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 1en7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDHELNGPKA DATA SEQUENCE GKVRGLLCNL CNAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 5.260 126.491 121.223 0.014 0.000 2.513 2 L HA 0.328 4.667 4.340 -0.001 0.000 0.272 2 L C -1.265 175.618 176.870 0.021 0.000 1.187 2 L CA 0.641 55.488 54.840 0.012 0.000 0.895 2 L CB 0.447 42.511 42.059 0.008 0.000 1.147 2 L HN 0.725 nan 8.230 nan 0.000 0.483 3 L N 5.733 126.973 121.223 0.028 0.000 2.313 3 L HA 0.283 4.622 4.340 -0.001 0.000 0.282 3 L C 0.913 177.827 176.870 0.073 0.000 1.092 3 L CA -0.464 54.409 54.840 0.055 0.000 0.831 3 L CB 0.607 42.704 42.059 0.064 0.000 1.159 3 L HN 0.812 nan 8.230 nan 0.000 0.442 4 T N -0.309 114.283 114.554 0.062 0.000 2.770 4 T HA 0.218 4.568 4.350 -0.001 0.000 0.281 4 T C 1.409 176.156 174.700 0.078 0.000 0.981 4 T CA -0.157 61.972 62.100 0.048 0.000 0.955 4 T CB 1.249 70.135 68.868 0.030 0.000 1.060 4 T HN 0.636 nan 8.240 nan 0.000 0.531 5 G N -0.140 108.678 108.800 0.030 0.000 2.459 5 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 5 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 5 G C 1.427 176.364 174.900 0.062 0.000 1.183 5 G CA 1.048 46.155 45.100 0.011 0.000 0.776 5 G HN 0.815 nan 8.290 nan 0.000 0.552 6 K N -0.156 120.270 120.400 0.044 0.000 2.063 6 K HA 0.037 4.356 4.320 -0.001 0.000 0.208 6 K C 2.495 179.136 176.600 0.069 0.000 1.048 6 K CA 0.983 57.297 56.287 0.046 0.000 0.928 6 K CB -0.237 32.280 32.500 0.027 0.000 0.713 6 K HN 0.352 nan 8.250 nan 0.000 0.442 7 L N -0.255 121.014 121.223 0.078 0.000 2.341 7 L HA -0.095 4.244 4.340 -0.001 0.000 0.214 7 L C 2.184 179.116 176.870 0.103 0.000 1.115 7 L CA 0.341 55.226 54.840 0.074 0.000 0.820 7 L CB -0.334 41.758 42.059 0.055 0.000 0.944 7 L HN 0.222 nan 8.230 nan 0.000 0.452 8 Y N 1.423 121.724 120.300 0.002 0.000 2.145 8 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 8 Y C 2.502 178.408 175.900 0.010 0.000 1.145 8 Y CA 1.579 59.678 58.100 -0.003 0.000 1.148 8 Y CB -0.005 38.439 38.460 -0.026 0.000 0.981 8 Y HN -0.009 nan 8.280 nan 0.000 0.507 9 K N 0.034 120.589 120.400 0.258 0.000 2.097 9 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 9 K C 1.880 178.525 176.600 0.075 0.000 1.049 9 K CA 1.859 58.241 56.287 0.159 0.000 0.933 9 K CB -0.238 32.330 32.500 0.113 0.000 0.717 9 K HN 0.514 nan 8.250 nan 0.000 0.442 10 E N 0.876 121.113 120.200 0.062 0.000 2.152 10 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 10 E C 1.957 178.582 176.600 0.042 0.000 0.983 10 E CA 0.750 57.173 56.400 0.039 0.000 0.818 10 E CB 0.071 29.789 29.700 0.030 0.000 0.758 10 E HN 0.239 nan 8.360 nan 0.000 0.467 11 E N 1.524 121.748 120.200 0.040 0.000 2.085 11 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 11 E C 1.697 178.407 176.600 0.183 0.000 0.994 11 E CA 1.289 57.745 56.400 0.093 0.000 0.801 11 E CB 0.133 29.862 29.700 0.048 0.000 0.743 11 E HN 0.058 nan 8.360 nan 0.000 0.453 12 K N -0.274 120.163 120.400 0.061 0.000 2.063 12 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 12 K C 2.275 178.970 176.600 0.157 0.000 1.048 12 K CA 1.522 57.862 56.287 0.090 0.000 0.928 12 K CB -0.128 32.383 32.500 0.020 0.000 0.713 12 K HN 0.064 nan 8.250 nan 0.000 0.442 13 Q N 1.500 121.355 119.800 0.092 0.000 2.079 13 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 13 Q C 1.651 177.718 176.000 0.112 0.000 0.974 13 Q CA 1.686 57.537 55.803 0.081 0.000 0.840 13 Q CB 0.052 28.803 28.738 0.022 0.000 0.898 13 Q HN 0.004 nan 8.270 nan 0.000 0.430 14 K N -0.483 119.952 120.400 0.059 0.000 2.020 14 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 14 K C 1.726 178.292 176.600 -0.056 0.000 1.050 14 K CA 1.823 58.087 56.287 -0.039 0.000 0.929 14 K CB -0.557 31.846 32.500 -0.162 0.000 0.714 14 K HN 0.227 nan 8.250 nan 0.000 0.443 15 F N -1.428 118.547 119.950 0.040 0.000 2.259 15 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 15 F C 2.135 177.979 175.800 0.072 0.000 1.088 15 F CA 0.870 58.891 58.000 0.036 0.000 1.358 15 F CB -0.372 38.635 39.000 0.011 0.000 1.040 15 F HN 0.081 nan 8.300 nan 0.000 0.505 16 Y N 1.068 121.457 120.300 0.148 0.000 2.242 16 Y HA -0.231 4.318 4.550 -0.001 0.000 0.291 16 Y C 2.081 178.009 175.900 0.047 0.000 1.137 16 Y CA 1.653 59.804 58.100 0.086 0.000 1.181 16 Y CB -0.387 38.112 38.460 0.066 0.000 0.989 16 Y HN -0.053 nan 8.280 nan 0.000 0.527 17 D N -0.149 120.374 120.400 0.204 0.000 2.097 17 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 17 D C 2.240 178.536 176.300 -0.006 0.000 0.984 17 D CA 1.496 55.552 54.000 0.094 0.000 0.826 17 D CB -0.532 40.309 40.800 0.069 0.000 0.973 17 D HN 0.445 nan 8.370 nan 0.000 0.460 18 A N 0.623 123.427 122.820 -0.028 0.000 1.968 18 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 18 A C 1.928 179.489 177.584 -0.039 0.000 1.169 18 A CA 1.030 53.035 52.037 -0.054 0.000 0.638 18 A CB -0.427 18.505 19.000 -0.112 0.000 0.812 18 A HN 0.217 nan 8.150 nan 0.000 0.446 19 Q N -0.471 119.311 119.800 -0.031 0.000 2.444 19 Q HA 0.035 4.375 4.340 -0.001 0.000 0.206 19 Q C -0.373 175.561 176.000 -0.110 0.000 0.948 19 Q CA 0.011 55.789 55.803 -0.042 0.000 0.946 19 Q CB 0.105 28.836 28.738 -0.011 0.000 1.027 19 Q HN 0.596 nan 8.270 nan 0.000 0.513 20 N N 0.061 118.674 118.700 -0.144 0.000 2.721 20 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 20 N C 0.521 175.842 175.510 -0.315 0.000 1.072 20 N CA 1.160 54.102 53.050 -0.181 0.000 0.710 20 N CB -1.466 36.963 38.487 -0.096 0.000 0.993 20 N HN 0.636 nan 8.380 nan 0.000 0.547 21 G N -1.174 107.243 108.800 -0.638 0.000 2.148 21 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.254 21 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.254 21 G C -0.110 174.588 174.900 -0.337 0.000 0.981 21 G CA 0.833 45.408 45.100 -0.875 0.000 0.670 21 G HN 0.525 nan 8.290 nan 0.000 0.528 22 K N -0.323 119.949 120.400 -0.213 0.000 2.292 22 K HA 0.510 4.829 4.320 -0.001 0.000 0.257 22 K C 0.477 177.049 176.600 -0.046 0.000 0.940 22 K CA -0.665 55.568 56.287 -0.090 0.000 0.811 22 K CB 2.170 34.630 32.500 -0.066 0.000 1.120 22 K HN 0.300 nan 8.250 nan 0.000 0.428 23 C N 4.194 123.488 119.300 -0.011 0.000 2.538 23 C HA 0.009 4.468 4.460 -0.001 0.000 0.408 23 C C 2.054 177.051 174.990 0.012 0.000 1.421 23 C CA -0.221 58.805 59.018 0.014 0.000 1.642 23 C CB -0.980 26.776 27.740 0.025 0.000 2.553 23 C HN 0.926 nan 8.230 nan 0.000 0.604 24 L N 4.921 126.157 121.223 0.022 0.000 2.131 24 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 24 L C 2.095 178.977 176.870 0.020 0.000 1.092 24 L CA 1.546 56.401 54.840 0.024 0.000 0.759 24 L CB -0.311 41.768 42.059 0.033 0.000 0.903 24 L HN 0.779 nan 8.230 nan 0.000 0.435 25 I N -0.638 119.944 120.570 0.021 0.000 2.315 25 I HA -0.255 3.914 4.170 -0.001 0.000 0.233 25 I C 2.625 178.750 176.117 0.014 0.000 1.067 25 I CA 1.088 62.399 61.300 0.018 0.000 1.376 25 I CB -0.368 37.646 38.000 0.023 0.000 1.143 25 I HN 0.408 nan 8.210 nan 0.000 0.421 26 C N 0.041 119.350 119.300 0.016 0.000 2.500 26 C HA 0.146 4.605 4.460 -0.001 0.000 0.273 26 C C 1.562 176.557 174.990 0.009 0.000 1.428 26 C CA -0.288 58.738 59.018 0.013 0.000 1.766 26 C CB -0.989 26.761 27.740 0.016 0.000 1.817 26 C HN 0.704 nan 8.230 nan 0.000 0.543 27 Q N -0.853 118.951 119.800 0.006 0.000 2.324 27 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 27 Q C 0.107 176.106 176.000 -0.002 0.000 0.645 27 Q CA 1.191 56.993 55.803 -0.001 0.000 1.377 27 Q CB -1.183 27.554 28.738 -0.002 0.000 1.486 27 Q HN 0.797 nan 8.270 nan 0.000 0.796 28 R N 1.363 121.866 120.500 0.005 0.000 2.707 28 R HA 0.235 4.575 4.340 -0.001 0.000 0.270 28 R C 0.040 176.342 176.300 0.005 0.000 1.083 28 R CA -0.299 55.806 56.100 0.007 0.000 1.182 28 R CB 0.391 30.701 30.300 0.015 0.000 1.084 28 R HN 0.160 nan 8.270 nan 0.000 0.528 29 E N 1.744 121.950 120.200 0.009 0.000 2.376 29 E HA -0.009 4.340 4.350 -0.001 0.000 0.266 29 E C -0.017 176.607 176.600 0.040 0.000 1.009 29 E CA -0.016 56.390 56.400 0.011 0.000 0.902 29 E CB 0.570 30.285 29.700 0.024 0.000 0.972 29 E HN 0.225 nan 8.360 nan 0.000 0.439 30 L N 2.413 123.667 121.223 0.051 0.000 2.475 30 L HA 0.039 4.378 4.340 -0.001 0.000 0.250 30 L C 0.962 177.937 176.870 0.175 0.000 1.224 30 L CA -0.473 54.444 54.840 0.128 0.000 0.821 30 L CB 0.035 42.208 42.059 0.190 0.000 1.141 30 L HN 0.510 nan 8.230 nan 0.000 0.494 31 N N 1.640 120.438 118.700 0.163 0.000 2.452 31 N HA 0.028 4.767 4.740 -0.001 0.000 0.266 31 N C -1.850 173.749 175.510 0.149 0.000 1.209 31 N CA -1.437 51.689 53.050 0.126 0.000 0.929 31 N CB 1.085 39.625 38.487 0.088 0.000 1.063 31 N HN 0.226 nan 8.380 nan 0.000 0.472 32 P HA -0.094 nan 4.420 nan 0.000 0.223 32 P C -0.187 177.080 177.300 -0.055 0.000 1.144 32 P CA 0.876 64.024 63.100 0.081 0.000 0.783 32 P CB 0.074 31.816 31.700 0.071 0.000 0.771 33 D N 0.024 120.409 120.400 -0.025 0.000 2.416 33 D HA 0.014 4.653 4.640 -0.001 0.000 0.240 33 D C 1.330 177.569 176.300 -0.101 0.000 1.250 33 D CA -0.133 53.833 54.000 -0.057 0.000 0.967 33 D CB 0.058 40.849 40.800 -0.015 0.000 1.059 33 D HN -0.244 nan 8.370 nan 0.000 0.512 34 V N 3.654 123.420 119.914 -0.246 0.000 2.233 34 V HA -0.324 3.796 4.120 -0.001 0.000 0.252 34 V C 2.231 178.267 176.094 -0.098 0.000 1.063 34 V CA 1.728 63.830 62.300 -0.330 0.000 1.032 34 V CB -0.490 31.067 31.823 -0.443 0.000 0.645 34 V HN 0.593 nan 8.190 nan 0.000 0.446 35 Q N -0.668 119.101 119.800 -0.052 0.000 2.541 35 Q HA 0.035 4.374 4.340 -0.001 0.000 0.215 35 Q C 2.003 178.030 176.000 0.044 0.000 0.977 35 Q CA 1.166 56.978 55.803 0.015 0.000 0.934 35 Q CB -0.453 28.296 28.738 0.018 0.000 0.988 35 Q HN 0.737 nan 8.270 nan 0.000 0.521 36 A N 0.389 123.232 122.820 0.039 0.000 2.238 36 A HA 0.036 4.355 4.320 -0.001 0.000 0.210 36 A C 0.755 178.396 177.584 0.094 0.000 1.179 36 A CA -0.213 51.861 52.037 0.062 0.000 0.827 36 A CB 0.139 19.167 19.000 0.046 0.000 0.856 36 A HN 0.188 nan 8.150 nan 0.000 0.488 37 N N -0.061 118.701 118.700 0.103 0.000 2.445 37 N HA 0.189 4.929 4.740 -0.001 0.000 0.264 37 N C -0.790 174.812 175.510 0.153 0.000 1.227 37 N CA -0.106 53.027 53.050 0.139 0.000 0.963 37 N CB 0.408 38.992 38.487 0.163 0.000 1.188 37 N HN 0.429 nan 8.380 nan 0.000 0.491 38 H N 0.447 119.556 119.070 0.066 0.000 2.556 38 H HA 0.296 4.851 4.556 -0.001 0.000 0.310 38 H C -0.792 174.550 175.328 0.023 0.000 1.057 38 H CA -0.684 55.402 56.048 0.063 0.000 1.264 38 H CB 0.475 30.273 29.762 0.060 0.000 1.404 38 H HN 0.244 nan 8.280 nan 0.000 0.462 39 L N 5.450 126.364 121.223 -0.515 0.000 2.363 39 L HA 0.204 4.543 4.340 -0.001 0.000 0.286 39 L C -0.340 176.270 176.870 -0.434 0.000 1.106 39 L CA -0.092 54.479 54.840 -0.448 0.000 0.859 39 L CB -0.143 41.598 42.059 -0.530 0.000 1.223 39 L HN 0.749 nan 8.230 nan 0.000 0.446 40 D N 3.099 123.369 120.400 -0.217 0.000 2.339 40 D HA 0.390 5.029 4.640 -0.001 0.000 0.245 40 D C -0.502 175.840 176.300 0.071 0.000 1.115 40 D CA 0.492 54.502 54.000 0.017 0.000 0.917 40 D CB 0.555 41.394 40.800 0.064 0.000 1.192 40 D HN 0.761 nan 8.370 nan 0.000 0.428 41 H N -1.131 117.975 119.070 0.061 0.000 2.990 41 H HA 0.388 4.943 4.556 -0.001 0.000 0.336 41 H C -1.538 173.886 175.328 0.160 0.000 1.306 41 H CA -1.132 54.952 56.048 0.060 0.000 1.118 41 H CB 0.925 30.711 29.762 0.040 0.000 1.856 41 H HN 0.134 nan 8.280 nan 0.000 0.538 42 D N 0.017 120.520 120.400 0.171 0.000 2.313 42 D HA 0.088 4.728 4.640 -0.001 0.000 0.239 42 D C -0.008 176.390 176.300 0.163 0.000 1.142 42 D CA -0.201 53.844 54.000 0.074 0.000 0.847 42 D CB 0.565 41.411 40.800 0.077 0.000 1.082 42 D HN 0.623 nan 8.370 nan 0.000 0.480 43 H N 1.448 120.417 119.070 -0.168 0.000 2.556 43 H HA 0.064 4.619 4.556 -0.001 0.000 0.268 43 H C 0.196 175.522 175.328 -0.005 0.000 0.996 43 H CA 0.051 56.047 56.048 -0.088 0.000 1.157 43 H CB -0.315 29.369 29.762 -0.129 0.000 1.355 43 H HN 0.410 nan 8.280 nan 0.000 0.597 44 E N 0.956 121.223 120.200 0.112 0.000 2.481 44 E HA -0.047 4.302 4.350 -0.001 0.000 0.263 44 E C 0.556 177.209 176.600 0.089 0.000 0.992 44 E CA 0.111 56.559 56.400 0.080 0.000 0.938 44 E CB 0.470 30.207 29.700 0.061 0.000 0.933 44 E HN 0.330 nan 8.360 nan 0.000 0.453 45 L N 3.183 124.448 121.223 0.070 0.000 2.607 45 L HA 0.285 4.624 4.340 -0.001 0.000 0.228 45 L C 0.312 177.212 176.870 0.049 0.000 1.123 45 L CA -0.046 54.829 54.840 0.059 0.000 0.890 45 L CB -0.119 41.968 42.059 0.047 0.000 1.103 45 L HN 0.315 nan 8.230 nan 0.000 0.468 46 N N -0.268 118.462 118.700 0.050 0.000 2.329 46 N HA 0.599 5.338 4.740 -0.001 0.000 0.282 46 N C -0.194 175.342 175.510 0.045 0.000 1.198 46 N CA 0.443 53.519 53.050 0.043 0.000 0.790 46 N CB 2.625 41.135 38.487 0.038 0.000 1.579 46 N HN 0.078 nan 8.380 nan 0.000 0.475 47 G N 1.159 109.983 108.800 0.039 0.000 2.660 47 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.247 47 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.247 47 G C -2.044 172.880 174.900 0.039 0.000 1.328 47 G CA -0.543 44.580 45.100 0.038 0.000 0.884 47 G HN 0.439 nan 8.290 nan 0.000 0.531 48 P HA 0.059 nan 4.420 nan 0.000 0.230 48 P C 1.028 178.355 177.300 0.044 0.000 1.158 48 P CA 1.215 64.337 63.100 0.038 0.000 0.769 48 P CB -0.005 31.715 31.700 0.033 0.000 0.807 49 K N -0.647 119.783 120.400 0.050 0.000 2.353 49 K HA 0.318 4.637 4.320 -0.001 0.000 0.195 49 K C 0.977 177.619 176.600 0.069 0.000 1.031 49 K CA -0.201 56.121 56.287 0.058 0.000 1.079 49 K CB 0.228 32.763 32.500 0.058 0.000 0.857 49 K HN -0.009 nan 8.250 nan 0.000 0.535 50 A N 1.247 124.107 122.820 0.066 0.000 2.587 50 A HA 0.263 4.582 4.320 -0.001 0.000 0.235 50 A C 1.429 179.068 177.584 0.091 0.000 1.044 50 A CA 1.011 53.095 52.037 0.078 0.000 0.754 50 A CB -0.707 18.330 19.000 0.062 0.000 0.968 50 A HN 0.578 nan 8.150 nan 0.000 0.509 51 G N 1.514 110.396 108.800 0.135 0.000 2.216 51 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.269 51 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.269 51 G C 0.390 175.366 174.900 0.126 0.000 0.981 51 G CA 1.264 46.453 45.100 0.148 0.000 0.658 51 G HN 0.938 nan 8.290 nan 0.000 0.539 52 K N 0.528 120.998 120.400 0.118 0.000 2.379 52 K HA 0.429 4.749 4.320 -0.001 0.000 0.284 52 K C 0.912 177.573 176.600 0.102 0.000 1.044 52 K CA -0.524 55.817 56.287 0.090 0.000 0.974 52 K CB 1.343 33.888 32.500 0.075 0.000 0.962 52 K HN 0.068 nan 8.250 nan 0.000 0.474 53 V N 4.526 124.469 119.914 0.048 0.000 2.694 53 V HA -0.088 4.032 4.120 -0.001 0.000 0.306 53 V C 1.335 177.398 176.094 -0.052 0.000 1.054 53 V CA 0.750 63.030 62.300 -0.032 0.000 1.161 53 V CB 0.683 32.441 31.823 -0.110 0.000 0.916 53 V HN 0.805 nan 8.190 nan 0.000 0.490 54 R N 2.307 122.723 120.500 -0.140 0.000 2.342 54 R HA 0.461 4.800 4.340 -0.001 0.000 0.204 54 R C 0.684 176.861 176.300 -0.206 0.000 0.882 54 R CA 0.566 56.609 56.100 -0.094 0.000 1.041 54 R CB 1.038 31.324 30.300 -0.023 0.000 1.188 54 R HN 0.927 nan 8.270 nan 0.000 0.598 55 G N 0.649 109.132 108.800 -0.529 0.000 2.361 55 G HA2 0.129 4.088 3.960 -0.001 0.000 0.305 55 G HA3 0.129 4.088 3.960 -0.001 0.000 0.305 55 G C -2.280 172.388 174.900 -0.386 0.000 1.367 55 G CA -1.025 43.765 45.100 -0.517 0.000 0.951 55 G HN -0.072 nan 8.290 nan 0.000 0.615 56 L N 0.342 121.470 121.223 -0.159 0.000 2.276 56 L HA 0.791 5.130 4.340 -0.001 0.000 0.286 56 L C 0.112 177.002 176.870 0.033 0.000 1.061 56 L CA -0.377 54.442 54.840 -0.035 0.000 0.807 56 L CB 0.954 43.066 42.059 0.088 0.000 1.177 56 L HN 0.513 nan 8.230 nan 0.000 0.429 57 L N 3.238 124.504 121.223 0.072 0.000 2.341 57 L HA 0.578 4.918 4.340 -0.001 0.000 0.267 57 L C -0.050 176.885 176.870 0.108 0.000 1.009 57 L CA -1.052 53.840 54.840 0.086 0.000 0.819 57 L CB 1.906 44.022 42.059 0.096 0.000 1.323 57 L HN 0.690 nan 8.230 nan 0.000 0.425 58 C N -0.880 118.466 119.300 0.076 0.000 2.649 58 C HA 0.231 4.690 4.460 -0.001 0.000 0.377 58 C C 1.639 176.660 174.990 0.052 0.000 1.321 58 C CA -0.676 58.385 59.018 0.071 0.000 2.368 58 C CB 0.208 27.979 27.740 0.051 0.000 2.597 58 C HN 0.831 nan 8.230 nan 0.000 0.678 59 N N -0.047 118.674 118.700 0.036 0.000 2.188 59 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 59 N C 1.486 176.980 175.510 -0.027 0.000 1.018 59 N CA 1.107 54.148 53.050 -0.015 0.000 0.858 59 N CB -0.654 37.830 38.487 -0.004 0.000 0.989 59 N HN 0.832 nan 8.380 nan 0.000 0.426 60 L N 1.029 122.251 121.223 -0.001 0.000 1.971 60 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 60 L C 2.151 179.021 176.870 0.001 0.000 1.072 60 L CA 1.785 56.626 54.840 0.001 0.000 0.758 60 L CB -0.809 41.257 42.059 0.012 0.000 0.889 60 L HN 0.134 nan 8.230 nan 0.000 0.433 61 C N -0.393 118.913 119.300 0.010 0.000 2.422 61 C HA -0.108 4.351 4.460 -0.001 0.000 0.279 61 C C 2.572 177.564 174.990 0.004 0.000 1.305 61 C CA 1.037 60.064 59.018 0.015 0.000 1.757 61 C CB -1.656 26.099 27.740 0.025 0.000 1.962 61 C HN 0.766 nan 8.230 nan 0.000 0.499 62 N N 1.417 120.106 118.700 -0.019 0.000 2.058 62 N HA -0.099 4.640 4.740 -0.001 0.000 0.191 62 N C 1.734 177.195 175.510 -0.081 0.000 1.037 62 N CA 2.011 55.021 53.050 -0.066 0.000 0.848 62 N CB -0.283 38.089 38.487 -0.193 0.000 1.021 62 N HN 0.382 nan 8.380 nan 0.000 0.422 63 A N 0.127 122.898 122.820 -0.081 0.000 1.933 63 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 63 A C 2.301 179.874 177.584 -0.018 0.000 1.175 63 A CA 1.796 53.799 52.037 -0.057 0.000 0.628 63 A CB -1.192 17.779 19.000 -0.049 0.000 0.814 63 A HN 0.480 nan 8.150 nan 0.000 0.444 64 A N -0.779 122.042 122.820 0.001 0.000 1.969 64 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 64 A C 2.070 179.681 177.584 0.046 0.000 1.169 64 A CA 1.690 53.745 52.037 0.029 0.000 0.635 64 A CB -0.342 18.678 19.000 0.034 0.000 0.810 64 A HN 0.496 nan 8.150 nan 0.000 0.445 65 E N 0.050 120.270 120.200 0.033 0.000 2.112 65 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 65 E C 2.140 178.749 176.600 0.015 0.000 0.979 65 E CA 1.111 57.543 56.400 0.052 0.000 0.814 65 E CB -0.460 29.265 29.700 0.042 0.000 0.762 65 E HN 0.468 nan 8.360 nan 0.000 0.460 66 G N 1.432 110.213 108.800 -0.032 0.000 2.421 66 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.216 66 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.216 66 G C 1.588 176.477 174.900 -0.017 0.000 1.171 66 G CA 1.251 46.310 45.100 -0.069 0.000 0.775 66 G HN 0.402 nan 8.290 nan 0.000 0.543 67 Q N -0.346 119.466 119.800 0.019 0.000 2.226 67 Q HA 0.100 4.439 4.340 -0.001 0.000 0.204 67 Q C 2.255 178.303 176.000 0.080 0.000 0.975 67 Q CA 1.472 57.313 55.803 0.065 0.000 0.866 67 Q CB -0.388 28.382 28.738 0.053 0.000 0.915 67 Q HN 0.465 nan 8.270 nan 0.000 0.440 68 M N -0.401 119.248 119.600 0.082 0.000 2.156 68 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 68 M C 1.878 178.222 176.300 0.073 0.000 1.067 68 M CA 1.499 56.867 55.300 0.115 0.000 1.131 68 M CB 0.092 32.825 32.600 0.222 0.000 1.368 68 M HN 0.173 nan 8.290 nan 0.000 0.416 69 K N -0.499 119.878 120.400 -0.038 0.000 2.026 69 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 69 K C 1.852 178.390 176.600 -0.104 0.000 1.048 69 K CA 2.016 58.116 56.287 -0.312 0.000 0.929 69 K CB -0.558 31.661 32.500 -0.468 0.000 0.713 69 K HN 0.373 nan 8.250 nan 0.000 0.439 70 H N 0.782 119.776 119.070 -0.126 0.000 2.252 70 H HA -0.110 4.445 4.556 -0.001 0.000 0.292 70 H C 1.573 176.851 175.328 -0.084 0.000 1.082 70 H CA 2.592 58.588 56.048 -0.086 0.000 1.229 70 H CB -0.088 29.637 29.762 -0.062 0.000 1.353 70 H HN 0.184 nan 8.280 nan 0.000 0.488 71 K N -0.918 119.340 120.400 -0.237 0.000 2.059 71 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 71 K C 2.289 178.711 176.600 -0.296 0.000 1.050 71 K CA 1.711 57.822 56.287 -0.293 0.000 0.927 71 K CB -0.547 31.848 32.500 -0.174 0.000 0.714 71 K HN 0.247 nan 8.250 nan 0.000 0.447 72 F N 2.914 122.637 119.950 -0.379 0.000 2.091 72 F HA -0.287 4.239 4.527 -0.001 0.000 0.299 72 F C 1.789 177.420 175.800 -0.282 0.000 1.103 72 F CA 1.633 59.398 58.000 -0.392 0.000 1.228 72 F CB -0.318 38.511 39.000 -0.285 0.000 0.984 72 F HN 0.064 nan 8.300 nan 0.000 0.477 73 N N 0.676 119.240 118.700 -0.227 0.000 2.094 73 N HA -0.192 4.548 4.740 -0.001 0.000 0.191 73 N C 1.917 177.224 175.510 -0.338 0.000 1.023 73 N CA 1.641 54.534 53.050 -0.261 0.000 0.857 73 N CB -0.582 37.842 38.487 -0.106 0.000 1.013 73 N HN 0.406 nan 8.380 nan 0.000 0.426 74 R N 0.677 120.962 120.500 -0.358 0.000 2.189 74 R HA 0.008 4.347 4.340 -0.001 0.000 0.218 74 R C 2.257 178.385 176.300 -0.286 0.000 1.074 74 R CA 1.025 56.937 56.100 -0.312 0.000 0.991 74 R CB -0.240 29.843 30.300 -0.361 0.000 0.883 74 R HN 0.384 nan 8.270 nan 0.000 0.457 75 S N -0.393 115.089 115.700 -0.363 0.000 2.383 75 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 75 S C 1.632 176.056 174.600 -0.294 0.000 1.026 75 S CA 1.070 59.073 58.200 -0.327 0.000 0.981 75 S CB -0.169 62.788 63.200 -0.406 0.000 0.818 75 S HN 0.479 nan 8.310 nan 0.000 0.472 76 G N 0.936 109.516 108.800 -0.366 0.000 2.136 76 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.242 76 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.242 76 G C 0.526 175.258 174.900 -0.278 0.000 0.989 76 G CA 0.411 45.343 45.100 -0.280 0.000 0.682 76 G HN 0.521 nan 8.290 nan 0.000 0.522 77 L N -0.510 120.458 121.223 -0.425 0.000 2.127 77 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 77 L C 2.962 179.763 176.870 -0.114 0.000 1.089 77 L CA 1.906 56.599 54.840 -0.245 0.000 0.757 77 L CB -0.338 41.593 42.059 -0.212 0.000 0.899 77 L HN 0.227 nan 8.230 nan 0.000 0.434 78 K N 0.420 120.713 120.400 -0.179 0.000 2.097 78 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 78 K C 1.665 178.277 176.600 0.019 0.000 1.049 78 K CA 1.485 57.789 56.287 0.029 0.000 0.933 78 K CB -0.250 32.284 32.500 0.056 0.000 0.717 78 K HN 0.381 nan 8.250 nan 0.000 0.442 79 G N 0.322 109.105 108.800 -0.029 0.000 3.314 79 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.238 79 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.238 79 G C 0.747 175.642 174.900 -0.007 0.000 1.184 79 G CA -0.208 44.886 45.100 -0.011 0.000 0.806 79 G HN 0.351 nan 8.290 nan 0.000 0.536 80 Q N -0.761 119.038 119.800 -0.002 0.000 2.194 80 Q HA 0.298 4.638 4.340 -0.001 0.000 0.214 80 Q C 1.493 177.513 176.000 0.034 0.000 0.838 80 Q CA 0.222 56.029 55.803 0.008 0.000 0.972 80 Q CB 1.073 29.809 28.738 -0.004 0.000 1.131 80 Q HN 0.409 nan 8.270 nan 0.000 0.498 81 G N 0.489 109.319 108.800 0.050 0.000 2.175 81 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.244 81 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.244 81 G C 0.006 174.966 174.900 0.099 0.000 0.982 81 G CA -0.022 45.117 45.100 0.066 0.000 0.641 81 G HN 0.199 nan 8.290 nan 0.000 0.527 82 V N 1.941 121.939 119.914 0.140 0.000 2.328 82 V HA 0.402 4.521 4.120 -0.001 0.000 0.278 82 V C 0.399 176.687 176.094 0.323 0.000 1.021 82 V CA -1.131 61.297 62.300 0.213 0.000 0.838 82 V CB 1.383 33.362 31.823 0.260 0.000 0.999 82 V HN 0.256 nan 8.190 nan 0.000 0.447 83 D N 1.705 122.249 120.400 0.241 0.000 2.341 83 D HA -0.072 4.568 4.640 -0.001 0.000 0.235 83 D C 0.701 177.112 176.300 0.185 0.000 1.265 83 D CA 0.258 54.393 54.000 0.225 0.000 0.888 83 D CB 0.573 41.434 40.800 0.102 0.000 1.192 83 D HN 0.574 nan 8.370 nan 0.000 0.462 84 Y N 0.537 120.659 120.300 -0.296 0.000 2.200 84 Y HA -0.077 4.472 4.550 -0.001 0.000 0.290 84 Y C 2.032 177.774 175.900 -0.263 0.000 1.137 84 Y CA 1.415 59.007 58.100 -0.847 0.000 1.163 84 Y CB -0.229 37.705 38.460 -0.877 0.000 0.988 84 Y HN 0.332 nan 8.280 nan 0.000 0.518 85 L N -0.209 120.886 121.223 -0.213 0.000 2.131 85 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 85 L C 2.234 179.020 176.870 -0.141 0.000 1.092 85 L CA 1.638 56.353 54.840 -0.209 0.000 0.759 85 L CB -0.480 41.526 42.059 -0.089 0.000 0.903 85 L HN 0.263 nan 8.230 nan 0.000 0.435 86 E N -0.916 119.255 120.200 -0.049 0.000 2.107 86 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 86 E C 1.893 178.489 176.600 -0.008 0.000 0.982 86 E CA 1.141 57.535 56.400 -0.010 0.000 0.809 86 E CB -0.171 29.563 29.700 0.057 0.000 0.756 86 E HN 0.473 nan 8.360 nan 0.000 0.459 87 W N 1.622 122.864 121.300 -0.098 0.000 2.335 87 W HA -0.176 4.483 4.660 -0.001 0.000 0.311 87 W C 1.687 178.120 176.519 -0.143 0.000 1.213 87 W CA 1.411 58.720 57.345 -0.061 0.000 1.274 87 W CB -0.175 29.300 29.460 0.025 0.000 1.148 87 W HN -0.035 nan 8.180 nan 0.000 0.498 88 L N 0.560 121.655 121.223 -0.213 0.000 2.027 88 L HA -0.200 4.139 4.340 -0.001 0.000 0.206 88 L C 2.689 179.369 176.870 -0.317 0.000 1.074 88 L CA 2.006 56.643 54.840 -0.338 0.000 0.745 88 L CB -1.343 40.529 42.059 -0.311 0.000 0.898 88 L HN 0.178 nan 8.230 nan 0.000 0.433 89 E N 0.293 120.359 120.200 -0.224 0.000 2.097 89 E HA -0.272 4.077 4.350 -0.001 0.000 0.196 89 E C 1.635 178.123 176.600 -0.186 0.000 1.000 89 E CA 1.690 57.992 56.400 -0.163 0.000 0.804 89 E CB -0.372 29.263 29.700 -0.107 0.000 0.740 89 E HN 0.476 nan 8.360 nan 0.000 0.454 90 N N 1.088 119.639 118.700 -0.248 0.000 2.106 90 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 90 N C 1.998 177.322 175.510 -0.310 0.000 1.029 90 N CA 1.151 54.053 53.050 -0.247 0.000 0.848 90 N CB -0.574 37.763 38.487 -0.250 0.000 1.007 90 N HN 0.204 nan 8.380 nan 0.000 0.423 91 L N 1.019 121.901 121.223 -0.568 0.000 1.997 91 L HA -0.126 4.213 4.340 -0.001 0.000 0.216 91 L C 2.030 178.792 176.870 -0.179 0.000 1.074 91 L CA 1.518 56.048 54.840 -0.517 0.000 0.763 91 L CB -0.909 40.673 42.059 -0.796 0.000 0.890 91 L HN 0.148 nan 8.230 nan 0.000 0.434 92 L N -1.250 119.865 121.223 -0.179 0.000 2.156 92 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 92 L C 2.258 179.100 176.870 -0.046 0.000 1.095 92 L CA 2.144 56.931 54.840 -0.087 0.000 0.770 92 L CB -0.751 41.252 42.059 -0.092 0.000 0.914 92 L HN 0.351 nan 8.230 nan 0.000 0.439 93 T N -1.538 112.987 114.554 -0.049 0.000 2.777 93 T HA -0.228 4.122 4.350 -0.001 0.000 0.266 93 T C 1.601 176.315 174.700 0.024 0.000 1.040 93 T CA 1.719 63.808 62.100 -0.018 0.000 1.141 93 T CB -0.502 68.353 68.868 -0.021 0.000 0.868 93 T HN 0.482 nan 8.240 nan 0.000 0.444 94 Y N 1.957 122.209 120.300 -0.080 0.000 2.081 94 Y HA -0.133 4.416 4.550 -0.001 0.000 0.280 94 Y C 1.882 177.781 175.900 -0.001 0.000 1.163 94 Y CA 1.339 59.406 58.100 -0.054 0.000 1.135 94 Y CB -0.558 37.842 38.460 -0.101 0.000 0.970 94 Y HN 0.124 nan 8.280 nan 0.000 0.498 95 L N 0.139 121.369 121.223 0.012 0.000 2.376 95 L HA -0.125 4.215 4.340 -0.001 0.000 0.219 95 L C 1.901 178.779 176.870 0.013 0.000 1.133 95 L CA 1.143 55.974 54.840 -0.016 0.000 0.816 95 L CB -0.356 41.735 42.059 0.054 0.000 0.933 95 L HN 0.120 nan 8.230 nan 0.000 0.449 96 K N -0.157 120.233 120.400 -0.017 0.000 2.404 96 K HA 0.081 4.400 4.320 -0.001 0.000 0.194 96 K C 0.738 177.304 176.600 -0.057 0.000 1.023 96 K CA -0.069 56.197 56.287 -0.035 0.000 1.094 96 K CB 0.267 32.745 32.500 -0.037 0.000 0.841 96 K HN 0.287 nan 8.250 nan 0.000 0.523 97 S N 0.740 116.413 115.700 -0.045 0.000 2.584 97 S HA 0.074 4.543 4.470 -0.001 0.000 0.273 97 S C -0.296 174.257 174.600 -0.079 0.000 1.311 97 S CA -0.971 57.201 58.200 -0.047 0.000 1.034 97 S CB 1.414 64.591 63.200 -0.039 0.000 0.939 97 S HN 0.095 nan 8.310 nan 0.000 0.513 98 D N 1.215 121.550 120.400 -0.108 0.000 2.346 98 D HA 0.096 4.735 4.640 -0.001 0.000 0.267 98 D C 0.168 176.403 176.300 -0.108 0.000 1.320 98 D CA -0.107 53.787 54.000 -0.177 0.000 0.951 98 D CB -0.149 40.584 40.800 -0.112 0.000 1.079 98 D HN 0.680 nan 8.370 nan 0.000 0.509 99 Y N 0.607 120.849 120.300 -0.098 0.000 2.531 99 Y HA 0.295 4.845 4.550 -0.001 0.000 0.249 99 Y C 1.967 177.822 175.900 -0.076 0.000 1.168 99 Y CA -0.752 57.292 58.100 -0.093 0.000 1.226 99 Y CB -0.459 37.930 38.460 -0.118 0.000 1.177 99 Y HN 0.158 nan 8.280 nan 0.000 0.527 100 T N 0.642 115.091 114.554 -0.174 0.000 2.714 100 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 100 T C 1.551 176.221 174.700 -0.049 0.000 1.036 100 T CA 2.151 64.174 62.100 -0.128 0.000 1.148 100 T CB -0.143 68.629 68.868 -0.160 0.000 0.856 100 T HN 0.425 nan 8.240 nan 0.000 0.462 101 Q N 0.710 120.494 119.800 -0.027 0.000 2.247 101 Q HA 0.260 4.599 4.340 -0.001 0.000 0.204 101 Q C 0.443 176.443 176.000 0.000 0.000 0.872 101 Q CA -0.102 55.691 55.803 -0.017 0.000 0.951 101 Q CB -0.119 28.609 28.738 -0.018 0.000 1.099 101 Q HN 0.486 nan 8.270 nan 0.000 0.501 102 N N 1.318 120.032 118.700 0.023 0.000 2.255 102 N HA 0.029 4.768 4.740 -0.001 0.000 0.253 102 N C 0.336 175.849 175.510 0.005 0.000 1.313 102 N CA 0.033 53.098 53.050 0.026 0.000 0.912 102 N CB 0.380 38.903 38.487 0.060 0.000 1.145 102 N HN 0.019 nan 8.380 nan 0.000 0.511 103 N N -0.291 118.410 118.700 0.003 0.000 2.364 103 N HA 0.287 5.027 4.740 -0.001 0.000 0.264 103 N C -0.506 174.993 175.510 -0.018 0.000 1.263 103 N CA -0.129 52.915 53.050 -0.010 0.000 0.959 103 N CB 0.332 38.816 38.487 -0.006 0.000 1.204 103 N HN 0.299 nan 8.380 nan 0.000 0.550 104 I N 0.303 120.854 120.570 -0.032 0.000 2.377 104 I HA 0.099 4.269 4.170 -0.001 0.000 0.293 104 I C 0.815 176.955 176.117 0.037 0.000 0.987 104 I CA -0.489 60.783 61.300 -0.046 0.000 1.185 104 I CB 0.853 38.773 38.000 -0.133 0.000 1.341 104 I HN 0.338 nan 8.210 nan 0.000 0.455 105 H N 7.910 126.975 119.070 -0.008 0.000 2.690 105 H HA 0.191 4.747 4.556 -0.001 0.000 0.365 105 H C -1.779 173.595 175.328 0.076 0.000 1.142 105 H CA -1.340 54.728 56.048 0.034 0.000 1.417 105 H CB 1.640 31.427 29.762 0.041 0.000 1.446 105 H HN 0.377 nan 8.280 nan 0.000 0.599 106 P HA -0.105 nan 4.420 nan 0.000 0.217 106 P C 0.656 178.037 177.300 0.135 0.000 1.151 106 P CA 1.284 64.343 63.100 -0.069 0.000 0.828 106 P CB 0.156 31.743 31.700 -0.188 0.000 0.788 107 N N -1.150 117.752 118.700 0.337 0.000 2.513 107 N HA -0.160 4.579 4.740 -0.001 0.000 0.187 107 N C 1.445 177.131 175.510 0.292 0.000 1.056 107 N CA 0.112 53.361 53.050 0.332 0.000 0.907 107 N CB -0.588 38.113 38.487 0.356 0.000 0.954 107 N HN 0.059 nan 8.380 nan 0.000 0.445 108 F N 1.278 121.325 119.950 0.161 0.000 2.171 108 F HA -0.157 4.370 4.527 -0.001 0.000 0.300 108 F C 2.008 177.863 175.800 0.092 0.000 1.090 108 F CA 0.974 59.040 58.000 0.110 0.000 1.293 108 F CB -0.293 38.764 39.000 0.096 0.000 1.013 108 F HN -0.196 nan 8.300 nan 0.000 0.486 109 V N 0.061 120.041 119.914 0.110 0.000 2.307 109 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 109 V C 2.739 178.819 176.094 -0.024 0.000 1.045 109 V CA 1.956 64.255 62.300 -0.001 0.000 1.024 109 V CB -1.517 30.336 31.823 0.050 0.000 0.651 109 V HN 0.506 nan 8.190 nan 0.000 0.449 110 G N -0.423 108.392 108.800 0.024 0.000 2.418 110 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 110 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 110 G C 1.238 176.145 174.900 0.012 0.000 1.158 110 G CA 1.067 46.186 45.100 0.032 0.000 0.771 110 G HN 0.504 nan 8.290 nan 0.000 0.545 111 D N 0.333 120.720 120.400 -0.021 0.000 2.117 111 D HA -0.038 4.601 4.640 -0.001 0.000 0.198 111 D C 2.341 178.595 176.300 -0.076 0.000 0.982 111 D CA 0.937 54.918 54.000 -0.032 0.000 0.828 111 D CB -0.153 40.640 40.800 -0.011 0.000 0.967 111 D HN 0.183 nan 8.370 nan 0.000 0.464 112 K N 0.857 121.126 120.400 -0.219 0.000 2.097 112 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 112 K C 1.991 178.656 176.600 0.108 0.000 1.049 112 K CA 1.322 57.508 56.287 -0.168 0.000 0.933 112 K CB -0.235 31.977 32.500 -0.479 0.000 0.717 112 K HN 0.117 nan 8.250 nan 0.000 0.442 113 S N -0.267 115.508 115.700 0.125 0.000 2.436 113 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 113 S C 1.585 176.271 174.600 0.142 0.000 1.014 113 S CA 0.520 58.852 58.200 0.220 0.000 0.950 113 S CB -0.145 63.181 63.200 0.210 0.000 0.784 113 S HN 0.274 nan 8.310 nan 0.000 0.504 114 K N 1.208 121.653 120.400 0.074 0.000 2.155 114 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 114 K C 2.279 178.893 176.600 0.023 0.000 1.052 114 K CA 1.174 57.487 56.287 0.044 0.000 0.948 114 K CB -0.165 32.351 32.500 0.027 0.000 0.728 114 K HN 0.606 nan 8.250 nan 0.000 0.448 115 E N 0.971 121.185 120.200 0.023 0.000 2.031 115 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 115 E C 1.863 178.440 176.600 -0.037 0.000 0.994 115 E CA 1.027 57.426 56.400 -0.002 0.000 0.800 115 E CB -0.128 29.577 29.700 0.008 0.000 0.752 115 E HN 0.245 nan 8.360 nan 0.000 0.447 116 F N 1.750 121.569 119.950 -0.219 0.000 2.171 116 F HA -0.179 4.348 4.527 0.000 0.000 0.300 116 F C 2.452 178.089 175.800 -0.270 0.000 1.090 116 F CA 1.848 59.619 58.000 -0.381 0.000 1.293 116 F CB -0.350 38.141 39.000 -0.847 0.000 1.013 116 F HN 0.091 nan 8.300 nan 0.000 0.486 117 S N -0.097 115.527 115.700 -0.127 0.000 2.555 117 S HA -0.080 4.390 4.470 -0.001 0.000 0.230 117 S C 1.851 176.354 174.600 -0.162 0.000 0.978 117 S CA 0.439 58.559 58.200 -0.133 0.000 0.934 117 S CB -0.597 62.606 63.200 0.005 0.000 0.766 117 S HN 0.524 nan 8.310 nan 0.000 0.533 118 R N 0.280 120.682 120.500 -0.163 0.000 2.200 118 R HA 0.330 4.670 4.340 -0.001 0.000 0.208 118 R C 0.499 176.685 176.300 -0.190 0.000 1.033 118 R CA 0.004 56.021 56.100 -0.139 0.000 1.000 118 R CB -0.372 29.871 30.300 -0.095 0.000 0.906 118 R HN 0.380 nan 8.270 nan 0.000 0.462 119 L N 0.812 121.857 121.223 -0.296 0.000 2.503 119 L HA -0.021 4.319 4.340 -0.001 0.000 0.287 119 L C 1.206 177.910 176.870 -0.277 0.000 1.252 119 L CA -0.022 54.623 54.840 -0.326 0.000 0.835 119 L CB 0.029 41.768 42.059 -0.534 0.000 1.099 119 L HN 0.187 nan 8.230 nan 0.000 0.516 120 G N 0.535 109.204 108.800 -0.218 0.000 2.599 120 G HA2 0.132 4.092 3.960 -0.001 0.000 0.264 120 G HA3 0.132 4.092 3.960 -0.001 0.000 0.264 120 G C 0.568 175.348 174.900 -0.201 0.000 1.200 120 G CA -0.402 44.596 45.100 -0.169 0.000 0.896 120 G HN 0.720 nan 8.290 nan 0.000 0.536 121 K N -0.290 120.021 120.400 -0.150 0.000 2.026 121 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 121 K C 2.343 178.859 176.600 -0.142 0.000 1.048 121 K CA 2.240 58.444 56.287 -0.139 0.000 0.929 121 K CB -0.092 32.359 32.500 -0.082 0.000 0.713 121 K HN 0.712 nan 8.250 nan 0.000 0.439 122 E N -0.599 119.536 120.200 -0.107 0.000 2.435 122 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 122 E C 1.358 177.895 176.600 -0.104 0.000 1.029 122 E CA 0.502 56.850 56.400 -0.086 0.000 0.865 122 E CB 0.088 29.760 29.700 -0.045 0.000 0.833 122 E HN 0.392 nan 8.360 nan 0.000 0.510 123 E N 0.800 120.918 120.200 -0.138 0.000 2.072 123 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 123 E C 2.117 178.595 176.600 -0.204 0.000 0.982 123 E CA 1.084 57.392 56.400 -0.154 0.000 0.803 123 E CB -0.024 29.575 29.700 -0.169 0.000 0.755 123 E HN 0.299 nan 8.360 nan 0.000 0.453 124 M N 0.176 119.588 119.600 -0.314 0.000 2.115 124 M HA -0.261 4.218 4.480 -0.001 0.000 0.258 124 M C 2.489 178.716 176.300 -0.122 0.000 1.071 124 M CA 1.756 56.820 55.300 -0.393 0.000 1.100 124 M CB -0.448 31.880 32.600 -0.453 0.000 1.292 124 M HN 0.180 nan 8.290 nan 0.000 0.415 125 M N -0.036 119.410 119.600 -0.257 0.000 2.110 125 M HA -0.248 4.231 4.480 -0.001 0.000 0.257 125 M C 2.456 178.644 176.300 -0.187 0.000 1.071 125 M CA 2.117 57.123 55.300 -0.490 0.000 1.096 125 M CB -0.908 31.349 32.600 -0.573 0.000 1.300 125 M HN 0.446 nan 8.290 nan 0.000 0.411 126 A N -0.176 122.595 122.820 -0.081 0.000 1.958 126 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 126 A C 2.082 179.676 177.584 0.016 0.000 1.178 126 A CA 1.895 53.928 52.037 -0.006 0.000 0.642 126 A CB -0.706 18.284 19.000 -0.016 0.000 0.816 126 A HN 0.486 nan 8.150 nan 0.000 0.453 127 E N -0.340 119.877 120.200 0.029 0.000 2.017 127 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 127 E C 2.197 178.836 176.600 0.064 0.000 0.997 127 E CA 1.641 58.089 56.400 0.079 0.000 0.804 127 E CB -0.433 29.389 29.700 0.203 0.000 0.757 127 E HN 0.753 nan 8.360 nan 0.000 0.448 128 M N 0.201 119.890 119.600 0.148 0.000 2.106 128 M HA -0.215 4.264 4.480 -0.001 0.000 0.259 128 M C 2.480 178.882 176.300 0.170 0.000 1.068 128 M CA 1.086 56.498 55.300 0.185 0.000 1.100 128 M CB -0.472 32.333 32.600 0.342 0.000 1.351 128 M HN 0.068 nan 8.290 nan 0.000 0.404 129 L N 0.695 122.030 121.223 0.186 0.000 2.013 129 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 129 L C 2.643 179.572 176.870 0.098 0.000 1.073 129 L CA 1.981 56.940 54.840 0.199 0.000 0.753 129 L CB -0.722 41.455 42.059 0.196 0.000 0.890 129 L HN 0.337 nan 8.230 nan 0.000 0.432 130 Q N -0.292 119.531 119.800 0.040 0.000 2.311 130 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 130 Q C 2.094 178.069 176.000 -0.041 0.000 0.954 130 Q CA 1.037 56.844 55.803 0.006 0.000 0.885 130 Q CB 0.045 28.784 28.738 0.003 0.000 0.963 130 Q HN 0.546 nan 8.270 nan 0.000 0.471 131 R N -1.141 119.276 120.500 -0.138 0.000 2.313 131 R HA 0.077 4.416 4.340 -0.001 0.000 0.199 131 R C 1.029 177.273 176.300 -0.094 0.000 0.958 131 R CA 0.586 56.515 56.100 -0.286 0.000 1.047 131 R CB 0.222 29.962 30.300 -0.932 0.000 0.955 131 R HN 0.359 nan 8.270 nan 0.000 0.481 132 G N 0.812 109.642 108.800 0.049 0.000 2.148 132 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 132 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 132 G C 0.028 175.131 174.900 0.338 0.000 0.981 132 G CA -0.270 44.929 45.100 0.166 0.000 0.670 132 G HN 0.131 nan 8.290 nan 0.000 0.528 133 F N 1.032 121.036 119.950 0.090 0.000 2.444 133 F HA 0.557 5.083 4.527 -0.001 0.000 0.331 133 F C 1.044 176.938 175.800 0.157 0.000 1.167 133 F CA -1.019 57.039 58.000 0.096 0.000 1.262 133 F CB 0.589 39.646 39.000 0.096 0.000 1.196 133 F HN 0.177 nan 8.300 nan 0.000 0.583 134 E N 0.615 120.986 120.200 0.286 0.000 2.227 134 E HA 0.476 4.825 4.350 -0.001 0.000 0.268 134 E C -1.540 175.222 176.600 0.270 0.000 0.907 134 E CA -0.661 55.865 56.400 0.210 0.000 0.786 134 E CB 2.500 32.240 29.700 0.067 0.000 1.191 134 E HN 0.488 nan 8.360 nan 0.000 0.411 135 Y N -0.815 119.541 120.300 0.094 0.000 2.644 135 Y HA 0.495 5.044 4.550 -0.001 0.000 0.338 135 Y C -1.023 174.916 175.900 0.065 0.000 1.119 135 Y CA -1.457 56.697 58.100 0.090 0.000 1.060 135 Y CB 0.947 39.483 38.460 0.128 0.000 1.294 135 Y HN 0.220 nan 8.280 nan 0.000 0.472 136 N N 2.212 121.030 118.700 0.197 0.000 2.434 136 N HA 0.087 4.826 4.740 -0.001 0.000 0.272 136 N C 0.418 176.063 175.510 0.225 0.000 1.040 136 N CA -0.361 52.746 53.050 0.096 0.000 0.956 136 N CB 1.621 40.161 38.487 0.089 0.000 1.108 136 N HN 0.746 nan 8.380 nan 0.000 0.481 137 E N 0.881 121.150 120.200 0.116 0.000 2.187 137 E HA -0.169 4.180 4.350 -0.001 0.000 0.199 137 E C 1.376 178.065 176.600 0.149 0.000 1.004 137 E CA 1.351 57.862 56.400 0.186 0.000 0.813 137 E CB -0.136 29.613 29.700 0.082 0.000 0.736 137 E HN 0.677 nan 8.360 nan 0.000 0.468 138 S N 0.426 116.186 115.700 0.100 0.000 2.603 138 S HA -0.011 4.458 4.470 -0.001 0.000 0.220 138 S C 0.475 175.123 174.600 0.079 0.000 0.967 138 S CA -0.322 57.922 58.200 0.075 0.000 0.920 138 S CB 0.102 63.332 63.200 0.050 0.000 0.773 138 S HN -0.074 nan 8.310 nan 0.000 0.529 139 D N 3.758 124.223 120.400 0.109 0.000 2.443 139 D HA 0.155 4.794 4.640 -0.001 0.000 0.239 139 D C 0.779 177.123 176.300 0.073 0.000 1.136 139 D CA 0.596 54.655 54.000 0.100 0.000 0.879 139 D CB 1.351 42.236 40.800 0.141 0.000 1.195 139 D HN 0.525 nan 8.370 nan 0.000 0.443 140 T N -0.979 113.608 114.554 0.055 0.000 2.788 140 T HA 0.119 4.468 4.350 -0.001 0.000 0.287 140 T C 1.255 175.975 174.700 0.033 0.000 1.007 140 T CA -0.584 61.538 62.100 0.036 0.000 1.005 140 T CB 1.470 70.356 68.868 0.030 0.000 1.012 140 T HN 0.243 nan 8.240 nan 0.000 0.530 141 K N 0.154 120.559 120.400 0.008 0.000 2.097 141 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 141 K C 2.412 179.025 176.600 0.021 0.000 1.049 141 K CA 1.718 57.996 56.287 -0.013 0.000 0.933 141 K CB -0.688 31.784 32.500 -0.047 0.000 0.717 141 K HN 0.737 nan 8.250 nan 0.000 0.442 142 T N 1.253 115.824 114.554 0.028 0.000 2.652 142 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 142 T C 1.833 176.578 174.700 0.075 0.000 1.039 142 T CA 1.526 63.654 62.100 0.046 0.000 1.153 142 T CB -0.232 68.657 68.868 0.034 0.000 0.863 142 T HN 0.358 nan 8.240 nan 0.000 0.428 143 Q N 0.385 120.228 119.800 0.072 0.000 2.050 143 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 143 Q C 2.491 178.565 176.000 0.124 0.000 0.980 143 Q CA 1.152 57.007 55.803 0.086 0.000 0.840 143 Q CB -0.492 28.291 28.738 0.075 0.000 0.898 143 Q HN 0.453 nan 8.270 nan 0.000 0.424 144 L N 0.459 121.770 121.223 0.146 0.000 1.997 144 L HA -0.290 4.050 4.340 -0.001 0.000 0.216 144 L C 2.358 179.419 176.870 0.318 0.000 1.074 144 L CA 1.358 56.331 54.840 0.222 0.000 0.763 144 L CB -0.650 41.529 42.059 0.200 0.000 0.890 144 L HN 0.282 nan 8.230 nan 0.000 0.434 145 I N -0.108 120.664 120.570 0.336 0.000 2.074 145 I HA -0.416 3.754 4.170 -0.001 0.000 0.238 145 I C 2.789 179.043 176.117 0.228 0.000 1.037 145 I CA 1.694 63.211 61.300 0.361 0.000 1.301 145 I CB -0.659 37.479 38.000 0.229 0.000 1.016 145 I HN 0.288 nan 8.210 nan 0.000 0.400 146 A N -0.514 122.396 122.820 0.150 0.000 1.978 146 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 146 A C 2.467 180.093 177.584 0.070 0.000 1.170 146 A CA 2.355 54.449 52.037 0.095 0.000 0.636 146 A CB -0.782 18.259 19.000 0.067 0.000 0.810 146 A HN 0.461 nan 8.150 nan 0.000 0.448 147 S N -1.922 113.833 115.700 0.092 0.000 2.406 147 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 147 S C 1.669 176.287 174.600 0.030 0.000 1.020 147 S CA 1.227 59.463 58.200 0.059 0.000 0.965 147 S CB -0.490 62.778 63.200 0.114 0.000 0.798 147 S HN 0.596 nan 8.310 nan 0.000 0.488 148 F N 2.378 122.252 119.950 -0.125 0.000 2.113 148 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 148 F C 2.101 177.783 175.800 -0.195 0.000 1.103 148 F CA 1.931 59.775 58.000 -0.260 0.000 1.248 148 F CB -0.593 37.861 39.000 -0.910 0.000 0.999 148 F HN 0.154 nan 8.300 nan 0.000 0.475 149 K N 1.026 121.442 120.400 0.025 0.000 2.000 149 K HA -0.321 3.998 4.320 -0.001 0.000 0.218 149 K C 2.386 178.887 176.600 -0.165 0.000 1.053 149 K CA 2.437 58.692 56.287 -0.054 0.000 0.946 149 K CB -0.558 31.969 32.500 0.046 0.000 0.723 149 K HN 0.299 nan 8.250 nan 0.000 0.446 150 K N 0.365 120.687 120.400 -0.130 0.000 2.020 150 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 150 K C 2.012 178.450 176.600 -0.270 0.000 1.050 150 K CA 2.224 58.418 56.287 -0.156 0.000 0.929 150 K CB -0.136 32.300 32.500 -0.105 0.000 0.714 150 K HN 0.383 nan 8.250 nan 0.000 0.443 151 Q N 0.218 119.752 119.800 -0.443 0.000 2.488 151 Q HA -0.089 4.250 4.340 -0.001 0.000 0.211 151 Q C 1.809 177.334 176.000 -0.791 0.000 0.967 151 Q CA 0.368 55.718 55.803 -0.755 0.000 0.926 151 Q CB 0.103 28.068 28.738 -1.288 0.000 0.992 151 Q HN 0.273 nan 8.270 nan 0.000 0.506 152 L N 0.256 121.174 121.223 -0.508 0.000 2.130 152 L HA -0.013 4.326 4.340 -0.001 0.000 0.200 152 L C 2.338 179.133 176.870 -0.124 0.000 1.075 152 L CA 1.457 56.140 54.840 -0.262 0.000 0.768 152 L CB -0.323 41.487 42.059 -0.414 0.000 0.933 152 L HN -0.020 nan 8.230 nan 0.000 0.451 153 R N -0.129 120.293 120.500 -0.131 0.000 2.094 153 R HA -0.232 4.108 4.340 -0.001 0.000 0.239 153 R C 2.311 178.569 176.300 -0.069 0.000 1.137 153 R CA 2.086 58.150 56.100 -0.059 0.000 0.943 153 R CB -0.212 30.054 30.300 -0.057 0.000 0.850 153 R HN 0.290 nan 8.270 nan 0.000 0.433 154 K N 0.162 120.490 120.400 -0.121 0.000 2.059 154 K HA -0.176 4.143 4.320 -0.001 0.000 0.212 154 K C 2.066 178.621 176.600 -0.076 0.000 1.050 154 K CA 2.171 58.392 56.287 -0.110 0.000 0.927 154 K CB -0.247 32.162 32.500 -0.151 0.000 0.714 154 K HN 0.366 nan 8.250 nan 0.000 0.447 155 S N 0.612 116.269 115.700 -0.071 0.000 2.500 155 S HA -0.075 4.395 4.470 -0.001 0.000 0.239 155 S C 1.308 175.918 174.600 0.016 0.000 0.989 155 S CA 0.757 58.957 58.200 -0.000 0.000 0.951 155 S CB -0.226 63.023 63.200 0.082 0.000 0.759 155 S HN 0.231 nan 8.310 nan 0.000 0.523 156 L N 0.625 121.853 121.223 0.008 0.000 3.017 156 L HA 0.419 4.758 4.340 -0.001 0.000 0.255 156 L C 0.094 176.963 176.870 -0.001 0.000 1.247 156 L CA -0.620 54.229 54.840 0.014 0.000 1.038 156 L CB -0.532 41.552 42.059 0.041 0.000 1.380 156 L HN 0.150 nan 8.230 nan 0.000 0.548 157 K N 0.000 120.395 120.400 -0.008 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 157 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543