.013 100 T HN 0.852 nan 8.240 nan 0.000 0.518 101 E N 0.618 120.792 120.200 -0.043 0.000 2.118 101 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 101 E C 2.272 178.847 176.600 -0.042 0.000 0.992 101 E CA 1.411 57.786 56.400 -0.041 0.000 0.804 101 E CB -0.179 29.497 29.700 -0.039 0.000 0.741 101 E HN 0.742 nan 8.360 nan 0.000 0.458 102 R N -0.585 119.890 120.500 -0.041 0.000 2.073 102 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 102 R C 2.526 178.775 176.300 -0.083 0.000 1.134 102 R CA 1.583 57.649 56.100 -0.057 0.000 0.952 102 R CB -0.958 29.317 30.300 -0.043 0.000 0.850 102 R HN 0.396 nan 8.270 nan 0.000 0.433 103 C N 1.254 120.526 119.300 -0.046 0.000 2.393 103 C HA -0.140 4.319 4.460 -0.000 0.000 0.276 103 C C 2.373 177.336 174.990 -0.045 0.000 1.215 103 C CA 1.417 60.421 59.018 -0.024 0.000 1.743 103 C CB -0.756 27.018 27.740 0.055 0.000 2.044 103 C HN 0.528 nan 8.230 nan 0.000 0.464 104 K N 0.317 120.708 120.400 -0.015 0.000 2.015 104 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 104 K C 1.835 178.414 176.600 -0.034 0.000 1.052 104 K CA 2.336 58.624 56.287 0.002 0.000 0.937 104 K CB -0.551 31.948 32.500 -0.003 0.000 0.719 104 K HN 0.672 nan 8.250 nan 0.000 0.446 105 E N 0.449 120.608 120.200 -0.067 0.000 2.086 105 E HA -0.261 4.089 4.350 -0.000 0.000 0.205 105 E C 2.176 178.698 176.600 -0.130 0.000 1.027 105 E CA 1.656 58.006 56.400 -0.083 0.000 0.830 105 E CB -0.191 29.453 29.700 -0.093 0.000 0.751 105 E HN 0.290 nan 8.360 nan 0.000 0.456 106 R N 0.270 120.612 120.500 -0.264 0.000 2.115 106 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 106 R C 2.477 178.634 176.300 -0.240 0.000 1.100 106 R CA 0.758 56.585 56.100 -0.455 0.000 0.980 106 R CB -0.144 29.476 30.300 -1.134 0.000 0.875 106 R HN 0.030 nan 8.270 nan 0.000 0.445 107 V N 2.015 121.896 119.914 -0.056 0.000 2.261 107 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 107 V C 1.595 177.751 176.094 0.103 0.000 1.047 107 V CA 1.982 64.386 62.300 0.173 0.000 1.015 107 V CB -0.587 31.345 31.823 0.181 0.000 0.642 107 V HN 0.332 nan 8.190 nan 0.000 0.446 108 N N 0.890 119.625 118.700 0.058 0.000 2.104 108 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 108 N C 1.854 177.387 175.510 0.039 0.000 1.024 108 N CA 1.746 54.828 53.050 0.053 0.000 0.853 108 N CB -0.750 37.760 38.487 0.038 0.000 1.008 108 N HN 0.511 nan 8.380 nan 0.000 0.424 109 A N 1.179 124.005 122.820 0.011 0.000 1.865 109 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 109 A C 2.227 179.837 177.584 0.043 0.000 1.191 109 A CA 1.228 53.269 52.037 0.007 0.000 0.623 109 A CB -0.909 18.071 19.000 -0.034 0.000 0.826 109 A HN 0.239 nan 8.150 nan 0.000 0.444 110 L N -0.130 121.145 121.223 0.087 0.000 2.046 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 110 L C 2.692 179.622 176.870 0.100 0.000 1.077 110 L CA 2.263 57.181 54.840 0.131 0.000 0.747 110 L CB -0.936 41.269 42.059 0.244 0.000 0.896 110 L HN 0.374 nan 8.230 nan 0.000 0.432 111 A N -0.298 122.575 122.820 0.088 0.000 1.948 111 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 111 A C 2.261 179.884 177.584 0.066 0.000 1.177 111 A CA 2.363 54.442 52.037 0.071 0.000 0.636 111 A CB -0.916 18.122 19.000 0.063 0.000 0.815 111 A HN 0.574 nan 8.150 nan 0.000 0.449 112 I N -0.728 119.874 120.570 0.054 0.000 2.233 112 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 112 I C 2.971 179.106 176.117 0.031 0.000 1.093 112 I CA 0.921 62.244 61.300 0.039 0.000 1.380 112 I CB -0.476 37.539 38.000 0.026 0.000 1.067 112 I HN 0.330 nan 8.210 nan 0.000 0.413 113 A N 0.709 123.547 122.820 0.029 0.000 1.940 113 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 113 A C 2.445 180.026 177.584 -0.004 0.000 1.176 113 A CA 1.744 53.783 52.037 0.002 0.000 0.631 113 A CB -0.939 18.068 19.000 0.011 0.000 0.814 113 A HN 0.242 nan 8.150 nan 0.000 0.446 114 V N 0.117 120.075 119.914 0.073 0.000 2.237 114 V HA -0.348 3.772 4.120 -0.000 0.000 0.245 114 V C 2.661 178.857 176.094 0.170 0.000 1.046 114 V CA 2.343 64.751 62.300 0.180 0.000 1.007 114 V CB -0.812 31.157 31.823 0.244 0.000 0.638 114 V HN 0.597 nan 8.190 nan 0.000 0.445 115 M N -0.007 119.667 119.600 0.124 0.000 2.144 115 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 115 M C 2.107 178.441 176.300 0.057 0.000 1.067 115 M CA 2.370 57.734 55.300 0.106 0.000 1.095 115 M CB -0.909 31.735 32.600 0.074 0.000 1.365 115 M HN 0.495 nan 8.290 nan 0.000 0.406 116 N N 0.145 118.849 118.700 0.006 0.000 2.142 116 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 116 N C 1.755 177.194 175.510 -0.118 0.000 1.023 116 N CA 1.061 54.086 53.050 -0.042 0.000 0.852 116 N CB 0.059 38.517 38.487 -0.049 0.000 0.998 116 N HN 0.123 nan 8.380 nan 0.000 0.424 117 M N -0.190 119.272 119.600 -0.231 0.000 2.086 117 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 117 M C -0.619 175.326 176.300 -0.591 0.000 1.067 117 M CA 1.184 56.147 55.300 -0.561 0.000 1.116 117 M CB 0.123 32.114 32.600 -1.015 0.000 1.348 117 M HN 0.116 nan 8.290 nan 0.000 0.407 118 W N 1.283 122.590 121.300 0.012 0.000 2.424 118 W HA 0.411 5.071 4.660 -0.001 0.000 0.318 118 W C -2.557 173.968 176.519 0.010 0.000 1.016 118 W CA -2.465 54.886 57.345 0.010 0.000 1.268 118 W CB 0.082 29.548 29.460 0.011 0.000 1.297 118 W HN 0.015 nan 8.180 nan 0.000 0.428 119 P HA 0.144 nan 4.420 nan 0.000 0.271 119 P C 0.879 178.248 177.300 0.116 0.000 1.216 119 P CA 0.871 64.040 63.100 0.115 0.000 0.776 119 P CB 0.778 32.523 31.700 0.076 0.000 0.881 120 G N 1.019 109.872 108.800 0.087 0.000 2.160 120 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.251 120 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.251 120 G C -0.210 174.732 174.900 0.071 0.000 1.008 120 G CA -0.037 45.104 45.100 0.068 0.000 0.724 120 G HN 0.529 nan 8.290 nan 0.000 0.514 121 V N 1.396 121.372 119.914 0.104 0.000 2.532 121 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 121 V C 0.357 176.519 176.094 0.114 0.000 1.036 121 V CA -1.043 61.313 62.300 0.093 0.000 0.876 121 V CB 1.432 33.316 31.823 0.101 0.000 1.012 121 V HN 0.555 nan 8.190 nan 0.000 0.432 122 R N 3.495 124.036 120.500 0.068 0.000 2.758 122 R HA 0.769 5.108 4.340 -0.000 0.000 0.265 122 R C -0.650 175.669 176.300 0.032 0.000 1.016 122 R CA -1.016 55.121 56.100 0.062 0.000 1.040 122 R CB 1.649 31.975 30.300 0.043 0.000 1.152 122 R HN 0.493 nan 8.270 nan 0.000 0.503 123 L N 1.121 122.355 121.223 0.020 0.000 2.456 123 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 123 L C -0.076 176.726 176.870 -0.112 0.000 1.189 123 L CA 0.460 55.282 54.840 -0.029 0.000 0.846 123 L CB 0.382 42.427 42.059 -0.023 0.000 1.111 123 L HN 0.618 nan 8.230 nan 0.000 0.475 124 R N 4.002 124.421 120.500 -0.135 0.000 2.480 124 R HA 0.642 4.982 4.340 -0.000 0.000 0.306 124 R C -1.820 174.343 176.300 -0.228 0.000 0.958 124 R CA -0.748 55.245 56.100 -0.180 0.000 0.861 124 R CB 1.499 31.736 30.300 -0.105 0.000 1.171 124 R HN 0.581 nan 8.270 nan 0.000 0.445 125 V N 4.111 123.827 119.914 -0.330 0.000 2.394 125 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 125 V C 1.110 177.134 176.094 -0.117 0.000 1.031 125 V CA -0.269 61.873 62.300 -0.263 0.000 0.881 125 V CB 1.476 33.053 31.823 -0.410 0.000 0.982 125 V HN 1.029 nan 8.190 nan 0.000 0.451 126 T N -0.045 114.459 114.554 -0.083 0.000 3.023 126 T HA 0.304 4.654 4.350 -0.000 0.000 0.253 126 T C 0.300 174.994 174.700 -0.010 0.000 1.038 126 T CA 0.005 62.073 62.100 -0.054 0.000 0.962 126 T CB 0.330 69.132 68.868 -0.109 0.000 1.018 126 T HN 0.499 nan 8.240 nan 0.000 0.521 127 E N 0.061 120.279 120.200 0.030 0.000 2.531 127 E HA 0.419 4.769 4.350 -0.000 0.000 0.323 127 E C -0.112 176.606 176.600 0.197 0.000 0.908 127 E CA -0.286 56.170 56.400 0.094 0.000 0.792 127 E CB 1.456 31.165 29.700 0.015 0.000 1.360 127 E HN 0.325 nan 8.360 nan 0.000 0.394 128 G N 1.735 110.671 108.800 0.226 0.000 3.387 128 G HA2 0.136 4.096 3.960 -0.000 0.000 0.195 128 G HA3 0.136 4.096 3.960 -0.000 0.000 0.195 128 G C -0.568 174.498 174.900 0.277 0.000 1.853 128 G CA -0.383 44.870 45.100 0.256 0.000 0.879 128 G HN 0.407 nan 8.290 nan 0.000 0.651 129 W N 2.091 123.452 121.300 0.102 0.000 2.368 129 W HA 0.488 5.148 4.660 -0.000 0.000 0.316 129 W C -0.645 175.951 176.519 0.129 0.000 1.375 129 W CA -0.438 56.966 57.345 0.098 0.000 1.261 129 W CB 0.619 30.130 29.460 0.084 0.000 1.298 129 W HN 0.304 nan 8.180 nan 0.000 0.539 130 D N 3.658 123.672 120.400 -0.643 0.000 2.198 130 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 130 D C 0.324 176.064 176.300 -0.933 0.000 1.010 130 D CA -0.328 53.319 54.000 -0.587 0.000 0.880 130 D CB 1.509 42.129 40.800 -0.300 0.000 1.209 130 D HN 0.637 nan 8.370 nan 0.000 0.451 131 E N 1.409 121.232 120.200 -0.629 0.000 2.676 131 E HA 0.125 4.475 4.350 -0.000 0.000 0.225 131 E C -0.086 176.443 176.600 -0.118 0.000 0.944 131 E CA -0.341 55.809 56.400 -0.415 0.000 1.156 131 E CB 0.334 29.792 29.700 -0.404 0.000 1.117 131 E HN 0.260 nan 8.360 nan 0.000 0.523 132 D N 1.731 122.093 120.400 -0.062 0.000 2.194 132 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 132 D C 1.359 177.691 176.300 0.053 0.000 0.964 132 D CA 1.619 55.637 54.000 0.031 0.000 0.846 132 D CB 0.291 41.169 40.800 0.131 0.000 0.962 132 D HN 0.441 nan 8.370 nan 0.000 0.490 133 G N 1.498 110.349 108.800 0.085 0.000 2.149 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 133 G C 0.521 175.493 174.900 0.121 0.000 1.018 133 G CA 0.741 45.934 45.100 0.155 0.000 0.728 133 G HN 0.584 nan 8.290 nan 0.000 0.508 134 H N -1.807 117.277 119.070 0.023 0.000 2.539 134 H HA 0.359 4.915 4.556 -0.000 0.000 0.269 134 H C 1.038 176.267 175.328 -0.166 0.000 0.980 134 H CA 0.319 56.304 56.048 -0.104 0.000 1.152 134 H CB 0.101 29.742 29.762 -0.202 0.000 1.407 134 H HN 0.557 nan 8.280 nan 0.000 0.564 135 H N 0.634 119.571 119.070 -0.220 0.000 2.544 135 H HA 0.515 5.071 4.556 -0.000 0.000 0.365 135 H C 0.655 176.025 175.328 0.069 0.000 1.268 135 H CA -0.135 55.802 56.048 -0.184 0.000 1.400 135 H CB 1.009 30.428 29.762 -0.570 0.000 1.538 135 H HN 0.468 nan 8.280 nan 0.000 0.597 136 A N 1.162 124.097 122.820 0.192 0.000 2.364 136 A HA -0.005 4.315 4.320 -0.000 0.000 0.258 136 A C 0.222 177.949 177.584 0.239 0.000 1.131 136 A CA -0.237 51.898 52.037 0.163 0.000 0.800 136 A CB -0.074 18.987 19.000 0.101 0.000 1.086 136 A HN 0.744 nan 8.150 nan 0.000 0.508 137 Q N -0.062 119.824 119.800 0.144 0.000 2.313 137 Q HA 0.278 4.618 4.340 -0.000 0.000 0.266 137 Q C -0.569 175.510 176.000 0.131 0.000 0.989 137 Q CA 0.378 56.252 55.803 0.119 0.000 0.890 137 Q CB 0.409 29.177 28.738 0.049 0.000 1.200 137 Q HN 0.651 nan 8.270 nan 0.000 0.396 138 D N -0.145 120.351 120.400 0.160 0.000 2.978 138 D HA -0.182 4.458 4.640 -0.000 0.000 0.205 138 D C -0.087 176.331 176.300 0.197 0.000 1.093 138 D CA 1.327 55.416 54.000 0.149 0.000 1.006 138 D CB -1.340 39.494 40.800 0.057 0.000 1.116 138 D HN 0.522 nan 8.370 nan 0.000 0.419 139 S N -0.333 115.516 115.700 0.248 0.000 2.571 139 S HA -0.031 4.438 4.470 -0.000 0.000 0.298 139 S C 1.825 176.446 174.600 0.034 0.000 1.280 139 S CA -0.129 58.117 58.200 0.076 0.000 1.052 139 S CB 0.333 63.492 63.200 -0.068 0.000 0.799 139 S HN 0.301 nan 8.310 nan 0.000 0.501 140 L N 4.542 125.762 121.223 -0.006 0.000 2.353 140 L HA -0.078 4.262 4.340 -0.000 0.000 0.220 140 L C 2.150 178.952 176.870 -0.113 0.000 1.133 140 L CA 0.817 55.642 54.840 -0.026 0.000 0.798 140 L CB -0.655 41.389 42.059 -0.025 0.000 0.922 140 L HN 0.788 nan 8.230 nan 0.000 0.445 141 H N -0.802 118.105 119.070 -0.272 0.000 2.489 141 H HA -0.139 4.417 4.556 -0.000 0.000 0.293 141 H C 1.299 176.399 175.328 -0.381 0.000 1.066 141 H CA 1.297 57.074 56.048 -0.451 0.000 1.305 141 H CB 0.098 29.232 29.762 -1.046 0.000 1.386 141 H HN 0.362 nan 8.280 nan 0.000 0.551 142 Y N 0.544 120.839 120.300 -0.008 0.000 2.477 142 Y HA 0.060 4.610 4.550 -0.000 0.000 0.303 142 Y C 0.979 176.999 175.900 0.200 0.000 1.202 142 Y CA 0.246 58.340 58.100 -0.009 0.000 1.282 142 Y CB 0.282 38.741 38.460 -0.003 0.000 1.071 142 Y HN 0.267 nan 8.280 nan 0.000 0.510 143 E N -1.684 118.711 120.200 0.324 0.000 2.743 143 E HA 0.237 4.587 4.350 -0.000 0.000 0.222 143 E C 1.286 178.046 176.600 0.267 0.000 0.959 143 E CA 0.286 56.869 56.400 0.304 0.000 1.198 143 E CB 0.852 30.653 29.700 0.168 0.000 1.100 143 E HN 0.280 nan 8.360 nan 0.000 0.518 144 G N 2.561 111.573 108.800 0.352 0.000 2.203 144 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 144 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 144 G C 0.768 175.718 174.900 0.083 0.000 1.012 144 G CA 0.489 45.727 45.100 0.231 0.000 0.749 144 G HN 0.224 nan 8.290 nan 0.000 0.512 145 R N -0.378 120.140 120.500 0.031 0.000 2.507 145 R HA 0.547 4.887 4.340 -0.000 0.000 0.298 145 R C 0.671 176.917 176.300 -0.090 0.000 0.999 145 R CA 0.727 56.826 56.100 -0.001 0.000 1.082 145 R CB 0.654 30.964 30.300 0.016 0.000 1.246 145 R HN 0.680 nan 8.270 nan 0.000 0.553 146 A N 1.011 123.679 122.820 -0.253 0.000 2.520 146 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 146 A C -1.285 175.931 177.584 -0.613 0.000 1.051 146 A CA -0.613 51.066 52.037 -0.597 0.000 0.690 146 A CB 1.423 19.861 19.000 -0.936 0.000 1.281 146 A HN 0.124 nan 8.150 nan 0.000 0.402 147 L N 1.660 122.622 121.223 -0.434 0.000 2.410 147 L HA 0.448 4.788 4.340 -0.000 0.000 0.270 147 L C -1.359 175.502 176.870 -0.015 0.000 0.983 147 L CA -0.977 53.809 54.840 -0.090 0.000 0.822 147 L CB 2.356 44.363 42.059 -0.087 0.000 1.285 147 L HN 0.578 nan 8.230 nan 0.000 0.409 148 D N 4.181 124.673 120.400 0.154 0.000 2.347 148 D HA 0.478 5.117 4.640 -0.000 0.000 0.235 148 D C -0.252 175.986 176.300 -0.104 0.000 1.149 148 D CA 0.099 54.103 54.000 0.007 0.000 0.850 148 D CB 1.284 41.943 40.800 -0.234 0.000 1.061 148 D HN 0.384 nan 8.370 nan 0.000 0.487 149 I N -0.792 119.699 120.570 -0.132 0.000 2.693 149 I HA 0.777 4.946 4.170 -0.000 0.000 0.303 149 I C 0.061 176.000 176.117 -0.297 0.000 1.025 149 I CA -0.665 60.514 61.300 -0.202 0.000 1.086 149 I CB 2.385 40.255 38.000 -0.217 0.000 1.268 149 I HN 0.263 nan 8.210 nan 0.000 0.440 150 T N 0.142 114.529 114.554 -0.278 0.000 2.618 150 T HA 0.596 4.946 4.350 -0.000 0.000 0.293 150 T C -0.021 174.606 174.700 -0.122 0.000 1.093 150 T CA -0.231 61.656 62.100 -0.354 0.000 1.061 150 T CB 1.245 69.947 68.868 -0.278 0.000 1.498 150 T HN 0.868 nan 8.240 nan 0.000 0.494 151 T N -0.891 113.680 114.554 0.029 0.000 2.927 151 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 151 T C 1.534 176.220 174.700 -0.024 0.000 0.998 151 T CA -0.056 62.031 62.100 -0.022 0.000 1.019 151 T CB 1.173 69.969 68.868 -0.120 0.000 1.061 151 T HN 0.957 nan 8.240 nan 0.000 0.518 152 S N 0.008 115.687 115.700 -0.036 0.000 2.447 152 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 152 S C 1.080 175.663 174.600 -0.027 0.000 1.006 152 S CA 0.854 59.040 58.200 -0.024 0.000 0.957 152 S CB -0.646 62.548 63.200 -0.010 0.000 0.773 152 S HN 0.902 nan 8.310 nan 0.000 0.507 153 D N 0.001 120.370 120.400 -0.052 0.000 2.368 153 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 153 D C 0.272 176.533 176.300 -0.065 0.000 1.112 153 D CA -0.450 53.512 54.000 -0.062 0.000 0.834 153 D CB -0.528 40.217 40.800 -0.091 0.000 0.953 153 D HN 0.058 nan 8.370 nan 0.000 0.505 154 R N 0.363 120.850 120.500 -0.023 0.000 3.387 154 R HA -0.198 4.142 4.340 -0.000 0.000 0.254 154 R C -0.662 175.580 176.300 -0.097 0.000 1.006 154 R CA 0.763 56.878 56.100 0.024 0.000 0.677 154 R CB -2.329 27.984 30.300 0.022 0.000 1.063 154 R HN 0.287 nan 8.270 nan 0.000 0.453 155 D N -0.050 120.218 120.400 -0.219 0.000 2.339 155 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 155 D C 0.897 176.723 176.300 -0.790 0.000 1.183 155 D CA -0.443 53.330 54.000 -0.378 0.000 0.859 155 D CB 0.699 41.288 40.800 -0.352 0.000 1.067 155 D HN -0.019 nan 8.370 nan 0.000 0.484 156 R N 3.368 123.419 120.500 -0.747 0.000 2.096 156 R HA -0.082 4.257 4.340 -0.000 0.000 0.235 156 R C 1.138 177.015 176.300 -0.705 0.000 1.127 156 R CA 0.702 56.190 56.100 -1.020 0.000 0.968 156 R CB -0.513 29.540 30.300 -0.411 0.000 0.861 156 R HN 0.528 nan 8.270 nan 0.000 0.440 157 N N 1.199 119.657 118.700 -0.404 0.000 2.364 157 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 157 N C 1.310 176.724 175.510 -0.161 0.000 1.022 157 N CA 0.924 53.851 53.050 -0.205 0.000 0.883 157 N CB -0.057 38.346 38.487 -0.140 0.000 0.965 157 N HN 0.329 nan 8.380 nan 0.000 0.438 158 K N -0.174 120.031 120.400 -0.325 0.000 2.418 158 K HA 0.019 4.338 4.320 -0.000 0.000 0.195 158 K C 1.071 177.660 176.600 -0.019 0.000 1.035 158 K CA 0.211 56.333 56.287 -0.276 0.000 1.003 158 K CB 0.052 32.097 32.500 -0.758 0.000 0.793 158 K HN 0.152 nan 8.250 nan 0.000 0.494 159 Y N 0.709 120.958 120.300 -0.085 0.000 2.242 159 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 159 Y C 2.531 178.425 175.900 -0.010 0.000 1.137 159 Y CA 0.707 58.725 58.100 -0.138 0.000 1.181 159 Y CB -1.372 36.914 38.460 -0.290 0.000 0.989 159 Y HN 0.097 nan 8.280 nan 0.000 0.527 160 G N 0.378 109.412 108.800 0.390 0.000 2.491 160 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 160 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 160 G C 1.829 176.888 174.900 0.265 0.000 1.180 160 G CA 1.283 46.625 45.100 0.404 0.000 0.774 160 G HN 0.380 nan 8.290 nan 0.000 0.562 161 L N -0.354 121.039 121.223 0.283 0.000 2.046 161 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 161 L C 2.725 179.780 176.870 0.309 0.000 1.077 161 L CA 0.507 55.529 54.840 0.303 0.000 0.747 161 L CB -0.494 41.840 42.059 0.459 0.000 0.896 161 L HN 0.228 nan 8.230 nan 0.000 0.432 162 L N 0.440 121.888 121.223 0.376 0.000 2.013 162 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 162 L C 2.662 179.595 176.870 0.104 0.000 1.073 162 L CA 2.120 57.124 54.840 0.273 0.000 0.753 162 L CB -0.816 41.339 42.059 0.160 0.000 0.890 162 L HN 0.179 nan 8.230 nan 0.000 0.432 163 A N -0.421 122.426 122.820 0.044 0.000 1.865 163 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 163 A C 2.443 180.050 177.584 0.039 0.000 1.191 163 A CA 2.093 54.125 52.037 -0.008 0.000 0.623 163 A CB -0.723 18.284 19.000 0.012 0.000 0.826 163 A HN 0.494 nan 8.150 nan 0.000 0.444 164 R N 0.177 120.724 120.500 0.078 0.000 2.083 164 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 164 R C 1.880 178.219 176.300 0.064 0.000 1.137 164 R CA 1.931 58.072 56.100 0.067 0.000 0.951 164 R CB -1.060 29.282 30.300 0.069 0.000 0.851 164 R HN 0.523 nan 8.270 nan 0.000 0.434 165 L N -0.156 121.112 121.223 0.075 0.000 2.191 165 L HA -0.084 4.255 4.340 -0.000 0.000 0.212 165 L C 2.376 179.307 176.870 0.103 0.000 1.103 165 L CA 1.209 56.090 54.840 0.068 0.000 0.769 165 L CB -0.562 41.540 42.059 0.072 0.000 0.908 165 L HN 0.345 nan 8.230 nan 0.000 0.438 166 A N -0.593 122.288 122.820 0.103 0.000 1.968 166 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 166 A C 2.285 180.012 177.584 0.238 0.000 1.169 166 A CA 1.093 53.226 52.037 0.160 0.000 0.638 166 A CB -0.439 18.531 19.000 -0.050 0.000 0.812 166 A HN 0.190 nan 8.150 nan 0.000 0.446 167 V N 0.361 120.353 119.914 0.130 0.000 2.379 167 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 167 V C 2.387 178.543 176.094 0.105 0.000 1.044 167 V CA 1.893 64.265 62.300 0.119 0.000 1.036 167 V CB -0.631 31.235 31.823 0.071 0.000 0.664 167 V HN 0.507 nan 8.190 nan 0.000 0.453 168 E N 0.564 120.812 120.200 0.080 0.000 2.204 168 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 168 E C 2.324 178.954 176.600 0.050 0.000 0.989 168 E CA 1.281 57.712 56.400 0.052 0.000 0.824 168 E CB -0.434 29.285 29.700 0.031 0.000 0.756 168 E HN 0.573 nan 8.360 nan 0.000 0.477 169 A N 0.289 123.162 122.820 0.088 0.000 1.933 169 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 169 A C 2.005 179.567 177.584 -0.037 0.000 1.175 169 A CA 2.284 54.354 52.037 0.055 0.000 0.628 169 A CB -0.255 18.843 19.000 0.162 0.000 0.814 169 A HN 0.385 nan 8.150 nan 0.000 0.444 170 G N -3.436 105.361 108.800 -0.005 0.000 2.672 170 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.197 170 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.197 170 G C 0.075 174.946 174.900 -0.049 0.000 0.995 170 G CA -0.262 44.800 45.100 -0.063 0.000 0.754 170 G HN 0.254 nan 8.290 nan 0.000 0.505 171 F N 2.669 122.634 119.950 0.025 0.000 2.635 171 F HA 0.174 4.701 4.527 -0.000 0.000 0.379 171 F C 1.432 177.275 175.800 0.073 0.000 1.094 171 F CA 0.901 58.924 58.000 0.037 0.000 1.300 171 F CB 0.629 39.642 39.000 0.021 0.000 1.035 171 F HN 0.004 nan 8.300 nan 0.000 0.581 172 D N 1.499 122.062 120.400 0.272 0.000 2.363 172 D HA -0.084 4.556 4.640 -0.000 0.000 0.220 172 D C -0.349 176.173 176.300 0.370 0.000 0.994 172 D CA 0.935 55.077 54.000 0.237 0.000 0.890 172 D CB 0.059 40.960 40.800 0.169 0.000 0.906 172 D HN 0.528 nan 8.370 nan 0.000 0.530 173 W N 0.488 121.880 121.300 0.153 0.000 3.775 173 W HA 0.307 4.967 4.660 -0.000 0.000 0.315 173 W C -1.950 174.649 176.519 0.132 0.000 1.169 173 W CA -0.610 56.816 57.345 0.135 0.000 1.266 173 W CB 0.829 30.348 29.460 0.098 0.000 1.269 173 W HN -0.455 nan 8.180 nan 0.000 0.471 174 V N 6.349 126.058 119.914 -0.343 0.000 2.656 174 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 174 V C -1.585 174.221 176.094 -0.480 0.000 1.051 174 V CA -0.909 61.196 62.300 -0.324 0.000 0.893 174 V CB 1.821 33.551 31.823 -0.155 0.000 0.999 174 V HN 0.300 nan 8.190 nan 0.000 0.426 175 Y N 4.329 124.349 120.300 -0.466 0.000 2.332 175 Y HA 0.433 4.983 4.550 -0.000 0.000 0.325 175 Y C -0.900 174.968 175.900 -0.053 0.000 1.054 175 Y CA -1.841 56.065 58.100 -0.324 0.000 1.119 175 Y CB 1.346 39.501 38.460 -0.508 0.000 1.168 175 Y HN 0.684 nan 8.280 nan 0.000 0.439 176 Y N 6.126 126.239 120.300 -0.311 0.000 2.758 176 Y HA 0.113 4.663 4.550 -0.000 0.000 0.351 176 Y C 1.469 176.889 175.900 -0.799 0.000 1.214 176 Y CA 0.574 58.448 58.100 -0.377 0.000 1.983 176 Y CB -0.367 38.016 38.460 -0.129 0.000 2.062 176 Y HN 0.891 nan 8.280 nan 0.000 0.416 177 E N 1.021 120.669 120.200 -0.920 0.000 2.005 177 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 177 E C 0.457 176.827 176.600 -0.384 0.000 1.010 177 E CA 1.261 57.044 56.400 -1.027 0.000 0.825 177 E CB 0.017 29.416 29.700 -0.501 0.000 0.769 177 E HN 0.422 nan 8.360 nan 0.000 0.456 178 S N -1.613 113.858 115.700 -0.382 0.000 2.621 178 S HA 0.322 4.792 4.470 -0.000 0.000 0.302 178 S C 0.334 175.066 174.600 0.219 0.000 1.093 178 S CA -0.693 57.482 58.200 -0.042 0.000 1.017 178 S CB 1.329 64.412 63.200 -0.194 0.000 1.077 178 S HN 0.218 nan 8.310 nan 0.000 0.517 179 R N 1.308 121.942 120.500 0.223 0.000 2.357 179 R HA 0.109 4.449 4.340 -0.000 0.000 0.202 179 R C 0.341 176.772 176.300 0.219 0.000 1.047 179 R CA 0.637 56.806 56.100 0.114 0.000 1.034 179 R CB -0.123 29.995 30.300 -0.304 0.000 0.875 179 R HN 0.516 nan 8.270 nan 0.000 0.473 180 N N -0.240 118.548 118.700 0.147 0.000 2.197 180 N HA 0.003 4.743 4.740 -0.000 0.000 0.201 180 N C -0.137 175.414 175.510 0.068 0.000 1.148 180 N CA 0.263 53.432 53.050 0.198 0.000 0.883 180 N CB 0.583 39.156 38.487 0.144 0.000 1.012 180 N HN 0.394 nan 8.380 nan 0.000 0.507 181 H N -2.557 116.391 119.070 -0.204 0.000 2.950 181 H HA 0.397 4.952 4.556 -0.000 0.000 0.307 181 H C -1.788 173.255 175.328 -0.475 0.000 1.403 181 H CA -0.646 55.114 56.048 -0.480 0.000 1.145 181 H CB 0.671 30.279 29.762 -0.258 0.000 1.844 181 H HN -0.308 nan 8.280 nan 0.000 0.515 182 V N 0.840 120.539 119.914 -0.358 0.000 2.815 182 V HA 0.289 4.409 4.120 -0.000 0.000 0.314 182 V C -0.629 175.477 176.094 0.020 0.000 1.064 182 V CA -0.721 61.375 62.300 -0.341 0.000 0.952 182 V CB 1.702 33.255 31.823 -0.450 0.000 1.020 182 V HN 0.913 nan 8.190 nan 0.000 0.439 183 H N 2.167 121.181 119.070 -0.093 0.000 2.505 183 H HA 0.749 5.305 4.556 -0.000 0.000 0.338 183 H C -0.939 174.345 175.328 -0.072 0.000 1.057 183 H CA -0.511 55.565 56.048 0.048 0.000 1.202 183 H CB 1.729 31.633 29.762 0.236 0.000 1.466 183 H HN 0.587 nan 8.280 nan 0.000 0.499 184 V N 3.096 122.625 119.914 -0.643 0.000 2.638 184 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 184 V C -0.482 175.321 176.094 -0.486 0.000 1.052 184 V CA -0.394 61.529 62.300 -0.627 0.000 0.885 184 V CB 1.186 32.290 31.823 -1.198 0.000 0.999 184 V HN 0.911 nan 8.190 nan 0.000 0.424 185 S N 3.169 118.842 115.700 -0.046 0.000 2.632 185 S HA 0.981 5.451 4.470 -0.000 0.000 0.289 185 S C -0.474 174.300 174.600 0.290 0.000 1.115 185 S CA -0.219 58.044 58.200 0.104 0.000 0.889 185 S CB 1.853 65.150 63.200 0.161 0.000 1.116 185 S HN 2.266 nan 8.310 nan 0.000 0.486 186 V N -1.494 118.529 119.914 0.183 0.000 3.102 186 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 186 V C -0.532 175.605 176.094 0.071 0.000 1.135 186 V CA -1.271 61.110 62.300 0.136 0.000 1.022 186 V CB 1.180 33.048 31.823 0.074 0.000 1.056 186 V HN 1.019 nan 8.190 nan 0.000 0.436 187 K N 1.340 121.769 120.400 0.048 0.000 2.180 187 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 187 K C 0.332 176.940 176.600 0.013 0.000 1.014 187 K CA 0.229 56.531 56.287 0.025 0.000 0.913 187 K CB 0.897 33.408 32.500 0.019 0.000 1.008 187 K HN 1.097 nan 8.250 nan 0.000 0.490 188 A N 2.051 124.876 122.820 0.007 0.000 2.388 188 A HA 0.083 4.403 4.320 -0.000 0.000 0.257 188 A C -0.237 177.346 177.584 -0.001 0.000 1.095 188 A CA -0.506 51.534 52.037 0.005 0.000 0.791 188 A CB 0.187 19.191 19.000 0.005 0.000 1.029 188 A HN 0.645 nan 8.150 nan 0.000 0.489 189 D N 0.000 120.397 120.400 -0.004 0.000 6.856 189 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 189 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 189 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683