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 2bol_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIFPTRDSRD LSSRRRSLID WEFPQMALVP LDQVFDWAER SRQSLHDDIV DATA SEQUENCE NMHRNLFSLE PFTAMDNAFE SVMKEMSAIQ PREFHPELEY TQPGELDFLK DATA SEQUENCE DAYEVGKDGR LHFKVYFNVK NFKAEEITIK ADKNKLVVRA QKSXXXXXXX DATA SEQUENCE XSESVGRSIP LPPSVDRNHI QATITTDDVL VIEAPVNEPN YKAIKLSPEK DATA SEQUENCE GLAIQPSEVQ ERQLAVKNKE GLEIVTAEDG SKKIHLELKV DPHFAPKDVK DATA SEQUENCE VWAKGNKVYV HGVTXXXXXX XXXXXXXXRE FYKAFVTPEV VDASKTQAEI DATA SEQUENCE VDGLMVVEAP LFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 3 I N -2.053 118.462 120.570 -0.091 0.000 3.279 3 I HA 0.919 5.088 4.170 -0.002 0.000 0.315 3 I C -1.952 174.064 176.117 -0.168 0.000 1.187 3 I CA -1.506 59.803 61.300 0.016 0.000 0.953 3 I CB 1.742 39.769 38.000 0.045 0.000 1.279 3 I HN 0.580 nan 8.210 nan 0.000 0.465 4 F N 1.822 121.769 119.950 -0.004 0.000 2.520 4 F HA 0.700 5.226 4.527 -0.002 0.000 0.322 4 F C -1.869 173.927 175.800 -0.006 0.000 1.103 4 F CA -1.604 56.393 58.000 -0.004 0.000 0.926 4 F CB 0.935 39.933 39.000 -0.003 0.000 1.154 4 F HN 0.415 nan 8.300 nan 0.000 0.453 5 P HA 0.341 nan 4.420 nan 0.000 0.275 5 P C -0.729 176.625 177.300 0.091 0.000 1.270 5 P CA -0.317 62.830 63.100 0.078 0.000 0.791 5 P CB 0.853 32.577 31.700 0.040 0.000 1.089 6 T N -3.116 111.469 114.554 0.052 0.000 2.906 6 T HA 0.561 4.910 4.350 -0.002 0.000 0.295 6 T C -0.094 174.621 174.700 0.025 0.000 1.061 6 T CA -1.042 61.082 62.100 0.039 0.000 1.000 6 T CB 1.754 70.638 68.868 0.027 0.000 1.103 6 T HN 0.328 nan 8.240 nan 0.000 0.486 7 R N 1.101 121.613 120.500 0.020 0.000 2.531 7 R HA 0.422 4.761 4.340 -0.002 0.000 0.273 7 R C 0.278 176.583 176.300 0.009 0.000 1.070 7 R CA -0.553 55.556 56.100 0.014 0.000 1.112 7 R CB 0.788 31.096 30.300 0.013 0.000 1.049 7 R HN 0.757 nan 8.270 nan 0.000 0.508 8 D N -0.632 119.771 120.400 0.006 0.000 2.306 8 D HA 0.101 4.740 4.640 -0.002 0.000 0.282 8 D C 0.653 176.956 176.300 0.004 0.000 1.195 8 D CA 1.280 55.281 54.000 0.002 0.000 0.955 8 D CB 0.430 41.229 40.800 -0.001 0.000 0.921 8 D HN 0.481 nan 8.370 nan 0.000 0.269 9 S N -2.583 113.120 115.700 0.005 0.000 1.936 9 S HA 0.034 4.503 4.470 -0.002 0.000 0.184 9 S C 0.104 174.708 174.600 0.007 0.000 0.757 9 S CA -0.502 57.702 58.200 0.006 0.000 1.740 9 S CB 0.145 63.350 63.200 0.008 0.000 1.156 9 S HN 0.499 nan 8.310 nan 0.000 0.474 10 R N 1.889 122.393 120.500 0.006 0.000 2.892 10 R HA 0.702 5.041 4.340 -0.002 0.000 0.265 10 R C -1.102 175.201 176.300 0.005 0.000 1.025 10 R CA -0.456 55.649 56.100 0.007 0.000 0.982 10 R CB 0.755 31.061 30.300 0.009 0.000 1.185 10 R HN 0.229 nan 8.270 nan 0.000 0.484 11 D N 1.001 121.405 120.400 0.006 0.000 2.356 11 D HA -0.050 4.589 4.640 -0.002 0.000 0.258 11 D C 1.044 177.346 176.300 0.004 0.000 1.279 11 D CA -0.602 53.401 54.000 0.005 0.000 1.016 11 D CB 0.715 41.519 40.800 0.007 0.000 1.107 11 D HN 0.342 nan 8.370 nan 0.000 0.544 12 L N 0.573 121.798 121.223 0.004 0.000 1.948 12 L HA -0.206 4.132 4.340 -0.002 0.000 0.212 12 L C 2.727 179.601 176.870 0.006 0.000 1.074 12 L CA 2.355 57.197 54.840 0.003 0.000 0.753 12 L CB -1.309 40.752 42.059 0.003 0.000 0.888 12 L HN 0.643 nan 8.230 nan 0.000 0.432 13 S N -1.083 114.622 115.700 0.009 0.000 2.412 13 S HA -0.338 4.131 4.470 -0.002 0.000 0.246 13 S C 2.126 176.736 174.600 0.016 0.000 1.073 13 S CA 2.365 60.573 58.200 0.013 0.000 1.186 13 S CB -0.736 62.471 63.200 0.013 0.000 1.084 13 S HN 0.658 nan 8.310 nan 0.000 0.434 14 S N 0.546 116.255 115.700 0.015 0.000 2.399 14 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 14 S C 1.912 176.523 174.600 0.018 0.000 1.022 14 S CA 1.145 59.356 58.200 0.019 0.000 0.983 14 S CB -0.389 62.821 63.200 0.017 0.000 0.803 14 S HN 0.548 nan 8.310 nan 0.000 0.480 15 R N 1.133 121.638 120.500 0.009 0.000 2.115 15 R HA 0.073 4.412 4.340 -0.002 0.000 0.226 15 R C 2.463 178.762 176.300 -0.001 0.000 1.100 15 R CA 0.864 56.963 56.100 -0.002 0.000 0.980 15 R CB -0.070 30.223 30.300 -0.011 0.000 0.875 15 R HN 0.265 nan 8.270 nan 0.000 0.445 16 R N -0.065 120.442 120.500 0.011 0.000 2.119 16 R HA -0.012 4.326 4.340 -0.002 0.000 0.222 16 R C 2.145 178.470 176.300 0.042 0.000 1.088 16 R CA 0.628 56.741 56.100 0.021 0.000 0.984 16 R CB -0.020 30.293 30.300 0.021 0.000 0.884 16 R HN 0.040 nan 8.270 nan 0.000 0.447 17 R N 0.116 120.640 120.500 0.041 0.000 2.090 17 R HA -0.064 4.275 4.340 -0.002 0.000 0.228 17 R C 2.229 178.572 176.300 0.072 0.000 1.110 17 R CA 1.505 57.638 56.100 0.055 0.000 0.973 17 R CB -0.472 29.854 30.300 0.044 0.000 0.869 17 R HN 0.199 nan 8.270 nan 0.000 0.440 18 S N 0.784 116.522 115.700 0.063 0.000 2.383 18 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 18 S C 1.964 176.632 174.600 0.113 0.000 1.030 18 S CA 1.199 59.455 58.200 0.094 0.000 1.002 18 S CB -0.145 63.090 63.200 0.058 0.000 0.829 18 S HN 0.283 nan 8.310 nan 0.000 0.467 19 L N 1.410 122.661 121.223 0.048 0.000 2.044 19 L HA 0.186 4.525 4.340 -0.002 0.000 0.205 19 L C 2.173 179.165 176.870 0.203 0.000 1.075 19 L CA 1.596 56.462 54.840 0.045 0.000 0.747 19 L CB -0.578 41.505 42.059 0.040 0.000 0.903 19 L HN 0.389 nan 8.230 nan 0.000 0.435 20 I N 0.009 120.690 120.570 0.184 0.000 2.194 20 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 20 I C 1.205 177.457 176.117 0.225 0.000 1.093 20 I CA 1.646 63.075 61.300 0.214 0.000 1.355 20 I CB -0.525 37.553 38.000 0.131 0.000 1.046 20 I HN 0.353 nan 8.210 nan 0.000 0.413 21 D N -0.536 119.961 120.400 0.161 0.000 2.328 21 D HA -0.045 4.594 4.640 -0.002 0.000 0.221 21 D C 0.528 176.876 176.300 0.081 0.000 1.072 21 D CA -0.029 54.041 54.000 0.116 0.000 0.850 21 D CB -0.035 40.810 40.800 0.074 0.000 0.922 21 D HN 0.329 nan 8.370 nan 0.000 0.516 22 W N 1.912 123.092 121.300 -0.199 0.000 2.123 22 W HA -0.013 4.646 4.660 -0.002 0.000 0.351 22 W C 0.197 176.435 176.519 -0.469 0.000 1.292 22 W CA 0.287 57.376 57.345 -0.425 0.000 1.263 22 W CB 0.774 29.791 29.460 -0.738 0.000 1.165 22 W HN -0.206 nan 8.180 nan 0.000 0.590 23 E N 4.788 124.311 120.200 -1.127 0.000 1.998 23 E HA 0.117 4.466 4.350 -0.002 0.000 0.257 23 E C -0.760 175.567 176.600 -0.454 0.000 1.038 23 E CA -0.444 55.562 56.400 -0.656 0.000 0.869 23 E CB -0.463 28.858 29.700 -0.631 0.000 1.135 23 E HN 0.133 nan 8.360 nan 0.000 0.430 24 F N 2.508 122.530 119.950 0.120 0.000 2.518 24 F HA 0.091 4.616 4.527 -0.002 0.000 0.359 24 F C -0.865 174.984 175.800 0.081 0.000 1.118 24 F CA -1.674 56.463 58.000 0.228 0.000 1.287 24 F CB 0.034 39.143 39.000 0.182 0.000 1.132 24 F HN 0.285 nan 8.300 nan 0.000 0.587 25 P HA -0.241 nan 4.420 nan 0.000 0.215 25 P C 1.433 178.762 177.300 0.049 0.000 1.157 25 P CA 1.577 64.746 63.100 0.114 0.000 0.874 25 P CB -0.099 31.670 31.700 0.115 0.000 0.790 26 Q N -0.590 119.255 119.800 0.074 0.000 2.515 26 Q HA -0.126 4.213 4.340 -0.002 0.000 0.215 26 Q C 1.580 177.549 176.000 -0.051 0.000 0.983 26 Q CA 1.338 57.136 55.803 -0.010 0.000 0.905 26 Q CB -1.149 27.591 28.738 0.003 0.000 0.961 26 Q HN 0.377 nan 8.270 nan 0.000 0.503 27 M N -0.027 119.583 119.600 0.016 0.000 2.619 27 M HA 0.141 4.620 4.480 -0.002 0.000 0.251 27 M C 1.030 177.282 176.300 -0.079 0.000 1.106 27 M CA 0.898 56.209 55.300 0.018 0.000 1.086 27 M CB 0.324 32.985 32.600 0.102 0.000 1.465 27 M HN 0.263 nan 8.290 nan 0.000 0.506 28 A N 0.715 123.403 122.820 -0.221 0.000 2.676 28 A HA 0.611 4.930 4.320 -0.002 0.000 0.297 28 A C -0.092 176.983 177.584 -0.849 0.000 1.132 28 A CA -0.346 51.469 52.037 -0.370 0.000 0.972 28 A CB 0.303 19.240 19.000 -0.105 0.000 1.197 28 A HN 0.333 nan 8.150 nan 0.000 0.524 29 L N -0.886 119.688 121.223 -1.081 0.000 2.415 29 L HA 0.459 4.798 4.340 -0.002 0.000 0.256 29 L C -0.436 176.036 176.870 -0.664 0.000 1.010 29 L CA -1.290 53.074 54.840 -0.794 0.000 0.826 29 L CB 2.141 44.032 42.059 -0.280 0.000 1.405 29 L HN -0.098 nan 8.230 nan 0.000 0.410 30 V N 1.938 121.768 119.914 -0.139 0.000 2.673 30 V HA 0.064 4.183 4.120 -0.002 0.000 0.303 30 V C -1.958 174.175 176.094 0.064 0.000 1.046 30 V CA -0.871 61.524 62.300 0.158 0.000 1.126 30 V CB 0.345 32.262 31.823 0.156 0.000 0.934 30 V HN 0.584 nan 8.190 nan 0.000 0.487 31 P HA -0.019 nan 4.420 nan 0.000 0.264 31 P C 0.669 178.018 177.300 0.082 0.000 1.183 31 P CA -0.170 62.974 63.100 0.072 0.000 0.763 31 P CB 0.470 32.223 31.700 0.087 0.000 0.807 32 L N 4.495 125.757 121.223 0.064 0.000 2.021 32 L HA -0.260 4.078 4.340 -0.002 0.000 0.215 32 L C 1.869 178.823 176.870 0.140 0.000 1.074 32 L CA 2.284 57.175 54.840 0.086 0.000 0.760 32 L CB -1.196 40.885 42.059 0.037 0.000 0.889 32 L HN 0.510 nan 8.230 nan 0.000 0.433 33 D N -1.878 118.588 120.400 0.110 0.000 2.104 33 D HA -0.267 4.372 4.640 -0.002 0.000 0.194 33 D C 1.727 178.155 176.300 0.212 0.000 0.994 33 D CA 1.452 55.540 54.000 0.147 0.000 0.830 33 D CB -0.498 40.357 40.800 0.091 0.000 0.959 33 D HN 0.469 nan 8.370 nan 0.000 0.452 34 Q N 0.550 120.452 119.800 0.169 0.000 2.050 34 Q HA -0.053 4.285 4.340 -0.002 0.000 0.202 34 Q C 2.829 178.970 176.000 0.236 0.000 0.980 34 Q CA 0.741 56.650 55.803 0.177 0.000 0.840 34 Q CB -0.634 28.183 28.738 0.131 0.000 0.898 34 Q HN 0.339 nan 8.270 nan 0.000 0.424 35 V N 0.784 120.832 119.914 0.223 0.000 2.407 35 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 35 V C 2.056 178.355 176.094 0.341 0.000 1.055 35 V CA 1.637 64.096 62.300 0.266 0.000 1.049 35 V CB -0.751 31.188 31.823 0.194 0.000 0.662 35 V HN 0.164 nan 8.190 nan 0.000 0.455 36 F N 1.554 121.598 119.950 0.156 0.000 2.075 36 F HA -0.167 4.359 4.527 -0.002 0.000 0.297 36 F C 2.302 178.168 175.800 0.110 0.000 1.113 36 F CA 2.026 60.096 58.000 0.118 0.000 1.218 36 F CB -0.410 38.633 39.000 0.073 0.000 0.984 36 F HN 0.190 nan 8.300 nan 0.000 0.472 37 D N -0.576 119.924 120.400 0.167 0.000 2.123 37 D HA -0.268 4.370 4.640 -0.002 0.000 0.196 37 D C 1.900 178.195 176.300 -0.008 0.000 0.992 37 D CA 1.604 55.631 54.000 0.045 0.000 0.833 37 D CB -0.962 39.917 40.800 0.132 0.000 0.954 37 D HN 0.548 nan 8.370 nan 0.000 0.455 38 W N 2.051 123.323 121.300 -0.046 0.000 2.355 38 W HA -0.158 4.501 4.660 -0.002 0.000 0.309 38 W C 2.433 178.900 176.519 -0.086 0.000 1.206 38 W CA 2.410 59.728 57.345 -0.045 0.000 1.284 38 W CB -0.358 29.102 29.460 -0.001 0.000 1.145 38 W HN -0.040 nan 8.180 nan 0.000 0.502 39 A N 0.373 123.112 122.820 -0.136 0.000 1.902 39 A HA -0.209 4.109 4.320 -0.002 0.000 0.217 39 A C 1.921 179.224 177.584 -0.469 0.000 1.181 39 A CA 1.893 53.692 52.037 -0.397 0.000 0.623 39 A CB -0.824 18.120 19.000 -0.093 0.000 0.818 39 A HN 0.340 nan 8.150 nan 0.000 0.443 40 E N 0.255 120.184 120.200 -0.451 0.000 2.023 40 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 40 E C 2.223 178.631 176.600 -0.320 0.000 1.003 40 E CA 1.810 57.966 56.400 -0.406 0.000 0.809 40 E CB -0.554 28.877 29.700 -0.448 0.000 0.755 40 E HN 0.868 nan 8.360 nan 0.000 0.449 41 R N 0.589 120.908 120.500 -0.301 0.000 2.148 41 R HA 0.069 4.407 4.340 -0.002 0.000 0.227 41 R C 2.334 178.444 176.300 -0.318 0.000 1.103 41 R CA 1.425 57.373 56.100 -0.252 0.000 0.983 41 R CB -0.426 29.764 30.300 -0.183 0.000 0.874 41 R HN -0.102 nan 8.270 nan 0.000 0.451 42 S N 1.487 116.877 115.700 -0.517 0.000 2.382 42 S HA -0.130 4.339 4.470 -0.002 0.000 0.228 42 S C 1.878 176.259 174.600 -0.365 0.000 1.027 42 S CA 1.630 59.491 58.200 -0.566 0.000 0.991 42 S CB -0.169 62.376 63.200 -1.092 0.000 0.823 42 S HN 0.597 nan 8.310 nan 0.000 0.469 43 R N 1.283 121.588 120.500 -0.324 0.000 2.153 43 R HA 0.086 4.424 4.340 -0.002 0.000 0.218 43 R C 1.925 178.136 176.300 -0.149 0.000 1.072 43 R CA 0.986 56.962 56.100 -0.207 0.000 0.990 43 R CB -0.430 29.762 30.300 -0.180 0.000 0.889 43 R HN 0.370 nan 8.270 nan 0.000 0.452 44 Q N 1.161 120.867 119.800 -0.157 0.000 2.224 44 Q HA -0.043 4.296 4.340 -0.002 0.000 0.203 44 Q C 1.104 177.051 176.000 -0.089 0.000 0.970 44 Q CA 1.712 57.448 55.803 -0.111 0.000 0.865 44 Q CB 0.273 28.944 28.738 -0.111 0.000 0.922 44 Q HN 0.554 nan 8.270 nan 0.000 0.445 45 S N -0.655 114.980 115.700 -0.108 0.000 2.602 45 S HA 0.098 4.567 4.470 -0.002 0.000 0.240 45 S C 1.296 175.856 174.600 -0.067 0.000 0.992 45 S CA -0.375 57.778 58.200 -0.077 0.000 0.971 45 S CB 0.253 63.398 63.200 -0.090 0.000 0.855 45 S HN 0.158 nan 8.310 nan 0.000 0.481 46 L N 2.648 123.828 121.223 -0.072 0.000 1.997 46 L HA -0.196 4.143 4.340 -0.002 0.000 0.216 46 L C 2.326 179.191 176.870 -0.008 0.000 1.074 46 L CA 2.466 57.272 54.840 -0.055 0.000 0.763 46 L CB -1.235 40.795 42.059 -0.047 0.000 0.890 46 L HN 0.542 nan 8.230 nan 0.000 0.434 47 H N -0.851 118.185 119.070 -0.058 0.000 2.319 47 H HA -0.160 4.395 4.556 -0.002 0.000 0.299 47 H C 1.866 177.171 175.328 -0.037 0.000 1.092 47 H CA 2.285 58.309 56.048 -0.040 0.000 1.302 47 H CB -0.180 29.560 29.762 -0.037 0.000 1.373 47 H HN 0.459 nan 8.280 nan 0.000 0.497 48 D N -0.127 120.262 120.400 -0.018 0.000 2.144 48 D HA -0.116 4.522 4.640 -0.002 0.000 0.200 48 D C 1.677 177.913 176.300 -0.106 0.000 0.978 48 D CA 1.187 55.143 54.000 -0.073 0.000 0.833 48 D CB -0.249 40.539 40.800 -0.020 0.000 0.961 48 D HN 0.488 nan 8.370 nan 0.000 0.470 49 D N 0.196 120.538 120.400 -0.097 0.000 2.144 49 D HA -0.099 4.539 4.640 -0.002 0.000 0.200 49 D C 2.140 178.358 176.300 -0.138 0.000 0.978 49 D CA 0.323 54.258 54.000 -0.109 0.000 0.833 49 D CB 0.031 40.770 40.800 -0.101 0.000 0.961 49 D HN 0.177 nan 8.370 nan 0.000 0.470 50 I N 0.933 121.421 120.570 -0.137 0.000 2.179 50 I HA -0.181 3.987 4.170 -0.002 0.000 0.242 50 I C 2.558 178.636 176.117 -0.065 0.000 1.088 50 I CA 0.649 61.877 61.300 -0.120 0.000 1.357 50 I CB -0.953 36.999 38.000 -0.081 0.000 1.051 50 I HN -0.095 nan 8.210 nan 0.000 0.409 51 V N 1.496 121.328 119.914 -0.137 0.000 2.332 51 V HA -0.270 3.848 4.120 -0.002 0.000 0.248 51 V C 2.240 178.296 176.094 -0.062 0.000 1.055 51 V CA 1.721 63.957 62.300 -0.106 0.000 1.038 51 V CB -0.742 30.967 31.823 -0.191 0.000 0.651 51 V HN 0.444 nan 8.190 nan 0.000 0.450 52 N N -0.706 117.936 118.700 -0.095 0.000 2.270 52 N HA -0.062 4.677 4.740 -0.002 0.000 0.181 52 N C 1.808 177.238 175.510 -0.134 0.000 1.016 52 N CA 1.272 54.264 53.050 -0.096 0.000 0.870 52 N CB -0.200 38.231 38.487 -0.093 0.000 0.979 52 N HN 0.426 nan 8.380 nan 0.000 0.431 53 M N 0.166 119.648 119.600 -0.197 0.000 2.067 53 M HA -0.160 4.318 4.480 -0.002 0.000 0.260 53 M C 1.928 178.049 176.300 -0.298 0.000 1.069 53 M CA 1.407 56.510 55.300 -0.328 0.000 1.117 53 M CB -0.204 32.101 32.600 -0.491 0.000 1.334 53 M HN 0.207 nan 8.290 nan 0.000 0.407 54 H N -1.010 117.959 119.070 -0.170 0.000 2.387 54 H HA -0.160 4.394 4.556 -0.002 0.000 0.299 54 H C 2.050 177.316 175.328 -0.103 0.000 1.099 54 H CA 1.582 57.558 56.048 -0.119 0.000 1.315 54 H CB -0.350 29.354 29.762 -0.096 0.000 1.380 54 H HN 0.372 nan 8.280 nan 0.000 0.513 55 R N 0.741 121.245 120.500 0.006 0.000 2.237 55 R HA -0.045 4.294 4.340 -0.002 0.000 0.219 55 R C 0.546 176.805 176.300 -0.069 0.000 1.080 55 R CA 0.800 56.885 56.100 -0.027 0.000 0.995 55 R CB 0.279 30.557 30.300 -0.036 0.000 0.875 55 R HN 0.209 nan 8.270 nan 0.000 0.462 56 N N 0.171 118.797 118.700 -0.124 0.000 2.235 56 N HA 0.095 4.834 4.740 -0.002 0.000 0.231 56 N C -0.647 174.696 175.510 -0.277 0.000 1.177 56 N CA -0.115 52.823 53.050 -0.187 0.000 0.874 56 N CB 0.726 39.091 38.487 -0.203 0.000 1.097 56 N HN 0.111 nan 8.380 nan 0.000 0.518 57 L N 1.078 122.183 121.223 -0.196 0.000 2.485 57 L HA 0.102 4.441 4.340 -0.002 0.000 0.275 57 L C 0.376 177.136 176.870 -0.182 0.000 1.207 57 L CA -0.029 54.700 54.840 -0.185 0.000 0.855 57 L CB 0.042 42.075 42.059 -0.043 0.000 1.114 57 L HN -0.062 nan 8.230 nan 0.000 0.485 58 F N 1.331 121.138 119.950 -0.238 0.000 2.529 58 F HA 0.054 4.580 4.527 -0.002 0.000 0.365 58 F C 1.024 176.808 175.800 -0.026 0.000 1.102 58 F CA -0.066 57.802 58.000 -0.219 0.000 1.271 58 F CB 0.742 39.456 39.000 -0.477 0.000 1.120 58 F HN 0.510 nan 8.300 nan 0.000 0.579 59 S N 4.172 120.014 115.700 0.236 0.000 2.687 59 S HA 0.768 5.237 4.470 -0.002 0.000 0.283 59 S C -0.748 173.961 174.600 0.182 0.000 1.170 59 S CA -1.063 57.247 58.200 0.183 0.000 1.008 59 S CB 1.302 64.580 63.200 0.129 0.000 1.026 59 S HN 0.482 nan 8.310 nan 0.000 0.541 60 L N 1.407 122.717 121.223 0.144 0.000 2.282 60 L HA 0.636 4.975 4.340 -0.002 0.000 0.288 60 L C -0.072 176.852 176.870 0.090 0.000 1.033 60 L CA -0.548 54.346 54.840 0.091 0.000 0.807 60 L CB 1.324 43.393 42.059 0.016 0.000 1.209 60 L HN 0.695 nan 8.230 nan 0.000 0.423 61 E N 3.488 123.726 120.200 0.065 0.000 2.320 61 E HA 0.438 4.787 4.350 -0.002 0.000 0.264 61 E C -2.513 174.127 176.600 0.066 0.000 0.923 61 E CA -2.095 54.343 56.400 0.063 0.000 0.796 61 E CB 1.507 31.232 29.700 0.041 0.000 1.262 61 E HN 0.201 nan 8.360 nan 0.000 0.428 62 P HA -0.110 nan 4.420 nan 0.000 0.251 62 P C -0.026 177.321 177.300 0.078 0.000 1.154 62 P CA 0.516 63.669 63.100 0.090 0.000 0.805 62 P CB -0.031 31.709 31.700 0.067 0.000 0.759 63 F N 4.259 124.211 119.950 0.003 0.000 2.032 63 F HA -0.353 4.173 4.527 -0.002 0.000 0.297 63 F C 2.180 177.982 175.800 0.003 0.000 1.125 63 F CA 2.645 60.638 58.000 -0.011 0.000 1.202 63 F CB -1.089 37.895 39.000 -0.027 0.000 0.958 63 F HN 0.221 nan 8.300 nan 0.000 0.491 64 T N 0.525 115.163 114.554 0.140 0.000 2.665 64 T HA -0.261 4.087 4.350 -0.002 0.000 0.268 64 T C 2.118 176.789 174.700 -0.049 0.000 1.035 64 T CA 1.713 63.847 62.100 0.057 0.000 1.151 64 T CB -1.054 67.885 68.868 0.119 0.000 0.862 64 T HN 0.427 nan 8.240 nan 0.000 0.438 65 A N 2.117 124.924 122.820 -0.022 0.000 1.877 65 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 65 A C 2.321 179.869 177.584 -0.059 0.000 1.186 65 A CA 1.821 53.845 52.037 -0.022 0.000 0.620 65 A CB -0.745 18.258 19.000 0.004 0.000 0.822 65 A HN 0.411 nan 8.150 nan 0.000 0.443 66 M N 0.076 119.611 119.600 -0.109 0.000 2.080 66 M HA -0.198 4.281 4.480 -0.002 0.000 0.260 66 M C 1.549 177.745 176.300 -0.174 0.000 1.068 66 M CA 2.732 57.952 55.300 -0.134 0.000 1.109 66 M CB -1.076 31.419 32.600 -0.175 0.000 1.342 66 M HN 0.441 nan 8.290 nan 0.000 0.405 67 D N 0.299 120.485 120.400 -0.356 0.000 2.144 67 D HA -0.141 4.497 4.640 -0.002 0.000 0.200 67 D C 1.555 177.843 176.300 -0.019 0.000 0.978 67 D CA 1.286 55.125 54.000 -0.269 0.000 0.833 67 D CB -0.017 40.493 40.800 -0.483 0.000 0.961 67 D HN 0.435 nan 8.370 nan 0.000 0.470 68 N N 0.188 118.867 118.700 -0.035 0.000 2.142 68 N HA -0.099 4.640 4.740 -0.002 0.000 0.186 68 N C 1.776 177.296 175.510 0.017 0.000 1.023 68 N CA 1.197 54.250 53.050 0.005 0.000 0.852 68 N CB -0.519 37.968 38.487 -0.001 0.000 0.998 68 N HN 0.220 nan 8.380 nan 0.000 0.424 69 A N 0.954 123.787 122.820 0.022 0.000 1.940 69 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 69 A C 2.070 179.692 177.584 0.063 0.000 1.176 69 A CA 1.067 53.125 52.037 0.035 0.000 0.631 69 A CB -0.928 18.096 19.000 0.041 0.000 0.814 69 A HN 0.306 nan 8.150 nan 0.000 0.446 70 F N 0.767 120.688 119.950 -0.049 0.000 2.146 70 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 70 F C 2.151 177.941 175.800 -0.016 0.000 1.096 70 F CA 1.931 59.913 58.000 -0.030 0.000 1.275 70 F CB -0.077 38.889 39.000 -0.057 0.000 1.008 70 F HN 0.185 nan 8.300 nan 0.000 0.480 71 E N 0.332 120.471 120.200 -0.102 0.000 2.106 71 E HA -0.163 4.185 4.350 -0.002 0.000 0.192 71 E C 2.515 179.006 176.600 -0.181 0.000 0.984 71 E CA 1.386 57.678 56.400 -0.181 0.000 0.806 71 E CB -0.745 28.941 29.700 -0.024 0.000 0.750 71 E HN 0.555 nan 8.360 nan 0.000 0.458 72 S N 0.184 115.816 115.700 -0.112 0.000 2.383 72 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 72 S C 2.279 176.810 174.600 -0.115 0.000 1.026 72 S CA 1.056 59.205 58.200 -0.086 0.000 0.981 72 S CB -0.595 62.579 63.200 -0.043 0.000 0.818 72 S HN 0.035 nan 8.310 nan 0.000 0.472 73 V N 2.329 122.155 119.914 -0.147 0.000 2.255 73 V HA -0.184 3.934 4.120 -0.002 0.000 0.247 73 V C 2.827 178.799 176.094 -0.204 0.000 1.051 73 V CA 2.151 64.363 62.300 -0.146 0.000 1.018 73 V CB -0.709 31.037 31.823 -0.128 0.000 0.641 73 V HN 0.464 nan 8.190 nan 0.000 0.445 74 M N -0.560 118.828 119.600 -0.353 0.000 2.108 74 M HA -0.196 4.283 4.480 -0.002 0.000 0.261 74 M C 2.194 178.382 176.300 -0.187 0.000 1.066 74 M CA 1.881 56.992 55.300 -0.316 0.000 1.107 74 M CB -1.205 31.134 32.600 -0.434 0.000 1.356 74 M HN 0.252 nan 8.290 nan 0.000 0.406 75 K N 0.672 120.976 120.400 -0.160 0.000 2.026 75 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 75 K C 1.802 178.354 176.600 -0.079 0.000 1.048 75 K CA 1.488 57.715 56.287 -0.100 0.000 0.929 75 K CB -0.145 32.307 32.500 -0.080 0.000 0.713 75 K HN 0.407 nan 8.250 nan 0.000 0.439 76 E N -0.100 120.052 120.200 -0.079 0.000 2.051 76 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 76 E C 2.034 178.599 176.600 -0.058 0.000 0.991 76 E CA 1.467 57.833 56.400 -0.056 0.000 0.799 76 E CB -0.235 29.437 29.700 -0.045 0.000 0.748 76 E HN 0.352 nan 8.360 nan 0.000 0.449 77 M N 1.410 120.964 119.600 -0.077 0.000 2.108 77 M HA -0.203 4.276 4.480 -0.002 0.000 0.257 77 M C 2.221 178.475 176.300 -0.077 0.000 1.071 77 M CA 2.103 57.354 55.300 -0.081 0.000 1.093 77 M CB -0.237 32.297 32.600 -0.110 0.000 1.345 77 M HN 0.066 nan 8.290 nan 0.000 0.403 78 S N -0.271 115.382 115.700 -0.079 0.000 2.584 78 S HA 0.057 4.525 4.470 -0.002 0.000 0.240 78 S C 1.372 175.944 174.600 -0.047 0.000 0.975 78 S CA 0.656 58.816 58.200 -0.066 0.000 0.949 78 S CB -0.544 62.618 63.200 -0.064 0.000 0.761 78 S HN 0.573 nan 8.310 nan 0.000 0.536 79 A N 0.512 123.307 122.820 -0.041 0.000 2.390 79 A HA 0.502 4.821 4.320 -0.002 0.000 0.232 79 A C 0.641 178.213 177.584 -0.021 0.000 1.233 79 A CA -0.513 51.507 52.037 -0.028 0.000 0.907 79 A CB -0.141 18.844 19.000 -0.025 0.000 0.967 79 A HN 0.566 nan 8.150 nan 0.000 0.512 80 I N 0.720 121.275 120.570 -0.025 0.000 2.634 80 I HA 0.085 4.254 4.170 -0.002 0.000 0.284 80 I C 0.395 176.508 176.117 -0.006 0.000 1.124 80 I CA -0.170 61.123 61.300 -0.012 0.000 1.417 80 I CB 0.873 38.858 38.000 -0.025 0.000 1.396 80 I HN 0.176 nan 8.210 nan 0.000 0.571 81 Q N 8.600 128.405 119.800 0.010 0.000 2.331 81 Q HA 0.313 4.652 4.340 -0.002 0.000 0.257 81 Q C -2.332 173.685 176.000 0.028 0.000 0.957 81 Q CA -2.030 53.781 55.803 0.013 0.000 0.923 81 Q CB 0.950 29.697 28.738 0.016 0.000 1.212 81 Q HN 0.209 nan 8.270 nan 0.000 0.443 82 P HA -0.037 nan 4.420 nan 0.000 0.261 82 P C -1.108 176.238 177.300 0.076 0.000 1.183 82 P CA 0.485 63.609 63.100 0.041 0.000 0.761 82 P CB 0.295 32.004 31.700 0.013 0.000 0.785 83 R N 0.810 121.390 120.500 0.133 0.000 2.728 83 R HA 0.504 4.843 4.340 -0.002 0.000 0.274 83 R C -0.923 175.519 176.300 0.237 0.000 1.030 83 R CA -1.141 55.057 56.100 0.163 0.000 0.876 83 R CB 1.242 31.615 30.300 0.122 0.000 1.259 83 R HN 0.363 nan 8.270 nan 0.000 0.468 84 E N 1.067 121.345 120.200 0.130 0.000 2.248 84 E HA 0.546 4.895 4.350 -0.002 0.000 0.272 84 E C -1.298 175.206 176.600 -0.159 0.000 1.008 84 E CA -0.816 55.444 56.400 -0.233 0.000 0.856 84 E CB 1.019 30.518 29.700 -0.335 0.000 1.120 84 E HN 0.434 nan 8.360 nan 0.000 0.397 85 F N -0.361 119.317 119.950 -0.454 0.000 2.668 85 F HA 0.356 4.881 4.527 -0.002 0.000 0.309 85 F C -1.145 174.404 175.800 -0.419 0.000 1.117 85 F CA -1.183 56.620 58.000 -0.328 0.000 0.951 85 F CB 0.866 39.812 39.000 -0.091 0.000 1.323 85 F HN 0.353 nan 8.300 nan 0.000 0.451 86 H N 3.582 122.689 119.070 0.061 0.000 3.086 86 H HA 0.144 4.699 4.556 -0.002 0.000 0.265 86 H C -1.695 173.658 175.328 0.042 0.000 1.092 86 H CA -1.049 54.970 56.048 -0.048 0.000 1.487 86 H CB 1.045 30.810 29.762 0.005 0.000 1.514 86 H HN 0.453 nan 8.280 nan 0.000 0.497 87 P HA -0.175 nan 4.420 nan 0.000 0.218 87 P C 0.582 177.957 177.300 0.125 0.000 1.146 87 P CA 1.312 64.327 63.100 -0.142 0.000 0.813 87 P CB 0.434 31.563 31.700 -0.953 0.000 0.778 88 E N -1.187 119.071 120.200 0.097 0.000 2.474 88 E HA 0.132 4.480 4.350 -0.002 0.000 0.194 88 E C 1.818 178.499 176.600 0.135 0.000 1.041 88 E CA 0.156 56.654 56.400 0.163 0.000 0.874 88 E CB 0.053 29.855 29.700 0.169 0.000 0.914 88 E HN 0.331 nan 8.360 nan 0.000 0.498 89 L N -0.010 121.302 121.223 0.149 0.000 2.653 89 L HA 0.233 4.571 4.340 -0.002 0.000 0.230 89 L C 0.609 177.508 176.870 0.049 0.000 1.055 89 L CA 0.159 55.049 54.840 0.084 0.000 0.880 89 L CB 0.463 42.549 42.059 0.045 0.000 1.195 89 L HN -0.068 nan 8.230 nan 0.000 0.492 90 E N -0.568 119.687 120.200 0.091 0.000 2.212 90 E HA 0.297 4.645 4.350 -0.002 0.000 0.270 90 E C -0.970 175.545 176.600 -0.143 0.000 0.956 90 E CA -1.029 55.270 56.400 -0.168 0.000 0.825 90 E CB 1.241 30.747 29.700 -0.324 0.000 1.167 90 E HN 0.030 nan 8.360 nan 0.000 0.400 91 Y N -0.124 120.049 120.300 -0.211 0.000 3.825 91 Y HA -0.262 4.286 4.550 -0.002 0.000 0.221 91 Y C 1.459 177.372 175.900 0.020 0.000 1.195 91 Y CA 1.072 59.071 58.100 -0.168 0.000 1.699 91 Y CB -2.717 35.508 38.460 -0.392 0.000 1.531 91 Y HN 0.658 nan 8.280 nan 0.000 0.640 92 T N -3.970 110.658 114.554 0.123 0.000 3.055 92 T HA -0.028 4.321 4.350 -0.002 0.000 0.265 92 T C 0.758 175.522 174.700 0.107 0.000 1.111 92 T CA 0.378 62.559 62.100 0.136 0.000 1.118 92 T CB 0.170 69.094 68.868 0.093 0.000 0.909 92 T HN 0.219 nan 8.240 nan 0.000 0.501 93 Q N 2.969 122.821 119.800 0.086 0.000 2.304 93 Q HA 0.290 4.629 4.340 -0.002 0.000 0.260 93 Q C -2.323 173.738 176.000 0.101 0.000 0.965 93 Q CA -2.269 53.579 55.803 0.074 0.000 0.898 93 Q CB 0.642 29.410 28.738 0.049 0.000 1.196 93 Q HN 0.333 nan 8.270 nan 0.000 0.402 94 P HA 0.014 nan 4.420 nan 0.000 0.262 94 P C -0.139 177.225 177.300 0.106 0.000 1.182 94 P CA 0.134 63.293 63.100 0.099 0.000 0.761 94 P CB 0.542 32.291 31.700 0.082 0.000 0.795 95 G N 2.382 111.252 108.800 0.117 0.000 2.461 95 G HA2 0.215 4.173 3.960 -0.002 0.000 0.329 95 G HA3 0.215 4.173 3.960 -0.002 0.000 0.329 95 G C 0.639 175.622 174.900 0.139 0.000 1.170 95 G CA -0.467 44.700 45.100 0.111 0.000 0.935 95 G HN 0.321 nan 8.290 nan 0.000 0.492 96 E N -0.226 120.061 120.200 0.144 0.000 2.118 96 E HA -0.104 4.245 4.350 -0.002 0.000 0.195 96 E C 2.063 178.846 176.600 0.304 0.000 0.992 96 E CA 1.015 57.546 56.400 0.218 0.000 0.804 96 E CB -0.051 29.760 29.700 0.185 0.000 0.741 96 E HN 0.380 nan 8.360 nan 0.000 0.458 97 L N 0.697 122.017 121.223 0.160 0.000 2.628 97 L HA 0.083 4.421 4.340 -0.002 0.000 0.229 97 L C 0.603 177.387 176.870 -0.143 0.000 1.137 97 L CA -0.056 54.795 54.840 0.018 0.000 0.909 97 L CB 0.038 42.083 42.059 -0.024 0.000 1.137 97 L HN 0.005 nan 8.230 nan 0.000 0.470 98 D N 0.948 121.365 120.400 0.029 0.000 2.263 98 D HA -0.197 4.442 4.640 -0.002 0.000 0.208 98 D C 1.918 178.229 176.300 0.019 0.000 0.971 98 D CA 1.114 55.141 54.000 0.044 0.000 0.867 98 D CB -0.046 40.822 40.800 0.113 0.000 0.929 98 D HN 0.474 nan 8.370 nan 0.000 0.492 99 F N -0.274 119.755 119.950 0.132 0.000 2.365 99 F HA 0.057 4.582 4.527 -0.002 0.000 0.300 99 F C 1.669 177.538 175.800 0.115 0.000 1.090 99 F CA 0.425 58.477 58.000 0.085 0.000 1.408 99 F CB -0.884 38.149 39.000 0.056 0.000 1.060 99 F HN -0.107 nan 8.300 nan 0.000 0.534 100 L N 0.783 121.587 121.223 -0.697 0.000 2.261 100 L HA -0.194 4.145 4.340 -0.002 0.000 0.216 100 L C 2.714 179.646 176.870 0.104 0.000 1.114 100 L CA 1.506 56.197 54.840 -0.249 0.000 0.777 100 L CB -0.718 41.250 42.059 -0.152 0.000 0.910 100 L HN 0.272 nan 8.230 nan 0.000 0.440 101 K N 0.142 120.604 120.400 0.104 0.000 2.097 101 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 101 K C 0.856 177.577 176.600 0.203 0.000 1.049 101 K CA 1.529 57.934 56.287 0.196 0.000 0.933 101 K CB 0.138 32.733 32.500 0.159 0.000 0.717 101 K HN 0.333 nan 8.250 nan 0.000 0.442 102 D N -0.474 120.009 120.400 0.139 0.000 2.363 102 D HA 0.070 4.709 4.640 -0.002 0.000 0.214 102 D C 0.824 177.151 176.300 0.046 0.000 1.093 102 D CA 0.172 54.237 54.000 0.109 0.000 0.837 102 D CB 0.908 41.755 40.800 0.079 0.000 0.948 102 D HN 0.249 nan 8.370 nan 0.000 0.507 103 A N 0.049 122.831 122.820 -0.064 0.000 2.206 103 A HA -0.007 4.311 4.320 -0.002 0.000 0.211 103 A C 0.193 177.438 177.584 -0.565 0.000 1.158 103 A CA 0.265 52.035 52.037 -0.445 0.000 0.761 103 A CB -0.266 18.238 19.000 -0.826 0.000 0.801 103 A HN 0.087 nan 8.150 nan 0.000 0.473 104 Y N -0.319 119.979 120.300 -0.004 0.000 2.330 104 Y HA 0.610 5.159 4.550 -0.002 0.000 0.336 104 Y C 0.334 176.227 175.900 -0.011 0.000 1.036 104 Y CA -0.663 57.458 58.100 0.036 0.000 1.125 104 Y CB 1.033 39.536 38.460 0.072 0.000 1.194 104 Y HN 0.342 nan 8.280 nan 0.000 0.469 105 E N 1.307 121.567 120.200 0.100 0.000 2.375 105 E HA 0.407 4.756 4.350 -0.002 0.000 0.280 105 E C -1.797 174.732 176.600 -0.117 0.000 0.972 105 E CA -0.825 55.520 56.400 -0.091 0.000 0.782 105 E CB 2.434 32.090 29.700 -0.074 0.000 1.229 105 E HN 0.464 nan 8.360 nan 0.000 0.439 106 V N 2.606 122.305 119.914 -0.358 0.000 2.843 106 V HA 0.569 4.688 4.120 -0.002 0.000 0.305 106 V C 0.354 176.288 176.094 -0.266 0.000 1.065 106 V CA 1.077 63.234 62.300 -0.238 0.000 1.116 106 V CB 0.996 32.607 31.823 -0.354 0.000 0.968 106 V HN 0.699 nan 8.190 nan 0.000 0.487 107 G N 3.673 112.336 108.800 -0.228 0.000 2.552 107 G HA2 0.375 4.334 3.960 -0.002 0.000 0.324 107 G HA3 0.375 4.334 3.960 -0.002 0.000 0.324 107 G C 0.294 175.086 174.900 -0.179 0.000 1.217 107 G CA -0.601 44.222 45.100 -0.462 0.000 0.989 107 G HN 0.767 nan 8.290 nan 0.000 0.490 108 K N -0.301 120.019 120.400 -0.133 0.000 2.281 108 K HA -0.104 4.214 4.320 -0.002 0.000 0.203 108 K C 1.520 178.122 176.600 0.003 0.000 1.046 108 K CA 1.489 57.758 56.287 -0.030 0.000 0.938 108 K CB 0.137 32.631 32.500 -0.009 0.000 0.737 108 K HN 0.622 nan 8.250 nan 0.000 0.458 109 D N -0.605 119.806 120.400 0.018 0.000 2.336 109 D HA -0.012 4.627 4.640 -0.002 0.000 0.229 109 D C 1.126 177.462 176.300 0.059 0.000 1.061 109 D CA 0.806 54.840 54.000 0.058 0.000 0.875 109 D CB 0.004 40.863 40.800 0.099 0.000 0.904 109 D HN 0.261 nan 8.370 nan 0.000 0.525 110 G N 0.303 109.132 108.800 0.048 0.000 2.184 110 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.264 110 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.264 110 G C 0.437 175.376 174.900 0.066 0.000 0.975 110 G CA 0.264 45.386 45.100 0.036 0.000 0.642 110 G HN 0.507 nan 8.290 nan 0.000 0.536 111 R N -0.801 119.798 120.500 0.165 0.000 2.546 111 R HA 0.683 5.022 4.340 -0.002 0.000 0.266 111 R C 0.173 176.714 176.300 0.401 0.000 1.086 111 R CA -0.920 55.335 56.100 0.259 0.000 1.160 111 R CB 0.717 31.140 30.300 0.205 0.000 1.138 111 R HN 0.177 nan 8.270 nan 0.000 0.567 112 L N 1.438 122.909 121.223 0.414 0.000 2.349 112 L HA 0.185 4.524 4.340 -0.002 0.000 0.275 112 L C -0.505 176.516 176.870 0.251 0.000 1.115 112 L CA 0.590 55.605 54.840 0.291 0.000 0.820 112 L CB 0.380 42.512 42.059 0.122 0.000 1.135 112 L HN 0.473 nan 8.230 nan 0.000 0.445 113 H N 3.772 122.928 119.070 0.144 0.000 2.747 113 H HA 0.294 4.849 4.556 -0.002 0.000 0.371 113 H C -1.516 173.911 175.328 0.166 0.000 1.161 113 H CA -0.643 55.492 56.048 0.144 0.000 1.167 113 H CB 2.036 31.841 29.762 0.071 0.000 1.732 113 H HN 0.536 nan 8.280 nan 0.000 0.544 114 F N 2.417 122.406 119.950 0.066 0.000 2.404 114 F HA 0.332 4.858 4.527 -0.002 0.000 0.354 114 F C -0.708 175.059 175.800 -0.054 0.000 1.122 114 F CA -0.445 57.484 58.000 -0.118 0.000 1.080 114 F CB 0.473 39.387 39.000 -0.142 0.000 1.131 114 F HN 0.260 nan 8.300 nan 0.000 0.471 115 K N 6.540 126.671 120.400 -0.448 0.000 2.471 115 K HA 0.663 4.982 4.320 -0.002 0.000 0.252 115 K C -1.517 174.714 176.600 -0.615 0.000 0.938 115 K CA -1.010 55.038 56.287 -0.399 0.000 0.796 115 K CB 2.570 34.922 32.500 -0.246 0.000 1.161 115 K HN 0.438 nan 8.250 nan 0.000 0.425 116 V N -0.582 118.970 119.914 -0.602 0.000 2.962 116 V HA 0.608 4.726 4.120 -0.002 0.000 0.313 116 V C -1.426 174.237 176.094 -0.719 0.000 1.099 116 V CA -1.060 60.931 62.300 -0.515 0.000 0.971 116 V CB 1.091 32.808 31.823 -0.176 0.000 1.028 116 V HN 0.637 nan 8.190 nan 0.000 0.430 117 Y N 2.126 122.219 120.300 -0.345 0.000 2.350 117 Y HA 0.810 5.359 4.550 -0.002 0.000 0.338 117 Y C -0.641 174.975 175.900 -0.474 0.000 0.961 117 Y CA -0.729 57.209 58.100 -0.271 0.000 1.100 117 Y CB 1.982 40.312 38.460 -0.216 0.000 1.179 117 Y HN 0.621 nan 8.280 nan 0.000 0.454 118 F N 1.560 121.615 119.950 0.175 0.000 2.532 118 F HA 0.350 4.875 4.527 -0.002 0.000 0.321 118 F C 0.061 175.929 175.800 0.114 0.000 1.089 118 F CA -1.179 56.908 58.000 0.144 0.000 0.926 118 F CB 1.365 40.406 39.000 0.068 0.000 1.168 118 F HN 0.429 nan 8.300 nan 0.000 0.459 119 N N 1.833 120.689 118.700 0.261 0.000 2.408 119 N HA 0.223 4.962 4.740 -0.002 0.000 0.257 119 N C -0.129 175.510 175.510 0.215 0.000 1.064 119 N CA -0.180 52.991 53.050 0.202 0.000 0.952 119 N CB 1.445 40.028 38.487 0.159 0.000 1.093 119 N HN 0.557 nan 8.380 nan 0.000 0.490 120 V N 1.278 121.317 119.914 0.210 0.000 3.085 120 V HA 0.315 4.434 4.120 -0.002 0.000 0.345 120 V C 0.762 177.039 176.094 0.304 0.000 1.397 120 V CA -0.821 61.623 62.300 0.240 0.000 1.165 120 V CB -0.848 31.074 31.823 0.164 0.000 1.153 120 V HN 0.548 nan 8.190 nan 0.000 0.495 121 K N 2.084 122.620 120.400 0.226 0.000 2.550 121 K HA -0.061 4.258 4.320 -0.002 0.000 0.280 121 K C 0.657 177.340 176.600 0.137 0.000 0.987 121 K CA 1.092 57.472 56.287 0.155 0.000 1.048 121 K CB 0.010 32.576 32.500 0.109 0.000 0.879 121 K HN 0.577 nan 8.250 nan 0.000 0.491 122 N N 0.863 119.579 118.700 0.027 0.000 2.850 122 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 122 N C -1.333 173.966 175.510 -0.351 0.000 1.060 122 N CA 1.312 54.271 53.050 -0.151 0.000 0.825 122 N CB -1.492 36.857 38.487 -0.230 0.000 1.132 122 N HN 0.399 nan 8.380 nan 0.000 0.564 123 F N 0.527 120.492 119.950 0.026 0.000 2.588 123 F HA 0.473 4.999 4.527 -0.002 0.000 0.314 123 F C 0.592 176.401 175.800 0.016 0.000 1.069 123 F CA -0.751 57.261 58.000 0.019 0.000 0.931 123 F CB 1.761 40.772 39.000 0.020 0.000 1.260 123 F HN -0.369 nan 8.300 nan 0.000 0.465 124 K N 0.878 121.411 120.400 0.223 0.000 2.156 124 K HA 0.609 4.928 4.320 -0.002 0.000 0.254 124 K C 0.525 177.190 176.600 0.109 0.000 0.950 124 K CA -0.491 55.870 56.287 0.123 0.000 0.849 124 K CB 1.815 34.360 32.500 0.075 0.000 1.100 124 K HN 0.723 nan 8.250 nan 0.000 0.434 125 A N 2.396 125.257 122.820 0.069 0.000 1.958 125 A HA -0.245 4.073 4.320 -0.002 0.000 0.221 125 A C 1.552 179.149 177.584 0.022 0.000 1.178 125 A CA 1.887 53.947 52.037 0.038 0.000 0.642 125 A CB -0.491 18.527 19.000 0.029 0.000 0.816 125 A HN 0.864 nan 8.150 nan 0.000 0.453 126 E N 0.041 120.258 120.200 0.030 0.000 2.338 126 E HA -0.104 4.244 4.350 -0.002 0.000 0.197 126 E C 1.449 178.060 176.600 0.018 0.000 1.007 126 E CA 1.179 57.589 56.400 0.017 0.000 0.849 126 E CB -0.107 29.604 29.700 0.019 0.000 0.774 126 E HN 0.802 nan 8.360 nan 0.000 0.506 127 E N 0.146 120.376 120.200 0.050 0.000 2.479 127 E HA 0.128 4.477 4.350 -0.002 0.000 0.193 127 E C -0.092 176.497 176.600 -0.019 0.000 1.049 127 E CA 0.048 56.488 56.400 0.065 0.000 0.870 127 E CB 0.381 30.209 29.700 0.213 0.000 0.944 127 E HN 0.249 nan 8.360 nan 0.000 0.492 128 I N 0.963 121.501 120.570 -0.054 0.000 2.406 128 I HA 0.206 4.374 4.170 -0.002 0.000 0.290 128 I C -0.107 175.935 176.117 -0.125 0.000 0.999 128 I CA -0.490 60.731 61.300 -0.132 0.000 1.124 128 I CB 2.095 40.011 38.000 -0.139 0.000 1.289 128 I HN -0.203 nan 8.210 nan 0.000 0.441 129 T N 6.668 121.126 114.554 -0.159 0.000 2.918 129 T HA 0.703 5.051 4.350 -0.002 0.000 0.286 129 T C -0.334 174.265 174.700 -0.169 0.000 1.026 129 T CA -0.454 61.559 62.100 -0.144 0.000 1.031 129 T CB 1.648 70.427 68.868 -0.148 0.000 1.046 129 T HN 0.286 nan 8.240 nan 0.000 0.479 130 I N 2.441 122.926 120.570 -0.142 0.000 2.534 130 I HA 0.431 4.600 4.170 -0.002 0.000 0.288 130 I C -0.604 175.447 176.117 -0.111 0.000 1.077 130 I CA -0.869 60.340 61.300 -0.151 0.000 1.051 130 I CB 1.985 39.894 38.000 -0.151 0.000 1.234 130 I HN 0.359 nan 8.210 nan 0.000 0.425 131 K N 4.773 125.111 120.400 -0.103 0.000 2.426 131 K HA 0.860 5.179 4.320 -0.002 0.000 0.251 131 K C -1.019 175.544 176.600 -0.061 0.000 0.941 131 K CA -0.839 55.405 56.287 -0.073 0.000 0.808 131 K CB 2.930 35.394 32.500 -0.061 0.000 1.265 131 K HN 0.612 nan 8.250 nan 0.000 0.432 132 A N 2.832 125.623 122.820 -0.049 0.000 2.360 132 A HA 0.302 4.620 4.320 -0.002 0.000 0.309 132 A C -1.321 176.245 177.584 -0.030 0.000 1.311 132 A CA -0.765 51.247 52.037 -0.042 0.000 0.805 132 A CB 0.241 19.210 19.000 -0.052 0.000 1.144 132 A HN 0.756 nan 8.150 nan 0.000 0.486 133 D N 3.048 123.441 120.400 -0.012 0.000 2.481 133 D HA 0.421 5.059 4.640 -0.002 0.000 0.246 133 D C 0.228 176.539 176.300 0.018 0.000 1.109 133 D CA -0.434 53.567 54.000 0.002 0.000 0.845 133 D CB 1.350 42.158 40.800 0.013 0.000 1.160 133 D HN 0.521 nan 8.370 nan 0.000 0.534 134 K N 1.661 122.065 120.400 0.007 0.000 1.751 134 K HA -0.223 4.096 4.320 -0.002 0.000 0.134 134 K C 0.005 176.614 176.600 0.015 0.000 1.167 134 K CA 1.295 57.592 56.287 0.017 0.000 0.330 134 K CB -0.999 31.529 32.500 0.046 0.000 0.663 134 K HN 0.488 nan 8.250 nan 0.000 0.817 135 N N 2.690 121.433 118.700 0.072 0.000 2.538 135 N HA 0.112 4.851 4.740 -0.002 0.000 0.291 135 N C -1.184 174.428 175.510 0.170 0.000 1.323 135 N CA 0.129 53.233 53.050 0.091 0.000 0.934 135 N CB 0.539 39.152 38.487 0.209 0.000 1.255 135 N HN 0.313 nan 8.380 nan 0.000 0.509 136 K N -0.923 119.542 120.400 0.108 0.000 2.498 136 K HA 0.506 4.824 4.320 -0.002 0.000 0.254 136 K C -1.362 175.242 176.600 0.007 0.000 0.933 136 K CA -0.914 55.435 56.287 0.103 0.000 0.806 136 K CB 1.926 34.520 32.500 0.156 0.000 1.301 136 K HN -0.144 nan 8.250 nan 0.000 0.432 137 L N 2.477 123.681 121.223 -0.031 0.000 2.317 137 L HA 0.615 4.954 4.340 -0.002 0.000 0.281 137 L C -1.455 175.342 176.870 -0.122 0.000 1.024 137 L CA -0.502 54.308 54.840 -0.050 0.000 0.810 137 L CB 1.972 44.042 42.059 0.019 0.000 1.240 137 L HN 0.636 nan 8.230 nan 0.000 0.427 138 V N 5.380 125.224 119.914 -0.116 0.000 2.588 138 V HA 0.571 4.690 4.120 -0.002 0.000 0.304 138 V C -0.711 175.280 176.094 -0.173 0.000 1.042 138 V CA -0.719 61.514 62.300 -0.113 0.000 0.877 138 V CB 1.996 33.822 31.823 0.004 0.000 0.996 138 V HN 0.500 nan 8.190 nan 0.000 0.425 139 V N 5.286 125.063 119.914 -0.228 0.000 2.448 139 V HA 0.635 4.753 4.120 -0.002 0.000 0.295 139 V C -0.089 175.905 176.094 -0.167 0.000 1.025 139 V CA -0.631 61.469 62.300 -0.334 0.000 0.859 139 V CB 1.761 33.169 31.823 -0.691 0.000 0.988 139 V HN 0.874 nan 8.190 nan 0.000 0.431 140 R N 3.251 123.625 120.500 -0.211 0.000 2.575 140 R HA 0.832 5.170 4.340 -0.002 0.000 0.293 140 R C -1.135 174.996 176.300 -0.281 0.000 0.983 140 R CA -0.384 55.579 56.100 -0.229 0.000 0.887 140 R CB 2.115 32.162 30.300 -0.422 0.000 1.184 140 R HN 0.817 nan 8.270 nan 0.000 0.445 141 A N 3.169 125.795 122.820 -0.323 0.000 2.386 141 A HA 0.469 4.788 4.320 -0.002 0.000 0.311 141 A C -1.458 176.015 177.584 -0.186 0.000 1.068 141 A CA -0.604 51.174 52.037 -0.433 0.000 0.743 141 A CB 2.021 20.327 19.000 -1.155 0.000 1.258 141 A HN 0.614 nan 8.150 nan 0.000 0.429 142 Q N 1.248 121.054 119.800 0.009 0.000 2.290 142 Q HA 0.375 4.714 4.340 -0.002 0.000 0.269 142 Q C 0.426 176.572 176.000 0.242 0.000 1.016 142 Q CA -0.694 55.181 55.803 0.120 0.000 0.754 142 Q CB 1.354 30.102 28.738 0.016 0.000 1.247 142 Q HN 0.611 nan 8.270 nan 0.000 0.451 143 K N 1.844 122.407 120.400 0.272 0.000 2.015 143 K HA -0.060 4.259 4.320 -0.002 0.000 0.216 143 K C 0.554 177.196 176.600 0.070 0.000 1.052 143 K CA 1.882 58.248 56.287 0.131 0.000 0.937 143 K CB -0.762 31.765 32.500 0.046 0.000 0.719 143 K HN 0.762 nan 8.250 nan 0.000 0.446 154 E N 3.131 123.369 120.200 0.063 0.000 2.392 154 E HA 0.488 4.837 4.350 -0.002 0.000 0.259 154 E C 0.208 176.861 176.600 0.088 0.000 1.108 154 E CA 0.560 56.999 56.400 0.065 0.000 0.916 154 E CB 1.056 30.795 29.700 0.065 0.000 0.989 154 E HN 0.469 nan 8.360 nan 0.000 0.432 155 S N 1.241 116.979 115.700 0.063 0.000 2.568 155 S HA 0.334 4.803 4.470 -0.002 0.000 0.282 155 S C 0.258 174.932 174.600 0.123 0.000 1.338 155 S CA -0.272 57.957 58.200 0.048 0.000 1.045 155 S CB 0.321 63.475 63.200 -0.076 0.000 0.873 155 S HN 0.692 nan 8.310 nan 0.000 0.516 156 V N -0.642 119.331 119.914 0.097 0.000 3.046 156 V HA 1.065 5.184 4.120 -0.002 0.000 0.316 156 V C 0.431 176.601 176.094 0.126 0.000 1.104 156 V CA -0.077 62.298 62.300 0.125 0.000 1.006 156 V CB 1.210 33.096 31.823 0.104 0.000 1.058 156 V HN 1.432 nan 8.190 nan 0.000 0.440 157 G N 1.171 110.065 108.800 0.157 0.000 2.428 157 G HA2 0.688 4.646 3.960 -0.002 0.000 0.304 157 G HA3 0.688 4.646 3.960 -0.002 0.000 0.304 157 G C -1.816 173.089 174.900 0.009 0.000 1.303 157 G CA -0.772 44.419 45.100 0.152 0.000 0.825 157 G HN 1.096 nan 8.290 nan 0.000 0.484 158 R N -0.602 119.865 120.500 -0.054 0.000 2.535 158 R HA 0.688 5.026 4.340 -0.002 0.000 0.274 158 R C -1.338 174.807 176.300 -0.258 0.000 1.090 158 R CA -0.340 55.667 56.100 -0.155 0.000 0.930 158 R CB 1.653 31.935 30.300 -0.030 0.000 1.223 158 R HN 0.699 nan 8.270 nan 0.000 0.441 159 S N 4.678 120.121 115.700 -0.430 0.000 2.482 159 S HA 0.790 5.259 4.470 -0.002 0.000 0.303 159 S C -0.541 173.517 174.600 -0.902 0.000 1.091 159 S CA -0.681 57.130 58.200 -0.647 0.000 1.057 159 S CB 0.805 63.504 63.200 -0.836 0.000 1.031 159 S HN 0.572 nan 8.310 nan 0.000 0.485 160 I N -0.934 119.250 120.570 -0.644 0.000 3.102 160 I HA 0.675 4.843 4.170 -0.002 0.000 0.310 160 I C -3.298 172.865 176.117 0.077 0.000 1.246 160 I CA -3.280 57.856 61.300 -0.274 0.000 0.979 160 I CB 2.072 40.025 38.000 -0.079 0.000 1.267 160 I HN 0.266 nan 8.210 nan 0.000 0.451 161 P HA 0.272 nan 4.420 nan 0.000 0.271 161 P C -1.103 176.421 177.300 0.373 0.000 1.216 161 P CA -0.089 63.311 63.100 0.500 0.000 0.776 161 P CB 0.676 32.687 31.700 0.518 0.000 0.881 162 L N 5.821 127.164 121.223 0.199 0.000 2.442 162 L HA 0.524 4.862 4.340 -0.002 0.000 0.261 162 L C -2.712 173.907 176.870 -0.418 0.000 1.000 162 L CA -2.738 52.008 54.840 -0.157 0.000 0.882 162 L CB 1.277 43.254 42.059 -0.137 0.000 1.207 162 L HN 0.179 nan 8.230 nan 0.000 0.443 163 P HA 0.090 nan 4.420 nan 0.000 0.266 163 P C -2.173 174.665 177.300 -0.770 0.000 1.186 163 P CA -0.680 61.702 63.100 -1.196 0.000 0.767 163 P CB 0.154 31.502 31.700 -0.588 0.000 0.820 164 P HA -0.195 nan 4.420 nan 0.000 0.218 164 P C 1.379 178.526 177.300 -0.254 0.000 1.148 164 P CA 1.704 64.580 63.100 -0.373 0.000 0.822 164 P CB -0.303 31.232 31.700 -0.275 0.000 0.784 165 S N -1.695 113.860 115.700 -0.242 0.000 2.474 165 S HA -0.039 4.430 4.470 -0.002 0.000 0.235 165 S C 0.907 175.429 174.600 -0.129 0.000 0.997 165 S CA 0.278 58.392 58.200 -0.145 0.000 0.949 165 S CB -1.367 61.772 63.200 -0.101 0.000 0.766 165 S HN -0.109 nan 8.310 nan 0.000 0.517 166 V N 3.645 123.440 119.914 -0.198 0.000 2.479 166 V HA 0.133 4.252 4.120 -0.002 0.000 0.281 166 V C 0.443 176.466 176.094 -0.118 0.000 1.031 166 V CA -0.437 61.757 62.300 -0.176 0.000 1.038 166 V CB 0.394 32.005 31.823 -0.353 0.000 0.981 166 V HN 0.350 nan 8.190 nan 0.000 0.478 167 D N 5.536 125.903 120.400 -0.054 0.000 2.368 167 D HA 0.016 4.655 4.640 -0.002 0.000 0.268 167 D C 1.338 177.626 176.300 -0.020 0.000 1.298 167 D CA -0.187 53.808 54.000 -0.009 0.000 0.938 167 D CB 0.653 41.497 40.800 0.072 0.000 1.101 167 D HN 0.344 nan 8.370 nan 0.000 0.509 168 R N 3.240 123.706 120.500 -0.056 0.000 2.189 168 R HA -0.081 4.258 4.340 -0.002 0.000 0.223 168 R C 1.101 177.341 176.300 -0.100 0.000 1.092 168 R CA 0.608 56.666 56.100 -0.071 0.000 0.989 168 R CB -0.572 29.683 30.300 -0.076 0.000 0.876 168 R HN 0.569 nan 8.270 nan 0.000 0.457 169 N N 0.092 118.702 118.700 -0.150 0.000 2.467 169 N HA -0.042 4.697 4.740 -0.002 0.000 0.184 169 N C 0.097 175.255 175.510 -0.587 0.000 1.106 169 N CA 0.321 53.169 53.050 -0.338 0.000 0.892 169 N CB 0.155 38.402 38.487 -0.399 0.000 0.969 169 N HN 0.262 nan 8.380 nan 0.000 0.454 170 H N 0.125 119.186 119.070 -0.015 0.000 2.587 170 H HA 0.264 4.819 4.556 -0.002 0.000 0.245 170 H C -0.415 174.920 175.328 0.012 0.000 1.238 170 H CA -0.296 55.752 56.048 -0.001 0.000 0.963 170 H CB 0.434 30.195 29.762 -0.002 0.000 1.904 170 H HN 0.088 nan 8.280 nan 0.000 0.584 171 I N 1.746 122.347 120.570 0.051 0.000 2.441 171 I HA 0.074 4.243 4.170 -0.002 0.000 0.287 171 I C 0.505 176.655 176.117 0.054 0.000 1.049 171 I CA 0.206 61.537 61.300 0.052 0.000 1.381 171 I CB 1.119 39.126 38.000 0.012 0.000 1.409 171 I HN 0.166 nan 8.210 nan 0.000 0.523 172 Q N 5.400 125.243 119.800 0.072 0.000 2.345 172 Q HA 0.799 5.137 4.340 -0.002 0.000 0.268 172 Q C -1.607 174.417 176.000 0.041 0.000 1.054 172 Q CA -0.848 54.991 55.803 0.060 0.000 0.835 172 Q CB 2.338 31.125 28.738 0.081 0.000 1.339 172 Q HN 0.771 nan 8.270 nan 0.000 0.447 173 A N 2.029 124.865 122.820 0.026 0.000 2.402 173 A HA 0.678 4.997 4.320 -0.002 0.000 0.291 173 A C -0.967 176.631 177.584 0.023 0.000 1.051 173 A CA -0.316 51.730 52.037 0.016 0.000 0.716 173 A CB 1.604 20.596 19.000 -0.014 0.000 1.223 173 A HN 0.728 nan 8.150 nan 0.000 0.425 174 T N -0.390 114.186 114.554 0.037 0.000 2.900 174 T HA 0.753 5.102 4.350 -0.002 0.000 0.303 174 T C -0.809 173.930 174.700 0.064 0.000 1.142 174 T CA -0.541 61.587 62.100 0.046 0.000 1.007 174 T CB 1.012 69.910 68.868 0.050 0.000 1.156 174 T HN 0.499 nan 8.240 nan 0.000 0.490 175 I N 3.351 123.960 120.570 0.065 0.000 2.362 175 I HA 0.361 4.529 4.170 -0.002 0.000 0.289 175 I C 1.261 177.428 176.117 0.082 0.000 0.994 175 I CA -0.860 60.489 61.300 0.083 0.000 1.158 175 I CB 2.031 40.077 38.000 0.077 0.000 1.315 175 I HN 0.977 nan 8.210 nan 0.000 0.451 176 T N 0.343 114.956 114.554 0.097 0.000 2.726 176 T HA 0.047 4.396 4.350 -0.002 0.000 0.294 176 T C 1.423 176.173 174.700 0.083 0.000 1.013 176 T CA 0.092 62.246 62.100 0.090 0.000 0.996 176 T CB 0.904 69.833 68.868 0.102 0.000 1.016 176 T HN 0.771 nan 8.240 nan 0.000 0.529 177 T N -1.709 112.889 114.554 0.072 0.000 2.951 177 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 177 T C 0.933 175.673 174.700 0.067 0.000 1.073 177 T CA 0.987 63.124 62.100 0.061 0.000 1.134 177 T CB -0.632 68.265 68.868 0.048 0.000 0.884 177 T HN 0.791 nan 8.240 nan 0.000 0.479 178 D N 1.157 121.610 120.400 0.087 0.000 2.370 178 D HA 0.106 4.745 4.640 -0.002 0.000 0.230 178 D C -0.131 176.243 176.300 0.124 0.000 1.143 178 D CA -0.393 53.663 54.000 0.094 0.000 0.834 178 D CB -0.752 40.113 40.800 0.109 0.000 0.944 178 D HN 0.295 nan 8.370 nan 0.000 0.504 179 D N -0.416 120.053 120.400 0.114 0.000 2.746 179 D HA -0.138 4.501 4.640 -0.002 0.000 0.236 179 D C -0.786 175.606 176.300 0.154 0.000 1.129 179 D CA 0.354 54.431 54.000 0.127 0.000 0.691 179 D CB -1.321 39.552 40.800 0.121 0.000 1.077 179 D HN 0.214 nan 8.370 nan 0.000 0.432 180 V N 1.483 121.490 119.914 0.155 0.000 2.357 180 V HA 0.266 4.385 4.120 -0.002 0.000 0.284 180 V C 0.794 176.998 176.094 0.183 0.000 1.018 180 V CA -0.749 61.652 62.300 0.169 0.000 0.841 180 V CB 2.072 33.973 31.823 0.130 0.000 0.991 180 V HN 0.198 nan 8.190 nan 0.000 0.437 181 L N 6.471 127.823 121.223 0.215 0.000 2.361 181 L HA 0.433 4.771 4.340 -0.002 0.000 0.278 181 L C -0.653 176.356 176.870 0.231 0.000 1.113 181 L CA 0.046 55.004 54.840 0.197 0.000 0.849 181 L CB 1.274 43.450 42.059 0.194 0.000 1.155 181 L HN 0.422 nan 8.230 nan 0.000 0.452 182 V N 6.916 126.910 119.914 0.133 0.000 2.417 182 V HA 0.455 4.574 4.120 -0.002 0.000 0.291 182 V C 0.104 176.202 176.094 0.008 0.000 1.024 182 V CA -0.465 61.849 62.300 0.022 0.000 0.861 182 V CB 1.843 33.693 31.823 0.045 0.000 0.985 182 V HN 0.555 nan 8.190 nan 0.000 0.436 183 I N 5.195 125.749 120.570 -0.026 0.000 2.447 183 I HA 0.600 4.769 4.170 -0.002 0.000 0.287 183 I C -0.283 175.842 176.117 0.013 0.000 1.023 183 I CA -0.304 61.018 61.300 0.037 0.000 1.083 183 I CB 1.864 39.938 38.000 0.124 0.000 1.245 183 I HN 0.860 nan 8.210 nan 0.000 0.434 184 E N 6.199 126.436 120.200 0.062 0.000 2.413 184 E HA 0.910 5.259 4.350 -0.002 0.000 0.277 184 E C -1.855 174.851 176.600 0.176 0.000 0.958 184 E CA -1.043 55.428 56.400 0.118 0.000 0.779 184 E CB 2.866 32.623 29.700 0.096 0.000 1.278 184 E HN 0.603 nan 8.360 nan 0.000 0.456 185 A N 1.639 124.590 122.820 0.217 0.000 2.604 185 A HA 0.649 4.967 4.320 -0.002 0.000 0.295 185 A C -2.911 174.669 177.584 -0.007 0.000 1.067 185 A CA -1.323 50.794 52.037 0.133 0.000 0.683 185 A CB 1.744 20.799 19.000 0.092 0.000 1.281 185 A HN 0.530 nan 8.150 nan 0.000 0.407 186 P HA 0.407 nan 4.420 nan 0.000 0.274 186 P C -0.556 176.656 177.300 -0.147 0.000 1.246 186 P CA -0.126 62.682 63.100 -0.486 0.000 0.795 186 P CB 0.957 32.386 31.700 -0.451 0.000 1.006 187 V N 2.170 122.031 119.914 -0.088 0.000 2.394 187 V HA 0.211 4.330 4.120 -0.002 0.000 0.282 187 V C 0.477 176.549 176.094 -0.035 0.000 1.031 187 V CA -0.547 61.743 62.300 -0.016 0.000 0.881 187 V CB 0.485 32.339 31.823 0.051 0.000 0.982 187 V HN 0.466 nan 8.190 nan 0.000 0.451 188 N N 3.837 122.514 118.700 -0.037 0.000 2.458 188 N HA 0.297 5.036 4.740 -0.002 0.000 0.270 188 N C -0.142 175.346 175.510 -0.037 0.000 1.102 188 N CA -0.372 52.665 53.050 -0.022 0.000 0.967 188 N CB 0.303 38.777 38.487 -0.021 0.000 1.078 188 N HN 0.757 nan 8.380 nan 0.000 0.471 189 E N -0.939 119.257 120.200 -0.007 0.000 2.252 189 E HA -0.172 4.176 4.350 -0.002 0.000 0.218 189 E C -2.350 174.180 176.600 -0.116 0.000 1.253 189 E CA -0.086 56.302 56.400 -0.020 0.000 0.705 189 E CB -1.317 28.376 29.700 -0.011 0.000 1.172 189 E HN 0.508 nan 8.360 nan 0.000 0.369 190 P HA 0.023 nan 4.420 nan 0.000 0.276 190 P C -0.102 176.982 177.300 -0.362 0.000 1.261 190 P CA -0.444 62.430 63.100 -0.377 0.000 0.800 190 P CB 0.639 32.001 31.700 -0.564 0.000 1.066 191 N N 0.644 119.200 118.700 -0.239 0.000 2.819 191 N HA -0.009 4.730 4.740 -0.002 0.000 0.284 191 N C 0.769 176.224 175.510 -0.092 0.000 1.196 191 N CA 0.106 53.088 53.050 -0.114 0.000 1.114 191 N CB -1.026 37.422 38.487 -0.066 0.000 1.437 191 N HN 0.238 nan 8.380 nan 0.000 0.518 192 Y N 1.494 121.796 120.300 0.003 0.000 2.128 192 Y HA -0.196 4.353 4.550 -0.002 0.000 0.284 192 Y C 2.173 178.083 175.900 0.017 0.000 1.154 192 Y CA 1.446 59.552 58.100 0.011 0.000 1.149 192 Y CB 0.016 38.487 38.460 0.018 0.000 0.976 192 Y HN 0.379 nan 8.280 nan 0.000 0.505 193 K N -0.710 119.799 120.400 0.183 0.000 2.152 193 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 193 K C 1.945 178.595 176.600 0.083 0.000 1.048 193 K CA 1.118 57.474 56.287 0.115 0.000 0.933 193 K CB -0.215 32.337 32.500 0.088 0.000 0.721 193 K HN 0.289 nan 8.250 nan 0.000 0.447 194 A N 0.468 123.326 122.820 0.064 0.000 2.267 194 A HA 0.179 4.497 4.320 -0.002 0.000 0.213 194 A C 0.692 178.303 177.584 0.043 0.000 1.192 194 A CA -0.260 51.807 52.037 0.049 0.000 0.851 194 A CB 0.042 19.064 19.000 0.035 0.000 0.881 194 A HN 0.103 nan 8.150 nan 0.000 0.494 195 I N 1.434 122.029 120.570 0.041 0.000 2.710 195 I HA 0.041 4.210 4.170 -0.002 0.000 0.286 195 I C -0.244 175.902 176.117 0.047 0.000 1.181 195 I CA 0.449 61.765 61.300 0.027 0.000 1.430 195 I CB 0.574 38.582 38.000 0.013 0.000 1.367 195 I HN 0.056 nan 8.210 nan 0.000 0.577 196 K N 7.979 128.401 120.400 0.036 0.000 2.502 196 K HA 0.506 4.824 4.320 -0.002 0.000 0.254 196 K C -1.026 175.592 176.600 0.030 0.000 0.947 196 K CA -0.588 55.723 56.287 0.040 0.000 0.834 196 K CB 2.039 34.558 32.500 0.032 0.000 1.112 196 K HN 0.473 nan 8.250 nan 0.000 0.427 197 L N 2.563 123.818 121.223 0.054 0.000 2.257 197 L HA 0.368 4.707 4.340 -0.002 0.000 0.290 197 L C 0.179 177.092 176.870 0.071 0.000 1.044 197 L CA -0.425 54.455 54.840 0.066 0.000 0.810 197 L CB 1.109 43.224 42.059 0.094 0.000 1.193 197 L HN 0.576 nan 8.230 nan 0.000 0.425 198 S N 2.365 118.077 115.700 0.020 0.000 2.568 198 S HA 0.560 5.028 4.470 -0.002 0.000 0.293 198 S C -2.026 172.565 174.600 -0.016 0.000 1.089 198 S CA -1.323 56.865 58.200 -0.019 0.000 0.945 198 S CB 2.062 65.194 63.200 -0.114 0.000 1.077 198 S HN 0.362 nan 8.310 nan 0.000 0.485 199 P HA -0.148 nan 4.420 nan 0.000 0.216 199 P C 0.670 177.935 177.300 -0.058 0.000 1.153 199 P CA 1.445 64.534 63.100 -0.019 0.000 0.848 199 P CB 0.100 31.779 31.700 -0.035 0.000 0.787 200 E N 1.640 121.771 120.200 -0.115 0.000 2.004 200 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 200 E C 2.014 178.484 176.600 -0.216 0.000 0.987 200 E CA 1.213 57.518 56.400 -0.158 0.000 0.822 200 E CB -1.199 28.377 29.700 -0.207 0.000 0.779 200 E HN 0.220 nan 8.360 nan 0.000 0.458 201 K N 0.362 120.523 120.400 -0.399 0.000 2.360 201 K HA 0.039 4.357 4.320 -0.002 0.000 0.201 201 K C 1.430 177.894 176.600 -0.227 0.000 1.046 201 K CA 0.650 56.578 56.287 -0.598 0.000 0.945 201 K CB -0.246 31.562 32.500 -1.153 0.000 0.750 201 K HN 0.367 nan 8.250 nan 0.000 0.464 202 G N 1.599 110.332 108.800 -0.112 0.000 5.306 202 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.318 202 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.318 202 G C -0.289 174.631 174.900 0.033 0.000 1.413 202 G CA 0.284 45.392 45.100 0.014 0.000 0.981 202 G HN 0.253 nan 8.290 nan 0.000 0.788 203 L N 0.951 122.205 121.223 0.053 0.000 2.406 203 L HA 0.877 5.215 4.340 -0.002 0.000 0.270 203 L C 0.075 176.981 176.870 0.061 0.000 0.982 203 L CA 0.588 55.450 54.840 0.036 0.000 0.843 203 L CB 1.316 43.378 42.059 0.005 0.000 1.225 203 L HN 1.541 nan 8.230 nan 0.000 0.412 204 A N 4.518 127.364 122.820 0.044 0.000 2.387 204 A HA 0.936 5.255 4.320 -0.002 0.000 0.303 204 A C -1.020 176.616 177.584 0.087 0.000 1.145 204 A CA -0.519 51.595 52.037 0.128 0.000 0.801 204 A CB 1.420 20.472 19.000 0.087 0.000 1.342 204 A HN 0.901 nan 8.150 nan 0.000 0.440 205 I N -2.185 118.456 120.570 0.119 0.000 2.689 205 I HA 0.661 4.829 4.170 -0.002 0.000 0.299 205 I C -0.571 175.600 176.117 0.091 0.000 1.059 205 I CA -0.546 60.799 61.300 0.074 0.000 1.055 205 I CB 2.148 40.175 38.000 0.045 0.000 1.243 205 I HN 0.693 nan 8.210 nan 0.000 0.425 206 Q N 5.947 125.789 119.800 0.070 0.000 2.307 206 Q HA 0.568 4.907 4.340 -0.002 0.000 0.262 206 Q C -2.536 173.501 176.000 0.062 0.000 0.961 206 Q CA -2.176 53.671 55.803 0.072 0.000 0.882 206 Q CB 1.786 30.562 28.738 0.064 0.000 1.264 206 Q HN 0.566 nan 8.270 nan 0.000 0.446 207 P HA 0.010 nan 4.420 nan 0.000 0.269 207 P C -1.020 176.310 177.300 0.049 0.000 1.215 207 P CA -0.056 63.075 63.100 0.052 0.000 0.780 207 P CB 0.966 32.700 31.700 0.057 0.000 0.898 208 S N 0.439 116.162 115.700 0.039 0.000 2.475 208 S HA 0.244 4.712 4.470 -0.002 0.000 0.298 208 S C -0.165 174.457 174.600 0.037 0.000 1.119 208 S CA -0.711 57.512 58.200 0.038 0.000 1.085 208 S CB 1.215 64.434 63.200 0.033 0.000 1.028 208 S HN 0.493 nan 8.310 nan 0.000 0.489 209 E N 2.665 122.888 120.200 0.039 0.000 2.105 209 E HA 0.410 4.758 4.350 -0.002 0.000 0.285 209 E C -0.422 176.196 176.600 0.031 0.000 1.055 209 E CA -0.591 55.831 56.400 0.038 0.000 0.843 209 E CB 0.502 30.227 29.700 0.042 0.000 1.067 209 E HN 0.523 nan 8.360 nan 0.000 0.398 210 V N 2.195 122.125 119.914 0.027 0.000 3.103 210 V HA 0.347 4.465 4.120 -0.002 0.000 0.318 210 V C 0.735 176.842 176.094 0.022 0.000 1.114 210 V CA -0.564 61.750 62.300 0.024 0.000 1.020 210 V CB 1.893 33.729 31.823 0.022 0.000 1.085 210 V HN 0.746 nan 8.190 nan 0.000 0.446 211 Q N 0.430 120.242 119.800 0.021 0.000 2.304 211 Q HA 0.265 4.604 4.340 -0.002 0.000 0.204 211 Q C 0.266 176.276 176.000 0.017 0.000 0.936 211 Q CA 0.897 56.712 55.803 0.019 0.000 0.878 211 Q CB 0.107 28.856 28.738 0.018 0.000 0.983 211 Q HN 0.882 nan 8.270 nan 0.000 0.516 212 E N 1.887 122.098 120.200 0.017 0.000 2.102 212 E HA 0.354 4.703 4.350 -0.002 0.000 0.263 212 E C -0.838 175.772 176.600 0.016 0.000 0.894 212 E CA -0.454 55.956 56.400 0.016 0.000 0.746 212 E CB 1.430 31.139 29.700 0.016 0.000 1.129 212 E HN 0.147 nan 8.360 nan 0.000 0.416 213 R N 1.714 122.223 120.500 0.015 0.000 2.679 213 R HA -0.006 4.333 4.340 -0.002 0.000 0.268 213 R C 0.964 177.273 176.300 0.015 0.000 1.044 213 R CA 0.709 56.818 56.100 0.015 0.000 1.105 213 R CB 0.590 30.899 30.300 0.015 0.000 0.989 213 R HN 0.600 nan 8.270 nan 0.000 0.447 214 Q N 1.294 121.103 119.800 0.014 0.000 2.316 214 Q HA 0.190 4.529 4.340 -0.002 0.000 0.235 214 Q C -0.222 175.788 176.000 0.016 0.000 0.863 214 Q CA 0.193 56.004 55.803 0.014 0.000 0.939 214 Q CB 0.704 29.450 28.738 0.012 0.000 1.108 214 Q HN 0.451 nan 8.270 nan 0.000 0.522 215 L N 1.666 122.898 121.223 0.015 0.000 2.265 215 L HA 0.483 4.822 4.340 -0.002 0.000 0.289 215 L C -0.062 176.841 176.870 0.056 0.000 1.033 215 L CA -0.926 53.928 54.840 0.025 0.000 0.814 215 L CB 1.126 43.177 42.059 -0.015 0.000 1.203 215 L HN -0.009 nan 8.230 nan 0.000 0.423 216 A N 4.245 127.114 122.820 0.081 0.000 2.566 216 A HA 0.299 4.618 4.320 -0.002 0.000 0.245 216 A C 0.230 177.903 177.584 0.148 0.000 1.056 216 A CA -0.135 51.951 52.037 0.081 0.000 0.757 216 A CB 0.005 19.032 19.000 0.045 0.000 0.979 216 A HN 0.469 nan 8.150 nan 0.000 0.508 217 V N 3.383 123.348 119.914 0.086 0.000 2.834 217 V HA 0.267 4.386 4.120 -0.002 0.000 0.301 217 V C 0.901 177.015 176.094 0.035 0.000 1.066 217 V CA 0.058 62.413 62.300 0.091 0.000 1.052 217 V CB 1.401 33.251 31.823 0.045 0.000 1.021 217 V HN 0.992 nan 8.190 nan 0.000 0.480 218 K N 1.131 121.541 120.400 0.018 0.000 2.586 218 K HA 0.306 4.625 4.320 -0.002 0.000 0.198 218 K C 0.517 177.096 176.600 -0.035 0.000 1.170 218 K CA -0.082 56.171 56.287 -0.057 0.000 1.069 218 K CB 0.192 32.578 32.500 -0.189 0.000 0.944 218 K HN 0.762 nan 8.250 nan 0.000 0.572 219 N N 1.678 120.375 118.700 -0.004 0.000 2.690 219 N HA -0.226 4.513 4.740 -0.002 0.000 0.249 219 N C -1.041 174.463 175.510 -0.011 0.000 1.125 219 N CA 0.917 53.964 53.050 -0.006 0.000 0.794 219 N CB -0.539 37.940 38.487 -0.012 0.000 1.152 219 N HN 0.200 nan 8.380 nan 0.000 0.571 220 K N 1.660 122.052 120.400 -0.014 0.000 2.299 220 K HA 0.186 4.504 4.320 -0.002 0.000 0.268 220 K C -0.311 176.290 176.600 0.002 0.000 1.075 220 K CA -0.230 56.046 56.287 -0.018 0.000 0.936 220 K CB 1.195 33.666 32.500 -0.048 0.000 1.228 220 K HN 0.184 nan 8.250 nan 0.000 0.454 221 E N 2.359 122.559 120.200 0.000 0.000 2.265 221 E HA 0.215 4.564 4.350 -0.002 0.000 0.272 221 E C 0.268 176.871 176.600 0.005 0.000 1.067 221 E CA 0.198 56.600 56.400 0.003 0.000 0.900 221 E CB 0.363 30.064 29.700 0.002 0.000 1.017 221 E HN 0.780 nan 8.360 nan 0.000 0.431 222 G N 2.753 111.546 108.800 -0.011 0.000 2.362 222 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.517 222 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.517 222 G C -1.303 173.486 174.900 -0.186 0.000 1.256 222 G CA -0.541 44.542 45.100 -0.028 0.000 1.027 222 G HN 0.589 nan 8.290 nan 0.000 0.491 223 L N 0.426 121.491 121.223 -0.263 0.000 2.426 223 L HA 0.722 5.061 4.340 -0.002 0.000 0.271 223 L C 1.112 177.903 176.870 -0.131 0.000 1.169 223 L CA 0.761 55.393 54.840 -0.346 0.000 0.836 223 L CB 0.970 42.851 42.059 -0.297 0.000 1.112 223 L HN 0.744 nan 8.230 nan 0.000 0.465 224 E N 3.864 124.005 120.200 -0.099 0.000 2.684 224 E HA 0.302 4.650 4.350 -0.002 0.000 0.204 224 E C -0.147 176.427 176.600 -0.044 0.000 0.900 224 E CA 0.182 56.550 56.400 -0.053 0.000 1.481 224 E CB 0.400 30.071 29.700 -0.048 0.000 1.468 224 E HN 0.648 nan 8.360 nan 0.000 0.778 225 I N 2.019 122.570 120.570 -0.031 0.000 8.192 225 I HA -0.225 3.944 4.170 -0.002 0.000 0.126 225 I C 0.342 176.444 176.117 -0.025 0.000 1.847 225 I CA 0.019 61.304 61.300 -0.025 0.000 2.049 225 I CB -0.948 37.033 38.000 -0.031 0.000 3.776 225 I HN -0.000 nan 8.210 nan 0.000 0.173 226 V N 2.220 122.126 119.914 -0.013 0.000 3.707 226 V HA 0.812 4.931 4.120 -0.002 0.000 0.293 226 V C 0.333 176.419 176.094 -0.013 0.000 1.307 226 V CA -0.107 62.178 62.300 -0.025 0.000 0.971 226 V CB 2.160 33.962 31.823 -0.035 0.000 1.263 226 V HN 0.564 nan 8.190 nan 0.000 0.473 227 T N 1.518 116.064 114.554 -0.013 0.000 2.864 227 T HA 0.785 5.134 4.350 -0.002 0.000 0.299 227 T C 0.031 174.730 174.700 -0.002 0.000 1.011 227 T CA 0.349 62.445 62.100 -0.007 0.000 0.975 227 T CB 0.809 69.671 68.868 -0.011 0.000 0.962 227 T HN 1.260 nan 8.240 nan 0.000 0.448 228 A N 2.163 124.986 122.820 0.005 0.000 2.504 228 A HA 0.203 4.522 4.320 -0.002 0.000 0.242 228 A C 1.069 178.654 177.584 0.002 0.000 1.100 228 A CA -0.166 51.875 52.037 0.006 0.000 0.786 228 A CB -0.035 18.970 19.000 0.009 0.000 1.050 228 A HN 0.800 nan 8.150 nan 0.000 0.512 229 E N -0.205 119.996 120.200 0.001 0.000 2.506 229 E HA 0.093 4.441 4.350 -0.002 0.000 0.210 229 E C -0.399 176.199 176.600 -0.003 0.000 1.325 229 E CA 1.083 57.482 56.400 -0.002 0.000 1.273 229 E CB -0.568 29.131 29.700 -0.002 0.000 1.276 229 E HN 0.638 nan 8.360 nan 0.000 0.442 230 D N -3.942 116.456 120.400 -0.002 0.000 2.912 230 D HA 0.139 4.777 4.640 -0.002 0.000 0.297 230 D C 0.957 177.257 176.300 -0.001 0.000 1.636 230 D CA 0.257 54.256 54.000 -0.002 0.000 0.868 230 D CB -0.310 40.488 40.800 -0.003 0.000 1.484 230 D HN 0.115 nan 8.370 nan 0.000 0.423 231 G N 0.668 109.468 108.800 -0.000 0.000 2.383 231 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.229 231 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.229 231 G C 0.636 175.539 174.900 0.005 0.000 1.089 231 G CA 0.200 45.300 45.100 0.001 0.000 0.640 231 G HN 1.152 nan 8.290 nan 0.000 0.510 232 S N 0.895 116.601 115.700 0.010 0.000 2.584 232 S HA 0.631 5.099 4.470 -0.002 0.000 0.270 232 S C 0.253 174.863 174.600 0.017 0.000 1.346 232 S CA 0.441 58.652 58.200 0.019 0.000 1.018 232 S CB 1.703 64.919 63.200 0.026 0.000 0.899 232 S HN 0.522 nan 8.310 nan 0.000 0.542 233 K N 1.003 121.417 120.400 0.023 0.000 2.098 233 K HA 0.571 4.890 4.320 -0.002 0.000 0.244 233 K C -0.280 176.333 176.600 0.023 0.000 1.014 233 K CA -0.538 55.758 56.287 0.016 0.000 0.917 233 K CB 0.704 33.208 32.500 0.007 0.000 1.072 233 K HN 0.850 nan 8.250 nan 0.000 0.477 234 K N 0.047 120.455 120.400 0.014 0.000 2.589 234 K HA 0.316 4.635 4.320 -0.002 0.000 0.265 234 K C -0.893 175.710 176.600 0.005 0.000 0.935 234 K CA -0.776 55.520 56.287 0.015 0.000 0.850 234 K CB 0.558 33.070 32.500 0.020 0.000 1.372 234 K HN 0.548 nan 8.250 nan 0.000 0.420 235 I N -0.361 120.201 120.570 -0.014 0.000 2.519 235 I HA 0.416 4.584 4.170 -0.002 0.000 0.287 235 I C -0.560 175.540 176.117 -0.028 0.000 1.047 235 I CA -0.393 60.884 61.300 -0.039 0.000 1.381 235 I CB 1.043 38.990 38.000 -0.087 0.000 1.417 235 I HN 0.650 nan 8.210 nan 0.000 0.540 236 H N 6.631 125.620 119.070 -0.134 0.000 2.727 236 H HA 0.569 5.124 4.556 -0.002 0.000 0.330 236 H C -1.936 173.270 175.328 -0.203 0.000 0.986 236 H CA -0.668 55.300 56.048 -0.133 0.000 1.251 236 H CB 1.760 31.464 29.762 -0.097 0.000 1.493 236 H HN 0.531 nan 8.280 nan 0.000 0.515 237 L N 4.315 125.301 121.223 -0.395 0.000 2.346 237 L HA 0.385 4.723 4.340 -0.002 0.000 0.274 237 L C -0.007 176.695 176.870 -0.281 0.000 1.007 237 L CA -0.402 54.224 54.840 -0.358 0.000 0.818 237 L CB 1.935 43.714 42.059 -0.467 0.000 1.284 237 L HN 0.609 nan 8.230 nan 0.000 0.424 238 E N 3.968 124.084 120.200 -0.141 0.000 2.220 238 E HA 0.593 4.942 4.350 -0.002 0.000 0.256 238 E C -1.474 175.094 176.600 -0.053 0.000 0.881 238 E CA -0.395 55.964 56.400 -0.067 0.000 0.766 238 E CB 1.794 31.511 29.700 0.029 0.000 1.187 238 E HN 0.399 nan 8.360 nan 0.000 0.419 239 L N 2.630 123.817 121.223 -0.060 0.000 2.365 239 L HA 0.505 4.844 4.340 -0.002 0.000 0.273 239 L C -0.170 176.643 176.870 -0.094 0.000 1.000 239 L CA -0.981 53.822 54.840 -0.063 0.000 0.819 239 L CB 1.887 43.910 42.059 -0.061 0.000 1.284 239 L HN 0.218 nan 8.230 nan 0.000 0.418 240 K N 2.698 123.040 120.400 -0.096 0.000 2.267 240 K HA 0.496 4.815 4.320 -0.002 0.000 0.282 240 K C -0.966 175.532 176.600 -0.170 0.000 1.078 240 K CA -0.281 55.949 56.287 -0.096 0.000 0.903 240 K CB 2.095 34.558 32.500 -0.061 0.000 1.111 240 K HN 0.302 nan 8.250 nan 0.000 0.475 241 V N 2.773 122.580 119.914 -0.179 0.000 2.735 241 V HA 0.143 4.262 4.120 -0.002 0.000 0.310 241 V C -0.917 175.172 176.094 -0.008 0.000 1.061 241 V CA -0.895 61.256 62.300 -0.249 0.000 0.913 241 V CB 1.990 33.492 31.823 -0.536 0.000 1.005 241 V HN 0.768 nan 8.190 nan 0.000 0.428 242 D N 6.357 126.828 120.400 0.119 0.000 2.658 242 D HA 0.064 4.702 4.640 -0.002 0.000 0.230 242 D C -1.756 174.623 176.300 0.132 0.000 1.118 242 D CA -0.482 53.575 54.000 0.094 0.000 0.848 242 D CB 1.592 42.418 40.800 0.044 0.000 1.160 242 D HN 0.392 nan 8.370 nan 0.000 0.497 243 P HA -0.107 nan 4.420 nan 0.000 0.228 243 P C 0.198 177.607 177.300 0.182 0.000 1.151 243 P CA 1.022 64.178 63.100 0.094 0.000 0.770 243 P CB 0.045 31.780 31.700 0.058 0.000 0.786 244 H N -2.928 116.106 119.070 -0.059 0.000 2.553 244 H HA 0.080 4.634 4.556 -0.002 0.000 0.269 244 H C -0.088 175.116 175.328 -0.208 0.000 1.011 244 H CA -0.453 55.502 56.048 -0.155 0.000 1.150 244 H CB -0.226 29.387 29.762 -0.248 0.000 1.339 244 H HN 0.121 nan 8.280 nan 0.000 0.604 245 F N 1.276 121.320 119.950 0.155 0.000 2.385 245 F HA 0.404 4.929 4.527 -0.002 0.000 0.360 245 F C 0.471 176.330 175.800 0.097 0.000 1.122 245 F CA -0.859 57.219 58.000 0.130 0.000 1.090 245 F CB 0.783 39.881 39.000 0.163 0.000 1.150 245 F HN 0.017 nan 8.300 nan 0.000 0.472 246 A N 5.798 128.782 122.820 0.272 0.000 2.257 246 A HA 0.556 4.875 4.320 -0.002 0.000 0.289 246 A C -1.743 175.940 177.584 0.165 0.000 1.095 246 A CA -1.376 50.762 52.037 0.169 0.000 0.836 246 A CB 0.332 19.398 19.000 0.110 0.000 1.111 246 A HN 0.552 nan 8.150 nan 0.000 0.497 247 P HA -0.173 nan 4.420 nan 0.000 0.215 247 P C 1.056 178.411 177.300 0.092 0.000 1.153 247 P CA 2.050 65.208 63.100 0.097 0.000 0.853 247 P CB 0.021 31.765 31.700 0.073 0.000 0.788 248 K N -0.855 119.595 120.400 0.084 0.000 2.574 248 K HA -0.077 4.242 4.320 -0.002 0.000 0.193 248 K C 0.655 177.302 176.600 0.079 0.000 1.035 248 K CA 1.283 57.613 56.287 0.072 0.000 0.982 248 K CB -0.481 32.055 32.500 0.060 0.000 0.795 248 K HN 0.086 nan 8.250 nan 0.000 0.491 249 D N 0.742 121.209 120.400 0.112 0.000 2.379 249 D HA 0.050 4.689 4.640 -0.002 0.000 0.208 249 D C -0.177 176.139 176.300 0.026 0.000 1.065 249 D CA 0.187 54.260 54.000 0.123 0.000 0.848 249 D CB 0.700 41.680 40.800 0.301 0.000 0.949 249 D HN 0.022 nan 8.370 nan 0.000 0.509 250 V N 1.049 120.988 119.914 0.041 0.000 2.555 250 V HA 0.374 4.493 4.120 -0.002 0.000 0.302 250 V C -0.009 176.126 176.094 0.068 0.000 1.038 250 V CA -0.748 61.554 62.300 0.004 0.000 0.887 250 V CB 2.625 34.495 31.823 0.077 0.000 0.991 250 V HN -0.210 nan 8.190 nan 0.000 0.434 251 K N 2.914 123.385 120.400 0.118 0.000 2.443 251 K HA 0.741 5.059 4.320 -0.002 0.000 0.252 251 K C -1.629 175.213 176.600 0.403 0.000 0.933 251 K CA -0.656 55.771 56.287 0.233 0.000 0.792 251 K CB 2.713 35.339 32.500 0.209 0.000 1.185 251 K HN 0.445 nan 8.250 nan 0.000 0.425 252 V N 3.184 123.304 119.914 0.343 0.000 2.513 252 V HA 0.592 4.711 4.120 -0.002 0.000 0.299 252 V C -0.952 175.408 176.094 0.444 0.000 1.035 252 V CA -0.645 61.838 62.300 0.304 0.000 0.889 252 V CB 0.850 32.759 31.823 0.144 0.000 0.988 252 V HN 0.925 nan 8.190 nan 0.000 0.440 253 W N 3.415 124.795 121.300 0.133 0.000 3.074 253 W HA 0.896 5.555 4.660 -0.002 0.000 0.332 253 W C -1.044 175.587 176.519 0.187 0.000 1.253 253 W CA -1.028 56.388 57.345 0.119 0.000 1.180 253 W CB 1.399 30.911 29.460 0.086 0.000 1.445 253 W HN 0.727 nan 8.180 nan 0.000 0.573 254 A N 2.031 125.054 122.820 0.339 0.000 2.355 254 A HA 0.805 5.124 4.320 -0.002 0.000 0.324 254 A C -1.300 176.474 177.584 0.316 0.000 1.117 254 A CA -1.165 51.013 52.037 0.234 0.000 0.785 254 A CB 1.875 20.974 19.000 0.166 0.000 1.254 254 A HN 0.654 nan 8.150 nan 0.000 0.453 255 K N 1.588 122.152 120.400 0.275 0.000 2.626 255 K HA 0.487 4.806 4.320 -0.002 0.000 0.223 255 K C 0.782 177.463 176.600 0.135 0.000 0.992 255 K CA 0.560 56.992 56.287 0.241 0.000 1.024 255 K CB 0.485 33.176 32.500 0.319 0.000 1.225 255 K HN 1.724 nan 8.250 nan 0.000 0.498 256 G N 3.299 112.140 108.800 0.068 0.000 2.677 256 G HA2 -0.420 3.538 3.960 -0.002 0.000 0.321 256 G HA3 -0.420 3.538 3.960 -0.002 0.000 0.321 256 G C 0.230 175.109 174.900 -0.035 0.000 1.181 256 G CA 0.602 45.695 45.100 -0.012 0.000 0.965 256 G HN 0.723 nan 8.290 nan 0.000 0.548 257 N N 1.608 120.265 118.700 -0.071 0.000 2.321 257 N HA 0.240 4.979 4.740 -0.002 0.000 0.242 257 N C 0.002 175.459 175.510 -0.089 0.000 1.141 257 N CA 0.357 53.344 53.050 -0.105 0.000 0.864 257 N CB 0.460 38.860 38.487 -0.145 0.000 1.100 257 N HN 0.715 nan 8.380 nan 0.000 0.510 258 K N -0.001 120.380 120.400 -0.032 0.000 2.371 258 K HA 0.536 4.854 4.320 -0.002 0.000 0.251 258 K C -1.179 175.407 176.600 -0.023 0.000 0.934 258 K CA -0.824 55.443 56.287 -0.033 0.000 0.798 258 K CB 3.083 35.589 32.500 0.011 0.000 1.204 258 K HN -0.174 nan 8.250 nan 0.000 0.427 259 V N 3.151 122.978 119.914 -0.146 0.000 2.495 259 V HA 0.406 4.525 4.120 -0.002 0.000 0.298 259 V C -1.208 174.647 176.094 -0.398 0.000 1.031 259 V CA -0.861 61.354 62.300 -0.140 0.000 0.871 259 V CB 0.783 32.574 31.823 -0.054 0.000 0.988 259 V HN 0.618 nan 8.190 nan 0.000 0.432 260 Y N 2.594 122.555 120.300 -0.565 0.000 2.429 260 Y HA 0.747 5.296 4.550 -0.002 0.000 0.342 260 Y C -0.087 175.401 175.900 -0.686 0.000 1.004 260 Y CA -0.972 56.630 58.100 -0.830 0.000 1.075 260 Y CB 2.335 39.883 38.460 -1.520 0.000 1.214 260 Y HN 0.362 nan 8.280 nan 0.000 0.455 261 V N 2.412 122.220 119.914 -0.176 0.000 2.588 261 V HA 0.361 4.479 4.120 -0.002 0.000 0.304 261 V C -1.406 174.771 176.094 0.138 0.000 1.042 261 V CA -0.775 61.555 62.300 0.050 0.000 0.877 261 V CB 1.658 33.598 31.823 0.194 0.000 0.996 261 V HN 0.795 nan 8.190 nan 0.000 0.425 262 H N 2.415 121.447 119.070 -0.064 0.000 2.934 262 H HA 0.725 5.280 4.556 -0.002 0.000 0.340 262 H C -0.249 174.670 175.328 -0.683 0.000 1.008 262 H CA 0.089 55.912 56.048 -0.374 0.000 1.317 262 H CB 1.792 31.520 29.762 -0.056 0.000 1.670 262 H HN 0.867 nan 8.280 nan 0.000 0.516 263 G N 2.776 110.379 108.800 -1.995 0.000 2.495 263 G HA2 0.550 4.509 3.960 -0.002 0.000 0.318 263 G HA3 0.550 4.509 3.960 -0.002 0.000 0.318 263 G C -1.572 172.772 174.900 -0.927 0.000 1.257 263 G CA -0.660 43.574 45.100 -1.444 0.000 0.962 263 G HN 0.704 nan 8.290 nan 0.000 0.483 264 V N 0.986 120.751 119.914 -0.247 0.000 2.752 264 V HA 0.832 4.950 4.120 -0.002 0.000 0.302 264 V C -0.659 175.602 176.094 0.279 0.000 1.133 264 V CA 0.003 62.373 62.300 0.116 0.000 0.919 264 V CB 1.809 33.598 31.823 -0.057 0.000 1.026 264 V HN 1.131 nan 8.190 nan 0.000 0.429 281 E N 3.058 123.598 120.200 0.567 0.000 2.472 281 E HA 0.401 4.750 4.350 -0.002 0.000 0.290 281 E C -1.696 175.176 176.600 0.453 0.000 1.059 281 E CA -0.650 56.068 56.400 0.529 0.000 0.861 281 E CB 1.350 31.203 29.700 0.256 0.000 1.213 281 E HN 0.306 nan 8.360 nan 0.000 0.425 282 F N 1.573 121.563 119.950 0.067 0.000 2.643 282 F HA 0.718 5.243 4.527 -0.002 0.000 0.314 282 F C -1.999 173.923 175.800 0.204 0.000 1.096 282 F CA -0.904 57.148 58.000 0.086 0.000 0.953 282 F CB 1.562 40.550 39.000 -0.020 0.000 1.345 282 F HN 0.449 nan 8.300 nan 0.000 0.468 283 Y N 2.644 123.027 120.300 0.138 0.000 2.287 283 Y HA 0.409 4.958 4.550 -0.002 0.000 0.325 283 Y C -1.387 174.537 175.900 0.041 0.000 1.139 283 Y CA -1.010 57.132 58.100 0.069 0.000 1.167 283 Y CB 0.996 39.535 38.460 0.131 0.000 1.158 283 Y HN 0.612 nan 8.280 nan 0.000 0.434 284 K N 3.370 123.825 120.400 0.092 0.000 2.295 284 K HA 0.922 5.241 4.320 -0.002 0.000 0.239 284 K C -1.205 175.003 176.600 -0.654 0.000 0.991 284 K CA -0.847 55.267 56.287 -0.288 0.000 0.845 284 K CB 2.102 34.544 32.500 -0.096 0.000 1.197 284 K HN 0.627 nan 8.250 nan 0.000 0.441 285 A N 1.007 123.103 122.820 -1.206 0.000 2.604 285 A HA 0.791 5.109 4.320 -0.002 0.000 0.295 285 A C -1.834 174.612 177.584 -1.897 0.000 1.067 285 A CA -0.733 50.367 52.037 -1.561 0.000 0.683 285 A CB 0.920 18.672 19.000 -2.081 0.000 1.281 285 A HN 0.469 nan 8.150 nan 0.000 0.407 286 F N 0.101 119.504 119.950 -0.910 0.000 2.596 286 F HA 0.612 5.138 4.527 -0.002 0.000 0.311 286 F C -0.115 175.634 175.800 -0.086 0.000 1.116 286 F CA -0.768 56.997 58.000 -0.392 0.000 0.957 286 F CB 2.344 41.188 39.000 -0.260 0.000 1.250 286 F HN 0.524 nan 8.300 nan 0.000 0.444 287 V N 2.359 122.449 119.914 0.295 0.000 2.581 287 V HA 0.866 4.985 4.120 -0.002 0.000 0.303 287 V C -0.503 175.611 176.094 0.032 0.000 1.041 287 V CA -0.003 62.343 62.300 0.077 0.000 0.907 287 V CB 1.998 33.726 31.823 -0.159 0.000 0.994 287 V HN 0.958 nan 8.190 nan 0.000 0.442 288 T N 3.527 118.056 114.554 -0.041 0.000 2.864 288 T HA 0.634 4.983 4.350 -0.002 0.000 0.289 288 T C -2.506 172.151 174.700 -0.072 0.000 1.082 288 T CA -1.544 60.531 62.100 -0.041 0.000 1.009 288 T CB 2.176 71.015 68.868 -0.049 0.000 1.234 288 T HN 0.503 nan 8.240 nan 0.000 0.526 289 P HA 0.351 nan 4.420 nan 0.000 0.257 289 P C -0.160 177.078 177.300 -0.104 0.000 1.281 289 P CA 0.066 63.121 63.100 -0.075 0.000 0.826 289 P CB 0.370 32.038 31.700 -0.054 0.000 1.237 290 E N -1.086 119.040 120.200 -0.123 0.000 2.433 290 E HA 0.391 4.740 4.350 -0.002 0.000 0.273 290 E C -0.835 175.616 176.600 -0.249 0.000 0.950 290 E CA -1.201 55.089 56.400 -0.183 0.000 0.796 290 E CB 2.586 32.199 29.700 -0.145 0.000 1.330 290 E HN -0.300 nan 8.360 nan 0.000 0.455 291 V N 1.605 121.243 119.914 -0.459 0.000 2.583 291 V HA 0.129 4.248 4.120 -0.002 0.000 0.287 291 V C 0.013 175.885 176.094 -0.370 0.000 1.051 291 V CA -0.550 61.426 62.300 -0.540 0.000 1.010 291 V CB 1.101 32.296 31.823 -1.046 0.000 0.988 291 V HN 0.359 nan 8.190 nan 0.000 0.478 292 V N 3.253 123.112 119.914 -0.093 0.000 2.498 292 V HA 0.180 4.298 4.120 -0.002 0.000 0.279 292 V C 0.522 176.778 176.094 0.271 0.000 1.048 292 V CA -0.310 62.034 62.300 0.073 0.000 0.967 292 V CB 1.377 33.233 31.823 0.055 0.000 0.988 292 V HN 0.892 nan 8.190 nan 0.000 0.473 293 D N 3.952 124.548 120.400 0.326 0.000 2.619 293 D HA 0.314 4.952 4.640 -0.002 0.000 0.224 293 D C 1.234 177.603 176.300 0.115 0.000 1.133 293 D CA 0.363 54.538 54.000 0.291 0.000 1.017 293 D CB 0.984 41.884 40.800 0.167 0.000 1.077 293 D HN 0.650 nan 8.370 nan 0.000 0.503 294 A N 2.082 124.966 122.820 0.107 0.000 1.909 294 A HA -0.311 4.008 4.320 -0.002 0.000 0.221 294 A C 2.211 179.711 177.584 -0.140 0.000 1.223 294 A CA 2.547 54.578 52.037 -0.009 0.000 0.658 294 A CB -0.804 18.201 19.000 0.008 0.000 0.831 294 A HN 0.571 nan 8.150 nan 0.000 0.462 295 S N -1.194 114.316 115.700 -0.316 0.000 2.500 295 S HA -0.061 4.407 4.470 -0.002 0.000 0.239 295 S C 1.298 175.783 174.600 -0.192 0.000 0.989 295 S CA 1.294 59.296 58.200 -0.329 0.000 0.951 295 S CB -0.112 62.817 63.200 -0.452 0.000 0.759 295 S HN 0.507 nan 8.310 nan 0.000 0.523 296 K N 1.506 121.835 120.400 -0.117 0.000 2.387 296 K HA 0.220 4.539 4.320 -0.002 0.000 0.198 296 K C 0.057 176.627 176.600 -0.050 0.000 1.022 296 K CA 0.058 56.297 56.287 -0.080 0.000 1.128 296 K CB 0.039 32.507 32.500 -0.053 0.000 0.853 296 K HN 0.342 nan 8.250 nan 0.000 0.523 297 T N 2.467 116.994 114.554 -0.045 0.000 2.940 297 T HA 0.084 4.432 4.350 -0.002 0.000 0.309 297 T C 0.198 174.884 174.700 -0.023 0.000 1.056 297 T CA 0.389 62.475 62.100 -0.024 0.000 1.137 297 T CB 0.767 69.633 68.868 -0.004 0.000 0.976 297 T HN 0.111 nan 8.240 nan 0.000 0.547 298 Q N 0.413 120.199 119.800 -0.024 0.000 2.372 298 Q HA 0.664 5.002 4.340 -0.002 0.000 0.273 298 Q C -1.226 174.757 176.000 -0.028 0.000 1.078 298 Q CA -0.949 54.842 55.803 -0.020 0.000 0.806 298 Q CB 2.488 31.213 28.738 -0.021 0.000 1.332 298 Q HN 0.771 nan 8.270 nan 0.000 0.435 299 A N 2.141 124.953 122.820 -0.013 0.000 2.459 299 A HA 0.539 4.858 4.320 -0.002 0.000 0.296 299 A C -1.531 176.052 177.584 -0.002 0.000 1.039 299 A CA -0.771 51.256 52.037 -0.016 0.000 0.698 299 A CB 1.192 20.195 19.000 0.005 0.000 1.261 299 A HN 0.758 nan 8.150 nan 0.000 0.405 300 E N 2.962 123.155 120.200 -0.012 0.000 2.279 300 E HA 0.493 4.842 4.350 -0.002 0.000 0.252 300 E C -1.181 175.422 176.600 0.005 0.000 0.894 300 E CA -0.658 55.744 56.400 0.003 0.000 0.785 300 E CB 1.926 31.627 29.700 0.002 0.000 1.237 300 E HN 0.418 nan 8.360 nan 0.000 0.418 301 I N 4.132 124.715 120.570 0.022 0.000 2.321 301 I HA 0.480 4.649 4.170 -0.002 0.000 0.291 301 I C -1.229 174.908 176.117 0.034 0.000 0.998 301 I CA -0.974 60.342 61.300 0.027 0.000 1.227 301 I CB 1.330 39.359 38.000 0.048 0.000 1.368 301 I HN 0.562 nan 8.210 nan 0.000 0.466 302 V N 7.676 127.605 119.914 0.026 0.000 2.789 302 V HA 0.420 4.539 4.120 -0.002 0.000 0.300 302 V C -0.980 175.128 176.094 0.024 0.000 1.184 302 V CA -0.349 61.968 62.300 0.029 0.000 0.930 302 V CB 1.712 33.550 31.823 0.025 0.000 1.041 302 V HN 0.820 nan 8.190 nan 0.000 0.430 303 D N 4.626 125.044 120.400 0.029 0.000 2.809 303 D HA -0.142 4.497 4.640 -0.002 0.000 0.234 303 D C 1.089 177.399 176.300 0.018 0.000 1.111 303 D CA 1.889 55.903 54.000 0.023 0.000 0.726 303 D CB -1.268 39.542 40.800 0.016 0.000 1.089 303 D HN 1.892 nan 8.370 nan 0.000 0.436 304 G N -0.775 108.041 108.800 0.026 0.000 2.196 304 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.268 304 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.268 304 G C 0.159 175.051 174.900 -0.012 0.000 0.975 304 G CA 0.665 45.773 45.100 0.014 0.000 0.648 304 G HN 0.564 nan 8.290 nan 0.000 0.538 305 L N 0.794 122.012 121.223 -0.008 0.000 2.318 305 L HA 0.806 5.144 4.340 -0.002 0.000 0.277 305 L C 0.056 176.913 176.870 -0.021 0.000 1.008 305 L CA -0.816 54.012 54.840 -0.021 0.000 0.846 305 L CB 1.400 43.452 42.059 -0.011 0.000 1.220 305 L HN 0.267 nan 8.230 nan 0.000 0.423 306 M N 6.354 125.931 119.600 -0.039 0.000 2.180 306 M HA 0.586 5.064 4.480 -0.002 0.000 0.350 306 M C -1.235 175.026 176.300 -0.065 0.000 1.125 306 M CA -0.755 54.523 55.300 -0.035 0.000 1.031 306 M CB 1.326 33.912 32.600 -0.023 0.000 1.623 306 M HN 0.490 nan 8.290 nan 0.000 0.451 307 V N 5.206 125.070 119.914 -0.084 0.000 2.448 307 V HA 0.751 4.870 4.120 -0.002 0.000 0.295 307 V C -1.242 174.734 176.094 -0.196 0.000 1.025 307 V CA -0.483 61.711 62.300 -0.177 0.000 0.859 307 V CB 1.625 33.337 31.823 -0.185 0.000 0.988 307 V HN 0.682 nan 8.190 nan 0.000 0.431 308 V N 5.070 124.830 119.914 -0.256 0.000 2.581 308 V HA 0.672 4.790 4.120 -0.002 0.000 0.303 308 V C -0.092 175.850 176.094 -0.254 0.000 1.041 308 V CA -0.451 61.733 62.300 -0.193 0.000 0.907 308 V CB 1.623 33.366 31.823 -0.134 0.000 0.994 308 V HN 1.035 nan 8.190 nan 0.000 0.442 309 E N 2.082 122.188 120.200 -0.157 0.000 2.314 309 E HA 0.805 5.154 4.350 -0.002 0.000 0.272 309 E C -0.985 175.580 176.600 -0.058 0.000 0.884 309 E CA -0.747 55.584 56.400 -0.115 0.000 0.753 309 E CB 2.658 32.310 29.700 -0.080 0.000 1.213 309 E HN 0.877 nan 8.360 nan 0.000 0.432 310 A N 3.074 125.872 122.820 -0.037 0.000 2.547 310 A HA 0.596 4.915 4.320 -0.002 0.000 0.297 310 A C -2.802 174.790 177.584 0.013 0.000 1.056 310 A CA -1.390 50.641 52.037 -0.010 0.000 0.688 310 A CB 1.618 20.614 19.000 -0.006 0.000 1.282 310 A HN 0.312 nan 8.150 nan 0.000 0.400 311 P HA 0.437 nan 4.420 nan 0.000 0.271 311 P C -0.832 176.536 177.300 0.113 0.000 1.218 311 P CA 0.114 63.250 63.100 0.060 0.000 0.780 311 P CB 0.816 32.547 31.700 0.052 0.000 0.901 312 L N 3.183 124.473 121.223 0.113 0.000 2.333 312 L HA 0.651 4.989 4.340 -0.002 0.000 0.269 312 L C 0.068 177.068 176.870 0.217 0.000 1.010 312 L CA -0.960 53.948 54.840 0.114 0.000 0.818 312 L CB 1.327 43.395 42.059 0.016 0.000 1.306 312 L HN 0.431 nan 8.230 nan 0.000 0.430 313 F N 0.251 120.200 119.950 -0.001 0.000 2.662 313 F HA 0.779 5.305 4.527 -0.003 0.000 0.312 313 F C -1.077 174.725 175.800 0.004 0.000 1.113 313 F CA -1.094 56.906 58.000 0.001 0.000 0.951 313 F CB 1.465 40.467 39.000 0.003 0.000 1.344 313 F HN 0.409 nan 8.300 nan 0.000 0.462 314 K N 0.000 120.449 120.400 0.082 0.000 2.780 314 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 314 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 314 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543