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 2zc3_1_A DATA FIRST_RESID 74 DATA SEQUENCE AKRGTIYDRN GVPIAEDATS YNVYAVIDEN YKSATGKILY VEKTQFNKVA DATA SEQUENCE EVFHKYLDME ESYVREQLSQ PNLKQVSFGA KGNGITYANM MSIKKELEAA DATA SEQUENCE EVKGIDFTTS PNRSYPNGQF ASSFIGLAQL HENEDGSKSL LGTSGMESSL DATA SEQUENCE NSILAGTD 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 74 A HA 0.000 nan 4.320 nan 0.000 0.244 74 A C 0.000 177.574 177.584 -0.017 0.000 1.274 74 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 74 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 75 K N 1.775 122.162 120.400 -0.021 0.000 2.322 75 K HA 0.304 4.624 4.320 0.000 0.000 0.283 75 K C 0.230 176.810 176.600 -0.034 0.000 1.042 75 K CA -0.388 55.880 56.287 -0.031 0.000 0.958 75 K CB 0.529 33.011 32.500 -0.029 0.000 0.984 75 K HN 0.735 nan 8.250 nan 0.000 0.473 76 R N 2.752 123.223 120.500 -0.047 0.000 2.340 76 R HA 0.135 4.475 4.340 0.000 0.000 0.300 76 R C 0.011 176.269 176.300 -0.070 0.000 1.069 76 R CA -0.167 55.901 56.100 -0.054 0.000 0.984 76 R CB 0.675 30.939 30.300 -0.061 0.000 1.003 76 R HN 0.852 nan 8.270 nan 0.000 0.459 77 G N 2.305 111.069 108.800 -0.059 0.000 2.559 77 G HA2 -0.015 3.945 3.960 0.000 0.000 0.235 77 G HA3 -0.015 3.945 3.960 0.000 0.000 0.235 77 G C -0.505 174.318 174.900 -0.129 0.000 1.266 77 G CA -0.293 44.768 45.100 -0.065 0.000 0.847 77 G HN 0.607 nan 8.290 nan 0.000 0.583 78 T N 1.397 115.836 114.554 -0.192 0.000 2.869 78 T HA 0.305 4.655 4.350 0.000 0.000 0.295 78 T C 0.626 175.083 174.700 -0.405 0.000 0.987 78 T CA 0.080 61.933 62.100 -0.413 0.000 1.109 78 T CB 0.934 69.337 68.868 -0.776 0.000 0.932 78 T HN 0.287 nan 8.240 nan 0.000 0.518 79 I N 3.620 123.981 120.570 -0.348 0.000 2.312 79 I HA 0.285 4.455 4.170 0.000 0.000 0.291 79 I C -0.498 175.473 176.117 -0.243 0.000 1.031 79 I CA -0.525 60.658 61.300 -0.195 0.000 1.293 79 I CB 0.217 38.175 38.000 -0.071 0.000 1.403 79 I HN 0.558 nan 8.210 nan 0.000 0.484 80 Y N 4.233 124.544 120.300 0.018 0.000 2.568 80 Y HA 0.292 4.842 4.550 -0.000 0.000 0.327 80 Y C 0.525 176.462 175.900 0.063 0.000 1.163 80 Y CA -0.881 57.233 58.100 0.024 0.000 1.219 80 Y CB 0.762 39.230 38.460 0.013 0.000 1.308 80 Y HN 0.561 nan 8.280 nan 0.000 0.503 81 D N -0.258 120.307 120.400 0.276 0.000 2.466 81 D HA 0.132 4.772 4.640 0.000 0.000 0.262 81 D C 0.927 177.318 176.300 0.152 0.000 1.177 81 D CA -0.601 53.525 54.000 0.210 0.000 1.035 81 D CB 0.564 41.489 40.800 0.210 0.000 1.105 81 D HN 0.673 nan 8.370 nan 0.000 0.551 82 R N -0.140 120.429 120.500 0.114 0.000 2.139 82 R HA -0.123 4.217 4.340 0.000 0.000 0.243 82 R C 0.496 176.815 176.300 0.031 0.000 1.145 82 R CA 1.211 57.352 56.100 0.069 0.000 0.976 82 R CB -0.678 29.657 30.300 0.060 0.000 0.866 82 R HN 0.271 nan 8.270 nan 0.000 0.449 83 N N 0.005 118.723 118.700 0.030 0.000 2.270 83 N HA 0.103 4.843 4.740 0.000 0.000 0.198 83 N C 0.537 176.012 175.510 -0.059 0.000 1.117 83 N CA 0.832 53.877 53.050 -0.009 0.000 0.845 83 N CB 1.392 39.883 38.487 0.008 0.000 0.980 83 N HN 0.566 nan 8.380 nan 0.000 0.486 84 G N 0.104 108.854 108.800 -0.084 0.000 2.141 84 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 84 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 84 G C -0.073 174.814 174.900 -0.022 0.000 0.982 84 G CA -0.054 44.876 45.100 -0.283 0.000 0.662 84 G HN 0.183 nan 8.290 nan 0.000 0.527 85 V N 3.094 123.074 119.914 0.111 0.000 2.479 85 V HA 0.337 4.457 4.120 0.000 0.000 0.281 85 V C -1.060 175.181 176.094 0.245 0.000 1.031 85 V CA -0.917 61.467 62.300 0.141 0.000 1.038 85 V CB 1.055 32.921 31.823 0.072 0.000 0.981 85 V HN 0.274 nan 8.190 nan 0.000 0.478 86 P HA 0.254 nan 4.420 nan 0.000 0.271 86 P C 0.351 177.592 177.300 -0.099 0.000 1.216 86 P CA 0.140 63.249 63.100 0.015 0.000 0.771 86 P CB 1.346 33.016 31.700 -0.050 0.000 0.864 87 I N 1.269 121.758 120.570 -0.135 0.000 3.565 87 I HA 0.217 4.387 4.170 0.000 0.000 0.287 87 I C 0.904 176.960 176.117 -0.103 0.000 1.193 87 I CA 0.356 61.590 61.300 -0.111 0.000 1.402 87 I CB 0.218 38.243 38.000 0.042 0.000 1.284 87 I HN 0.284 nan 8.210 nan 0.000 0.454 88 A N 2.021 124.722 122.820 -0.199 0.000 2.353 88 A HA 0.705 5.025 4.320 0.000 0.000 0.299 88 A C -0.817 176.534 177.584 -0.389 0.000 1.089 88 A CA -0.307 51.498 52.037 -0.387 0.000 0.736 88 A CB 0.688 19.529 19.000 -0.266 0.000 1.195 88 A HN 0.307 nan 8.150 nan 0.000 0.447 89 E N 1.726 121.681 120.200 -0.408 0.000 2.390 89 E HA 0.479 4.829 4.350 0.000 0.000 0.277 89 E C -1.743 174.704 176.600 -0.255 0.000 0.939 89 E CA -1.000 55.220 56.400 -0.301 0.000 0.769 89 E CB 1.225 30.774 29.700 -0.252 0.000 1.251 89 E HN 0.321 nan 8.360 nan 0.000 0.450 90 D N 0.848 121.136 120.400 -0.187 0.000 2.425 90 D HA 0.456 5.096 4.640 0.000 0.000 0.247 90 D C -0.466 175.759 176.300 -0.125 0.000 1.147 90 D CA 0.466 54.380 54.000 -0.144 0.000 0.879 90 D CB 1.405 42.140 40.800 -0.108 0.000 1.179 90 D HN 0.634 nan 8.370 nan 0.000 0.456 91 A N 1.695 124.445 122.820 -0.117 0.000 2.548 91 A HA 0.821 5.141 4.320 0.000 0.000 0.282 91 A C -0.688 176.829 177.584 -0.112 0.000 1.288 91 A CA -0.623 51.354 52.037 -0.100 0.000 0.748 91 A CB 1.339 20.286 19.000 -0.087 0.000 1.339 91 A HN 0.372 nan 8.150 nan 0.000 0.475 92 T N 1.547 116.024 114.554 -0.128 0.000 2.809 92 T HA 0.609 4.959 4.350 0.000 0.000 0.284 92 T C -0.144 174.336 174.700 -0.367 0.000 0.992 92 T CA -0.075 61.875 62.100 -0.249 0.000 0.957 92 T CB 1.083 69.797 68.868 -0.257 0.000 0.942 92 T HN 1.067 nan 8.240 nan 0.000 0.439 93 S N 2.406 117.863 115.700 -0.405 0.000 2.704 93 S HA 0.826 5.296 4.470 0.000 0.000 0.305 93 S C -1.353 172.907 174.600 -0.567 0.000 1.107 93 S CA -0.816 57.183 58.200 -0.335 0.000 0.993 93 S CB 0.934 64.081 63.200 -0.089 0.000 1.110 93 S HN 0.574 nan 8.310 nan 0.000 0.534 94 Y N -0.008 120.335 120.300 0.071 0.000 2.499 94 Y HA 0.524 5.074 4.550 0.000 0.000 0.347 94 Y C -0.090 175.927 175.900 0.196 0.000 0.987 94 Y CA -1.070 57.106 58.100 0.127 0.000 1.044 94 Y CB 1.846 40.335 38.460 0.049 0.000 1.245 94 Y HN 0.641 nan 8.280 nan 0.000 0.461 95 N N 1.499 120.439 118.700 0.400 0.000 2.407 95 N HA 0.324 5.064 4.740 0.000 0.000 0.277 95 N C -1.302 174.412 175.510 0.339 0.000 0.995 95 N CA -0.540 52.693 53.050 0.305 0.000 0.903 95 N CB 2.889 41.493 38.487 0.196 0.000 1.218 95 N HN 0.418 nan 8.380 nan 0.000 0.487 96 V N 3.470 123.501 119.914 0.195 0.000 2.732 96 V HA 0.463 4.583 4.120 0.000 0.000 0.297 96 V C -1.005 175.174 176.094 0.142 0.000 1.060 96 V CA 0.078 62.298 62.300 -0.134 0.000 1.038 96 V CB 0.092 31.726 31.823 -0.316 0.000 1.003 96 V HN 0.702 nan 8.190 nan 0.000 0.481 97 Y N 3.620 123.862 120.300 -0.096 0.000 2.638 97 Y HA 0.880 5.430 4.550 0.000 0.000 0.335 97 Y C -0.695 175.251 175.900 0.077 0.000 1.155 97 Y CA -0.909 57.225 58.100 0.056 0.000 1.046 97 Y CB 1.335 39.772 38.460 -0.037 0.000 1.303 97 Y HN 0.777 nan 8.280 nan 0.000 0.460 98 A N 1.330 124.287 122.820 0.228 0.000 2.371 98 A HA 0.743 5.063 4.320 0.000 0.000 0.311 98 A C -1.749 175.878 177.584 0.073 0.000 1.068 98 A CA -0.902 51.194 52.037 0.099 0.000 0.744 98 A CB 1.462 20.599 19.000 0.228 0.000 1.239 98 A HN 0.759 nan 8.150 nan 0.000 0.435 99 V N 3.550 123.461 119.914 -0.004 0.000 2.364 99 V HA 0.246 4.366 4.120 0.000 0.000 0.272 99 V C 0.751 176.873 176.094 0.047 0.000 1.036 99 V CA 0.141 62.413 62.300 -0.046 0.000 0.880 99 V CB 0.638 32.303 31.823 -0.264 0.000 0.991 99 V HN 0.810 nan 8.190 nan 0.000 0.460 100 I N -0.323 120.274 120.570 0.045 0.000 3.941 100 I HA 0.402 4.572 4.170 0.000 0.000 0.335 100 I C 0.498 176.622 176.117 0.013 0.000 1.402 100 I CA -0.238 61.130 61.300 0.114 0.000 1.112 100 I CB 0.326 38.399 38.000 0.122 0.000 1.043 100 I HN 0.410 nan 8.210 nan 0.000 0.395 101 D N 3.044 123.416 120.400 -0.046 0.000 2.382 101 D HA -0.013 4.627 4.640 0.000 0.000 0.259 101 D C 1.135 177.216 176.300 -0.366 0.000 1.224 101 D CA 0.441 54.379 54.000 -0.103 0.000 0.894 101 D CB 0.890 41.694 40.800 0.006 0.000 1.127 101 D HN 0.317 nan 8.370 nan 0.000 0.487 102 E N 2.622 122.557 120.200 -0.443 0.000 2.268 102 E HA -0.127 4.223 4.350 0.000 0.000 0.195 102 E C 0.448 176.687 176.600 -0.601 0.000 0.995 102 E CA 0.533 56.453 56.400 -0.800 0.000 0.836 102 E CB 0.128 29.618 29.700 -0.351 0.000 0.763 102 E HN 0.425 nan 8.360 nan 0.000 0.491 103 N N 0.092 118.638 118.700 -0.257 0.000 2.270 103 N HA -0.034 4.706 4.740 0.000 0.000 0.198 103 N C -0.526 174.984 175.510 0.001 0.000 1.117 103 N CA 0.072 53.067 53.050 -0.091 0.000 0.845 103 N CB -0.015 38.444 38.487 -0.046 0.000 0.980 103 N HN 0.144 nan 8.380 nan 0.000 0.486 104 Y N 2.012 122.253 120.300 -0.097 0.000 2.594 104 Y HA 0.155 4.706 4.550 0.000 0.000 0.344 104 Y C -0.065 175.937 175.900 0.170 0.000 1.185 104 Y CA -0.022 58.107 58.100 0.048 0.000 1.565 104 Y CB -0.288 38.217 38.460 0.074 0.000 1.415 104 Y HN -0.221 nan 8.280 nan 0.000 0.488 105 K N 1.923 122.318 120.400 -0.007 0.000 2.340 105 K HA 0.466 4.786 4.320 0.000 0.000 0.244 105 K C -0.042 176.516 176.600 -0.070 0.000 0.973 105 K CA -0.961 55.354 56.287 0.046 0.000 0.828 105 K CB 1.587 34.131 32.500 0.073 0.000 1.226 105 K HN 0.520 nan 8.250 nan 0.000 0.437 106 S N 0.275 115.966 115.700 -0.016 0.000 2.633 106 S HA 0.161 4.631 4.470 0.000 0.000 0.257 106 S C 1.356 175.934 174.600 -0.038 0.000 1.265 106 S CA 0.060 58.241 58.200 -0.032 0.000 0.980 106 S CB 0.735 63.936 63.200 0.001 0.000 1.017 106 S HN 0.691 nan 8.310 nan 0.000 0.577 107 A N 0.728 123.531 122.820 -0.029 0.000 1.908 107 A HA -0.043 4.277 4.320 0.000 0.000 0.218 107 A C 2.300 179.876 177.584 -0.013 0.000 1.181 107 A CA 2.229 54.252 52.037 -0.022 0.000 0.627 107 A CB -2.069 16.922 19.000 -0.015 0.000 0.818 107 A HN 0.906 nan 8.150 nan 0.000 0.445 108 T N -1.334 113.217 114.554 -0.006 0.000 2.788 108 T HA 0.246 4.596 4.350 0.000 0.000 0.268 108 T C 1.522 176.224 174.700 0.002 0.000 1.044 108 T CA 1.854 63.954 62.100 -0.001 0.000 1.139 108 T CB -0.323 68.547 68.868 0.002 0.000 0.867 108 T HN 1.578 nan 8.240 nan 0.000 0.454 109 G N 0.930 109.733 108.800 0.005 0.000 2.159 109 G HA2 -0.144 3.816 3.960 0.000 0.000 0.170 109 G HA3 -0.144 3.816 3.960 0.000 0.000 0.170 109 G C 0.049 174.970 174.900 0.035 0.000 1.007 109 G CA -0.466 44.644 45.100 0.017 0.000 0.672 109 G HN 0.394 nan 8.290 nan 0.000 0.507 110 K N -0.069 120.348 120.400 0.028 0.000 2.149 110 K HA 0.469 4.789 4.320 0.000 0.000 0.245 110 K C 0.863 177.493 176.600 0.050 0.000 1.024 110 K CA -0.351 55.952 56.287 0.028 0.000 0.899 110 K CB 0.758 33.265 32.500 0.012 0.000 1.038 110 K HN 0.269 nan 8.250 nan 0.000 0.496 111 I N 2.258 122.834 120.570 0.009 0.000 2.517 111 I HA -0.021 4.149 4.170 0.000 0.000 0.285 111 I C 0.688 176.808 176.117 0.005 0.000 1.106 111 I CA 0.429 61.699 61.300 -0.050 0.000 1.402 111 I CB 0.047 37.902 38.000 -0.242 0.000 1.399 111 I HN 0.283 nan 8.210 nan 0.000 0.535 112 L N 8.155 129.483 121.223 0.174 0.000 3.288 112 L HA 0.325 4.665 4.340 0.000 0.000 0.293 112 L C -0.802 176.290 176.870 0.370 0.000 1.294 112 L CA -0.485 54.518 54.840 0.271 0.000 1.006 112 L CB -0.272 42.019 42.059 0.388 0.000 1.407 112 L HN 0.654 nan 8.230 nan 0.000 0.592 113 Y N -3.396 116.980 120.300 0.127 0.000 2.615 113 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 113 Y C -0.488 175.453 175.900 0.068 0.000 1.089 113 Y CA -1.581 56.567 58.100 0.081 0.000 1.049 113 Y CB 0.814 39.337 38.460 0.104 0.000 1.296 113 Y HN -0.259 nan 8.280 nan 0.000 0.470 114 V N 2.573 122.610 119.914 0.205 0.000 2.470 114 V HA 0.127 4.247 4.120 0.000 0.000 0.276 114 V C -0.020 176.237 176.094 0.272 0.000 1.040 114 V CA -0.431 61.969 62.300 0.168 0.000 1.008 114 V CB 0.204 32.142 31.823 0.192 0.000 0.990 114 V HN 0.751 nan 8.190 nan 0.000 0.477 115 E N 3.604 123.847 120.200 0.071 0.000 2.301 115 E HA 0.215 4.565 4.350 0.000 0.000 0.275 115 E C 0.495 177.032 176.600 -0.105 0.000 1.030 115 E CA -0.564 55.847 56.400 0.018 0.000 0.852 115 E CB 1.232 30.870 29.700 -0.103 0.000 1.060 115 E HN 0.507 nan 8.360 nan 0.000 0.401 116 K N 0.465 120.656 120.400 -0.348 0.000 2.520 116 K HA -0.110 4.210 4.320 0.000 0.000 0.197 116 K C 1.538 177.758 176.600 -0.634 0.000 1.043 116 K CA 1.369 57.070 56.287 -0.976 0.000 0.944 116 K CB -0.142 31.978 32.500 -0.634 0.000 0.770 116 K HN 0.533 nan 8.250 nan 0.000 0.480 117 T N -3.002 111.380 114.554 -0.287 0.000 3.086 117 T HA 0.089 4.439 4.350 0.000 0.000 0.250 117 T C 1.356 176.015 174.700 -0.068 0.000 1.074 117 T CA -0.067 61.942 62.100 -0.153 0.000 0.988 117 T CB 0.330 69.137 68.868 -0.102 0.000 0.988 117 T HN 0.104 nan 8.240 nan 0.000 0.530 118 Q N -0.937 118.855 119.800 -0.014 0.000 2.217 118 Q HA 0.337 4.678 4.340 0.000 0.000 0.217 118 Q C 0.729 176.831 176.000 0.170 0.000 0.844 118 Q CA -0.307 55.531 55.803 0.058 0.000 0.957 118 Q CB 0.133 28.895 28.738 0.039 0.000 1.127 118 Q HN 0.334 nan 8.270 nan 0.000 0.503 119 F N 1.658 121.569 119.950 -0.065 0.000 2.120 119 F HA -0.240 4.287 4.527 0.000 0.000 0.300 119 F C 1.663 177.405 175.800 -0.097 0.000 1.095 119 F CA 1.407 59.362 58.000 -0.075 0.000 1.249 119 F CB -0.572 38.406 39.000 -0.037 0.000 0.995 119 F HN 0.168 nan 8.300 nan 0.000 0.480 120 N N -0.262 118.513 118.700 0.126 0.000 2.270 120 N HA -0.147 4.593 4.740 0.000 0.000 0.181 120 N C 1.746 177.244 175.510 -0.019 0.000 1.016 120 N CA 0.907 53.977 53.050 0.035 0.000 0.870 120 N CB -0.204 38.299 38.487 0.028 0.000 0.979 120 N HN 0.039 nan 8.380 nan 0.000 0.431 121 K N 0.638 121.025 120.400 -0.023 0.000 2.148 121 K HA 0.046 4.367 4.320 0.000 0.000 0.204 121 K C 1.440 177.972 176.600 -0.114 0.000 1.050 121 K CA 0.708 56.968 56.287 -0.046 0.000 0.942 121 K CB -0.299 32.182 32.500 -0.031 0.000 0.724 121 K HN -0.054 nan 8.250 nan 0.000 0.446 122 V N 1.022 120.813 119.914 -0.206 0.000 2.261 122 V HA -0.237 3.883 4.120 0.000 0.000 0.246 122 V C 2.366 178.129 176.094 -0.552 0.000 1.047 122 V CA 1.985 63.983 62.300 -0.502 0.000 1.015 122 V CB -1.085 30.351 31.823 -0.645 0.000 0.642 122 V HN 0.468 nan 8.190 nan 0.000 0.446 123 A N -0.643 121.987 122.820 -0.316 0.000 1.917 123 A HA -0.309 4.011 4.320 0.000 0.000 0.219 123 A C 2.218 179.806 177.584 0.007 0.000 1.182 123 A CA 2.250 54.210 52.037 -0.129 0.000 0.633 123 A CB -0.564 18.406 19.000 -0.050 0.000 0.819 123 A HN 0.631 nan 8.150 nan 0.000 0.448 124 E N -0.605 119.587 120.200 -0.013 0.000 2.023 124 E HA -0.149 4.201 4.350 0.000 0.000 0.196 124 E C 2.077 178.756 176.600 0.131 0.000 1.003 124 E CA 1.534 57.958 56.400 0.038 0.000 0.809 124 E CB -0.254 29.451 29.700 0.008 0.000 0.755 124 E HN 0.388 nan 8.360 nan 0.000 0.449 125 V N 0.928 120.917 119.914 0.125 0.000 2.287 125 V HA -0.255 3.865 4.120 0.000 0.000 0.248 125 V C 2.118 178.487 176.094 0.458 0.000 1.053 125 V CA 1.612 64.083 62.300 0.284 0.000 1.027 125 V CB -0.544 31.407 31.823 0.213 0.000 0.646 125 V HN 0.237 nan 8.190 nan 0.000 0.447 126 F N 0.070 120.064 119.950 0.073 0.000 2.216 126 F HA -0.106 4.421 4.527 0.000 0.000 0.300 126 F C 2.369 178.213 175.800 0.073 0.000 1.085 126 F CA 1.640 59.660 58.000 0.032 0.000 1.326 126 F CB -1.202 37.731 39.000 -0.111 0.000 1.027 126 F HN 0.333 nan 8.300 nan 0.000 0.497 127 H N -0.120 119.067 119.070 0.194 0.000 2.363 127 H HA -0.075 4.481 4.556 0.000 0.000 0.301 127 H C 2.386 177.729 175.328 0.025 0.000 1.074 127 H CA 1.908 58.011 56.048 0.091 0.000 1.354 127 H CB 0.057 29.853 29.762 0.056 0.000 1.397 127 H HN 0.097 nan 8.280 nan 0.000 0.516 128 K N -0.861 119.595 120.400 0.094 0.000 2.116 128 K HA -0.106 4.214 4.320 0.000 0.000 0.203 128 K C 0.864 177.269 176.600 -0.326 0.000 1.052 128 K CA 1.295 57.483 56.287 -0.166 0.000 0.952 128 K CB 0.160 32.462 32.500 -0.330 0.000 0.729 128 K HN 0.369 nan 8.250 nan 0.000 0.446 129 Y N -0.753 119.565 120.300 0.030 0.000 2.498 129 Y HA 0.179 4.729 4.550 0.000 0.000 0.259 129 Y C 1.415 177.295 175.900 -0.034 0.000 1.086 129 Y CA 0.089 58.189 58.100 -0.000 0.000 1.287 129 Y CB 0.642 39.110 38.460 0.013 0.000 1.146 129 Y HN -0.099 nan 8.280 nan 0.000 0.523 130 L N -0.723 120.548 121.223 0.081 0.000 2.766 130 L HA 0.180 4.520 4.340 0.000 0.000 0.242 130 L C -0.011 176.831 176.870 -0.047 0.000 1.136 130 L CA 0.164 55.000 54.840 -0.008 0.000 0.933 130 L CB 0.348 42.346 42.059 -0.101 0.000 1.241 130 L HN 0.026 nan 8.230 nan 0.000 0.522 131 D N 1.185 121.526 120.400 -0.098 0.000 2.723 131 D HA -0.220 4.420 4.640 0.000 0.000 0.236 131 D C 0.136 176.348 176.300 -0.147 0.000 1.138 131 D CA 0.837 54.717 54.000 -0.200 0.000 0.676 131 D CB -0.542 40.172 40.800 -0.144 0.000 1.069 131 D HN 0.177 nan 8.370 nan 0.000 0.430 132 M N 0.150 119.715 119.600 -0.058 0.000 2.274 132 M HA 0.222 4.702 4.480 0.000 0.000 0.344 132 M C 0.566 176.963 176.300 0.162 0.000 1.161 132 M CA -0.609 54.734 55.300 0.072 0.000 1.126 132 M CB 1.247 33.962 32.600 0.191 0.000 1.522 132 M HN 0.018 nan 8.290 nan 0.000 0.461 133 E N 2.058 122.362 120.200 0.172 0.000 2.351 133 E HA -0.045 4.305 4.350 0.000 0.000 0.266 133 E C 0.395 177.163 176.600 0.280 0.000 1.031 133 E CA 0.571 57.107 56.400 0.226 0.000 0.911 133 E CB 0.468 30.263 29.700 0.158 0.000 0.986 133 E HN 0.568 nan 8.360 nan 0.000 0.446 134 E N 2.208 122.553 120.200 0.242 0.000 2.118 134 E HA -0.205 4.145 4.350 0.000 0.000 0.195 134 E C 1.564 178.241 176.600 0.129 0.000 0.992 134 E CA 1.556 58.048 56.400 0.154 0.000 0.804 134 E CB -0.001 29.729 29.700 0.049 0.000 0.741 134 E HN 0.711 nan 8.360 nan 0.000 0.458 135 S N 0.162 115.944 115.700 0.136 0.000 2.428 135 S HA -0.183 4.287 4.470 0.000 0.000 0.230 135 S C 1.987 176.680 174.600 0.154 0.000 1.014 135 S CA 0.681 58.952 58.200 0.119 0.000 0.957 135 S CB -0.479 62.782 63.200 0.102 0.000 0.784 135 S HN 0.391 nan 8.310 nan 0.000 0.499 136 Y N 2.899 123.253 120.300 0.091 0.000 2.181 136 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 136 Y C 2.195 178.187 175.900 0.153 0.000 1.146 136 Y CA 1.363 59.529 58.100 0.111 0.000 1.164 136 Y CB -0.621 37.912 38.460 0.122 0.000 0.982 136 Y HN 0.125 nan 8.280 nan 0.000 0.515 137 V N 1.258 121.240 119.914 0.112 0.000 2.332 137 V HA -0.341 3.779 4.120 0.000 0.000 0.248 137 V C 2.436 178.491 176.094 -0.065 0.000 1.055 137 V CA 2.387 64.712 62.300 0.040 0.000 1.038 137 V CB -0.686 31.139 31.823 0.004 0.000 0.651 137 V HN 0.369 nan 8.190 nan 0.000 0.450 138 R N -0.284 120.189 120.500 -0.045 0.000 2.081 138 R HA -0.131 4.209 4.340 0.000 0.000 0.235 138 R C 2.339 178.607 176.300 -0.053 0.000 1.131 138 R CA 1.306 57.383 56.100 -0.039 0.000 0.960 138 R CB -0.320 30.016 30.300 0.060 0.000 0.856 138 R HN 0.520 nan 8.270 nan 0.000 0.436 139 E N 0.586 120.751 120.200 -0.058 0.000 2.106 139 E HA -0.150 4.200 4.350 0.000 0.000 0.192 139 E C 2.104 178.618 176.600 -0.142 0.000 0.984 139 E CA 0.950 57.312 56.400 -0.063 0.000 0.806 139 E CB 0.050 29.731 29.700 -0.030 0.000 0.750 139 E HN 0.334 nan 8.360 nan 0.000 0.458 140 Q N 0.285 119.926 119.800 -0.265 0.000 2.083 140 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 140 Q C 2.527 178.364 176.000 -0.273 0.000 0.969 140 Q CA 0.667 56.271 55.803 -0.332 0.000 0.838 140 Q CB -0.285 28.139 28.738 -0.523 0.000 0.900 140 Q HN 0.325 nan 8.270 nan 0.000 0.436 141 L N 0.458 121.513 121.223 -0.280 0.000 2.201 141 L HA -0.089 4.251 4.340 0.000 0.000 0.212 141 L C 1.832 178.549 176.870 -0.255 0.000 1.105 141 L CA 0.735 55.279 54.840 -0.492 0.000 0.775 141 L CB -0.091 41.231 42.059 -1.228 0.000 0.913 141 L HN 0.038 nan 8.230 nan 0.000 0.440 142 S N -1.424 114.250 115.700 -0.043 0.000 2.575 142 S HA 0.049 4.519 4.470 0.000 0.000 0.215 142 S C 0.564 175.209 174.600 0.076 0.000 0.966 142 S CA -0.168 58.142 58.200 0.184 0.000 0.911 142 S CB -0.050 63.268 63.200 0.197 0.000 0.780 142 S HN 0.372 nan 8.310 nan 0.000 0.514 143 Q N 2.792 122.590 119.800 -0.004 0.000 2.286 143 Q HA 0.101 4.441 4.340 0.000 0.000 0.290 143 Q C -2.191 173.812 176.000 0.004 0.000 1.049 143 Q CA -0.928 54.864 55.803 -0.019 0.000 0.923 143 Q CB 0.208 28.907 28.738 -0.066 0.000 1.183 143 Q HN 0.219 nan 8.270 nan 0.000 0.383 144 P HA 0.052 nan 4.420 nan 0.000 0.276 144 P C -0.762 176.533 177.300 -0.008 0.000 1.244 144 P CA -0.309 62.794 63.100 0.005 0.000 0.801 144 P CB 0.619 32.322 31.700 0.005 0.000 1.006 145 N N -0.636 118.059 118.700 -0.007 0.000 2.740 145 N HA -0.156 4.584 4.740 0.000 0.000 0.248 145 N C -0.868 174.629 175.510 -0.022 0.000 1.062 145 N CA 0.918 53.960 53.050 -0.014 0.000 0.704 145 N CB -1.708 36.771 38.487 -0.013 0.000 0.968 145 N HN 0.468 nan 8.380 nan 0.000 0.547 146 L N -0.255 120.953 121.223 -0.025 0.000 2.408 146 L HA 0.301 4.642 4.340 0.000 0.000 0.268 146 L C 1.249 178.099 176.870 -0.034 0.000 0.986 146 L CA -0.709 54.109 54.840 -0.038 0.000 0.820 146 L CB 2.103 44.127 42.059 -0.057 0.000 1.303 146 L HN -0.105 nan 8.230 nan 0.000 0.411 147 K N 1.226 121.604 120.400 -0.037 0.000 2.284 147 K HA 0.062 4.382 4.320 0.000 0.000 0.198 147 K C -0.116 176.456 176.600 -0.047 0.000 1.048 147 K CA 0.483 56.751 56.287 -0.033 0.000 0.987 147 K CB 0.474 32.964 32.500 -0.017 0.000 0.800 147 K HN 0.595 nan 8.250 nan 0.000 0.486 148 Q N 0.441 120.208 119.800 -0.055 0.000 2.340 148 Q HA 0.470 4.810 4.340 0.000 0.000 0.276 148 Q C -0.879 175.069 176.000 -0.086 0.000 1.048 148 Q CA -1.033 54.744 55.803 -0.043 0.000 0.832 148 Q CB 2.140 30.866 28.738 -0.020 0.000 1.373 148 Q HN -0.074 nan 8.270 nan 0.000 0.409 149 V N -0.880 118.967 119.914 -0.111 0.000 2.864 149 V HA 0.919 5.039 4.120 0.000 0.000 0.314 149 V C -0.255 175.608 176.094 -0.385 0.000 1.073 149 V CA -0.273 61.858 62.300 -0.281 0.000 0.956 149 V CB 1.475 33.059 31.823 -0.398 0.000 1.023 149 V HN 1.031 nan 8.190 nan 0.000 0.435 150 S N 1.595 116.994 115.700 -0.502 0.000 2.806 150 S HA 0.838 5.308 4.470 0.000 0.000 0.315 150 S C -0.830 173.322 174.600 -0.747 0.000 1.127 150 S CA -0.628 57.299 58.200 -0.454 0.000 0.918 150 S CB 1.770 64.912 63.200 -0.096 0.000 1.240 150 S HN 0.721 nan 8.310 nan 0.000 0.552 151 F N 0.832 120.849 119.950 0.112 0.000 2.688 151 F HA 0.614 5.141 4.527 0.000 0.000 0.376 151 F C 1.272 177.246 175.800 0.291 0.000 1.428 151 F CA 0.077 58.215 58.000 0.230 0.000 1.156 151 F CB 0.589 39.725 39.000 0.228 0.000 1.141 151 F HN 1.213 nan 8.300 nan 0.000 0.521 152 G N 1.293 110.273 108.800 0.301 0.000 2.641 152 G HA2 -0.154 3.806 3.960 0.000 0.000 0.254 152 G HA3 -0.154 3.806 3.960 0.000 0.000 0.254 152 G C 1.096 176.059 174.900 0.104 0.000 1.315 152 G CA -0.042 45.166 45.100 0.179 0.000 0.907 152 G HN 0.676 nan 8.290 nan 0.000 0.572 153 A N -0.714 122.130 122.820 0.040 0.000 1.933 153 A HA 0.006 4.326 4.320 0.000 0.000 0.218 153 A C 2.197 179.798 177.584 0.028 0.000 1.175 153 A CA 2.417 54.468 52.037 0.024 0.000 0.628 153 A CB -0.367 18.632 19.000 -0.002 0.000 0.814 153 A HN 0.713 nan 8.150 nan 0.000 0.444 154 K N -0.636 119.775 120.400 0.019 0.000 2.486 154 K HA 0.011 4.331 4.320 0.000 0.000 0.194 154 K C 1.608 178.222 176.600 0.024 0.000 1.033 154 K CA 0.510 56.804 56.287 0.011 0.000 1.004 154 K CB -0.118 32.373 32.500 -0.015 0.000 0.798 154 K HN 0.461 nan 8.250 nan 0.000 0.495 155 G N 0.722 109.566 108.800 0.073 0.000 2.880 155 G HA2 -0.050 3.910 3.960 0.000 0.000 0.209 155 G HA3 -0.050 3.910 3.960 0.000 0.000 0.209 155 G C 0.322 175.281 174.900 0.097 0.000 1.157 155 G CA -0.085 45.064 45.100 0.081 0.000 0.779 155 G HN 0.134 nan 8.290 nan 0.000 0.539 156 N N -0.424 118.327 118.700 0.085 0.000 2.471 156 N HA 0.436 5.176 4.740 0.000 0.000 0.288 156 N C 0.917 176.474 175.510 0.077 0.000 1.220 156 N CA 0.189 53.293 53.050 0.090 0.000 0.893 156 N CB 1.299 39.827 38.487 0.067 0.000 1.256 156 N HN 0.117 nan 8.380 nan 0.000 0.534 157 G N 0.183 109.027 108.800 0.074 0.000 2.225 157 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 157 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 157 G C -0.001 174.946 174.900 0.078 0.000 1.024 157 G CA 0.166 45.299 45.100 0.056 0.000 0.784 157 G HN 0.533 nan 8.290 nan 0.000 0.507 158 I N 1.519 122.162 120.570 0.123 0.000 2.634 158 I HA 0.287 4.457 4.170 0.000 0.000 0.284 158 I C 1.599 177.825 176.117 0.180 0.000 1.124 158 I CA 0.184 61.563 61.300 0.130 0.000 1.417 158 I CB 0.629 38.715 38.000 0.143 0.000 1.396 158 I HN 0.321 nan 8.210 nan 0.000 0.571 159 T N 1.861 116.495 114.554 0.134 0.000 2.828 159 T HA 0.037 4.387 4.350 0.000 0.000 0.290 159 T C 0.882 175.701 174.700 0.199 0.000 1.019 159 T CA -0.185 62.020 62.100 0.174 0.000 1.031 159 T CB 0.673 69.608 68.868 0.113 0.000 1.001 159 T HN 0.573 nan 8.240 nan 0.000 0.531 160 Y N 1.604 121.988 120.300 0.140 0.000 2.165 160 Y HA -0.045 4.505 4.550 0.000 0.000 0.286 160 Y C 2.684 178.494 175.900 -0.150 0.000 1.155 160 Y CA 2.072 60.152 58.100 -0.033 0.000 1.164 160 Y CB -1.065 37.424 38.460 0.048 0.000 0.978 160 Y HN 0.838 nan 8.280 nan 0.000 0.513 161 A N 0.661 123.475 122.820 -0.010 0.000 1.873 161 A HA -0.277 4.043 4.320 0.000 0.000 0.218 161 A C 2.151 179.614 177.584 -0.201 0.000 1.193 161 A CA 2.182 54.163 52.037 -0.092 0.000 0.629 161 A CB -0.947 18.068 19.000 0.025 0.000 0.826 161 A HN 0.596 nan 8.150 nan 0.000 0.447 162 N N -0.878 117.740 118.700 -0.137 0.000 2.188 162 N HA -0.106 4.634 4.740 0.000 0.000 0.184 162 N C 1.736 177.048 175.510 -0.330 0.000 1.018 162 N CA 1.365 54.319 53.050 -0.159 0.000 0.858 162 N CB -0.406 38.070 38.487 -0.020 0.000 0.989 162 N HN 0.490 nan 8.380 nan 0.000 0.426 163 M N 0.154 119.490 119.600 -0.440 0.000 2.149 163 M HA -0.089 4.391 4.480 0.000 0.000 0.261 163 M C 1.490 177.302 176.300 -0.814 0.000 1.064 163 M CA 1.210 56.026 55.300 -0.806 0.000 1.102 163 M CB -0.201 31.736 32.600 -1.104 0.000 1.369 163 M HN 0.056 nan 8.290 nan 0.000 0.408 164 M N -0.684 118.462 119.600 -0.756 0.000 2.200 164 M HA -0.090 4.390 4.480 0.000 0.000 0.265 164 M C 2.167 178.206 176.300 -0.435 0.000 1.066 164 M CA 1.250 56.169 55.300 -0.635 0.000 1.127 164 M CB -1.248 30.927 32.600 -0.708 0.000 1.379 164 M HN 0.232 nan 8.290 nan 0.000 0.420 165 S N 0.826 116.259 115.700 -0.446 0.000 2.402 165 S HA -0.002 4.468 4.470 0.000 0.000 0.229 165 S C 1.959 176.215 174.600 -0.574 0.000 1.021 165 S CA 0.838 58.744 58.200 -0.490 0.000 0.974 165 S CB -0.234 62.601 63.200 -0.609 0.000 0.800 165 S HN 0.373 nan 8.310 nan 0.000 0.484 166 I N 1.451 121.707 120.570 -0.523 0.000 2.179 166 I HA -0.226 3.944 4.170 0.000 0.000 0.242 166 I C 2.444 178.507 176.117 -0.090 0.000 1.088 166 I CA 1.259 62.410 61.300 -0.249 0.000 1.357 166 I CB -0.257 37.751 38.000 0.012 0.000 1.051 166 I HN 0.197 nan 8.210 nan 0.000 0.409 167 K N 0.731 121.068 120.400 -0.104 0.000 2.063 167 K HA -0.245 4.075 4.320 0.000 0.000 0.208 167 K C 2.179 178.730 176.600 -0.082 0.000 1.048 167 K CA 1.403 57.656 56.287 -0.056 0.000 0.928 167 K CB -0.188 32.248 32.500 -0.107 0.000 0.713 167 K HN 0.168 nan 8.250 nan 0.000 0.442 168 K N 1.070 121.389 120.400 -0.135 0.000 2.211 168 K HA -0.197 4.123 4.320 0.000 0.000 0.204 168 K C 1.682 178.246 176.600 -0.061 0.000 1.047 168 K CA 1.484 57.709 56.287 -0.103 0.000 0.935 168 K CB 0.179 32.602 32.500 -0.128 0.000 0.728 168 K HN 0.187 nan 8.250 nan 0.000 0.452 169 E N -0.256 119.907 120.200 -0.061 0.000 2.162 169 E HA -0.007 4.343 4.350 0.000 0.000 0.193 169 E C 2.017 178.618 176.600 0.001 0.000 0.953 169 E CA 0.205 56.601 56.400 -0.006 0.000 0.849 169 E CB 0.168 29.894 29.700 0.043 0.000 0.810 169 E HN 0.235 nan 8.360 nan 0.000 0.470 170 L N 1.025 122.246 121.223 -0.002 0.000 2.093 170 L HA -0.156 4.184 4.340 0.000 0.000 0.208 170 L C 2.000 178.863 176.870 -0.013 0.000 1.085 170 L CA 1.246 56.083 54.840 -0.005 0.000 0.755 170 L CB -0.135 41.927 42.059 0.005 0.000 0.904 170 L HN 0.080 nan 8.230 nan 0.000 0.435 171 E N -0.289 119.903 120.200 -0.013 0.000 2.358 171 E HA -0.063 4.288 4.350 0.000 0.000 0.195 171 E C 2.117 178.708 176.600 -0.015 0.000 1.010 171 E CA 0.658 57.050 56.400 -0.015 0.000 0.856 171 E CB 0.041 29.732 29.700 -0.015 0.000 0.795 171 E HN 0.444 nan 8.360 nan 0.000 0.504 172 A N 0.885 123.697 122.820 -0.013 0.000 2.067 172 A HA 0.125 4.445 4.320 0.000 0.000 0.217 172 A C 2.069 179.648 177.584 -0.008 0.000 1.156 172 A CA 1.103 53.134 52.037 -0.009 0.000 0.683 172 A CB 0.009 19.006 19.000 -0.004 0.000 0.808 172 A HN 0.219 nan 8.150 nan 0.000 0.455 173 A N -0.836 121.978 122.820 -0.009 0.000 2.423 173 A HA 0.441 4.761 4.320 0.000 0.000 0.246 173 A C 0.419 177.991 177.584 -0.020 0.000 1.278 173 A CA 0.476 52.506 52.037 -0.013 0.000 0.903 173 A CB -0.456 18.537 19.000 -0.011 0.000 0.997 173 A HN 0.499 nan 8.150 nan 0.000 0.510 174 E N -1.109 119.078 120.200 -0.021 0.000 2.476 174 E HA -0.143 4.207 4.350 0.000 0.000 0.251 174 E C -0.668 175.910 176.600 -0.036 0.000 1.130 174 E CA 0.558 56.942 56.400 -0.027 0.000 0.736 174 E CB -2.021 27.663 29.700 -0.028 0.000 1.298 174 E HN 0.335 nan 8.360 nan 0.000 0.400 175 V N 0.812 120.706 119.914 -0.034 0.000 2.350 175 V HA 0.319 4.440 4.120 0.000 0.000 0.276 175 V C 0.399 176.470 176.094 -0.038 0.000 1.028 175 V CA -0.415 61.859 62.300 -0.042 0.000 0.860 175 V CB 1.540 33.337 31.823 -0.044 0.000 0.990 175 V HN 0.052 nan 8.190 nan 0.000 0.453 176 K N 2.197 122.569 120.400 -0.047 0.000 2.168 176 K HA 0.846 5.166 4.320 0.000 0.000 0.239 176 K C 0.998 177.586 176.600 -0.020 0.000 0.999 176 K CA 0.347 56.617 56.287 -0.027 0.000 0.900 176 K CB 1.413 33.900 32.500 -0.021 0.000 1.111 176 K HN 0.803 nan 8.250 nan 0.000 0.452 177 G N 0.011 108.807 108.800 -0.006 0.000 2.238 177 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 177 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 177 G C -0.218 174.613 174.900 -0.115 0.000 0.996 177 G CA -0.367 44.721 45.100 -0.020 0.000 0.632 177 G HN 0.333 nan 8.290 nan 0.000 0.503 178 I N 2.035 122.527 120.570 -0.130 0.000 2.325 178 I HA 0.575 4.745 4.170 0.000 0.000 0.291 178 I C 0.014 175.909 176.117 -0.370 0.000 1.019 178 I CA -0.187 60.969 61.300 -0.241 0.000 1.302 178 I CB 0.993 38.909 38.000 -0.139 0.000 1.401 178 I HN 0.146 nan 8.210 nan 0.000 0.485 179 D N 5.386 125.343 120.400 -0.739 0.000 2.687 179 D HA 0.671 5.311 4.640 0.000 0.000 0.264 179 D C -1.569 174.155 176.300 -0.960 0.000 1.091 179 D CA -0.223 53.358 54.000 -0.698 0.000 1.123 179 D CB 1.925 42.315 40.800 -0.684 0.000 1.407 179 D HN 0.177 nan 8.370 nan 0.000 0.591 180 F N 0.182 120.049 119.950 -0.139 0.000 2.607 180 F HA 0.301 4.828 4.527 -0.000 0.000 0.322 180 F C 0.349 176.337 175.800 0.312 0.000 1.176 180 F CA -0.849 57.226 58.000 0.125 0.000 0.977 180 F CB 1.952 41.002 39.000 0.084 0.000 1.242 180 F HN 0.141 nan 8.300 nan 0.000 0.465 181 T N -1.465 113.406 114.554 0.530 0.000 2.847 181 T HA 0.664 5.014 4.350 0.000 0.000 0.279 181 T C 0.136 175.022 174.700 0.310 0.000 0.984 181 T CA -0.540 61.773 62.100 0.355 0.000 0.988 181 T CB 1.594 70.584 68.868 0.203 0.000 1.040 181 T HN 0.632 nan 8.240 nan 0.000 0.528 182 T N -1.359 113.296 114.554 0.168 0.000 2.918 182 T HA 0.714 5.065 4.350 0.000 0.000 0.286 182 T C -0.416 174.259 174.700 -0.043 0.000 1.026 182 T CA -0.813 61.287 62.100 -0.000 0.000 1.031 182 T CB 1.519 70.361 68.868 -0.044 0.000 1.046 182 T HN 0.640 nan 8.240 nan 0.000 0.479 183 S N 2.047 117.670 115.700 -0.128 0.000 2.564 183 S HA 0.673 5.143 4.470 0.000 0.000 0.274 183 S C -2.860 171.672 174.600 -0.113 0.000 1.124 183 S CA -1.143 57.007 58.200 -0.083 0.000 0.869 183 S CB 1.846 65.020 63.200 -0.043 0.000 1.105 183 S HN 0.662 nan 8.310 nan 0.000 0.472 184 P HA 0.327 nan 4.420 nan 0.000 0.268 184 P C -1.011 176.248 177.300 -0.067 0.000 1.205 184 P CA -0.156 62.900 63.100 -0.073 0.000 0.771 184 P CB 0.282 31.954 31.700 -0.047 0.000 0.858 185 N N 1.250 119.903 118.700 -0.078 0.000 2.336 185 N HA 0.363 5.103 4.740 0.000 0.000 0.290 185 N C -1.282 174.177 175.510 -0.084 0.000 1.058 185 N CA -0.851 52.163 53.050 -0.061 0.000 0.865 185 N CB 1.193 39.644 38.487 -0.059 0.000 1.581 185 N HN -0.017 nan 8.380 nan 0.000 0.480 186 R N 1.615 122.070 120.500 -0.074 0.000 2.267 186 R HA 0.425 4.766 4.340 0.000 0.000 0.319 186 R C -0.825 175.323 176.300 -0.253 0.000 1.067 186 R CA -0.076 55.907 56.100 -0.195 0.000 0.936 186 R CB 0.393 30.599 30.300 -0.157 0.000 1.006 186 R HN 0.466 nan 8.270 nan 0.000 0.452 187 S N 3.997 119.474 115.700 -0.372 0.000 2.451 187 S HA 0.411 4.881 4.470 0.000 0.000 0.301 187 S C -1.316 173.006 174.600 -0.463 0.000 1.116 187 S CA -0.543 57.497 58.200 -0.266 0.000 1.093 187 S CB 0.356 63.460 63.200 -0.160 0.000 1.017 187 S HN 0.547 nan 8.310 nan 0.000 0.482 188 Y N 5.411 125.684 120.300 -0.046 0.000 2.919 188 Y HA 0.352 4.902 4.550 -0.000 0.000 0.341 188 Y C -1.519 174.337 175.900 -0.073 0.000 1.045 188 Y CA -1.952 56.114 58.100 -0.058 0.000 1.218 188 Y CB 0.944 39.390 38.460 -0.023 0.000 1.137 188 Y HN 0.580 nan 8.280 nan 0.000 0.577 189 P HA -0.105 nan 4.420 nan 0.000 0.231 189 P C 0.412 177.674 177.300 -0.064 0.000 1.158 189 P CA 1.162 64.237 63.100 -0.042 0.000 0.763 189 P CB 0.542 32.197 31.700 -0.075 0.000 0.805 190 N N -0.612 118.020 118.700 -0.115 0.000 2.392 190 N HA 0.019 4.760 4.740 0.000 0.000 0.177 190 N C 1.528 177.046 175.510 0.013 0.000 1.066 190 N CA 1.126 54.078 53.050 -0.164 0.000 0.895 190 N CB 0.434 38.541 38.487 -0.633 0.000 0.988 190 N HN 0.186 nan 8.380 nan 0.000 0.457 191 G N 1.627 110.463 108.800 0.059 0.000 2.559 191 G HA2 -0.338 3.622 3.960 0.000 0.000 0.282 191 G HA3 -0.338 3.622 3.960 0.000 0.000 0.282 191 G C -0.175 174.791 174.900 0.110 0.000 1.177 191 G CA 0.038 45.187 45.100 0.082 0.000 0.960 191 G HN 0.418 nan 8.290 nan 0.000 0.540 192 Q N 0.551 120.421 119.800 0.116 0.000 2.323 192 Q HA 0.578 4.918 4.340 0.000 0.000 0.257 192 Q C -1.473 174.664 176.000 0.230 0.000 1.022 192 Q CA -0.391 55.484 55.803 0.120 0.000 0.919 192 Q CB -0.040 28.740 28.738 0.070 0.000 1.220 192 Q HN 0.785 nan 8.270 nan 0.000 0.427 193 F N 3.566 123.525 119.950 0.015 0.000 3.482 193 F HA 0.332 4.859 4.527 0.000 0.000 0.383 193 F C -0.130 175.702 175.800 0.052 0.000 1.242 193 F CA 0.276 58.298 58.000 0.037 0.000 1.339 193 F CB 0.582 39.617 39.000 0.057 0.000 1.855 193 F HN 0.735 nan 8.300 nan 0.000 0.731 194 A N 3.041 125.781 122.820 -0.133 0.000 2.624 194 A HA -0.284 4.036 4.320 0.000 0.000 0.302 194 A C 1.591 179.243 177.584 0.112 0.000 1.504 194 A CA 1.330 53.353 52.037 -0.024 0.000 0.804 194 A CB -2.072 16.922 19.000 -0.011 0.000 1.020 194 A HN 0.877 nan 8.150 nan 0.000 0.444 195 S N -0.159 115.581 115.700 0.068 0.000 2.365 195 S HA -0.213 4.257 4.470 0.000 0.000 0.225 195 S C 2.180 176.793 174.600 0.021 0.000 1.039 195 S CA 1.850 60.067 58.200 0.028 0.000 1.033 195 S CB -0.300 62.895 63.200 -0.008 0.000 0.887 195 S HN 0.981 nan 8.310 nan 0.000 0.447 196 S N 0.920 116.649 115.700 0.048 0.000 2.383 196 S HA -0.003 4.467 4.470 0.000 0.000 0.227 196 S C 1.524 176.194 174.600 0.116 0.000 1.026 196 S CA 0.843 59.077 58.200 0.057 0.000 0.981 196 S CB -0.408 62.826 63.200 0.056 0.000 0.818 196 S HN 0.491 nan 8.310 nan 0.000 0.472 197 F N 2.642 122.581 119.950 -0.019 0.000 2.113 197 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 197 F C 1.903 177.712 175.800 0.014 0.000 1.103 197 F CA 0.874 58.870 58.000 -0.007 0.000 1.248 197 F CB -0.358 38.633 39.000 -0.015 0.000 0.999 197 F HN 0.064 nan 8.300 nan 0.000 0.475 198 I N 0.103 120.705 120.570 0.052 0.000 2.252 198 I HA 0.021 4.191 4.170 0.000 0.000 0.245 198 I C 1.688 177.789 176.117 -0.026 0.000 1.102 198 I CA 1.434 62.732 61.300 -0.003 0.000 1.385 198 I CB -2.031 36.056 38.000 0.145 0.000 1.064 198 I HN 0.304 nan 8.210 nan 0.000 0.414 199 G N 1.311 110.093 108.800 -0.031 0.000 2.725 199 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 199 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 199 G C -0.674 174.187 174.900 -0.064 0.000 1.357 199 G CA -0.509 44.563 45.100 -0.047 0.000 0.866 199 G HN 0.240 nan 8.290 nan 0.000 0.548 200 L N -0.100 121.106 121.223 -0.029 0.000 2.381 200 L HA 0.782 5.122 4.340 0.000 0.000 0.268 200 L C 0.550 177.478 176.870 0.096 0.000 0.997 200 L CA -0.639 54.216 54.840 0.025 0.000 0.818 200 L CB 2.209 44.243 42.059 -0.041 0.000 1.310 200 L HN 1.313 nan 8.230 nan 0.000 0.416 201 A N 2.633 125.566 122.820 0.188 0.000 2.318 201 A HA 0.810 5.130 4.320 0.000 0.000 0.324 201 A C -0.896 176.744 177.584 0.093 0.000 1.170 201 A CA -0.406 51.690 52.037 0.099 0.000 0.810 201 A CB 1.390 20.427 19.000 0.062 0.000 1.198 201 A HN 0.742 nan 8.150 nan 0.000 0.484 202 Q N 0.424 120.259 119.800 0.059 0.000 2.451 202 Q HA 0.506 4.846 4.340 0.000 0.000 0.281 202 Q C -1.060 174.978 176.000 0.063 0.000 1.099 202 Q CA -1.009 54.829 55.803 0.060 0.000 0.806 202 Q CB 2.500 31.271 28.738 0.056 0.000 1.419 202 Q HN 0.698 nan 8.270 nan 0.000 0.427 203 L N 2.180 123.437 121.223 0.057 0.000 2.499 203 L HA 0.123 4.463 4.340 0.000 0.000 0.273 203 L C -0.941 175.993 176.870 0.106 0.000 1.195 203 L CA 1.037 55.913 54.840 0.060 0.000 0.882 203 L CB -0.120 41.956 42.059 0.029 0.000 1.133 203 L HN 0.663 nan 8.230 nan 0.000 0.483 204 H N 2.943 122.010 119.070 -0.004 0.000 2.759 204 H HA 0.351 4.907 4.556 0.000 0.000 0.354 204 H C -1.050 174.275 175.328 -0.005 0.000 1.074 204 H CA -0.713 55.333 56.048 -0.003 0.000 1.226 204 H CB 1.119 30.879 29.762 -0.003 0.000 1.648 204 H HN 0.709 nan 8.280 nan 0.000 0.529 205 E N 5.197 125.059 120.200 -0.562 0.000 1.996 205 E HA 0.056 4.406 4.350 0.000 0.000 0.280 205 E C -0.274 175.920 176.600 -0.676 0.000 1.092 205 E CA -0.668 55.464 56.400 -0.448 0.000 0.862 205 E CB 0.178 29.726 29.700 -0.253 0.000 1.066 205 E HN 0.742 nan 8.360 nan 0.000 0.396 206 N N 3.424 121.920 118.700 -0.340 0.000 2.415 206 N HA -0.071 4.669 4.740 0.000 0.000 0.248 206 N C 0.389 175.867 175.510 -0.053 0.000 1.271 206 N CA -0.221 52.789 53.050 -0.068 0.000 0.913 206 N CB 0.801 39.347 38.487 0.098 0.000 1.129 206 N HN 0.379 nan 8.380 nan 0.000 0.444 207 E N 0.260 120.468 120.200 0.014 0.000 2.200 207 E HA -0.269 4.081 4.350 0.000 0.000 0.211 207 E C 0.383 176.974 176.600 -0.016 0.000 1.048 207 E CA 2.205 58.606 56.400 0.002 0.000 0.851 207 E CB -0.312 29.400 29.700 0.021 0.000 0.747 207 E HN 0.741 nan 8.360 nan 0.000 0.462 208 D N -1.031 119.361 120.400 -0.013 0.000 2.538 208 D HA 0.143 4.783 4.640 0.000 0.000 0.234 208 D C 0.886 177.169 176.300 -0.027 0.000 1.191 208 D CA 0.481 54.471 54.000 -0.016 0.000 0.828 208 D CB -0.042 40.753 40.800 -0.008 0.000 0.981 208 D HN 0.302 nan 8.370 nan 0.000 0.490 209 G N 0.129 108.903 108.800 -0.044 0.000 2.166 209 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 209 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 209 G C 0.301 175.170 174.900 -0.052 0.000 0.986 209 G CA 0.523 45.591 45.100 -0.052 0.000 0.683 209 G HN 0.570 nan 8.290 nan 0.000 0.527 210 S N -0.475 115.197 115.700 -0.048 0.000 2.617 210 S HA 0.672 5.142 4.470 0.000 0.000 0.283 210 S C 0.127 174.698 174.600 -0.049 0.000 1.189 210 S CA -0.541 57.637 58.200 -0.037 0.000 1.036 210 S CB 0.847 64.036 63.200 -0.018 0.000 1.014 210 S HN 0.311 nan 8.310 nan 0.000 0.522 211 K N 2.605 122.985 120.400 -0.034 0.000 2.389 211 K HA 0.413 4.733 4.320 0.000 0.000 0.261 211 K C -0.972 175.628 176.600 0.000 0.000 1.014 211 K CA -0.428 55.842 56.287 -0.030 0.000 0.920 211 K CB 1.352 33.833 32.500 -0.032 0.000 1.149 211 K HN 0.652 nan 8.250 nan 0.000 0.444 212 S N 2.230 117.949 115.700 0.032 0.000 2.570 212 S HA 0.485 4.955 4.470 0.000 0.000 0.286 212 S C -0.209 174.427 174.600 0.061 0.000 1.099 212 S CA -1.050 57.172 58.200 0.037 0.000 0.913 212 S CB 0.953 64.174 63.200 0.034 0.000 1.085 212 S HN 0.405 nan 8.310 nan 0.000 0.480 213 L N 1.671 122.911 121.223 0.028 0.000 2.490 213 L HA 0.356 4.697 4.340 0.000 0.000 0.274 213 L C -0.597 176.283 176.870 0.017 0.000 1.201 213 L CA -0.228 54.625 54.840 0.022 0.000 0.869 213 L CB 0.436 42.491 42.059 -0.008 0.000 1.123 213 L HN 0.655 nan 8.230 nan 0.000 0.484 214 L N 2.839 124.070 121.223 0.013 0.000 2.470 214 L HA 0.592 4.932 4.340 0.000 0.000 0.268 214 L C 0.029 176.883 176.870 -0.027 0.000 0.964 214 L CA -0.019 54.801 54.840 -0.033 0.000 0.839 214 L CB 1.865 43.856 42.059 -0.114 0.000 1.276 214 L HN 0.472 nan 8.230 nan 0.000 0.403 215 G N 1.591 110.371 108.800 -0.032 0.000 2.361 215 G HA2 0.393 4.353 3.960 0.000 0.000 0.260 215 G HA3 0.393 4.353 3.960 0.000 0.000 0.260 215 G C 0.606 175.485 174.900 -0.034 0.000 1.261 215 G CA 0.412 45.500 45.100 -0.019 0.000 0.897 215 G HN 0.881 nan 8.290 nan 0.000 0.499 216 T N -1.571 112.971 114.554 -0.020 0.000 2.955 216 T HA 0.342 4.692 4.350 0.000 0.000 0.251 216 T C 1.023 175.708 174.700 -0.024 0.000 1.002 216 T CA 0.650 62.734 62.100 -0.027 0.000 0.970 216 T CB 0.177 69.036 68.868 -0.016 0.000 1.091 216 T HN 0.955 nan 8.240 nan 0.000 0.495 217 S N -0.647 115.039 115.700 -0.023 0.000 2.618 217 S HA 0.738 5.209 4.470 0.000 0.000 0.277 217 S C 0.709 175.286 174.600 -0.037 0.000 1.138 217 S CA -0.290 57.893 58.200 -0.027 0.000 0.844 217 S CB 1.272 64.457 63.200 -0.025 0.000 1.127 217 S HN 1.264 nan 8.310 nan 0.000 0.474 218 G N 1.835 110.608 108.800 -0.045 0.000 2.596 218 G HA2 -0.373 3.587 3.960 0.000 0.000 0.295 218 G HA3 -0.373 3.587 3.960 0.000 0.000 0.295 218 G C 0.758 175.587 174.900 -0.119 0.000 1.240 218 G CA 0.684 45.736 45.100 -0.081 0.000 0.985 218 G HN 1.119 nan 8.290 nan 0.000 0.555 219 M N -0.008 119.482 119.600 -0.184 0.000 2.159 219 M HA -0.040 4.440 4.480 0.000 0.000 0.263 219 M C 2.575 178.819 176.300 -0.093 0.000 1.063 219 M CA 2.449 57.636 55.300 -0.188 0.000 1.110 219 M CB -0.333 32.111 32.600 -0.259 0.000 1.374 219 M HN 0.629 nan 8.290 nan 0.000 0.411 220 E N -0.394 119.776 120.200 -0.050 0.000 2.085 220 E HA -0.215 4.135 4.350 0.000 0.000 0.194 220 E C 2.027 178.608 176.600 -0.031 0.000 0.994 220 E CA 1.794 58.184 56.400 -0.017 0.000 0.801 220 E CB -0.402 29.317 29.700 0.032 0.000 0.743 220 E HN 0.532 nan 8.360 nan 0.000 0.453 221 S N 0.179 115.856 115.700 -0.039 0.000 2.348 221 S HA -0.067 4.404 4.470 0.000 0.000 0.219 221 S C 2.262 176.835 174.600 -0.046 0.000 1.033 221 S CA 1.270 59.444 58.200 -0.043 0.000 0.974 221 S CB -0.076 63.099 63.200 -0.041 0.000 0.868 221 S HN 0.071 nan 8.310 nan 0.000 0.459 222 S N 1.237 116.905 115.700 -0.054 0.000 2.383 222 S HA 0.117 4.587 4.470 0.000 0.000 0.229 222 S C 1.319 175.891 174.600 -0.046 0.000 1.030 222 S CA 1.149 59.318 58.200 -0.052 0.000 1.002 222 S CB -0.345 62.816 63.200 -0.066 0.000 0.829 222 S HN 0.528 nan 8.310 nan 0.000 0.467 223 L N 1.479 122.672 121.223 -0.051 0.000 2.791 223 L HA 0.252 4.592 4.340 0.000 0.000 0.239 223 L C 1.498 178.347 176.870 -0.035 0.000 1.203 223 L CA -0.174 54.642 54.840 -0.041 0.000 1.002 223 L CB -0.474 41.558 42.059 -0.045 0.000 1.295 223 L HN 0.197 nan 8.230 nan 0.000 0.504 224 N N 0.595 119.274 118.700 -0.036 0.000 2.104 224 N HA -0.191 4.549 4.740 0.000 0.000 0.190 224 N C 1.896 177.389 175.510 -0.029 0.000 1.024 224 N CA 1.789 54.818 53.050 -0.034 0.000 0.853 224 N CB 0.190 38.653 38.487 -0.041 0.000 1.008 224 N HN 0.141 nan 8.380 nan 0.000 0.424 225 S N 0.023 115.708 115.700 -0.025 0.000 2.359 225 S HA -0.148 4.322 4.470 0.000 0.000 0.223 225 S C 1.956 176.546 174.600 -0.016 0.000 1.039 225 S CA 1.403 59.591 58.200 -0.019 0.000 1.042 225 S CB -0.409 62.781 63.200 -0.016 0.000 0.915 225 S HN 0.356 nan 8.310 nan 0.000 0.439 226 I N 0.999 121.560 120.570 -0.016 0.000 2.252 226 I HA -0.152 4.018 4.170 0.000 0.000 0.245 226 I C 2.112 178.221 176.117 -0.014 0.000 1.102 226 I CA 1.073 62.366 61.300 -0.012 0.000 1.385 226 I CB -0.304 37.691 38.000 -0.010 0.000 1.064 226 I HN 0.201 nan 8.210 nan 0.000 0.414 227 L N 0.385 121.595 121.223 -0.021 0.000 2.109 227 L HA 0.016 4.356 4.340 0.000 0.000 0.207 227 L C 1.469 178.322 176.870 -0.027 0.000 1.086 227 L CA 0.074 54.897 54.840 -0.028 0.000 0.760 227 L CB -0.410 41.627 42.059 -0.037 0.000 0.910 227 L HN 0.162 nan 8.230 nan 0.000 0.437 228 A N 0.213 123.018 122.820 -0.024 0.000 2.401 228 A HA 0.487 4.807 4.320 0.000 0.000 0.259 228 A C 0.437 178.012 177.584 -0.015 0.000 1.103 228 A CA 0.115 52.139 52.037 -0.021 0.000 0.789 228 A CB 0.160 19.148 19.000 -0.019 0.000 1.035 228 A HN 0.225 nan 8.150 nan 0.000 0.491 229 G N 1.194 109.985 108.800 -0.014 0.000 2.420 229 G HA2 0.489 4.449 3.960 0.000 0.000 0.284 229 G HA3 0.489 4.449 3.960 0.000 0.000 0.284 229 G C 0.094 174.990 174.900 -0.006 0.000 1.177 229 G CA -0.210 44.884 45.100 -0.010 0.000 0.841 229 G HN 0.744 nan 8.290 nan 0.000 0.527 230 T N 1.903 116.455 114.554 -0.004 0.000 2.913 230 T HA 0.245 4.595 4.350 0.000 0.000 0.297 230 T C -0.060 174.640 174.700 -0.001 0.000 1.029 230 T CA -0.195 61.904 62.100 -0.002 0.000 1.104 230 T CB 1.195 70.062 68.868 -0.001 0.000 0.964 230 T HN 0.434 nan 8.240 nan 0.000 0.532 231 D N 0.000 120.401 120.400 0.001 0.000 6.856 231 D HA 0.000 4.640 4.640 0.000 0.000 0.175 231 D CA 0.000 54.001 54.000 0.001 0.000 0.868 231 D CB 0.000 40.802 40.800 0.003 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683