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 1rrp_1_D DATA FIRST_RESID 17 DATA SEQUENCE HFEPVVPLPD KIEVKTGEED EEEFFCNRAK LFRFDVESKE WKERGIGNVK DATA SEQUENCE ILRHKTSGKI RLLMRREQVL KICANHYISP DMKLTPNAGS DRSFVWHALD DATA SEQUENCE YADELPKPEQ LAIRFKTPEE AALFKCKFEE AQSI 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.131 175.328 -0.328 0.000 0.993 17 H CA 0.000 55.821 56.048 -0.378 0.000 1.023 17 H CB 0.000 29.662 29.762 -0.167 0.000 1.292 18 F N 1.647 121.499 119.950 -0.164 0.000 2.450 18 F HA 0.567 5.094 4.527 -0.000 0.000 0.361 18 F C 0.566 176.183 175.800 -0.305 0.000 1.092 18 F CA -0.933 56.928 58.000 -0.231 0.000 1.105 18 F CB 0.546 39.496 39.000 -0.082 0.000 1.458 18 F HN 0.475 nan 8.300 nan 0.000 0.496 19 E N 0.457 120.702 120.200 0.076 0.000 2.171 19 E HA 0.452 4.802 4.350 -0.001 0.000 0.271 19 E C -2.560 174.070 176.600 0.050 0.000 0.916 19 E CA -2.182 54.225 56.400 0.012 0.000 0.774 19 E CB 0.895 30.587 29.700 -0.013 0.000 1.128 19 E HN 0.170 nan 8.360 nan 0.000 0.403 20 P HA 0.020 nan 4.420 nan 0.000 0.270 20 P C -0.802 176.512 177.300 0.024 0.000 1.221 20 P CA -0.141 62.988 63.100 0.049 0.000 0.788 20 P CB 0.435 32.165 31.700 0.050 0.000 0.904 21 V N -1.168 118.755 119.914 0.016 0.000 2.656 21 V HA 0.642 4.762 4.120 -0.001 0.000 0.312 21 V C -0.380 175.716 176.094 0.004 0.000 1.181 21 V CA -0.521 61.780 62.300 0.002 0.000 1.250 21 V CB 0.428 32.244 31.823 -0.012 0.000 1.468 21 V HN 0.411 nan 8.190 nan 0.000 0.651 22 V N 1.073 120.993 119.914 0.010 0.000 2.989 22 V HA 0.400 4.519 4.120 -0.001 0.000 0.259 22 V C -2.619 173.483 176.094 0.013 0.000 1.813 22 V CA -0.594 61.712 62.300 0.009 0.000 0.939 22 V CB 2.600 34.428 31.823 0.009 0.000 1.361 22 V HN 0.657 nan 8.190 nan 0.000 0.454 23 P HA 0.271 nan 4.420 nan 0.000 0.271 23 P C -0.484 176.824 177.300 0.014 0.000 1.226 23 P CA -0.273 62.835 63.100 0.013 0.000 0.765 23 P CB 0.956 32.663 31.700 0.011 0.000 0.835 24 L N 6.904 128.137 121.223 0.017 0.000 2.700 24 L HA 0.119 4.459 4.340 -0.001 0.000 0.272 24 L C -2.065 174.814 176.870 0.014 0.000 1.176 24 L CA -0.971 53.879 54.840 0.017 0.000 0.961 24 L CB -1.165 40.905 42.059 0.019 0.000 1.249 24 L HN 0.305 nan 8.230 nan 0.000 0.487 25 P HA 0.164 nan 4.420 nan 0.000 0.271 25 P C -1.054 176.253 177.300 0.012 0.000 1.218 25 P CA -0.272 62.835 63.100 0.012 0.000 0.780 25 P CB 0.450 32.157 31.700 0.011 0.000 0.901 26 D N 1.190 121.597 120.400 0.011 0.000 2.341 26 D HA 0.118 4.757 4.640 -0.001 0.000 0.245 26 D C 0.443 176.749 176.300 0.010 0.000 1.106 26 D CA -0.016 53.991 54.000 0.011 0.000 0.905 26 D CB 0.510 41.316 40.800 0.010 0.000 1.202 26 D HN 0.158 nan 8.370 nan 0.000 0.426 27 K N 1.029 121.435 120.400 0.010 0.000 2.285 27 K HA 0.159 4.478 4.320 -0.001 0.000 0.255 27 K C 0.006 176.612 176.600 0.010 0.000 1.000 27 K CA -0.176 56.116 56.287 0.009 0.000 0.887 27 K CB 0.524 33.029 32.500 0.009 0.000 0.997 27 K HN 0.322 nan 8.250 nan 0.000 0.510 28 I N 0.394 120.970 120.570 0.010 0.000 3.294 28 I HA 0.191 4.360 4.170 -0.001 0.000 0.311 28 I C -0.062 176.061 176.117 0.010 0.000 1.111 28 I CA -0.779 60.527 61.300 0.010 0.000 0.976 28 I CB 1.413 39.419 38.000 0.010 0.000 1.260 28 I HN 0.600 nan 8.210 nan 0.000 0.474 29 E N 2.076 122.283 120.200 0.011 0.000 2.044 29 E HA 0.313 4.662 4.350 -0.001 0.000 0.282 29 E C -0.423 176.183 176.600 0.010 0.000 1.031 29 E CA -0.526 55.881 56.400 0.011 0.000 0.824 29 E CB 0.839 30.546 29.700 0.012 0.000 1.076 29 E HN 0.437 nan 8.360 nan 0.000 0.395 30 V N 3.556 123.475 119.914 0.009 0.000 2.529 30 V HA -0.046 4.073 4.120 -0.001 0.000 0.249 30 V C 1.033 177.132 176.094 0.009 0.000 1.021 30 V CA -0.133 62.172 62.300 0.008 0.000 1.203 30 V CB -0.359 31.468 31.823 0.007 0.000 1.136 30 V HN 0.608 nan 8.190 nan 0.000 0.474 31 K N 3.401 123.806 120.400 0.010 0.000 1.993 31 K HA 0.082 4.401 4.320 -0.001 0.000 0.220 31 K C 1.609 178.213 176.600 0.008 0.000 1.014 31 K CA 1.920 58.213 56.287 0.010 0.000 1.028 31 K CB -0.542 31.966 32.500 0.012 0.000 0.862 31 K HN 0.993 nan 8.250 nan 0.000 0.446 32 T N -4.150 110.408 114.554 0.007 0.000 5.268 32 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 32 T C 0.750 175.452 174.700 0.003 0.000 2.220 32 T CA 1.429 63.533 62.100 0.005 0.000 3.810 32 T CB -1.822 67.049 68.868 0.005 0.000 0.148 32 T HN 0.784 nan 8.240 nan 0.000 0.666 33 G N 1.502 110.304 108.800 0.004 0.000 2.249 33 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.273 33 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.273 33 G C 0.537 175.428 174.900 -0.014 0.000 0.995 33 G CA 1.746 46.846 45.100 0.000 0.000 0.671 33 G HN 0.679 nan 8.290 nan 0.000 0.539 34 E N 1.079 121.272 120.200 -0.011 0.000 2.086 34 E HA 0.044 4.393 4.350 -0.001 0.000 0.223 34 E C 1.786 178.367 176.600 -0.032 0.000 0.881 34 E CA 0.658 57.050 56.400 -0.014 0.000 1.137 34 E CB -0.600 29.101 29.700 0.001 0.000 0.985 34 E HN 0.730 nan 8.360 nan 0.000 0.559 35 E N 1.158 121.347 120.200 -0.018 0.000 3.874 35 E HA -0.326 4.024 4.350 -0.001 0.000 0.293 35 E C 0.084 176.648 176.600 -0.061 0.000 1.588 35 E CA 1.523 57.910 56.400 -0.022 0.000 2.405 35 E CB -1.075 28.619 29.700 -0.010 0.000 2.019 35 E HN 0.323 nan 8.360 nan 0.000 0.400 36 D N 0.833 121.200 120.400 -0.055 0.000 2.955 36 D HA -0.214 4.426 4.640 -0.001 0.000 0.224 36 D C -0.148 176.039 176.300 -0.189 0.000 1.183 36 D CA 2.059 55.995 54.000 -0.107 0.000 0.765 36 D CB -0.770 39.912 40.800 -0.196 0.000 1.073 36 D HN 0.451 nan 8.370 nan 0.000 0.411 37 E N -1.140 119.015 120.200 -0.076 0.000 2.437 37 E HA 0.435 4.785 4.350 -0.001 0.000 0.280 37 E C -0.671 175.948 176.600 0.032 0.000 1.044 37 E CA -0.983 55.407 56.400 -0.017 0.000 0.826 37 E CB 1.936 31.611 29.700 -0.041 0.000 1.358 37 E HN 0.186 nan 8.360 nan 0.000 0.459 38 E N 0.359 120.602 120.200 0.073 0.000 2.292 38 E HA 0.328 4.677 4.350 -0.001 0.000 0.272 38 E C -1.070 175.600 176.600 0.116 0.000 0.881 38 E CA -0.836 55.607 56.400 0.073 0.000 0.754 38 E CB 1.707 31.440 29.700 0.055 0.000 1.201 38 E HN 0.320 nan 8.360 nan 0.000 0.425 39 E N 2.134 122.395 120.200 0.102 0.000 1.909 39 E HA -0.029 4.321 4.350 -0.001 0.000 0.253 39 E C -0.317 176.404 176.600 0.201 0.000 1.268 39 E CA -0.110 56.381 56.400 0.151 0.000 0.999 39 E CB -0.155 29.611 29.700 0.110 0.000 1.072 39 E HN 0.452 nan 8.360 nan 0.000 0.428 40 F N 2.865 122.875 119.950 0.099 0.000 2.583 40 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 40 F C 0.089 176.014 175.800 0.208 0.000 1.131 40 F CA 0.605 58.669 58.000 0.106 0.000 1.467 40 F CB 0.118 39.162 39.000 0.074 0.000 1.097 40 F HN 0.346 nan 8.300 nan 0.000 0.586 41 F N -0.870 119.234 119.950 0.257 0.000 2.767 41 F HA 0.367 4.894 4.527 -0.001 0.000 0.317 41 F C -1.799 174.101 175.800 0.168 0.000 1.119 41 F CA -1.812 56.304 58.000 0.192 0.000 0.971 41 F CB 0.362 39.484 39.000 0.203 0.000 1.251 41 F HN -0.227 nan 8.300 nan 0.000 0.450 42 C N 6.780 126.030 119.300 -0.082 0.000 3.080 42 C HA 0.645 5.104 4.460 -0.001 0.000 0.388 42 C C -2.229 172.690 174.990 -0.119 0.000 1.079 42 C CA -0.358 58.724 59.018 0.106 0.000 1.289 42 C CB 0.024 27.819 27.740 0.090 0.000 1.702 42 C HN 0.939 nan 8.230 nan 0.000 0.516 43 N N 2.939 121.712 118.700 0.121 0.000 2.262 43 N HA 0.662 5.402 4.740 -0.001 0.000 0.295 43 N C -0.762 174.911 175.510 0.272 0.000 1.161 43 N CA -0.415 52.703 53.050 0.113 0.000 0.767 43 N CB 2.325 40.861 38.487 0.081 0.000 1.499 43 N HN 0.920 nan 8.380 nan 0.000 0.476 44 R N 1.265 121.878 120.500 0.189 0.000 2.410 44 R HA 0.869 5.208 4.340 -0.001 0.000 0.288 44 R C -0.665 175.753 176.300 0.198 0.000 1.051 44 R CA -0.429 55.767 56.100 0.159 0.000 1.021 44 R CB 0.993 31.346 30.300 0.087 0.000 1.032 44 R HN 0.502 nan 8.270 nan 0.000 0.481 45 A N 1.623 124.492 122.820 0.082 0.000 2.515 45 A HA 0.601 4.920 4.320 -0.001 0.000 0.299 45 A C -1.494 176.017 177.584 -0.122 0.000 1.179 45 A CA -1.016 50.977 52.037 -0.075 0.000 0.656 45 A CB 1.289 20.029 19.000 -0.433 0.000 1.306 45 A HN 0.716 nan 8.150 nan 0.000 0.459 46 K N 0.092 120.385 120.400 -0.177 0.000 2.292 46 K HA 0.644 4.964 4.320 -0.001 0.000 0.257 46 K C -1.755 174.748 176.600 -0.161 0.000 0.940 46 K CA -0.563 55.625 56.287 -0.166 0.000 0.811 46 K CB 1.477 33.908 32.500 -0.114 0.000 1.120 46 K HN 0.574 nan 8.250 nan 0.000 0.428 47 L N 4.557 125.616 121.223 -0.273 0.000 2.325 47 L HA 0.597 4.936 4.340 -0.001 0.000 0.278 47 L C -1.669 174.966 176.870 -0.391 0.000 1.023 47 L CA -0.118 54.629 54.840 -0.154 0.000 0.811 47 L CB 0.851 42.876 42.059 -0.056 0.000 1.249 47 L HN 0.532 nan 8.230 nan 0.000 0.431 48 F N 3.927 123.819 119.950 -0.097 0.000 2.556 48 F HA 0.609 5.136 4.527 -0.001 0.000 0.314 48 F C -0.017 175.905 175.800 0.203 0.000 1.106 48 F CA -0.691 57.293 58.000 -0.026 0.000 0.911 48 F CB 1.529 40.368 39.000 -0.267 0.000 1.190 48 F HN 0.326 nan 8.300 nan 0.000 0.448 49 R N 2.718 123.517 120.500 0.498 0.000 2.514 49 R HA 0.449 4.788 4.340 -0.001 0.000 0.301 49 R C -1.235 175.315 176.300 0.418 0.000 0.962 49 R CA -0.644 55.725 56.100 0.448 0.000 0.882 49 R CB 1.445 31.850 30.300 0.176 0.000 1.143 49 R HN 0.674 nan 8.270 nan 0.000 0.452 50 F N 1.834 121.681 119.950 -0.172 0.000 2.403 50 F HA 0.036 4.563 4.527 -0.001 0.000 0.320 50 F C 1.224 176.828 175.800 -0.327 0.000 1.176 50 F CA 0.386 57.926 58.000 -0.766 0.000 1.206 50 F CB 1.017 39.309 39.000 -1.181 0.000 1.235 50 F HN 0.663 nan 8.300 nan 0.000 0.565 51 D N 0.599 120.505 120.400 -0.823 0.000 2.490 51 D HA 0.011 4.650 4.640 -0.001 0.000 0.244 51 D C 1.547 177.797 176.300 -0.083 0.000 0.979 51 D CA 1.726 55.512 54.000 -0.356 0.000 0.924 51 D CB 0.297 40.859 40.800 -0.397 0.000 1.075 51 D HN 0.428 nan 8.370 nan 0.000 0.488 52 V N 0.115 120.063 119.914 0.057 0.000 0.456 52 V HA -0.444 3.675 4.120 -0.001 0.000 0.092 52 V C 1.930 178.048 176.094 0.040 0.000 2.503 52 V CA 2.399 64.831 62.300 0.220 0.000 3.694 52 V CB -1.515 30.388 31.823 0.134 0.000 0.970 52 V HN 0.362 nan 8.190 nan 0.000 1.019 53 E N 0.994 121.183 120.200 -0.018 0.000 2.233 53 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 53 E C 1.649 178.224 176.600 -0.041 0.000 1.004 53 E CA 2.390 58.771 56.400 -0.032 0.000 0.819 53 E CB -0.045 29.628 29.700 -0.045 0.000 0.738 53 E HN 1.028 nan 8.360 nan 0.000 0.478 54 S N -2.062 113.595 115.700 -0.073 0.000 3.385 54 S HA 0.352 4.822 4.470 -0.001 0.000 0.176 54 S C 1.074 175.635 174.600 -0.065 0.000 0.851 54 S CA 0.072 58.227 58.200 -0.075 0.000 1.039 54 S CB 0.485 63.620 63.200 -0.108 0.000 1.241 54 S HN 0.111 nan 8.310 nan 0.000 0.859 55 K N 0.822 121.119 120.400 -0.172 0.000 1.999 55 K HA 0.047 4.366 4.320 -0.001 0.000 0.135 55 K C -1.008 175.340 176.600 -0.420 0.000 1.975 55 K CA 0.193 56.408 56.287 -0.121 0.000 0.980 55 K CB -0.074 32.450 32.500 0.039 0.000 2.013 55 K HN 0.702 nan 8.250 nan 0.000 0.408 56 E N 0.106 120.040 120.200 -0.444 0.000 2.343 56 E HA 0.100 4.450 4.350 -0.001 0.000 0.269 56 E C -0.913 175.334 176.600 -0.589 0.000 1.047 56 E CA -0.742 55.448 56.400 -0.351 0.000 0.874 56 E CB 0.641 30.248 29.700 -0.155 0.000 1.033 56 E HN 0.097 nan 8.360 nan 0.000 0.409 57 W N 1.777 122.869 121.300 -0.347 0.000 2.315 57 W HA 0.259 4.918 4.660 -0.000 0.000 0.316 57 W C 0.163 176.649 176.519 -0.056 0.000 1.211 57 W CA -0.519 56.691 57.345 -0.224 0.000 1.201 57 W CB 1.306 30.742 29.460 -0.040 0.000 1.184 57 W HN 0.314 nan 8.180 nan 0.000 0.544 58 K N 2.407 123.017 120.400 0.351 0.000 2.259 58 K HA 0.176 4.495 4.320 -0.001 0.000 0.252 58 K C -0.677 176.019 176.600 0.161 0.000 0.936 58 K CA -1.080 55.326 56.287 0.199 0.000 0.810 58 K CB 2.001 34.529 32.500 0.046 0.000 1.143 58 K HN 0.405 nan 8.250 nan 0.000 0.427 59 E N 2.140 122.320 120.200 -0.032 0.000 2.328 59 E HA -0.071 4.278 4.350 -0.001 0.000 0.265 59 E C 0.551 177.001 176.600 -0.250 0.000 1.057 59 E CA 0.101 56.274 56.400 -0.379 0.000 0.916 59 E CB 0.571 30.090 29.700 -0.302 0.000 0.993 59 E HN 0.342 nan 8.360 nan 0.000 0.446 60 R N 3.125 123.445 120.500 -0.300 0.000 2.206 60 R HA 0.283 4.622 4.340 -0.001 0.000 0.198 60 R C -0.102 176.107 176.300 -0.151 0.000 0.986 60 R CA 0.968 56.982 56.100 -0.143 0.000 1.029 60 R CB 0.800 31.067 30.300 -0.054 0.000 0.966 60 R HN 0.568 nan 8.270 nan 0.000 0.487 61 G N -0.719 107.943 108.800 -0.231 0.000 2.355 61 G HA2 0.373 4.333 3.960 -0.001 0.000 0.296 61 G HA3 0.373 4.333 3.960 -0.001 0.000 0.296 61 G C -2.088 172.706 174.900 -0.177 0.000 1.507 61 G CA -0.584 44.418 45.100 -0.163 0.000 0.823 61 G HN 0.053 nan 8.290 nan 0.000 0.569 62 I N 0.938 121.439 120.570 -0.114 0.000 2.478 62 I HA 0.859 5.028 4.170 -0.001 0.000 0.287 62 I C 0.405 176.497 176.117 -0.042 0.000 1.042 62 I CA 0.843 62.089 61.300 -0.089 0.000 1.067 62 I CB 1.510 39.459 38.000 -0.084 0.000 1.233 62 I HN 1.650 nan 8.210 nan 0.000 0.431 63 G N 5.507 114.296 108.800 -0.020 0.000 2.452 63 G HA2 0.088 4.048 3.960 -0.001 0.000 0.224 63 G HA3 0.088 4.048 3.960 -0.001 0.000 0.224 63 G C -1.593 173.335 174.900 0.046 0.000 1.208 63 G CA -0.829 44.278 45.100 0.011 0.000 0.946 63 G HN 0.437 nan 8.290 nan 0.000 0.481 64 N N 1.361 120.101 118.700 0.067 0.000 2.437 64 N HA 0.449 5.189 4.740 -0.001 0.000 0.259 64 N C 0.194 175.798 175.510 0.157 0.000 0.983 64 N CA -0.119 53.002 53.050 0.118 0.000 0.937 64 N CB 1.896 40.445 38.487 0.104 0.000 1.122 64 N HN 0.806 nan 8.380 nan 0.000 0.499 65 V N 0.251 120.306 119.914 0.235 0.000 2.455 65 V HA 0.416 4.535 4.120 -0.001 0.000 0.273 65 V C 0.376 176.711 176.094 0.401 0.000 1.045 65 V CA -0.396 62.067 62.300 0.271 0.000 0.976 65 V CB 0.128 32.103 31.823 0.253 0.000 0.993 65 V HN 0.383 nan 8.190 nan 0.000 0.475 66 K N 4.705 125.285 120.400 0.299 0.000 2.238 66 K HA 0.765 5.084 4.320 -0.001 0.000 0.239 66 K C -0.947 175.810 176.600 0.262 0.000 0.987 66 K CA -0.866 55.612 56.287 0.319 0.000 0.857 66 K CB 2.636 35.254 32.500 0.197 0.000 1.154 66 K HN 0.670 nan 8.250 nan 0.000 0.439 67 I N 3.565 124.296 120.570 0.268 0.000 2.521 67 I HA 0.231 4.401 4.170 -0.001 0.000 0.277 67 I C -1.003 175.209 176.117 0.159 0.000 1.054 67 I CA -0.540 60.848 61.300 0.147 0.000 1.117 67 I CB 0.662 38.704 38.000 0.069 0.000 1.217 67 I HN 0.270 nan 8.210 nan 0.000 0.469 68 L N 5.979 127.262 121.223 0.101 0.000 2.295 68 L HA 0.625 4.964 4.340 -0.001 0.000 0.285 68 L C 0.063 176.997 176.870 0.106 0.000 1.035 68 L CA -0.849 54.058 54.840 0.111 0.000 0.806 68 L CB 1.264 43.361 42.059 0.063 0.000 1.214 68 L HN 0.613 nan 8.230 nan 0.000 0.426 69 R N 0.816 121.413 120.500 0.162 0.000 2.393 69 R HA 0.404 4.743 4.340 -0.001 0.000 0.310 69 R C -0.175 176.237 176.300 0.186 0.000 0.968 69 R CA -0.686 55.520 56.100 0.177 0.000 0.867 69 R CB 0.883 31.324 30.300 0.235 0.000 1.124 69 R HN 0.491 nan 8.270 nan 0.000 0.450 70 H N 2.818 121.951 119.070 0.106 0.000 2.897 70 H HA 0.029 4.585 4.556 -0.001 0.000 0.347 70 H C 0.082 175.453 175.328 0.072 0.000 1.068 70 H CA 0.640 56.741 56.048 0.089 0.000 1.426 70 H CB 1.131 30.948 29.762 0.092 0.000 1.410 70 H HN 0.731 nan 8.280 nan 0.000 0.597 71 K N 2.022 122.693 120.400 0.452 0.000 2.057 71 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 71 K C 1.671 178.381 176.600 0.184 0.000 1.050 71 K CA 1.730 58.169 56.287 0.254 0.000 0.935 71 K CB 0.246 32.858 32.500 0.188 0.000 0.715 71 K HN 0.526 nan 8.250 nan 0.000 0.439 72 T N 0.442 115.095 114.554 0.166 0.000 3.139 72 T HA -0.110 4.240 4.350 -0.001 0.000 0.226 72 T C 2.028 176.580 174.700 -0.246 0.000 1.010 72 T CA 1.215 63.238 62.100 -0.128 0.000 1.487 72 T CB -0.488 68.241 68.868 -0.232 0.000 1.204 72 T HN 0.319 nan 8.240 nan 0.000 0.437 73 S N 1.142 116.488 115.700 -0.590 0.000 2.400 73 S HA -0.079 4.391 4.470 -0.001 0.000 0.234 73 S C 1.963 176.498 174.600 -0.109 0.000 1.049 73 S CA 1.830 59.833 58.200 -0.329 0.000 1.039 73 S CB -1.307 61.682 63.200 -0.352 0.000 0.856 73 S HN 1.306 nan 8.310 nan 0.000 0.465 74 G N 0.765 109.569 108.800 0.006 0.000 2.143 74 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 74 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 74 G C -0.110 174.851 174.900 0.103 0.000 0.991 74 G CA 0.325 45.477 45.100 0.086 0.000 0.689 74 G HN 0.656 nan 8.290 nan 0.000 0.522 75 K N 0.565 121.060 120.400 0.159 0.000 2.292 75 K HA 0.413 4.732 4.320 -0.001 0.000 0.290 75 K C 0.802 177.568 176.600 0.277 0.000 1.083 75 K CA -0.357 56.030 56.287 0.166 0.000 0.918 75 K CB 0.700 33.270 32.500 0.116 0.000 1.089 75 K HN 0.371 nan 8.250 nan 0.000 0.473 76 I N 5.048 125.719 120.570 0.168 0.000 2.471 76 I HA 0.091 4.261 4.170 -0.001 0.000 0.286 76 I C 0.733 176.942 176.117 0.153 0.000 1.079 76 I CA -0.105 61.252 61.300 0.096 0.000 1.398 76 I CB 0.275 38.224 38.000 -0.085 0.000 1.403 76 I HN 0.564 nan 8.210 nan 0.000 0.530 77 R N 6.135 126.669 120.500 0.056 0.000 2.930 77 R HA 0.805 5.144 4.340 -0.001 0.000 0.257 77 R C -1.438 174.837 176.300 -0.041 0.000 1.107 77 R CA -1.042 55.025 56.100 -0.055 0.000 0.999 77 R CB 1.692 31.798 30.300 -0.323 0.000 1.209 77 R HN 0.567 nan 8.270 nan 0.000 0.486 78 L N 2.305 123.477 121.223 -0.086 0.000 2.353 78 L HA 0.446 4.786 4.340 -0.001 0.000 0.270 78 L C -1.592 175.202 176.870 -0.128 0.000 1.003 78 L CA -1.151 53.658 54.840 -0.052 0.000 0.862 78 L CB 1.431 43.503 42.059 0.022 0.000 1.221 78 L HN 0.601 nan 8.230 nan 0.000 0.430 79 L N 5.577 126.784 121.223 -0.027 0.000 2.287 79 L HA 0.578 4.917 4.340 -0.001 0.000 0.287 79 L C -0.516 176.379 176.870 0.042 0.000 1.022 79 L CA 0.106 54.935 54.840 -0.018 0.000 0.814 79 L CB 1.481 43.534 42.059 -0.010 0.000 1.217 79 L HN 0.740 nan 8.230 nan 0.000 0.420 80 M N 5.440 125.062 119.600 0.037 0.000 2.528 80 M HA 0.598 5.077 4.480 -0.001 0.000 0.321 80 M C -1.031 175.290 176.300 0.034 0.000 1.153 80 M CA -0.526 54.810 55.300 0.060 0.000 0.951 80 M CB 1.598 34.243 32.600 0.075 0.000 1.705 80 M HN 0.714 nan 8.290 nan 0.000 0.451 81 R N 2.196 122.716 120.500 0.033 0.000 2.808 81 R HA 0.618 4.957 4.340 -0.001 0.000 0.272 81 R C -1.437 174.867 176.300 0.007 0.000 0.995 81 R CA -0.777 55.333 56.100 0.016 0.000 0.917 81 R CB 2.125 32.436 30.300 0.018 0.000 1.217 81 R HN 0.789 nan 8.270 nan 0.000 0.471 82 R N 1.519 122.015 120.500 -0.006 0.000 2.368 82 R HA 0.167 4.506 4.340 -0.001 0.000 0.302 82 R C -0.202 176.092 176.300 -0.009 0.000 1.002 82 R CA -0.672 55.419 56.100 -0.015 0.000 0.929 82 R CB 1.427 31.711 30.300 -0.026 0.000 1.073 82 R HN 0.661 nan 8.270 nan 0.000 0.464 83 E N 2.688 122.882 120.200 -0.009 0.000 2.416 83 E HA -0.080 4.270 4.350 -0.001 0.000 0.254 83 E C -0.112 176.483 176.600 -0.008 0.000 1.241 83 E CA -0.465 55.932 56.400 -0.005 0.000 0.969 83 E CB 0.500 30.198 29.700 -0.004 0.000 0.999 83 E HN 0.608 nan 8.360 nan 0.000 0.481 84 Q N -1.777 118.020 119.800 -0.005 0.000 2.117 84 Q HA -0.308 4.031 4.340 -0.001 0.000 0.177 84 Q C 1.467 177.463 176.000 -0.006 0.000 2.920 84 Q CA 1.962 57.762 55.803 -0.006 0.000 0.193 84 Q CB -1.630 27.102 28.738 -0.009 0.000 0.212 84 Q HN 0.528 nan 8.270 nan 0.000 0.373 85 V N 1.017 120.926 119.914 -0.009 0.000 2.992 85 V HA 0.170 4.290 4.120 -0.001 0.000 0.250 85 V C 0.475 176.565 176.094 -0.008 0.000 1.090 85 V CA 1.303 63.597 62.300 -0.009 0.000 1.101 85 V CB -0.089 31.727 31.823 -0.012 0.000 0.743 85 V HN 0.367 nan 8.190 nan 0.000 0.468 86 L N 1.673 122.892 121.223 -0.007 0.000 3.177 86 L HA -0.145 4.195 4.340 -0.001 0.000 0.640 86 L C -0.563 176.303 176.870 -0.008 0.000 1.018 86 L CA 0.633 55.470 54.840 -0.004 0.000 1.288 86 L CB -1.097 40.961 42.059 -0.001 0.000 1.594 86 L HN 0.333 nan 8.230 nan 0.000 0.796 87 K N 3.347 123.741 120.400 -0.011 0.000 2.525 87 K HA 0.600 4.919 4.320 -0.001 0.000 0.254 87 K C -0.181 176.410 176.600 -0.014 0.000 0.934 87 K CA -0.937 55.341 56.287 -0.016 0.000 0.802 87 K CB 2.409 34.897 32.500 -0.021 0.000 1.295 87 K HN 0.254 nan 8.250 nan 0.000 0.433 88 I N 1.170 121.730 120.570 -0.017 0.000 2.892 88 I HA -0.089 4.080 4.170 -0.001 0.000 0.287 88 I C 1.260 177.371 176.117 -0.011 0.000 1.205 88 I CA 0.010 61.302 61.300 -0.012 0.000 1.409 88 I CB 0.177 38.164 38.000 -0.021 0.000 1.367 88 I HN 0.805 nan 8.210 nan 0.000 0.597 89 C N 2.388 121.691 119.300 0.005 0.000 3.725 89 C HA 0.820 5.280 4.460 -0.001 0.000 0.294 89 C C -0.036 174.984 174.990 0.050 0.000 2.443 89 C CA -0.179 58.847 59.018 0.013 0.000 1.613 89 C CB -1.082 26.656 27.740 -0.004 0.000 3.378 89 C HN 0.977 nan 8.230 nan 0.000 0.406 90 A N 0.665 123.513 122.820 0.048 0.000 2.580 90 A HA 0.703 5.023 4.320 -0.001 0.000 0.301 90 A C -0.519 177.048 177.584 -0.028 0.000 1.054 90 A CA 0.267 52.339 52.037 0.059 0.000 0.751 90 A CB 0.217 19.272 19.000 0.091 0.000 1.275 90 A HN 0.343 nan 8.150 nan 0.000 0.403 91 N N -0.726 117.932 118.700 -0.069 0.000 1.885 91 N HA 0.070 4.809 4.740 -0.001 0.000 0.229 91 N C 0.023 175.464 175.510 -0.114 0.000 1.411 91 N CA 0.112 53.122 53.050 -0.067 0.000 0.790 91 N CB 0.244 38.769 38.487 0.063 0.000 1.064 91 N HN 0.965 nan 8.380 nan 0.000 0.492 92 H N -0.770 118.355 119.070 0.091 0.000 2.895 92 H HA 0.050 4.606 4.556 -0.001 0.000 0.371 92 H C -0.920 174.400 175.328 -0.014 0.000 1.219 92 H CA 0.257 56.348 56.048 0.071 0.000 1.431 92 H CB 0.042 29.910 29.762 0.176 0.000 1.414 92 H HN 0.007 nan 8.280 nan 0.000 0.617 93 Y N 0.325 120.775 120.300 0.250 0.000 2.308 93 Y HA 0.228 4.778 4.550 -0.001 0.000 0.329 93 Y C 0.567 176.569 175.900 0.169 0.000 1.111 93 Y CA -0.634 57.552 58.100 0.142 0.000 1.179 93 Y CB 0.642 39.142 38.460 0.066 0.000 1.201 93 Y HN 0.487 nan 8.280 nan 0.000 0.483 94 I N 2.673 123.377 120.570 0.223 0.000 2.618 94 I HA 0.039 4.209 4.170 -0.001 0.000 0.284 94 I C 0.487 176.593 176.117 -0.019 0.000 1.146 94 I CA 0.510 61.833 61.300 0.038 0.000 1.425 94 I CB 0.566 38.380 38.000 -0.311 0.000 1.383 94 I HN 0.527 nan 8.210 nan 0.000 0.562 95 S N 6.520 122.201 115.700 -0.031 0.000 2.638 95 S HA 0.532 5.002 4.470 -0.001 0.000 0.302 95 S C -2.129 172.419 174.600 -0.086 0.000 1.096 95 S CA -1.566 56.610 58.200 -0.040 0.000 0.953 95 S CB 1.878 65.088 63.200 0.017 0.000 1.107 95 S HN 0.296 nan 8.310 nan 0.000 0.503 96 P HA 0.135 nan 4.420 nan 0.000 0.241 96 P C -0.093 177.190 177.300 -0.028 0.000 1.191 96 P CA 0.543 63.599 63.100 -0.074 0.000 0.771 96 P CB 0.106 31.767 31.700 -0.065 0.000 0.929 97 D N -1.121 119.279 120.400 0.001 0.000 2.213 97 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 97 D C 0.897 177.242 176.300 0.075 0.000 0.961 97 D CA 0.668 54.690 54.000 0.035 0.000 0.853 97 D CB -0.492 40.334 40.800 0.043 0.000 0.967 97 D HN 0.208 nan 8.370 nan 0.000 0.496 98 M N 0.885 120.541 119.600 0.093 0.000 2.246 98 M HA 0.085 4.564 4.480 -0.001 0.000 0.350 98 M C 0.318 176.731 176.300 0.188 0.000 1.406 98 M CA 0.460 55.875 55.300 0.193 0.000 1.089 98 M CB 0.600 33.361 32.600 0.268 0.000 1.782 98 M HN -0.289 nan 8.290 nan 0.000 0.457 99 K N 4.757 125.291 120.400 0.223 0.000 2.559 99 K HA 0.388 4.708 4.320 -0.001 0.000 0.249 99 K C -1.122 175.600 176.600 0.203 0.000 0.958 99 K CA -0.444 55.947 56.287 0.173 0.000 0.901 99 K CB 0.979 33.551 32.500 0.120 0.000 1.124 99 K HN 0.756 nan 8.250 nan 0.000 0.437 100 L N 5.565 126.869 121.223 0.135 0.000 2.505 100 L HA 0.065 4.405 4.340 -0.001 0.000 0.279 100 L C 0.349 177.273 176.870 0.090 0.000 1.211 100 L CA -0.059 54.806 54.840 0.042 0.000 1.059 100 L CB -0.485 41.366 42.059 -0.347 0.000 1.340 100 L HN 0.722 nan 8.230 nan 0.000 0.447 101 T N 0.502 115.181 114.554 0.208 0.000 2.904 101 T HA 0.297 4.646 4.350 -0.001 0.000 0.290 101 T C -1.973 172.914 174.700 0.313 0.000 1.018 101 T CA -1.653 60.570 62.100 0.206 0.000 1.075 101 T CB 1.538 70.509 68.868 0.172 0.000 0.986 101 T HN 0.161 nan 8.240 nan 0.000 0.523 102 P HA 0.066 nan 4.420 nan 0.000 0.212 102 P C -0.139 177.254 177.300 0.155 0.000 1.180 102 P CA 0.668 63.944 63.100 0.292 0.000 0.770 102 P CB 0.039 31.849 31.700 0.182 0.000 0.568 103 N N -3.229 115.511 118.700 0.067 0.000 6.334 103 N HA 0.244 4.983 4.740 -0.001 0.000 0.126 103 N C -0.925 174.574 175.510 -0.019 0.000 1.087 103 N CA 0.738 53.795 53.050 0.013 0.000 1.116 103 N CB -1.203 37.246 38.487 -0.064 0.000 1.481 103 N HN 0.446 nan 8.380 nan 0.000 1.167 104 A N 2.289 125.114 122.820 0.009 0.000 2.832 104 A HA 0.167 4.487 4.320 -0.001 0.000 0.280 104 A C 2.056 179.635 177.584 -0.007 0.000 1.464 104 A CA 2.059 54.096 52.037 -0.000 0.000 0.804 104 A CB -2.214 16.775 19.000 -0.018 0.000 1.020 104 A HN 2.558 nan 8.150 nan 0.000 0.563 105 G N -1.959 106.845 108.800 0.006 0.000 2.189 105 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.267 105 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.267 105 G C 0.708 175.600 174.900 -0.015 0.000 0.975 105 G CA 1.256 46.361 45.100 0.008 0.000 0.644 105 G HN 2.309 nan 8.290 nan 0.000 0.537 106 S N 1.889 117.559 115.700 -0.050 0.000 2.858 106 S HA 0.294 4.763 4.470 -0.001 0.000 0.328 106 S C 1.453 175.981 174.600 -0.122 0.000 1.149 106 S CA 0.608 58.750 58.200 -0.097 0.000 1.421 106 S CB -0.224 62.883 63.200 -0.155 0.000 1.461 106 S HN 0.531 nan 8.310 nan 0.000 0.587 107 D N 3.685 124.045 120.400 -0.067 0.000 2.355 107 D HA -0.041 4.598 4.640 -0.001 0.000 0.253 107 D C 0.927 177.168 176.300 -0.099 0.000 1.187 107 D CA 0.210 54.185 54.000 -0.043 0.000 0.900 107 D CB -0.116 40.696 40.800 0.020 0.000 0.915 107 D HN 0.581 nan 8.370 nan 0.000 0.516 108 R N -0.625 119.761 120.500 -0.190 0.000 2.531 108 R HA 0.208 4.547 4.340 -0.001 0.000 0.316 108 R C -0.214 175.901 176.300 -0.309 0.000 0.955 108 R CA -0.024 55.988 56.100 -0.147 0.000 1.120 108 R CB 0.828 31.087 30.300 -0.068 0.000 1.361 108 R HN 0.217 nan 8.270 nan 0.000 0.534 109 S N -0.445 114.897 115.700 -0.597 0.000 2.550 109 S HA 0.688 5.157 4.470 -0.001 0.000 0.270 109 S C -0.924 173.186 174.600 -0.817 0.000 1.145 109 S CA -0.929 56.849 58.200 -0.702 0.000 0.852 109 S CB 1.492 64.418 63.200 -0.456 0.000 1.119 109 S HN 0.031 nan 8.310 nan 0.000 0.465 110 F N 0.043 119.999 119.950 0.011 0.000 2.629 110 F HA 0.854 5.380 4.527 -0.001 0.000 0.316 110 F C -0.284 175.634 175.800 0.197 0.000 1.081 110 F CA -1.219 56.840 58.000 0.098 0.000 0.954 110 F CB 1.749 40.831 39.000 0.137 0.000 1.337 110 F HN 0.629 nan 8.300 nan 0.000 0.474 111 V N 1.824 122.021 119.914 0.472 0.000 2.709 111 V HA 0.836 4.955 4.120 -0.001 0.000 0.308 111 V C -2.147 174.273 176.094 0.544 0.000 1.062 111 V CA -0.681 61.869 62.300 0.417 0.000 0.901 111 V CB 1.746 33.713 31.823 0.239 0.000 1.003 111 V HN 0.895 nan 8.190 nan 0.000 0.425 112 W N 4.717 126.116 121.300 0.167 0.000 3.137 112 W HA 0.740 5.400 4.660 -0.000 0.000 0.324 112 W C -1.612 175.014 176.519 0.178 0.000 1.253 112 W CA -0.897 56.537 57.345 0.149 0.000 1.183 112 W CB 0.764 30.287 29.460 0.105 0.000 1.424 112 W HN 0.885 nan 8.180 nan 0.000 0.566 113 H N 1.900 120.982 119.070 0.021 0.000 2.467 113 H HA 0.801 5.356 4.556 -0.001 0.000 0.331 113 H C -1.054 174.220 175.328 -0.090 0.000 1.120 113 H CA -0.043 55.936 56.048 -0.116 0.000 1.270 113 H CB 1.588 31.335 29.762 -0.025 0.000 1.466 113 H HN 0.904 nan 8.280 nan 0.000 0.504 114 A N 5.034 127.394 122.820 -0.767 0.000 2.566 114 A HA 0.285 4.604 4.320 -0.001 0.000 0.297 114 A C -1.333 175.980 177.584 -0.451 0.000 1.059 114 A CA -0.823 50.821 52.037 -0.656 0.000 0.691 114 A CB 1.222 19.745 19.000 -0.794 0.000 1.282 114 A HN 0.747 nan 8.150 nan 0.000 0.401 115 L N 2.727 123.796 121.223 -0.258 0.000 2.437 115 L HA 0.183 4.523 4.340 -0.001 0.000 0.243 115 L C 0.130 177.065 176.870 0.108 0.000 1.346 115 L CA 0.266 55.087 54.840 -0.032 0.000 1.233 115 L CB -1.398 40.669 42.059 0.012 0.000 1.436 115 L HN 0.954 nan 8.230 nan 0.000 0.416 116 D N 0.732 121.220 120.400 0.147 0.000 2.364 116 D HA -0.149 4.491 4.640 -0.001 0.000 0.236 116 D C -0.139 176.344 176.300 0.306 0.000 1.221 116 D CA 0.577 54.758 54.000 0.301 0.000 0.891 116 D CB 0.597 41.588 40.800 0.318 0.000 1.190 116 D HN 0.394 nan 8.370 nan 0.000 0.449 117 Y N 1.482 121.850 120.300 0.113 0.000 2.768 117 Y HA 0.430 4.979 4.550 -0.001 0.000 0.249 117 Y C 1.218 177.146 175.900 0.047 0.000 1.146 117 Y CA 0.031 58.173 58.100 0.070 0.000 1.171 117 Y CB -0.111 38.384 38.460 0.060 0.000 1.249 117 Y HN 0.479 nan 8.280 nan 0.000 0.567 118 A N -0.214 122.639 122.820 0.055 0.000 1.997 118 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 118 A C 1.681 179.196 177.584 -0.114 0.000 1.172 118 A CA 2.355 54.379 52.037 -0.022 0.000 0.645 118 A CB -0.270 18.746 19.000 0.025 0.000 0.813 118 A HN 0.483 nan 8.150 nan 0.000 0.454 119 D N -1.264 119.051 120.400 -0.142 0.000 2.340 119 D HA 0.159 4.799 4.640 -0.001 0.000 0.217 119 D C -0.079 176.039 176.300 -0.303 0.000 1.081 119 D CA 0.315 54.218 54.000 -0.161 0.000 0.842 119 D CB 0.052 40.804 40.800 -0.080 0.000 0.934 119 D HN 0.583 nan 8.370 nan 0.000 0.511 120 E N -0.202 119.597 120.200 -0.668 0.000 2.694 120 E HA -0.179 4.171 4.350 -0.001 0.000 0.272 120 E C -0.846 175.325 176.600 -0.714 0.000 1.040 120 E CA 0.298 55.993 56.400 -1.175 0.000 0.809 120 E CB -1.082 28.320 29.700 -0.497 0.000 1.389 120 E HN 0.325 nan 8.360 nan 0.000 0.413 121 L N -0.196 120.815 121.223 -0.354 0.000 2.543 121 L HA 0.443 4.782 4.340 -0.001 0.000 0.265 121 L C -2.460 174.610 176.870 0.333 0.000 0.945 121 L CA -2.114 52.825 54.840 0.166 0.000 0.869 121 L CB 1.854 43.946 42.059 0.056 0.000 1.294 121 L HN -0.204 nan 8.230 nan 0.000 0.405 122 P HA 0.170 nan 4.420 nan 0.000 0.271 122 P C -1.366 176.038 177.300 0.174 0.000 1.233 122 P CA -0.105 63.169 63.100 0.290 0.000 0.764 122 P CB 0.687 32.482 31.700 0.159 0.000 0.825 123 K N 5.052 125.548 120.400 0.159 0.000 2.507 123 K HA 0.361 4.681 4.320 -0.001 0.000 0.251 123 K C -2.576 174.099 176.600 0.126 0.000 0.943 123 K CA -2.175 54.183 56.287 0.118 0.000 0.794 123 K CB 2.820 35.377 32.500 0.096 0.000 1.188 123 K HN 0.273 nan 8.250 nan 0.000 0.428 124 P HA 0.108 nan 4.420 nan 0.000 0.238 124 P C -1.087 176.378 177.300 0.275 0.000 1.794 124 P CA -0.155 63.111 63.100 0.276 0.000 1.088 124 P CB 0.182 32.061 31.700 0.298 0.000 1.923 125 E N 1.549 121.855 120.200 0.177 0.000 2.277 125 E HA 0.246 4.596 4.350 -0.001 0.000 0.274 125 E C -0.006 176.675 176.600 0.135 0.000 1.022 125 E CA -0.585 55.885 56.400 0.116 0.000 0.853 125 E CB 0.985 30.729 29.700 0.073 0.000 1.086 125 E HN 0.365 nan 8.360 nan 0.000 0.397 126 Q N 2.036 121.875 119.800 0.065 0.000 2.257 126 Q HA 0.416 4.756 4.340 -0.001 0.000 0.255 126 Q C -0.634 175.423 176.000 0.096 0.000 0.920 126 Q CA -0.253 55.571 55.803 0.035 0.000 0.927 126 Q CB 1.115 29.813 28.738 -0.067 0.000 1.229 126 Q HN 0.327 nan 8.270 nan 0.000 0.433 127 L N 0.888 121.996 121.223 -0.190 0.000 2.286 127 L HA 0.940 5.280 4.340 -0.001 0.000 0.265 127 L C -0.588 176.136 176.870 -0.242 0.000 1.012 127 L CA -1.136 53.515 54.840 -0.316 0.000 0.818 127 L CB 1.755 43.110 42.059 -1.173 0.000 1.337 127 L HN 0.626 nan 8.230 nan 0.000 0.438 128 A N 1.483 124.160 122.820 -0.239 0.000 2.488 128 A HA 0.775 5.095 4.320 -0.001 0.000 0.298 128 A C -1.679 175.928 177.584 0.039 0.000 1.044 128 A CA -0.303 51.592 52.037 -0.235 0.000 0.693 128 A CB 1.716 20.140 19.000 -0.960 0.000 1.272 128 A HN 0.496 nan 8.150 nan 0.000 0.402 129 I N 1.199 121.823 120.570 0.091 0.000 2.498 129 I HA 0.649 4.819 4.170 -0.001 0.000 0.290 129 I C -0.262 175.606 176.117 -0.415 0.000 1.032 129 I CA -0.370 60.869 61.300 -0.102 0.000 1.073 129 I CB 1.574 39.462 38.000 -0.186 0.000 1.251 129 I HN 0.722 nan 8.210 nan 0.000 0.426 130 R N 6.178 126.408 120.500 -0.451 0.000 2.621 130 R HA 0.586 4.926 4.340 -0.001 0.000 0.292 130 R C -1.897 174.051 176.300 -0.587 0.000 0.969 130 R CA -0.505 55.311 56.100 -0.474 0.000 0.887 130 R CB 1.175 31.315 30.300 -0.266 0.000 1.180 130 R HN 0.468 nan 8.270 nan 0.000 0.450 131 F N 2.394 122.265 119.950 -0.132 0.000 2.492 131 F HA 0.298 4.825 4.527 -0.001 0.000 0.327 131 F C 1.394 177.165 175.800 -0.048 0.000 1.079 131 F CA -0.895 57.064 58.000 -0.068 0.000 0.967 131 F CB 1.592 40.566 39.000 -0.042 0.000 1.169 131 F HN 0.535 nan 8.300 nan 0.000 0.472 132 K N 0.723 121.239 120.400 0.193 0.000 2.059 132 K HA -0.139 4.181 4.320 -0.001 0.000 0.212 132 K C 0.597 177.248 176.600 0.085 0.000 1.050 132 K CA 2.038 58.386 56.287 0.102 0.000 0.927 132 K CB -0.284 32.271 32.500 0.092 0.000 0.714 132 K HN 0.825 nan 8.250 nan 0.000 0.447 133 T N -4.300 110.319 114.554 0.109 0.000 2.910 133 T HA 0.422 4.772 4.350 -0.001 0.000 0.287 133 T C -2.231 172.513 174.700 0.074 0.000 1.050 133 T CA -1.669 60.471 62.100 0.067 0.000 1.011 133 T CB 1.995 70.891 68.868 0.046 0.000 1.195 133 T HN -0.100 nan 8.240 nan 0.000 0.540 134 P HA 0.090 nan 4.420 nan 0.000 0.219 134 P C 0.961 178.297 177.300 0.060 0.000 1.154 134 P CA 0.896 64.030 63.100 0.056 0.000 0.826 134 P CB 0.190 31.917 31.700 0.044 0.000 0.795 135 E N 0.990 121.214 120.200 0.041 0.000 2.097 135 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 135 E C 2.077 178.686 176.600 0.014 0.000 1.000 135 E CA 1.535 57.955 56.400 0.033 0.000 0.804 135 E CB -0.821 28.890 29.700 0.019 0.000 0.740 135 E HN 0.452 nan 8.360 nan 0.000 0.454 136 E N -0.036 120.147 120.200 -0.027 0.000 2.110 136 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 136 E C 2.025 178.401 176.600 -0.372 0.000 0.988 136 E CA 0.937 57.242 56.400 -0.158 0.000 0.804 136 E CB -0.153 29.465 29.700 -0.137 0.000 0.745 136 E HN 0.296 nan 8.360 nan 0.000 0.458 137 A N 1.594 124.307 122.820 -0.178 0.000 1.855 137 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 137 A C 2.438 180.233 177.584 0.353 0.000 1.191 137 A CA 1.624 53.717 52.037 0.093 0.000 0.613 137 A CB -0.825 18.314 19.000 0.232 0.000 0.829 137 A HN 0.289 nan 8.150 nan 0.000 0.442 138 A N -0.346 122.623 122.820 0.248 0.000 1.892 138 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 138 A C 2.173 179.849 177.584 0.153 0.000 1.188 138 A CA 2.029 54.189 52.037 0.205 0.000 0.631 138 A CB -0.773 18.305 19.000 0.130 0.000 0.822 138 A HN 0.826 nan 8.150 nan 0.000 0.447 139 L N -1.647 119.667 121.223 0.151 0.000 2.046 139 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 139 L C 2.197 179.263 176.870 0.327 0.000 1.077 139 L CA 2.357 57.330 54.840 0.222 0.000 0.747 139 L CB -0.841 41.346 42.059 0.213 0.000 0.896 139 L HN 0.424 nan 8.230 nan 0.000 0.432 140 F N 0.620 120.638 119.950 0.113 0.000 2.095 140 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 140 F C 2.550 178.186 175.800 -0.273 0.000 1.104 140 F CA 2.305 60.086 58.000 -0.365 0.000 1.232 140 F CB -0.390 38.378 39.000 -0.387 0.000 0.987 140 F HN 0.168 nan 8.300 nan 0.000 0.475 141 K N -0.058 120.275 120.400 -0.110 0.000 1.987 141 K HA -0.282 4.038 4.320 -0.001 0.000 0.216 141 K C 2.449 178.915 176.600 -0.223 0.000 1.051 141 K CA 1.998 58.087 56.287 -0.330 0.000 0.942 141 K CB -1.151 31.204 32.500 -0.241 0.000 0.722 141 K HN 0.497 nan 8.250 nan 0.000 0.444 142 C N 1.569 120.817 119.300 -0.088 0.000 2.458 142 C HA -0.167 4.292 4.460 -0.001 0.000 0.284 142 C C 2.571 177.519 174.990 -0.069 0.000 1.191 142 C CA 1.688 60.682 59.018 -0.041 0.000 1.781 142 C CB -0.924 26.838 27.740 0.036 0.000 1.996 142 C HN 0.558 nan 8.230 nan 0.000 0.431 143 K N -0.197 120.203 120.400 0.001 0.000 2.127 143 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 143 K C 1.736 178.173 176.600 -0.272 0.000 1.050 143 K CA 2.084 58.395 56.287 0.040 0.000 0.929 143 K CB -1.220 31.450 32.500 0.283 0.000 0.715 143 K HN 0.737 nan 8.250 nan 0.000 0.457 144 F N 2.260 121.802 119.950 -0.680 0.000 2.069 144 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 144 F C 2.146 177.636 175.800 -0.518 0.000 1.113 144 F CA 1.802 59.325 58.000 -0.795 0.000 1.214 144 F CB -0.253 38.071 39.000 -1.127 0.000 0.978 144 F HN 0.140 nan 8.300 nan 0.000 0.474 145 E N -0.332 119.662 120.200 -0.343 0.000 2.106 145 E HA -0.262 4.087 4.350 -0.001 0.000 0.192 145 E C 2.130 178.562 176.600 -0.280 0.000 0.984 145 E CA 1.188 57.397 56.400 -0.319 0.000 0.806 145 E CB -0.408 29.193 29.700 -0.164 0.000 0.750 145 E HN 0.603 nan 8.360 nan 0.000 0.458 146 E N 0.863 120.942 120.200 -0.201 0.000 2.209 146 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 146 E C 1.692 178.146 176.600 -0.243 0.000 0.993 146 E CA 0.965 57.310 56.400 -0.093 0.000 0.819 146 E CB -0.024 29.747 29.700 0.119 0.000 0.745 146 E HN 0.213 nan 8.360 nan 0.000 0.477 147 A N 0.107 122.587 122.820 -0.566 0.000 2.238 147 A HA -0.029 4.291 4.320 -0.001 0.000 0.208 147 A C 1.716 179.016 177.584 -0.473 0.000 1.177 147 A CA 0.418 52.007 52.037 -0.747 0.000 0.804 147 A CB 0.014 18.432 19.000 -0.970 0.000 0.823 147 A HN 0.303 nan 8.150 nan 0.000 0.482 148 Q N -1.144 118.413 119.800 -0.404 0.000 2.396 148 Q HA 0.065 4.405 4.340 -0.001 0.000 0.220 148 Q C 1.552 177.438 176.000 -0.188 0.000 0.900 148 Q CA 0.633 56.249 55.803 -0.312 0.000 0.925 148 Q CB 0.303 28.836 28.738 -0.342 0.000 1.065 148 Q HN 0.537 nan 8.270 nan 0.000 0.535 149 S N 0.684 116.289 115.700 -0.158 0.000 2.595 149 S HA 0.031 4.501 4.470 -0.001 0.000 0.235 149 S C 0.825 175.392 174.600 -0.056 0.000 0.974 149 S CA 0.656 58.806 58.200 -0.084 0.000 0.942 149 S CB -0.051 63.119 63.200 -0.049 0.000 0.766 149 S HN 0.218 nan 8.310 nan 0.000 0.536 150 I N 0.000 120.524 120.570 -0.077 0.000 2.984 150 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 150 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 150 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494