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 3eti_1_D DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVMN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.287 176.300 -0.021 0.000 2.045 34 D CA 0.000 54.009 54.000 0.015 0.000 0.868 34 D CB 0.000 40.826 40.800 0.043 0.000 0.688 35 L N 2.300 123.473 121.223 -0.084 0.000 2.017 35 L HA 0.137 4.477 4.340 0.000 0.000 0.208 35 L C 0.395 177.186 176.870 -0.131 0.000 1.073 35 L CA 1.854 56.578 54.840 -0.194 0.000 0.745 35 L CB 0.051 41.808 42.059 -0.505 0.000 0.894 35 L HN 0.457 nan 8.230 nan 0.000 0.432 36 I N 0.853 121.387 120.570 -0.060 0.000 2.389 36 I HA 0.274 4.444 4.170 0.000 0.000 0.288 36 I C -0.719 175.531 176.117 0.221 0.000 0.999 36 I CA -0.504 60.839 61.300 0.071 0.000 1.129 36 I CB 1.192 39.245 38.000 0.087 0.000 1.288 36 I HN -0.042 nan 8.210 nan 0.000 0.444 37 L N 7.213 128.555 121.223 0.199 0.000 2.331 37 L HA 0.571 4.912 4.340 0.000 0.000 0.275 37 L C -2.173 174.715 176.870 0.031 0.000 1.022 37 L CA -1.847 53.079 54.840 0.143 0.000 0.812 37 L CB 1.784 43.876 42.059 0.055 0.000 1.257 37 L HN 0.341 nan 8.230 nan 0.000 0.435 38 P HA 0.060 nan 4.420 nan 0.000 0.274 38 P C 0.005 177.166 177.300 -0.231 0.000 1.231 38 P CA -0.200 62.466 63.100 -0.722 0.000 0.790 38 P CB 0.419 31.598 31.700 -0.868 0.000 0.951 39 F N -0.736 119.169 119.950 -0.074 0.000 2.776 39 F HA 0.401 4.928 4.527 0.001 0.000 0.300 39 F C 0.126 175.984 175.800 0.097 0.000 1.116 39 F CA -0.396 57.622 58.000 0.029 0.000 1.375 39 F CB -0.170 38.877 39.000 0.077 0.000 1.109 39 F HN 0.139 nan 8.300 nan 0.000 0.585 40 Y N 0.973 121.009 120.300 -0.439 0.000 2.558 40 Y HA 0.494 5.044 4.550 0.000 0.000 0.333 40 Y C -1.480 174.290 175.900 -0.216 0.000 1.125 40 Y CA -1.816 56.106 58.100 -0.296 0.000 1.039 40 Y CB 1.526 39.775 38.460 -0.352 0.000 1.331 40 Y HN -0.205 nan 8.280 nan 0.000 0.456 41 K N 3.866 123.930 120.400 -0.561 0.000 2.545 41 K HA 0.751 5.071 4.320 0.000 0.000 0.252 41 K C -1.492 174.944 176.600 -0.274 0.000 0.948 41 K CA -0.883 55.249 56.287 -0.259 0.000 0.827 41 K CB 1.831 34.162 32.500 -0.282 0.000 1.128 41 K HN 0.615 nan 8.250 nan 0.000 0.429 42 A N 2.918 125.776 122.820 0.065 0.000 2.412 42 A HA 0.639 4.960 4.320 0.000 0.000 0.334 42 A C 0.760 178.376 177.584 0.053 0.000 1.419 42 A CA 0.298 52.374 52.037 0.066 0.000 0.930 42 A CB 0.021 19.153 19.000 0.220 0.000 1.149 42 A HN 0.936 nan 8.150 nan 0.000 0.515 43 G N 2.459 111.252 108.800 -0.012 0.000 2.561 43 G HA2 -0.317 3.643 3.960 0.000 0.000 0.289 43 G HA3 -0.317 3.643 3.960 0.000 0.000 0.289 43 G C 0.923 175.808 174.900 -0.026 0.000 1.169 43 G CA 0.529 45.624 45.100 -0.009 0.000 0.980 43 G HN 0.681 nan 8.290 nan 0.000 0.550 44 K N 0.331 120.721 120.400 -0.016 0.000 2.487 44 K HA 0.234 4.554 4.320 0.000 0.000 0.192 44 K C 0.835 177.404 176.600 -0.051 0.000 1.027 44 K CA 0.549 56.819 56.287 -0.028 0.000 1.054 44 K CB 0.501 32.990 32.500 -0.018 0.000 0.824 44 K HN 0.335 nan 8.250 nan 0.000 0.510 45 V N 2.291 122.171 119.914 -0.057 0.000 2.368 45 V HA 0.100 4.221 4.120 0.000 0.000 0.266 45 V C 0.206 176.169 176.094 -0.219 0.000 1.045 45 V CA -0.355 61.847 62.300 -0.163 0.000 0.899 45 V CB 1.141 32.868 31.823 -0.160 0.000 1.006 45 V HN 0.026 nan 8.190 nan 0.000 0.470 46 S N 4.999 120.532 115.700 -0.279 0.000 2.525 46 S HA 0.750 5.220 4.470 0.000 0.000 0.290 46 S C -0.675 173.620 174.600 -0.508 0.000 1.152 46 S CA -0.295 57.731 58.200 -0.291 0.000 1.072 46 S CB 0.875 63.977 63.200 -0.163 0.000 1.027 46 S HN 0.466 nan 8.310 nan 0.000 0.500 47 F N 2.084 121.758 119.950 -0.460 0.000 2.482 47 F HA 0.564 5.092 4.527 0.000 0.000 0.331 47 F C -0.437 174.890 175.800 -0.788 0.000 1.115 47 F CA -0.687 56.995 58.000 -0.530 0.000 0.955 47 F CB 1.099 39.617 39.000 -0.804 0.000 1.136 47 F HN 0.481 nan 8.300 nan 0.000 0.452 48 Y N 0.849 121.204 120.300 0.092 0.000 2.545 48 Y HA 0.450 5.000 4.550 0.000 0.000 0.348 48 Y C -0.527 175.720 175.900 0.578 0.000 1.002 48 Y CA -1.057 57.226 58.100 0.304 0.000 1.039 48 Y CB 2.169 40.755 38.460 0.210 0.000 1.271 48 Y HN 0.450 nan 8.280 nan 0.000 0.467 49 Q N 1.422 121.647 119.800 0.708 0.000 2.333 49 Q HA 0.744 5.084 4.340 0.000 0.000 0.267 49 Q C -0.869 175.353 176.000 0.371 0.000 1.012 49 Q CA -0.610 55.486 55.803 0.490 0.000 0.824 49 Q CB 1.900 30.808 28.738 0.283 0.000 1.290 49 Q HN 0.977 nan 8.270 nan 0.000 0.449 50 G N 2.507 111.518 108.800 0.352 0.000 2.338 50 G HA2 0.147 4.107 3.960 0.000 0.000 0.295 50 G HA3 0.147 4.107 3.960 0.000 0.000 0.295 50 G C -1.702 173.330 174.900 0.220 0.000 1.461 50 G CA -0.863 44.375 45.100 0.230 0.000 0.817 50 G HN 0.586 nan 8.290 nan 0.000 0.556 51 D N -0.178 120.258 120.400 0.061 0.000 2.399 51 D HA 0.218 4.858 4.640 0.000 0.000 0.241 51 D C 1.640 177.884 176.300 -0.092 0.000 1.133 51 D CA -0.515 53.427 54.000 -0.096 0.000 0.890 51 D CB 1.860 42.593 40.800 -0.110 0.000 1.201 51 D HN 0.237 nan 8.370 nan 0.000 0.432 52 L N 2.388 123.516 121.223 -0.159 0.000 2.012 52 L HA -0.228 4.113 4.340 0.000 0.000 0.210 52 L C 1.759 178.429 176.870 -0.334 0.000 1.073 52 L CA 1.958 56.632 54.840 -0.276 0.000 0.748 52 L CB -0.502 41.445 42.059 -0.186 0.000 0.891 52 L HN 0.491 nan 8.230 nan 0.000 0.431 53 D N -1.232 119.035 120.400 -0.221 0.000 2.117 53 D HA -0.170 4.470 4.640 0.000 0.000 0.197 53 D C 2.038 178.274 176.300 -0.107 0.000 0.987 53 D CA 1.778 55.670 54.000 -0.181 0.000 0.829 53 D CB -1.054 39.821 40.800 0.126 0.000 0.961 53 D HN 0.283 nan 8.370 nan 0.000 0.460 54 V N 1.084 120.989 119.914 -0.015 0.000 2.287 54 V HA -0.245 3.876 4.120 0.000 0.000 0.248 54 V C 2.892 179.061 176.094 0.124 0.000 1.053 54 V CA 1.478 63.858 62.300 0.134 0.000 1.027 54 V CB -0.677 31.250 31.823 0.174 0.000 0.646 54 V HN 0.215 nan 8.190 nan 0.000 0.447 55 L N -0.811 120.384 121.223 -0.046 0.000 2.046 55 L HA -0.174 4.166 4.340 0.000 0.000 0.208 55 L C 2.393 179.142 176.870 -0.201 0.000 1.077 55 L CA 1.651 56.413 54.840 -0.130 0.000 0.747 55 L CB -0.523 41.380 42.059 -0.260 0.000 0.896 55 L HN 0.273 nan 8.230 nan 0.000 0.432 56 I N 0.036 120.419 120.570 -0.312 0.000 2.179 56 I HA -0.326 3.845 4.170 0.000 0.000 0.242 56 I C 2.336 178.324 176.117 -0.216 0.000 1.088 56 I CA 1.574 62.674 61.300 -0.333 0.000 1.357 56 I CB -0.431 37.192 38.000 -0.629 0.000 1.051 56 I HN 0.338 nan 8.210 nan 0.000 0.409 57 N N 0.833 119.397 118.700 -0.227 0.000 2.061 57 N HA -0.219 4.521 4.740 0.000 0.000 0.193 57 N C 1.623 176.860 175.510 -0.455 0.000 1.030 57 N CA 2.016 54.849 53.050 -0.362 0.000 0.856 57 N CB -0.128 37.988 38.487 -0.618 0.000 1.023 57 N HN 0.194 nan 8.380 nan 0.000 0.424 58 F N -0.400 119.507 119.950 -0.071 0.000 2.374 58 F HA 0.283 4.811 4.527 0.000 0.000 0.291 58 F C 1.799 177.540 175.800 -0.098 0.000 1.084 58 F CA 0.234 58.193 58.000 -0.068 0.000 1.413 58 F CB -0.182 38.784 39.000 -0.056 0.000 1.099 58 F HN -0.016 nan 8.300 nan 0.000 0.534 59 L N -0.330 120.888 121.223 -0.007 0.000 2.313 59 L HA -0.004 4.337 4.340 0.000 0.000 0.214 59 L C 0.144 176.972 176.870 -0.070 0.000 1.119 59 L CA 0.570 55.351 54.840 -0.098 0.000 0.809 59 L CB -0.747 41.156 42.059 -0.259 0.000 0.933 59 L HN 0.152 nan 8.230 nan 0.000 0.449 60 E N -0.624 119.532 120.200 -0.074 0.000 2.271 60 E HA -0.154 4.196 4.350 0.000 0.000 0.223 60 E C -2.134 174.445 176.600 -0.034 0.000 1.223 60 E CA -0.310 56.062 56.400 -0.047 0.000 0.704 60 E CB -1.414 28.272 29.700 -0.022 0.000 1.194 60 E HN 0.385 nan 8.360 nan 0.000 0.375 61 P HA 0.010 nan 4.420 nan 0.000 0.272 61 P C 0.079 177.378 177.300 -0.002 0.000 1.223 61 P CA -0.015 63.063 63.100 -0.037 0.000 0.784 61 P CB 0.783 32.444 31.700 -0.065 0.000 0.923 62 D N -0.052 120.354 120.400 0.009 0.000 2.240 62 D HA 0.052 4.692 4.640 0.000 0.000 0.206 62 D C 0.230 176.530 176.300 0.000 0.000 0.963 62 D CA 1.046 55.057 54.000 0.018 0.000 0.863 62 D CB 0.450 41.257 40.800 0.012 0.000 0.973 62 D HN 0.100 nan 8.370 nan 0.000 0.501 63 V N 2.063 121.973 119.914 -0.007 0.000 2.525 63 V HA 0.241 4.361 4.120 0.000 0.000 0.299 63 V C -0.866 175.220 176.094 -0.013 0.000 1.034 63 V CA -0.882 61.412 62.300 -0.010 0.000 0.863 63 V CB 2.591 34.409 31.823 -0.008 0.000 0.999 63 V HN -0.070 nan 8.190 nan 0.000 0.423 64 L N 6.680 127.891 121.223 -0.021 0.000 2.296 64 L HA 0.669 5.009 4.340 0.000 0.000 0.286 64 L C -0.286 176.579 176.870 -0.009 0.000 1.023 64 L CA -0.091 54.738 54.840 -0.018 0.000 0.812 64 L CB 1.801 43.825 42.059 -0.060 0.000 1.223 64 L HN 0.444 nan 8.230 nan 0.000 0.421 65 V N 4.956 124.889 119.914 0.031 0.000 2.461 65 V HA 0.321 4.441 4.120 0.000 0.000 0.275 65 V C 0.185 176.280 176.094 0.003 0.000 1.047 65 V CA -0.572 61.727 62.300 -0.003 0.000 0.955 65 V CB 1.062 32.883 31.823 -0.004 0.000 0.988 65 V HN 0.847 nan 8.190 nan 0.000 0.471 66 N N 3.737 122.402 118.700 -0.059 0.000 2.438 66 N HA 0.446 5.186 4.740 0.000 0.000 0.282 66 N C -0.059 175.410 175.510 -0.068 0.000 1.037 66 N CA -0.370 52.646 53.050 -0.057 0.000 0.942 66 N CB 1.667 40.087 38.487 -0.111 0.000 1.136 66 N HN 0.804 nan 8.380 nan 0.000 0.481 67 A N 2.823 125.603 122.820 -0.066 0.000 2.915 67 A HA 0.581 4.902 4.320 0.000 0.000 0.292 67 A C 0.292 177.822 177.584 -0.089 0.000 1.632 67 A CA -0.466 51.498 52.037 -0.121 0.000 1.337 67 A CB -1.094 17.795 19.000 -0.186 0.000 1.111 67 A HN 0.769 nan 8.150 nan 0.000 0.569 68 A N 2.918 125.719 122.820 -0.033 0.000 2.279 68 A HA 0.620 4.941 4.320 0.000 0.000 0.303 68 A C 0.300 177.945 177.584 0.102 0.000 1.108 68 A CA -0.545 51.517 52.037 0.042 0.000 0.830 68 A CB 0.303 19.322 19.000 0.032 0.000 1.106 68 A HN 0.948 nan 8.150 nan 0.000 0.493 69 N N -0.326 118.443 118.700 0.115 0.000 2.477 69 N HA 0.483 5.223 4.740 0.000 0.000 0.284 69 N C 0.958 176.520 175.510 0.086 0.000 1.182 69 N CA -0.110 53.062 53.050 0.204 0.000 0.949 69 N CB 1.020 39.638 38.487 0.218 0.000 1.204 69 N HN 0.449 nan 8.380 nan 0.000 0.526 70 G N -0.382 108.460 108.800 0.070 0.000 2.450 70 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 70 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 70 G C 0.365 175.286 174.900 0.035 0.000 1.130 70 G CA 1.244 46.364 45.100 0.034 0.000 0.760 70 G HN 0.896 nan 8.290 nan 0.000 0.557 71 D N -0.433 119.981 120.400 0.023 0.000 2.325 71 D HA 0.215 4.855 4.640 0.000 0.000 0.225 71 D C 1.201 177.485 176.300 -0.027 0.000 1.096 71 D CA -0.520 53.490 54.000 0.017 0.000 0.844 71 D CB -0.228 40.582 40.800 0.017 0.000 0.925 71 D HN 0.262 nan 8.370 nan 0.000 0.513 72 L N -0.851 120.322 121.223 -0.083 0.000 3.843 72 L HA -0.275 4.065 4.340 0.000 0.000 0.411 72 L C -0.168 176.380 176.870 -0.538 0.000 1.205 72 L CA 0.359 55.032 54.840 -0.278 0.000 0.945 72 L CB -1.510 40.512 42.059 -0.063 0.000 1.929 72 L HN 0.301 nan 8.230 nan 0.000 0.934 73 R N 0.557 120.869 120.500 -0.313 0.000 2.216 73 R HA 0.233 4.573 4.340 0.000 0.000 0.332 73 R C 0.282 176.428 176.300 -0.257 0.000 1.056 73 R CA -0.589 55.357 56.100 -0.257 0.000 0.901 73 R CB 0.447 30.698 30.300 -0.082 0.000 1.039 73 R HN 0.107 nan 8.270 nan 0.000 0.456 74 H N 3.266 122.364 119.070 0.046 0.000 2.923 74 H HA 0.099 4.656 4.556 0.000 0.000 0.251 74 H C 0.199 175.548 175.328 0.035 0.000 1.741 74 H CA -0.181 55.889 56.048 0.037 0.000 1.387 74 H CB -0.223 29.566 29.762 0.044 0.000 1.740 74 H HN 0.286 nan 8.280 nan 0.000 0.544 75 V N -0.870 119.103 119.914 0.099 0.000 2.769 75 V HA 0.976 5.096 4.120 0.000 0.000 0.312 75 V C 0.637 176.766 176.094 0.058 0.000 1.058 75 V CA -0.187 62.156 62.300 0.072 0.000 0.952 75 V CB 1.742 33.593 31.823 0.047 0.000 1.019 75 V HN 0.769 nan 8.190 nan 0.000 0.445 76 G N 1.926 110.760 108.800 0.056 0.000 2.555 76 G HA2 0.293 4.253 3.960 0.000 0.000 0.686 76 G HA3 0.293 4.253 3.960 0.000 0.000 0.686 76 G C 0.472 175.425 174.900 0.089 0.000 1.275 76 G CA -0.172 44.958 45.100 0.049 0.000 0.871 76 G HN 1.752 nan 8.290 nan 0.000 0.603 77 G N -1.171 107.705 108.800 0.126 0.000 2.470 77 G HA2 0.179 4.139 3.960 0.000 0.000 0.220 77 G HA3 0.179 4.139 3.960 0.000 0.000 0.220 77 G C 1.646 176.758 174.900 0.353 0.000 1.121 77 G CA 2.494 47.741 45.100 0.245 0.000 0.766 77 G HN 1.248 nan 8.290 nan 0.000 0.553 78 V N 0.809 120.864 119.914 0.236 0.000 2.403 78 V HA 0.138 4.258 4.120 0.000 0.000 0.239 78 V C 3.168 179.344 176.094 0.136 0.000 1.041 78 V CA 1.524 63.962 62.300 0.229 0.000 1.051 78 V CB -0.674 31.219 31.823 0.117 0.000 0.704 78 V HN 0.379 nan 8.190 nan 0.000 0.472 79 A N 0.378 123.253 122.820 0.092 0.000 1.902 79 A HA -0.255 4.066 4.320 0.000 0.000 0.217 79 A C 2.395 180.037 177.584 0.097 0.000 1.181 79 A CA 2.191 54.282 52.037 0.090 0.000 0.623 79 A CB -0.616 18.490 19.000 0.176 0.000 0.818 79 A HN 0.435 nan 8.150 nan 0.000 0.443 80 R N -0.358 120.209 120.500 0.111 0.000 2.092 80 R HA -0.059 4.282 4.340 0.000 0.000 0.231 80 R C 2.237 178.587 176.300 0.084 0.000 1.119 80 R CA 1.397 57.557 56.100 0.101 0.000 0.970 80 R CB -0.391 29.960 30.300 0.086 0.000 0.864 80 R HN 0.426 nan 8.270 nan 0.000 0.440 81 A N 1.170 124.042 122.820 0.087 0.000 1.930 81 A HA -0.077 4.244 4.320 0.000 0.000 0.217 81 A C 2.158 179.791 177.584 0.082 0.000 1.175 81 A CA 1.069 53.150 52.037 0.074 0.000 0.627 81 A CB -0.356 18.682 19.000 0.062 0.000 0.815 81 A HN 0.332 nan 8.150 nan 0.000 0.443 82 I N -0.521 120.082 120.570 0.056 0.000 2.202 82 I HA -0.210 3.961 4.170 0.000 0.000 0.242 82 I C 2.307 178.467 176.117 0.072 0.000 1.091 82 I CA 1.645 62.966 61.300 0.035 0.000 1.368 82 I CB -0.429 37.553 38.000 -0.029 0.000 1.058 82 I HN 0.280 nan 8.210 nan 0.000 0.410 83 D N 0.937 121.352 120.400 0.026 0.000 2.106 83 D HA -0.163 4.477 4.640 0.000 0.000 0.191 83 D C 2.228 178.572 176.300 0.073 0.000 0.997 83 D CA 1.345 55.364 54.000 0.032 0.000 0.834 83 D CB -0.087 40.748 40.800 0.059 0.000 0.956 83 D HN 0.047 nan 8.370 nan 0.000 0.448 84 V N 0.255 120.220 119.914 0.085 0.000 2.287 84 V HA -0.236 3.884 4.120 0.000 0.000 0.248 84 V C 2.313 178.463 176.094 0.092 0.000 1.053 84 V CA 1.701 64.046 62.300 0.076 0.000 1.027 84 V CB -0.687 31.178 31.823 0.070 0.000 0.646 84 V HN 0.213 nan 8.190 nan 0.000 0.447 85 F N 1.781 121.717 119.950 -0.023 0.000 2.202 85 F HA -0.197 4.331 4.527 0.001 0.000 0.301 85 F C 2.398 178.180 175.800 -0.029 0.000 1.082 85 F CA 1.837 59.818 58.000 -0.033 0.000 1.313 85 F CB -0.274 38.700 39.000 -0.045 0.000 1.024 85 F HN 0.319 nan 8.300 nan 0.000 0.495 86 T N -2.663 111.961 114.554 0.116 0.000 3.144 86 T HA 0.302 4.652 4.350 0.000 0.000 0.249 86 T C 1.449 176.139 174.700 -0.018 0.000 1.089 86 T CA 0.350 62.471 62.100 0.035 0.000 0.989 86 T CB -0.518 68.400 68.868 0.084 0.000 0.992 86 T HN 0.582 nan 8.240 nan 0.000 0.540 87 G N 0.725 109.505 108.800 -0.034 0.000 2.221 87 G HA2 0.096 4.056 3.960 0.000 0.000 0.265 87 G HA3 0.096 4.056 3.960 0.000 0.000 0.265 87 G C 1.057 175.959 174.900 0.003 0.000 1.041 87 G CA 0.311 45.392 45.100 -0.031 0.000 0.807 87 G HN 1.792 nan 8.290 nan 0.000 0.502 88 G N -1.181 107.635 108.800 0.027 0.000 2.176 88 G HA2 -0.311 3.650 3.960 0.000 0.000 0.253 88 G HA3 -0.311 3.650 3.960 0.000 0.000 0.253 88 G C 1.100 176.031 174.900 0.053 0.000 0.979 88 G CA 1.272 46.400 45.100 0.046 0.000 0.641 88 G HN 0.941 nan 8.290 nan 0.000 0.530 89 K N -0.599 119.826 120.400 0.042 0.000 2.148 89 K HA 0.172 4.492 4.320 0.000 0.000 0.204 89 K C 2.426 179.072 176.600 0.076 0.000 1.050 89 K CA 1.273 57.589 56.287 0.047 0.000 0.942 89 K CB -0.148 32.373 32.500 0.034 0.000 0.724 89 K HN 0.379 nan 8.250 nan 0.000 0.446 90 L N 1.026 122.294 121.223 0.075 0.000 2.046 90 L HA -0.172 4.168 4.340 0.000 0.000 0.208 90 L C 1.895 178.874 176.870 0.182 0.000 1.077 90 L CA 1.975 56.868 54.840 0.088 0.000 0.747 90 L CB -0.805 41.203 42.059 -0.085 0.000 0.896 90 L HN 0.048 nan 8.230 nan 0.000 0.432 91 T N -0.529 114.140 114.554 0.192 0.000 2.857 91 T HA -0.134 4.216 4.350 0.000 0.000 0.266 91 T C 1.889 176.694 174.700 0.176 0.000 1.048 91 T CA 1.300 63.564 62.100 0.273 0.000 1.139 91 T CB -0.072 68.931 68.868 0.224 0.000 0.874 91 T HN 0.328 nan 8.240 nan 0.000 0.455 92 K N 0.736 121.204 120.400 0.113 0.000 2.044 92 K HA -0.083 4.238 4.320 0.000 0.000 0.210 92 K C 2.544 179.175 176.600 0.053 0.000 1.049 92 K CA 1.059 57.388 56.287 0.069 0.000 0.927 92 K CB -0.063 32.461 32.500 0.041 0.000 0.713 92 K HN 0.129 nan 8.250 nan 0.000 0.443 93 R N 0.382 120.908 120.500 0.043 0.000 2.115 93 R HA -0.026 4.314 4.340 0.000 0.000 0.230 93 R C 2.311 178.564 176.300 -0.077 0.000 1.111 93 R CA 1.026 57.071 56.100 -0.091 0.000 0.976 93 R CB -0.484 29.706 30.300 -0.184 0.000 0.870 93 R HN 0.140 nan 8.270 nan 0.000 0.445 94 S N 1.185 117.016 115.700 0.218 0.000 2.371 94 S HA -0.058 4.412 4.470 0.000 0.000 0.224 94 S C 1.808 176.559 174.600 0.251 0.000 1.029 94 S CA 1.016 59.455 58.200 0.398 0.000 0.978 94 S CB -0.012 63.484 63.200 0.493 0.000 0.833 94 S HN 0.294 nan 8.310 nan 0.000 0.466 95 K N 1.245 121.741 120.400 0.159 0.000 2.044 95 K HA -0.149 4.171 4.320 0.000 0.000 0.210 95 K C 2.220 178.864 176.600 0.074 0.000 1.049 95 K CA 1.549 57.897 56.287 0.102 0.000 0.927 95 K CB -0.168 32.374 32.500 0.070 0.000 0.713 95 K HN 0.404 nan 8.250 nan 0.000 0.443 96 E N -0.344 119.881 120.200 0.042 0.000 2.058 96 E HA -0.251 4.100 4.350 0.000 0.000 0.194 96 E C 1.921 178.520 176.600 -0.001 0.000 0.997 96 E CA 1.488 57.886 56.400 -0.003 0.000 0.801 96 E CB -0.227 29.445 29.700 -0.045 0.000 0.746 96 E HN 0.348 nan 8.360 nan 0.000 0.450 97 Y N 1.367 121.605 120.300 -0.104 0.000 2.128 97 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 97 Y C 1.903 177.812 175.900 0.014 0.000 1.154 97 Y CA 1.500 59.554 58.100 -0.076 0.000 1.149 97 Y CB -0.176 38.261 38.460 -0.038 0.000 0.976 97 Y HN -0.052 nan 8.280 nan 0.000 0.505 98 L N 0.259 121.531 121.223 0.081 0.000 2.456 98 L HA -0.152 4.188 4.340 0.000 0.000 0.224 98 L C 2.136 178.959 176.870 -0.079 0.000 1.148 98 L CA 1.013 55.849 54.840 -0.006 0.000 0.825 98 L CB -0.427 41.703 42.059 0.119 0.000 0.937 98 L HN 0.169 nan 8.230 nan 0.000 0.450 99 K N -0.129 120.228 120.400 -0.072 0.000 2.280 99 K HA -0.083 4.238 4.320 0.000 0.000 0.202 99 K C 1.464 178.004 176.600 -0.099 0.000 1.047 99 K CA 1.487 57.734 56.287 -0.067 0.000 0.942 99 K CB 0.024 32.497 32.500 -0.046 0.000 0.739 99 K HN 0.389 nan 8.250 nan 0.000 0.457 100 S N -1.547 114.052 115.700 -0.168 0.000 2.998 100 S HA 0.200 4.670 4.470 0.000 0.000 0.256 100 S C -0.297 174.160 174.600 -0.238 0.000 0.970 100 S CA -0.847 57.257 58.200 -0.160 0.000 1.238 100 S CB 0.646 63.768 63.200 -0.130 0.000 1.170 100 S HN -0.044 nan 8.310 nan 0.000 0.663 101 S N 1.107 116.582 115.700 -0.375 0.000 2.595 101 S HA 0.526 4.997 4.470 0.000 0.000 0.281 101 S C -0.952 173.453 174.600 -0.326 0.000 1.117 101 S CA -0.962 56.933 58.200 -0.508 0.000 0.873 101 S CB 1.719 64.193 63.200 -1.210 0.000 1.108 101 S HN 0.394 nan 8.310 nan 0.000 0.477 102 K N 1.606 121.926 120.400 -0.132 0.000 2.472 102 K HA 0.299 4.620 4.320 0.000 0.000 0.280 102 K C 0.408 177.104 176.600 0.160 0.000 1.028 102 K CA -0.148 56.156 56.287 0.028 0.000 1.045 102 K CB 0.169 32.714 32.500 0.075 0.000 0.902 102 K HN 0.767 nan 8.250 nan 0.000 0.478 103 A N 5.075 127.969 122.820 0.123 0.000 2.587 103 A HA 0.034 4.354 4.320 0.000 0.000 0.233 103 A C 0.140 177.813 177.584 0.148 0.000 1.049 103 A CA 0.218 52.347 52.037 0.153 0.000 0.754 103 A CB -0.168 18.880 19.000 0.080 0.000 0.977 103 A HN 0.760 nan 8.150 nan 0.000 0.509 104 I N 2.242 122.895 120.570 0.138 0.000 2.301 104 I HA 0.368 4.538 4.170 0.000 0.000 0.292 104 I C 0.854 176.993 176.117 0.036 0.000 1.046 104 I CA -0.042 61.304 61.300 0.077 0.000 1.282 104 I CB 0.874 38.888 38.000 0.024 0.000 1.409 104 I HN 0.695 nan 8.210 nan 0.000 0.484 105 A N 8.602 131.436 122.820 0.024 0.000 2.340 105 A HA 0.584 4.905 4.320 0.000 0.000 0.268 105 A C -2.366 175.209 177.584 -0.016 0.000 1.100 105 A CA -1.539 50.498 52.037 0.000 0.000 0.803 105 A CB -0.076 18.924 19.000 0.000 0.000 1.043 105 A HN 0.421 nan 8.150 nan 0.000 0.488 106 P HA 0.144 nan 4.420 nan 0.000 0.263 106 P C 1.062 178.340 177.300 -0.038 0.000 1.168 106 P CA 2.229 65.300 63.100 -0.048 0.000 0.759 106 P CB 0.435 32.082 31.700 -0.087 0.000 0.782 107 G N 1.368 110.144 108.800 -0.041 0.000 2.195 107 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 107 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 107 G C 0.150 175.027 174.900 -0.038 0.000 0.984 107 G CA -0.374 44.703 45.100 -0.040 0.000 0.633 107 G HN 0.605 nan 8.290 nan 0.000 0.525 108 N N 0.217 118.895 118.700 -0.036 0.000 2.381 108 N HA 0.751 5.491 4.740 0.000 0.000 0.294 108 N C -0.469 175.009 175.510 -0.054 0.000 1.216 108 N CA 0.218 53.249 53.050 -0.032 0.000 0.803 108 N CB 2.187 40.670 38.487 -0.007 0.000 1.372 108 N HN 0.832 nan 8.380 nan 0.000 0.500 109 A N 0.554 123.339 122.820 -0.058 0.000 2.486 109 A HA 0.653 4.973 4.320 0.000 0.000 0.300 109 A C -1.201 176.329 177.584 -0.090 0.000 1.048 109 A CA -0.530 51.451 52.037 -0.092 0.000 0.696 109 A CB 1.322 20.264 19.000 -0.097 0.000 1.278 109 A HN 0.318 nan 8.150 nan 0.000 0.405 110 V N 2.341 122.155 119.914 -0.166 0.000 2.588 110 V HA 0.440 4.561 4.120 0.000 0.000 0.304 110 V C -0.738 175.219 176.094 -0.228 0.000 1.042 110 V CA -0.524 61.684 62.300 -0.153 0.000 0.877 110 V CB 1.584 33.297 31.823 -0.184 0.000 0.996 110 V HN 0.862 nan 8.190 nan 0.000 0.425 111 L N 5.605 126.791 121.223 -0.061 0.000 2.281 111 L HA 0.552 4.892 4.340 0.000 0.000 0.285 111 L C -0.934 176.059 176.870 0.205 0.000 1.074 111 L CA 0.359 55.188 54.840 -0.018 0.000 0.817 111 L CB 0.348 42.419 42.059 0.021 0.000 1.168 111 L HN 0.416 nan 8.230 nan 0.000 0.434 112 F N 3.863 123.783 119.950 -0.051 0.000 2.350 112 F HA 0.374 4.901 4.527 0.000 0.000 0.365 112 F C 0.683 176.472 175.800 -0.019 0.000 1.122 112 F CA -1.063 56.920 58.000 -0.029 0.000 1.139 112 F CB 0.186 39.165 39.000 -0.035 0.000 1.220 112 F HN 0.513 nan 8.300 nan 0.000 0.499 113 E N 3.495 123.793 120.200 0.162 0.000 2.360 113 E HA 0.054 4.404 4.350 0.000 0.000 0.269 113 E C 0.092 176.725 176.600 0.055 0.000 1.022 113 E CA -0.241 56.203 56.400 0.073 0.000 0.887 113 E CB 0.330 30.052 29.700 0.038 0.000 0.990 113 E HN 0.418 nan 8.360 nan 0.000 0.426 114 N N 1.730 120.448 118.700 0.030 0.000 2.705 114 N HA -0.185 4.555 4.740 0.000 0.000 0.255 114 N C 0.732 176.273 175.510 0.052 0.000 1.008 114 N CA 0.305 53.372 53.050 0.028 0.000 0.742 114 N CB -1.150 37.340 38.487 0.005 0.000 0.906 114 N HN 0.269 nan 8.380 nan 0.000 0.541 115 V N -0.775 119.186 119.914 0.078 0.000 2.324 115 V HA -0.184 3.936 4.120 0.000 0.000 0.250 115 V C 1.565 177.696 176.094 0.061 0.000 1.060 115 V CA 1.760 64.110 62.300 0.082 0.000 1.042 115 V CB -0.110 31.781 31.823 0.113 0.000 0.650 115 V HN 0.378 nan 8.190 nan 0.000 0.450 116 L N -0.661 120.604 121.223 0.069 0.000 2.313 116 L HA 0.504 4.844 4.340 0.000 0.000 0.268 116 L C 0.039 176.952 176.870 0.072 0.000 1.010 116 L CA -1.011 53.865 54.840 0.059 0.000 0.814 116 L CB 1.088 43.186 42.059 0.065 0.000 1.304 116 L HN -0.063 nan 8.230 nan 0.000 0.441 117 E N 0.696 120.941 120.200 0.074 0.000 2.729 117 E HA -0.130 4.220 4.350 0.000 0.000 0.246 117 E C -0.311 176.418 176.600 0.215 0.000 0.984 117 E CA 0.820 57.298 56.400 0.129 0.000 0.951 117 E CB -0.312 29.453 29.700 0.108 0.000 0.914 117 E HN 0.534 nan 8.360 nan 0.000 0.509 118 H N 0.808 119.890 119.070 0.019 0.000 2.899 118 H HA -0.218 4.339 4.556 0.000 0.000 0.282 118 H C -1.010 174.332 175.328 0.024 0.000 1.198 118 H CA 0.986 57.044 56.048 0.018 0.000 1.140 118 H CB -1.449 28.319 29.762 0.010 0.000 1.317 118 H HN 0.289 nan 8.280 nan 0.000 0.375 119 L N 0.835 122.111 121.223 0.088 0.000 2.518 119 L HA 0.514 4.854 4.340 0.000 0.000 0.262 119 L C -0.434 176.465 176.870 0.048 0.000 0.982 119 L CA -0.138 54.743 54.840 0.068 0.000 0.873 119 L CB 1.486 43.609 42.059 0.106 0.000 1.198 119 L HN 0.109 nan 8.230 nan 0.000 0.427 120 S N 2.577 118.291 115.700 0.022 0.000 2.616 120 S HA 0.768 5.238 4.470 0.000 0.000 0.277 120 S C -0.542 174.065 174.600 0.013 0.000 1.234 120 S CA -0.588 57.629 58.200 0.029 0.000 1.028 120 S CB 1.873 65.081 63.200 0.013 0.000 0.988 120 S HN 0.348 nan 8.310 nan 0.000 0.522 121 V N 3.192 123.113 119.914 0.012 0.000 2.407 121 V HA 0.361 4.482 4.120 0.000 0.000 0.291 121 V C -0.480 175.523 176.094 -0.150 0.000 1.018 121 V CA -0.602 61.661 62.300 -0.062 0.000 0.842 121 V CB 1.319 33.099 31.823 -0.071 0.000 0.996 121 V HN 0.840 nan 8.190 nan 0.000 0.426 122 M N 5.676 125.194 119.600 -0.137 0.000 2.094 122 M HA 0.395 4.875 4.480 0.000 0.000 0.348 122 M C -0.023 176.145 176.300 -0.221 0.000 1.267 122 M CA -0.039 55.161 55.300 -0.167 0.000 1.125 122 M CB 0.053 32.598 32.600 -0.093 0.000 1.527 122 M HN 0.511 nan 8.290 nan 0.000 0.447 123 N N 4.819 123.308 118.700 -0.351 0.000 2.448 123 N HA 0.326 5.066 4.740 0.000 0.000 0.250 123 N C -1.028 174.358 175.510 -0.206 0.000 1.136 123 N CA -0.019 52.839 53.050 -0.319 0.000 0.953 123 N CB 0.635 38.806 38.487 -0.526 0.000 1.251 123 N HN 0.738 nan 8.380 nan 0.000 0.502 124 A N 2.426 125.159 122.820 -0.145 0.000 2.260 124 A HA 0.415 4.735 4.320 0.000 0.000 0.308 124 A C 0.121 177.660 177.584 -0.074 0.000 1.254 124 A CA -0.582 51.381 52.037 -0.123 0.000 0.874 124 A CB 0.648 19.556 19.000 -0.153 0.000 1.153 124 A HN 0.339 nan 8.150 nan 0.000 0.527 125 V N 3.612 123.500 119.914 -0.043 0.000 2.328 125 V HA 0.545 4.666 4.120 0.000 0.000 0.278 125 V C 1.010 177.128 176.094 0.039 0.000 1.021 125 V CA -0.029 62.294 62.300 0.040 0.000 0.838 125 V CB 1.016 32.856 31.823 0.028 0.000 0.999 125 V HN 1.060 nan 8.190 nan 0.000 0.447 126 G N 6.209 115.093 108.800 0.139 0.000 2.502 126 G HA2 0.658 4.618 3.960 0.000 0.000 0.305 126 G HA3 0.658 4.618 3.960 0.000 0.000 0.305 126 G C -2.633 172.297 174.900 0.051 0.000 1.190 126 G CA -1.321 43.833 45.100 0.089 0.000 0.933 126 G HN 0.529 nan 8.290 nan 0.000 0.503 127 P HA 0.268 nan 4.420 nan 0.000 0.274 127 P C -0.547 176.653 177.300 -0.167 0.000 1.246 127 P CA -0.452 62.577 63.100 -0.118 0.000 0.795 127 P CB 1.299 32.962 31.700 -0.062 0.000 1.006 128 R N 0.608 120.943 120.500 -0.275 0.000 2.486 128 R HA 0.269 4.609 4.340 0.000 0.000 0.286 128 R C 0.583 176.838 176.300 -0.076 0.000 0.999 128 R CA -0.743 55.223 56.100 -0.223 0.000 0.993 128 R CB 0.156 30.263 30.300 -0.323 0.000 1.084 128 R HN 0.448 nan 8.270 nan 0.000 0.487 129 N N 0.723 119.415 118.700 -0.013 0.000 2.294 129 N HA -0.053 4.687 4.740 0.000 0.000 0.263 129 N C 0.875 176.370 175.510 -0.024 0.000 1.281 129 N CA 2.047 55.094 53.050 -0.004 0.000 0.846 129 N CB 0.486 38.983 38.487 0.017 0.000 1.061 129 N HN 0.741 nan 8.380 nan 0.000 0.478 130 G N 2.296 111.083 108.800 -0.022 0.000 2.279 130 G HA2 -0.246 3.714 3.960 0.000 0.000 0.223 130 G HA3 -0.246 3.714 3.960 0.000 0.000 0.223 130 G C -0.108 174.771 174.900 -0.034 0.000 1.015 130 G CA 0.119 45.204 45.100 -0.025 0.000 0.621 130 G HN 0.680 nan 8.290 nan 0.000 0.506 131 D N 1.553 121.924 120.400 -0.048 0.000 2.378 131 D HA 0.469 5.109 4.640 0.000 0.000 0.238 131 D C 1.295 177.574 176.300 -0.035 0.000 1.180 131 D CA 0.815 54.783 54.000 -0.053 0.000 0.895 131 D CB 1.020 41.775 40.800 -0.075 0.000 1.192 131 D HN 0.669 nan 8.370 nan 0.000 0.438 132 S N 0.554 116.235 115.700 -0.032 0.000 2.592 132 S HA 0.238 4.709 4.470 0.000 0.000 0.271 132 S C 0.264 174.852 174.600 -0.020 0.000 1.326 132 S CA -0.777 57.410 58.200 -0.022 0.000 1.024 132 S CB 0.671 63.860 63.200 -0.019 0.000 0.921 132 S HN 0.500 nan 8.310 nan 0.000 0.527 133 R N 0.308 120.801 120.500 -0.012 0.000 3.322 133 R HA -0.132 4.209 4.340 0.000 0.000 0.253 133 R C 0.729 177.025 176.300 -0.007 0.000 0.987 133 R CA 0.525 56.621 56.100 -0.007 0.000 0.666 133 R CB -2.466 27.830 30.300 -0.007 0.000 1.072 133 R HN 0.552 nan 8.270 nan 0.000 0.447 134 V N 0.287 120.197 119.914 -0.006 0.000 2.287 134 V HA -0.322 3.798 4.120 0.000 0.000 0.248 134 V C 2.527 178.627 176.094 0.010 0.000 1.053 134 V CA 2.412 64.710 62.300 -0.003 0.000 1.027 134 V CB -0.323 31.500 31.823 0.001 0.000 0.646 134 V HN 0.618 nan 8.190 nan 0.000 0.447 135 E N 0.241 120.451 120.200 0.017 0.000 2.107 135 E HA -0.115 4.235 4.350 0.000 0.000 0.191 135 E C 2.239 178.859 176.600 0.034 0.000 0.982 135 E CA 1.252 57.671 56.400 0.032 0.000 0.809 135 E CB -0.410 29.308 29.700 0.030 0.000 0.756 135 E HN 0.535 nan 8.360 nan 0.000 0.459 136 G N 1.146 109.959 108.800 0.021 0.000 2.402 136 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 136 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 136 G C 1.535 176.443 174.900 0.013 0.000 1.162 136 G CA 0.757 45.868 45.100 0.019 0.000 0.777 136 G HN 0.166 nan 8.290 nan 0.000 0.539 137 K N -0.179 120.222 120.400 0.001 0.000 2.026 137 K HA 0.107 4.427 4.320 0.000 0.000 0.208 137 K C 2.481 179.065 176.600 -0.026 0.000 1.048 137 K CA 0.645 56.923 56.287 -0.015 0.000 0.929 137 K CB -0.317 32.169 32.500 -0.025 0.000 0.713 137 K HN 0.212 nan 8.250 nan 0.000 0.439 138 L N 0.577 121.794 121.223 -0.011 0.000 1.989 138 L HA -0.291 4.049 4.340 0.000 0.000 0.211 138 L C 2.595 179.482 176.870 0.028 0.000 1.071 138 L CA 1.213 56.040 54.840 -0.022 0.000 0.749 138 L CB -0.377 41.716 42.059 0.057 0.000 0.890 138 L HN 0.379 nan 8.230 nan 0.000 0.431 139 c N -0.353 118.310 118.600 0.105 0.000 2.425 139 c HA -0.142 4.429 4.570 0.000 0.000 0.277 139 c C 2.567 176.716 174.090 0.098 0.000 1.280 139 c CA 0.677 57.101 56.329 0.159 0.000 1.744 139 c CB -1.223 41.349 42.510 0.103 0.000 1.989 139 c HN 0.575 nan 8.230 nan 0.000 0.491 140 N N 0.926 119.647 118.700 0.035 0.000 2.069 140 N HA -0.115 4.625 4.740 0.000 0.000 0.191 140 N C 1.708 177.205 175.510 -0.021 0.000 1.031 140 N CA 1.249 54.306 53.050 0.011 0.000 0.852 140 N CB -0.733 37.754 38.487 -0.001 0.000 1.018 140 N HN 0.327 nan 8.380 nan 0.000 0.423 141 V N 0.716 120.576 119.914 -0.090 0.000 2.252 141 V HA -0.276 3.844 4.120 0.000 0.000 0.249 141 V C 1.818 177.804 176.094 -0.181 0.000 1.056 141 V CA 1.607 63.798 62.300 -0.182 0.000 1.022 141 V CB -0.802 30.830 31.823 -0.318 0.000 0.641 141 V HN 0.259 nan 8.190 nan 0.000 0.445 142 Y N 0.421 120.711 120.300 -0.015 0.000 2.274 142 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 142 Y C 2.480 178.373 175.900 -0.012 0.000 1.145 142 Y CA 1.820 59.909 58.100 -0.018 0.000 1.203 142 Y CB -0.539 37.911 38.460 -0.017 0.000 0.984 142 Y HN 0.238 nan 8.280 nan 0.000 0.533 143 K N 0.155 120.629 120.400 0.123 0.000 2.057 143 K HA -0.127 4.193 4.320 0.000 0.000 0.206 143 K C 2.307 178.932 176.600 0.042 0.000 1.050 143 K CA 1.096 57.427 56.287 0.074 0.000 0.935 143 K CB -0.253 32.279 32.500 0.054 0.000 0.715 143 K HN 0.207 nan 8.250 nan 0.000 0.439 144 A N 1.303 124.134 122.820 0.018 0.000 1.902 144 A HA -0.118 4.202 4.320 0.000 0.000 0.217 144 A C 2.078 179.664 177.584 0.003 0.000 1.181 144 A CA 1.410 53.448 52.037 0.002 0.000 0.623 144 A CB -0.565 18.423 19.000 -0.021 0.000 0.818 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 I N -0.149 120.425 120.570 0.007 0.000 2.208 145 I HA -0.293 3.877 4.170 0.000 0.000 0.245 145 I C 2.867 179.004 176.117 0.033 0.000 1.097 145 I CA 1.157 62.467 61.300 0.017 0.000 1.363 145 I CB -0.239 37.788 38.000 0.045 0.000 1.051 145 I HN 0.348 nan 8.210 nan 0.000 0.413 146 A N 0.305 123.156 122.820 0.051 0.000 2.067 146 A HA -0.165 4.155 4.320 0.000 0.000 0.219 146 A C 2.160 179.759 177.584 0.024 0.000 1.158 146 A CA 1.227 53.287 52.037 0.039 0.000 0.661 146 A CB -0.402 18.625 19.000 0.045 0.000 0.801 146 A HN 0.349 nan 8.150 nan 0.000 0.452 147 K N -0.802 119.611 120.400 0.021 0.000 2.432 147 K HA 0.033 4.354 4.320 0.000 0.000 0.196 147 K C 0.271 176.878 176.600 0.011 0.000 1.038 147 K CA -0.082 56.215 56.287 0.016 0.000 0.986 147 K CB -0.398 32.111 32.500 0.015 0.000 0.782 147 K HN 0.509 nan 8.250 nan 0.000 0.485 148 C N 2.177 121.482 119.300 0.009 0.000 2.705 148 C HA 0.084 4.544 4.460 0.000 0.000 0.382 148 C C 0.521 175.513 174.990 0.004 0.000 1.322 148 C CA -0.725 58.295 59.018 0.004 0.000 2.290 148 C CB 0.122 27.862 27.740 -0.000 0.000 2.650 148 C HN 0.369 nan 8.230 nan 0.000 0.695 149 D N -0.042 120.358 120.400 -0.000 0.000 2.193 149 D HA 0.566 5.206 4.640 0.000 0.000 0.249 149 D C 0.529 176.828 176.300 -0.002 0.000 1.034 149 D CA 1.048 55.047 54.000 -0.001 0.000 0.902 149 D CB 1.327 42.124 40.800 -0.005 0.000 1.182 149 D HN 1.042 nan 8.370 nan 0.000 0.436 150 G N 1.138 109.940 108.800 0.003 0.000 2.632 150 G HA2 -0.231 3.730 3.960 0.000 0.000 0.224 150 G HA3 -0.231 3.730 3.960 0.000 0.000 0.224 150 G C -0.305 174.599 174.900 0.007 0.000 1.341 150 G CA -0.542 44.562 45.100 0.007 0.000 0.880 150 G HN 0.605 nan 8.290 nan 0.000 0.566 151 K N 0.233 120.638 120.400 0.009 0.000 2.312 151 K HA 0.528 4.848 4.320 0.000 0.000 0.287 151 K C 0.227 176.826 176.600 -0.001 0.000 1.062 151 K CA -0.319 55.971 56.287 0.004 0.000 0.934 151 K CB -0.022 32.480 32.500 0.003 0.000 1.027 151 K HN 0.408 nan 8.250 nan 0.000 0.478 152 I N 5.333 125.904 120.570 0.001 0.000 2.412 152 I HA 0.271 4.441 4.170 0.000 0.000 0.296 152 I C -0.814 175.312 176.117 0.015 0.000 0.987 152 I CA -1.192 60.112 61.300 0.006 0.000 1.180 152 I CB 1.463 39.469 38.000 0.010 0.000 1.340 152 I HN 0.461 nan 8.210 nan 0.000 0.455 153 L N 6.024 127.266 121.223 0.032 0.000 2.376 153 L HA 0.642 4.982 4.340 0.000 0.000 0.275 153 L C -0.591 176.398 176.870 0.198 0.000 0.987 153 L CA 0.228 55.122 54.840 0.091 0.000 0.828 153 L CB 1.870 43.933 42.059 0.006 0.000 1.249 153 L HN 0.635 nan 8.230 nan 0.000 0.409 154 T N 6.286 120.978 114.554 0.231 0.000 2.933 154 T HA 0.727 5.077 4.350 0.000 0.000 0.305 154 T C -2.968 171.572 174.700 -0.266 0.000 1.092 154 T CA -1.463 60.695 62.100 0.096 0.000 1.008 154 T CB 1.985 70.879 68.868 0.044 0.000 1.102 154 T HN 0.502 nan 8.240 nan 0.000 0.469 155 P HA 0.422 nan 4.420 nan 0.000 0.282 155 P C -0.660 176.439 177.300 -0.335 0.000 1.287 155 P CA -0.706 61.846 63.100 -0.914 0.000 0.792 155 P CB 0.935 32.121 31.700 -0.857 0.000 1.163 156 L N 0.665 121.733 121.223 -0.258 0.000 2.290 156 L HA 0.248 4.588 4.340 0.000 0.000 0.284 156 L C 0.697 177.526 176.870 -0.068 0.000 1.078 156 L CA -0.786 54.023 54.840 -0.052 0.000 0.815 156 L CB 0.063 42.091 42.059 -0.052 0.000 1.162 156 L HN 0.176 nan 8.230 nan 0.000 0.435 157 I N 2.707 123.277 120.570 0.000 0.000 2.575 157 I HA 0.058 4.228 4.170 0.000 0.000 0.285 157 I C 1.324 177.418 176.117 -0.039 0.000 1.085 157 I CA 0.464 61.699 61.300 -0.107 0.000 1.403 157 I CB 1.197 39.040 38.000 -0.261 0.000 1.409 157 I HN 0.822 nan 8.210 nan 0.000 0.557 158 S N 1.915 117.594 115.700 -0.036 0.000 2.857 158 S HA -0.109 4.361 4.470 0.000 0.000 0.268 158 S C 0.213 174.836 174.600 0.039 0.000 1.297 158 S CA 0.531 58.790 58.200 0.099 0.000 1.280 158 S CB -1.273 62.032 63.200 0.175 0.000 1.562 158 S HN 0.445 nan 8.310 nan 0.000 0.661 159 V N 1.283 121.170 119.914 -0.044 0.000 2.607 159 V HA 0.674 4.794 4.120 0.000 0.000 0.289 159 V C 1.336 177.380 176.094 -0.083 0.000 1.053 159 V CA 0.783 63.054 62.300 -0.048 0.000 0.996 159 V CB 0.766 32.549 31.823 -0.066 0.000 0.995 159 V HN 1.042 nan 8.190 nan 0.000 0.476 160 G N 4.030 112.802 108.800 -0.047 0.000 2.662 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 160 G C 0.698 175.586 174.900 -0.020 0.000 1.212 160 G CA 0.307 45.377 45.100 -0.050 0.000 0.968 160 G HN 1.274 nan 8.290 nan 0.000 0.576 161 I N -1.786 118.752 120.570 -0.053 0.000 2.454 161 I HA 0.125 4.295 4.170 0.000 0.000 0.254 161 I C 2.266 178.513 176.117 0.216 0.000 1.156 161 I CA 1.999 63.323 61.300 0.040 0.000 1.433 161 I CB -0.372 37.650 38.000 0.036 0.000 1.082 161 I HN 0.215 nan 8.210 nan 0.000 0.432 162 F N 1.866 121.806 119.950 -0.017 0.000 2.748 162 F HA 0.146 4.673 4.527 0.000 0.000 0.299 162 F C 1.345 177.134 175.800 -0.018 0.000 1.154 162 F CA -0.131 57.858 58.000 -0.019 0.000 1.446 162 F CB -0.959 38.025 39.000 -0.028 0.000 1.112 162 F HN 0.182 nan 8.300 nan 0.000 0.584 163 K N -1.053 119.443 120.400 0.160 0.000 3.341 163 K HA -0.161 4.160 4.320 0.000 0.000 0.305 163 K C -0.212 176.424 176.600 0.061 0.000 1.270 163 K CA 0.249 56.585 56.287 0.081 0.000 0.897 163 K CB -1.957 30.582 32.500 0.066 0.000 1.264 163 K HN 0.008 nan 8.250 nan 0.000 0.468 164 V N 1.619 121.578 119.914 0.075 0.000 2.614 164 V HA 0.046 4.166 4.120 0.000 0.000 0.291 164 V C 0.922 177.029 176.094 0.021 0.000 1.049 164 V CA -0.302 62.026 62.300 0.046 0.000 1.038 164 V CB 1.372 33.230 31.823 0.058 0.000 0.980 164 V HN 0.140 nan 8.190 nan 0.000 0.481 165 K N 2.979 123.385 120.400 0.010 0.000 2.448 165 K HA 0.092 4.412 4.320 0.000 0.000 0.278 165 K C 1.107 177.692 176.600 -0.026 0.000 1.009 165 K CA -0.096 56.188 56.287 -0.005 0.000 0.995 165 K CB 0.480 32.979 32.500 -0.001 0.000 0.917 165 K HN 0.667 nan 8.250 nan 0.000 0.481 166 L N 3.650 124.846 121.223 -0.045 0.000 2.043 166 L HA -0.273 4.067 4.340 0.000 0.000 0.212 166 L C 1.442 178.225 176.870 -0.144 0.000 1.075 166 L CA 1.837 56.625 54.840 -0.086 0.000 0.752 166 L CB -0.058 41.946 42.059 -0.092 0.000 0.891 166 L HN 0.778 nan 8.230 nan 0.000 0.432 167 E N -0.895 119.237 120.200 -0.113 0.000 2.150 167 E HA -0.176 4.174 4.350 0.000 0.000 0.193 167 E C 2.082 178.622 176.600 -0.100 0.000 0.985 167 E CA 1.303 57.621 56.400 -0.136 0.000 0.814 167 E CB -0.193 29.549 29.700 0.071 0.000 0.752 167 E HN 0.381 nan 8.360 nan 0.000 0.466 168 V N 0.234 120.124 119.914 -0.040 0.000 2.358 168 V HA -0.249 3.872 4.120 0.000 0.000 0.246 168 V C 2.299 178.384 176.094 -0.015 0.000 1.047 168 V CA 1.919 64.213 62.300 -0.010 0.000 1.035 168 V CB -0.510 31.320 31.823 0.011 0.000 0.658 168 V HN 0.287 nan 8.190 nan 0.000 0.452 169 S N -0.311 115.376 115.700 -0.022 0.000 2.357 169 S HA -0.122 4.348 4.470 0.000 0.000 0.221 169 S C 1.936 176.500 174.600 -0.059 0.000 1.031 169 S CA 1.409 59.642 58.200 0.055 0.000 0.982 169 S CB -0.306 62.943 63.200 0.081 0.000 0.853 169 S HN 0.397 nan 8.310 nan 0.000 0.458 170 L N 2.044 123.134 121.223 -0.221 0.000 2.042 170 L HA -0.081 4.259 4.340 0.000 0.000 0.210 170 L C 2.399 179.052 176.870 -0.363 0.000 1.076 170 L CA 2.171 56.776 54.840 -0.393 0.000 0.749 170 L CB -1.099 40.507 42.059 -0.755 0.000 0.893 170 L HN 0.420 nan 8.230 nan 0.000 0.432 171 Q N -1.752 117.890 119.800 -0.264 0.000 2.079 171 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 171 Q C 2.474 178.445 176.000 -0.048 0.000 0.974 171 Q CA 2.266 58.026 55.803 -0.072 0.000 0.840 171 Q CB -0.302 28.460 28.738 0.040 0.000 0.898 171 Q HN 0.663 nan 8.270 nan 0.000 0.430 172 c N 0.035 118.614 118.600 -0.034 0.000 2.413 172 c HA -0.162 4.408 4.570 0.000 0.000 0.276 172 c C 2.587 176.599 174.090 -0.130 0.000 1.248 172 c CA 0.908 57.250 56.329 0.020 0.000 1.742 172 c CB -1.081 41.535 42.510 0.177 0.000 2.017 172 c HN 0.647 nan 8.230 nan 0.000 0.481 173 L N 0.050 120.979 121.223 -0.490 0.000 1.989 173 L HA -0.171 4.170 4.340 0.000 0.000 0.211 173 L C 2.409 179.095 176.870 -0.307 0.000 1.071 173 L CA 1.825 56.160 54.840 -0.841 0.000 0.749 173 L CB -0.377 41.082 42.059 -1.001 0.000 0.890 173 L HN 0.335 nan 8.230 nan 0.000 0.431 174 L N -0.085 121.049 121.223 -0.149 0.000 2.083 174 L HA -0.243 4.097 4.340 0.000 0.000 0.209 174 L C 2.683 179.568 176.870 0.024 0.000 1.083 174 L CA 1.679 56.526 54.840 0.012 0.000 0.752 174 L CB -0.592 41.552 42.059 0.141 0.000 0.899 174 L HN 0.357 nan 8.230 nan 0.000 0.433 175 K N -0.376 120.031 120.400 0.011 0.000 2.097 175 K HA -0.123 4.197 4.320 0.000 0.000 0.205 175 K C 1.789 178.403 176.600 0.023 0.000 1.050 175 K CA 1.724 58.029 56.287 0.030 0.000 0.938 175 K CB 0.058 32.579 32.500 0.034 0.000 0.718 175 K HN 0.191 nan 8.250 nan 0.000 0.442 176 T N 0.281 114.841 114.554 0.010 0.000 2.953 176 T HA 0.067 4.417 4.350 0.000 0.000 0.247 176 T C 0.469 175.183 174.700 0.023 0.000 1.029 176 T CA 0.423 62.542 62.100 0.031 0.000 1.144 176 T CB 0.354 69.266 68.868 0.074 0.000 0.870 176 T HN -0.060 nan 8.240 nan 0.000 0.446 177 V N 3.974 123.884 119.914 -0.006 0.000 2.267 177 V HA 0.199 4.319 4.120 0.000 0.000 0.254 177 V C 1.457 177.551 176.094 -0.000 0.000 1.144 177 V CA 0.066 62.364 62.300 -0.003 0.000 0.992 177 V CB -0.335 31.472 31.823 -0.027 0.000 1.199 177 V HN 0.619 nan 8.190 nan 0.000 0.493 178 T N -1.612 112.949 114.554 0.013 0.000 3.015 178 T HA 0.096 4.446 4.350 0.000 0.000 0.250 178 T C 0.709 175.419 174.700 0.016 0.000 1.057 178 T CA 0.488 62.600 62.100 0.019 0.000 1.066 178 T CB 0.221 69.103 68.868 0.024 0.000 0.959 178 T HN 0.474 nan 8.240 nan 0.000 0.488 179 D N 0.470 120.876 120.400 0.011 0.000 2.940 179 D HA 0.304 4.944 4.640 0.000 0.000 0.366 179 D C -0.545 175.758 176.300 0.005 0.000 1.446 179 D CA -0.466 53.540 54.000 0.009 0.000 0.780 179 D CB 0.502 41.309 40.800 0.010 0.000 1.206 179 D HN 0.165 nan 8.370 nan 0.000 0.454 180 R N 0.585 121.085 120.500 0.001 0.000 2.533 180 R HA 0.366 4.707 4.340 0.000 0.000 0.288 180 R C -1.356 174.938 176.300 -0.011 0.000 1.039 180 R CA -0.543 55.556 56.100 -0.002 0.000 0.909 180 R CB 0.709 31.010 30.300 0.002 0.000 1.195 180 R HN -0.183 nan 8.270 nan 0.000 0.438 181 D N 3.169 123.563 120.400 -0.009 0.000 2.533 181 D HA 0.126 4.766 4.640 0.000 0.000 0.236 181 D C -0.581 175.706 176.300 -0.021 0.000 1.137 181 D CA 0.714 54.705 54.000 -0.014 0.000 0.867 181 D CB 0.608 41.406 40.800 -0.004 0.000 1.170 181 D HN 0.319 nan 8.370 nan 0.000 0.474 182 L N 2.949 124.146 121.223 -0.043 0.000 2.482 182 L HA 0.328 4.669 4.340 0.000 0.000 0.263 182 L C -1.464 175.359 176.870 -0.080 0.000 0.957 182 L CA -0.580 54.224 54.840 -0.059 0.000 0.836 182 L CB 1.952 43.958 42.059 -0.088 0.000 1.324 182 L HN 0.187 nan 8.230 nan 0.000 0.406 183 N N 4.039 122.722 118.700 -0.027 0.000 2.417 183 N HA 0.541 5.282 4.740 0.000 0.000 0.274 183 N C -1.249 174.278 175.510 0.029 0.000 0.987 183 N CA -0.368 52.707 53.050 0.043 0.000 0.912 183 N CB 2.558 41.105 38.487 0.100 0.000 1.177 183 N HN 0.319 nan 8.380 nan 0.000 0.490 184 V N 2.967 122.835 119.914 -0.077 0.000 2.547 184 V HA 0.585 4.706 4.120 0.000 0.000 0.299 184 V C -0.309 175.905 176.094 0.198 0.000 1.040 184 V CA -0.796 61.458 62.300 -0.077 0.000 0.913 184 V CB 0.777 32.368 31.823 -0.386 0.000 0.992 184 V HN 0.552 nan 8.190 nan 0.000 0.449 185 F N 3.726 123.735 119.950 0.099 0.000 2.577 185 F HA 0.971 5.499 4.527 0.000 0.000 0.318 185 F C -0.535 175.332 175.800 0.112 0.000 1.065 185 F CA -1.169 56.934 58.000 0.172 0.000 0.929 185 F CB 1.806 40.880 39.000 0.123 0.000 1.237 185 F HN 0.406 nan 8.300 nan 0.000 0.468 186 V N -0.129 119.986 119.914 0.334 0.000 3.078 186 V HA 0.464 4.584 4.120 0.000 0.000 0.311 186 V C -0.860 175.409 176.094 0.291 0.000 1.138 186 V CA -0.676 61.690 62.300 0.110 0.000 1.007 186 V CB 1.604 33.502 31.823 0.125 0.000 1.045 186 V HN 0.912 nan 8.190 nan 0.000 0.432 187 Y N 1.014 121.436 120.300 0.203 0.000 2.397 187 Y HA 0.265 4.815 4.550 0.001 0.000 0.292 187 Y C 1.712 177.670 175.900 0.096 0.000 1.115 187 Y CA 0.635 58.834 58.100 0.164 0.000 1.208 187 Y CB -0.245 38.293 38.460 0.129 0.000 1.046 187 Y HN 0.927 nan 8.280 nan 0.000 0.552 188 T N -3.071 111.605 114.554 0.203 0.000 2.940 188 T HA 0.260 4.610 4.350 0.000 0.000 0.288 188 T C 0.548 175.262 174.700 0.024 0.000 1.033 188 T CA -0.702 61.462 62.100 0.107 0.000 1.033 188 T CB 2.010 70.929 68.868 0.085 0.000 1.079 188 T HN -0.131 nan 8.240 nan 0.000 0.496 189 D N 0.545 120.944 120.400 -0.002 0.000 2.123 189 D HA -0.117 4.524 4.640 0.000 0.000 0.196 189 D C 2.083 178.344 176.300 -0.066 0.000 0.992 189 D CA 1.536 55.504 54.000 -0.053 0.000 0.833 189 D CB -0.062 40.717 40.800 -0.035 0.000 0.954 189 D HN 0.690 nan 8.370 nan 0.000 0.455 190 Q N 0.291 120.072 119.800 -0.032 0.000 2.084 190 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 190 Q C 2.092 178.062 176.000 -0.049 0.000 0.978 190 Q CA 1.096 56.878 55.803 -0.035 0.000 0.844 190 Q CB -0.051 28.677 28.738 -0.016 0.000 0.898 190 Q HN 0.434 nan 8.270 nan 0.000 0.426 191 E N 0.374 120.550 120.200 -0.040 0.000 2.072 191 E HA -0.173 4.178 4.350 0.000 0.000 0.191 191 E C 2.013 178.569 176.600 -0.072 0.000 0.985 191 E CA 0.579 56.955 56.400 -0.040 0.000 0.801 191 E CB -0.089 29.602 29.700 -0.015 0.000 0.750 191 E HN 0.196 nan 8.360 nan 0.000 0.452 192 R N 0.981 121.389 120.500 -0.154 0.000 2.083 192 R HA -0.161 4.179 4.340 0.000 0.000 0.237 192 R C 2.188 178.295 176.300 -0.320 0.000 1.137 192 R CA 1.411 57.254 56.100 -0.428 0.000 0.951 192 R CB -0.237 29.640 30.300 -0.705 0.000 0.851 192 R HN 0.041 nan 8.270 nan 0.000 0.434 193 V N 0.520 120.316 119.914 -0.197 0.000 2.427 193 V HA -0.202 3.919 4.120 0.000 0.000 0.248 193 V C 2.165 178.218 176.094 -0.069 0.000 1.051 193 V CA 2.228 64.459 62.300 -0.115 0.000 1.048 193 V CB -0.456 31.318 31.823 -0.081 0.000 0.666 193 V HN 0.498 nan 8.190 nan 0.000 0.456 194 T N 0.291 114.805 114.554 -0.066 0.000 2.788 194 T HA -0.114 4.236 4.350 0.000 0.000 0.268 194 T C 1.786 176.450 174.700 -0.060 0.000 1.044 194 T CA 1.651 63.720 62.100 -0.051 0.000 1.139 194 T CB -0.219 68.617 68.868 -0.054 0.000 0.867 194 T HN 0.370 nan 8.240 nan 0.000 0.454 195 I N 0.740 121.269 120.570 -0.068 0.000 2.233 195 I HA -0.105 4.066 4.170 0.000 0.000 0.243 195 I C 2.598 178.692 176.117 -0.038 0.000 1.093 195 I CA 1.176 62.410 61.300 -0.110 0.000 1.380 195 I CB -0.379 37.605 38.000 -0.026 0.000 1.067 195 I HN 0.282 nan 8.210 nan 0.000 0.413 196 E N 0.860 121.089 120.200 0.048 0.000 2.070 196 E HA -0.310 4.040 4.350 0.000 0.000 0.197 196 E C 1.804 178.422 176.600 0.031 0.000 1.004 196 E CA 1.904 58.345 56.400 0.069 0.000 0.805 196 E CB -0.319 29.426 29.700 0.074 0.000 0.744 196 E HN 0.394 nan 8.360 nan 0.000 0.451 197 N N 0.090 118.791 118.700 0.000 0.000 2.289 197 N HA -0.175 4.565 4.740 0.000 0.000 0.184 197 N C 1.482 176.967 175.510 -0.042 0.000 1.016 197 N CA 0.715 53.756 53.050 -0.014 0.000 0.872 197 N CB -0.163 38.312 38.487 -0.019 0.000 0.973 197 N HN 0.131 nan 8.380 nan 0.000 0.433 198 F N -0.494 119.302 119.950 -0.257 0.000 2.186 198 F HA -0.009 4.518 4.527 0.000 0.000 0.299 198 F C 1.289 176.841 175.800 -0.413 0.000 1.090 198 F CA 1.238 59.001 58.000 -0.395 0.000 1.307 198 F CB -0.188 38.431 39.000 -0.635 0.000 1.019 198 F HN -0.008 nan 8.300 nan 0.000 0.489 199 F N 0.346 120.210 119.950 -0.144 0.000 2.387 199 F HA 0.077 4.604 4.527 0.000 0.000 0.294 199 F C 1.867 177.568 175.800 -0.165 0.000 1.093 199 F CA 1.316 59.161 58.000 -0.257 0.000 1.420 199 F CB -0.648 38.010 39.000 -0.570 0.000 1.086 199 F HN 0.006 nan 8.300 nan 0.000 0.531 200 N N -1.749 116.985 118.700 0.058 0.000 2.382 200 N HA 0.230 4.970 4.740 0.000 0.000 0.200 200 N C 0.873 176.382 175.510 -0.001 0.000 1.122 200 N CA 0.253 53.336 53.050 0.055 0.000 0.870 200 N CB 0.695 39.234 38.487 0.086 0.000 1.176 200 N HN 0.140 nan 8.380 nan 0.000 0.474 201 G N 0.000 108.780 108.800 -0.033 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925