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 3kcm_1_F DATA FIRST_RESID 29 DATA SEQUENCE ENPAPDFTLN TLNGEVVKLS DLKGQVVIVN FWATWCPPCR EEIPSXXRLN DATA SEQUENCE AAXAGKPFRX LCVSIDEGGK VAVEEFFRKT GFTLPVLLDA DKRVGKLYGT DATA SEQUENCE TGVPETFVID RHGVILKKVV GAXEWDHPEV IAFLNNEL 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.638 176.600 0.064 0.000 1.382 29 E CA 0.000 56.451 56.400 0.086 0.000 0.976 29 E CB 0.000 29.741 29.700 0.069 0.000 0.812 30 N N 0.932 119.671 118.700 0.065 0.000 2.710 30 N HA 0.332 5.073 4.740 0.002 0.000 0.257 30 N C -2.992 172.537 175.510 0.032 0.000 1.327 30 N CA -1.703 51.370 53.050 0.037 0.000 0.861 30 N CB 2.190 40.688 38.487 0.019 0.000 1.532 30 N HN -0.107 nan 8.380 nan 0.000 0.499 31 P HA 0.099 nan 4.420 nan 0.000 0.267 31 P C -0.593 176.695 177.300 -0.019 0.000 1.209 31 P CA -0.009 63.097 63.100 0.010 0.000 0.763 31 P CB 0.157 31.858 31.700 0.001 0.000 0.816 32 A N 6.370 129.195 122.820 0.009 0.000 2.567 32 A HA 0.188 4.509 4.320 0.002 0.000 0.240 32 A C -1.850 175.703 177.584 -0.052 0.000 1.053 32 A CA -0.613 51.421 52.037 -0.006 0.000 0.755 32 A CB -1.204 17.873 19.000 0.129 0.000 0.978 32 A HN 0.406 nan 8.150 nan 0.000 0.507 33 P HA 0.156 nan 4.420 nan 0.000 0.268 33 P C -0.526 176.828 177.300 0.090 0.000 1.205 33 P CA -0.128 62.913 63.100 -0.097 0.000 0.771 33 P CB 0.554 32.100 31.700 -0.258 0.000 0.858 34 D N 1.781 122.208 120.400 0.046 0.000 2.255 34 D HA 0.436 5.077 4.640 0.002 0.000 0.249 34 D C -0.726 175.646 176.300 0.121 0.000 1.078 34 D CA 0.037 54.023 54.000 -0.022 0.000 0.896 34 D CB 0.169 40.942 40.800 -0.045 0.000 1.194 34 D HN 0.204 nan 8.370 nan 0.000 0.429 35 F N -1.064 118.927 119.950 0.068 0.000 2.685 35 F HA 0.650 5.179 4.527 0.002 0.000 0.315 35 F C -0.887 174.927 175.800 0.023 0.000 1.126 35 F CA -0.967 57.066 58.000 0.055 0.000 0.950 35 F CB 1.519 40.566 39.000 0.077 0.000 1.360 35 F HN 0.016 nan 8.300 nan 0.000 0.469 36 T N 2.979 117.726 114.554 0.322 0.000 3.008 36 T HA 0.616 4.967 4.350 0.002 0.000 0.328 36 T C -1.039 173.782 174.700 0.202 0.000 1.020 36 T CA -0.346 61.863 62.100 0.183 0.000 1.043 36 T CB 0.525 69.446 68.868 0.088 0.000 1.010 36 T HN 0.579 nan 8.240 nan 0.000 0.466 37 L N 2.822 124.177 121.223 0.220 0.000 2.354 37 L HA 0.568 4.910 4.340 0.002 0.000 0.264 37 L C 0.174 177.090 176.870 0.076 0.000 1.008 37 L CA -1.270 53.641 54.840 0.119 0.000 0.819 37 L CB 2.075 44.175 42.059 0.068 0.000 1.339 37 L HN 0.434 nan 8.230 nan 0.000 0.420 38 N N -0.107 118.619 118.700 0.043 0.000 2.415 38 N HA 0.216 4.957 4.740 0.002 0.000 0.248 38 N C -0.331 175.200 175.510 0.036 0.000 1.271 38 N CA 0.277 53.348 53.050 0.034 0.000 0.913 38 N CB 0.720 39.220 38.487 0.022 0.000 1.129 38 N HN 0.507 nan 8.380 nan 0.000 0.444 39 T N 0.280 114.858 114.554 0.040 0.000 2.937 39 T HA 0.349 4.701 4.350 0.002 0.000 0.283 39 T C 1.443 176.177 174.700 0.056 0.000 1.012 39 T CA -0.647 61.483 62.100 0.050 0.000 0.997 39 T CB 0.546 69.441 68.868 0.046 0.000 1.136 39 T HN 0.306 nan 8.240 nan 0.000 0.551 40 L N 1.374 122.644 121.223 0.080 0.000 2.362 40 L HA 0.019 4.361 4.340 0.002 0.000 0.219 40 L C 0.848 177.757 176.870 0.066 0.000 1.134 40 L CA 1.051 55.942 54.840 0.084 0.000 0.807 40 L CB -0.438 41.702 42.059 0.135 0.000 0.927 40 L HN 0.645 nan 8.230 nan 0.000 0.447 41 N N -1.120 117.614 118.700 0.057 0.000 2.480 41 N HA 0.323 5.064 4.740 0.002 0.000 0.281 41 N C 0.700 176.230 175.510 0.034 0.000 1.381 41 N CA 0.330 53.406 53.050 0.044 0.000 0.903 41 N CB 1.078 39.592 38.487 0.044 0.000 1.274 41 N HN 0.074 nan 8.380 nan 0.000 0.505 42 G N -0.697 108.122 108.800 0.031 0.000 2.213 42 G HA2 -0.276 3.686 3.960 0.002 0.000 0.226 42 G HA3 -0.276 3.686 3.960 0.002 0.000 0.226 42 G C -0.088 174.826 174.900 0.023 0.000 0.992 42 G CA -0.212 44.903 45.100 0.025 0.000 0.632 42 G HN 0.428 nan 8.290 nan 0.000 0.511 43 E N -0.655 119.561 120.200 0.026 0.000 2.385 43 E HA 0.640 4.991 4.350 0.002 0.000 0.254 43 E C -0.351 176.265 176.600 0.027 0.000 1.228 43 E CA -0.396 56.018 56.400 0.023 0.000 0.956 43 E CB 1.919 31.633 29.700 0.023 0.000 1.116 43 E HN 0.117 nan 8.360 nan 0.000 0.507 44 V N 0.797 120.726 119.914 0.026 0.000 2.962 44 V HA 0.385 4.506 4.120 0.002 0.000 0.313 44 V C -1.042 175.069 176.094 0.030 0.000 1.099 44 V CA -0.676 61.644 62.300 0.033 0.000 0.971 44 V CB 2.322 34.163 31.823 0.030 0.000 1.028 44 V HN 0.312 nan 8.190 nan 0.000 0.430 45 V N 3.799 123.739 119.914 0.043 0.000 2.567 45 V HA 0.443 4.564 4.120 0.002 0.000 0.298 45 V C -0.408 175.695 176.094 0.015 0.000 1.047 45 V CA -0.894 61.420 62.300 0.024 0.000 0.880 45 V CB 1.833 33.678 31.823 0.037 0.000 1.009 45 V HN 0.830 nan 8.190 nan 0.000 0.429 46 K N 2.756 123.129 120.400 -0.045 0.000 2.156 46 K HA 0.477 4.798 4.320 0.002 0.000 0.271 46 K C 0.677 177.145 176.600 -0.220 0.000 0.995 46 K CA -0.664 55.556 56.287 -0.111 0.000 0.890 46 K CB 1.680 34.136 32.500 -0.074 0.000 1.073 46 K HN 0.542 nan 8.250 nan 0.000 0.454 47 L N 3.056 124.029 121.223 -0.416 0.000 2.056 47 L HA -0.126 4.215 4.340 0.002 0.000 0.207 47 L C 1.661 178.394 176.870 -0.229 0.000 1.078 47 L CA 1.861 56.445 54.840 -0.427 0.000 0.749 47 L CB -0.271 41.360 42.059 -0.713 0.000 0.901 47 L HN 0.800 nan 8.230 nan 0.000 0.433 48 S N -0.360 115.234 115.700 -0.177 0.000 2.387 48 S HA -0.201 4.270 4.470 0.002 0.000 0.230 48 S C 1.355 175.904 174.600 -0.085 0.000 1.035 48 S CA 1.433 59.570 58.200 -0.105 0.000 1.014 48 S CB -0.680 62.474 63.200 -0.076 0.000 0.836 48 S HN 0.507 nan 8.310 nan 0.000 0.466 49 D N 0.728 121.076 120.400 -0.087 0.000 2.378 49 D HA 0.071 4.713 4.640 0.002 0.000 0.227 49 D C 0.722 176.979 176.300 -0.072 0.000 1.012 49 D CA 0.338 54.298 54.000 -0.067 0.000 0.905 49 D CB -0.106 40.661 40.800 -0.056 0.000 0.895 49 D HN 0.242 nan 8.370 nan 0.000 0.532 50 L N 0.039 121.207 121.223 -0.092 0.000 2.640 50 L HA 0.170 4.511 4.340 0.002 0.000 0.230 50 L C 0.659 177.478 176.870 -0.086 0.000 1.123 50 L CA -0.034 54.751 54.840 -0.092 0.000 0.900 50 L CB -0.300 41.689 42.059 -0.116 0.000 1.146 50 L HN -0.252 nan 8.230 nan 0.000 0.484 51 K N -0.396 119.958 120.400 -0.077 0.000 2.440 51 K HA 0.323 4.644 4.320 0.002 0.000 0.270 51 K C 1.372 177.920 176.600 -0.086 0.000 0.980 51 K CA 1.084 57.325 56.287 -0.077 0.000 0.953 51 K CB 0.030 32.497 32.500 -0.054 0.000 0.925 51 K HN 0.221 nan 8.250 nan 0.000 0.497 52 G N 0.690 109.415 108.800 -0.125 0.000 2.253 52 G HA2 -0.277 3.684 3.960 0.002 0.000 0.251 52 G HA3 -0.277 3.684 3.960 0.002 0.000 0.251 52 G C -0.255 174.587 174.900 -0.096 0.000 0.998 52 G CA 0.043 45.071 45.100 -0.120 0.000 0.621 52 G HN 0.546 nan 8.290 nan 0.000 0.524 53 Q N -0.035 119.712 119.800 -0.087 0.000 2.297 53 Q HA 0.665 5.006 4.340 0.002 0.000 0.268 53 Q C -0.047 175.908 176.000 -0.075 0.000 1.045 53 Q CA -0.495 55.267 55.803 -0.067 0.000 0.861 53 Q CB 2.990 31.686 28.738 -0.071 0.000 1.344 53 Q HN 0.740 nan 8.270 nan 0.000 0.452 54 V N 0.505 120.396 119.914 -0.038 0.000 2.546 54 V HA 0.544 4.665 4.120 0.002 0.000 0.284 54 V C -0.735 175.243 176.094 -0.193 0.000 1.050 54 V CA -0.199 62.082 62.300 -0.032 0.000 0.981 54 V CB 1.265 33.136 31.823 0.079 0.000 0.990 54 V HN 0.535 nan 8.190 nan 0.000 0.474 55 V N 6.983 126.785 119.914 -0.186 0.000 2.638 55 V HA 0.535 4.656 4.120 0.002 0.000 0.306 55 V C -0.412 175.569 176.094 -0.189 0.000 1.052 55 V CA -0.669 61.452 62.300 -0.299 0.000 0.885 55 V CB 1.707 33.426 31.823 -0.172 0.000 0.999 55 V HN 0.788 nan 8.190 nan 0.000 0.424 56 I N 4.508 124.908 120.570 -0.283 0.000 2.331 56 I HA 0.421 4.593 4.170 0.002 0.000 0.292 56 I C -0.110 175.928 176.117 -0.133 0.000 0.998 56 I CA -0.452 60.768 61.300 -0.134 0.000 1.267 56 I CB 1.620 39.524 38.000 -0.160 0.000 1.386 56 I HN 0.281 nan 8.210 nan 0.000 0.476 57 V N 6.621 126.511 119.914 -0.041 0.000 2.357 57 V HA 0.361 4.482 4.120 0.002 0.000 0.284 57 V C -0.090 175.934 176.094 -0.117 0.000 1.018 57 V CA -0.696 61.527 62.300 -0.129 0.000 0.841 57 V CB 1.708 33.442 31.823 -0.149 0.000 0.991 57 V HN 0.797 nan 8.190 nan 0.000 0.437 58 N N 4.132 122.679 118.700 -0.255 0.000 2.442 58 N HA 0.534 5.275 4.740 0.002 0.000 0.274 58 N C -1.312 174.123 175.510 -0.125 0.000 1.002 58 N CA -0.407 52.565 53.050 -0.130 0.000 0.910 58 N CB 1.009 39.379 38.487 -0.195 0.000 1.244 58 N HN 0.354 nan 8.380 nan 0.000 0.492 59 F N 3.945 123.957 119.950 0.103 0.000 2.411 59 F HA 0.518 5.046 4.527 0.002 0.000 0.350 59 F C 0.165 176.051 175.800 0.144 0.000 1.114 59 F CA -0.355 57.692 58.000 0.078 0.000 1.135 59 F CB 0.635 39.643 39.000 0.014 0.000 1.120 59 F HN 0.382 nan 8.300 nan 0.000 0.495 60 W N 1.721 123.015 121.300 -0.010 0.000 3.018 60 W HA 0.900 5.559 4.660 -0.000 0.000 0.352 60 W C -1.926 174.426 176.519 -0.280 0.000 1.230 60 W CA -2.003 55.268 57.345 -0.124 0.000 1.162 60 W CB 1.206 30.595 29.460 -0.118 0.000 1.483 60 W HN 0.709 nan 8.180 nan 0.000 0.584 61 A N 0.239 122.729 122.820 -0.550 0.000 2.587 61 A HA 0.553 4.874 4.320 0.002 0.000 0.293 61 A C 0.294 177.347 177.584 -0.884 0.000 1.087 61 A CA -0.029 51.337 52.037 -1.118 0.000 0.692 61 A CB 1.450 19.459 19.000 -1.651 0.000 1.291 61 A HN 0.613 nan 8.150 nan 0.000 0.407 62 T N 0.676 114.605 114.554 -1.042 0.000 2.788 62 T HA -0.097 4.254 4.350 0.002 0.000 0.268 62 T C 1.248 175.609 174.700 -0.565 0.000 1.044 62 T CA 2.291 63.848 62.100 -0.906 0.000 1.139 62 T CB -0.288 68.143 68.868 -0.729 0.000 0.867 62 T HN 0.757 nan 8.240 nan 0.000 0.454 63 W N 0.263 121.436 121.300 -0.212 0.000 3.256 63 W HA 0.383 5.042 4.660 -0.001 0.000 0.269 63 W C 0.641 177.139 176.519 -0.035 0.000 1.310 63 W CA -0.948 56.339 57.345 -0.096 0.000 1.673 63 W CB -1.275 28.138 29.460 -0.078 0.000 1.115 63 W HN 0.189 nan 8.180 nan 0.000 0.686 64 C N 5.294 124.519 119.300 -0.127 0.000 2.349 64 C HA 0.289 4.750 4.460 0.002 0.000 0.348 64 C C -0.359 174.684 174.990 0.088 0.000 1.223 64 C CA -1.975 57.063 59.018 0.035 0.000 1.746 64 C CB 0.411 28.047 27.740 -0.173 0.000 2.360 64 C HN -0.073 nan 8.230 nan 0.000 0.533 65 P HA -0.028 nan 4.420 nan 0.000 0.216 65 P C -1.556 175.820 177.300 0.127 0.000 1.150 65 P CA 1.920 65.105 63.100 0.142 0.000 0.837 65 P CB -0.786 30.993 31.700 0.133 0.000 0.786 66 P HA -0.027 nan 4.420 nan 0.000 0.222 66 P C 1.061 178.425 177.300 0.107 0.000 1.153 66 P CA 0.837 63.996 63.100 0.099 0.000 0.798 66 P CB -0.547 31.206 31.700 0.088 0.000 0.796 67 C N 0.028 119.395 119.300 0.112 0.000 2.418 67 C HA -0.140 4.322 4.460 0.002 0.000 0.280 67 C C 2.607 177.686 174.990 0.148 0.000 1.223 67 C CA 0.863 59.962 59.018 0.134 0.000 1.736 67 C CB -1.640 26.199 27.740 0.166 0.000 2.056 67 C HN 0.260 nan 8.230 nan 0.000 0.459 68 R N 0.644 121.276 120.500 0.220 0.000 2.139 68 R HA -0.182 4.159 4.340 0.002 0.000 0.243 68 R C 2.239 178.666 176.300 0.212 0.000 1.145 68 R CA 1.461 57.779 56.100 0.363 0.000 0.976 68 R CB -0.456 30.122 30.300 0.462 0.000 0.866 68 R HN 0.676 nan 8.270 nan 0.000 0.449 69 E N 1.443 121.727 120.200 0.139 0.000 2.158 69 E HA -0.173 4.178 4.350 0.002 0.000 0.191 69 E C 1.433 178.047 176.600 0.022 0.000 0.982 69 E CA 1.134 57.588 56.400 0.090 0.000 0.823 69 E CB 0.251 30.003 29.700 0.086 0.000 0.766 69 E HN 0.589 nan 8.360 nan 0.000 0.468 70 E N -0.065 120.149 120.200 0.023 0.000 2.478 70 E HA -0.005 4.346 4.350 0.002 0.000 0.194 70 E C 2.020 178.575 176.600 -0.076 0.000 1.045 70 E CA 0.045 56.459 56.400 0.023 0.000 0.868 70 E CB -0.185 29.594 29.700 0.132 0.000 0.885 70 E HN 0.254 nan 8.360 nan 0.000 0.505 71 I N 1.669 122.111 120.570 -0.212 0.000 2.315 71 I HA -0.137 4.035 4.170 0.002 0.000 0.248 71 I C -0.394 175.433 176.117 -0.483 0.000 1.117 71 I CA 0.707 61.757 61.300 -0.416 0.000 1.404 71 I CB -0.898 36.752 38.000 -0.583 0.000 1.071 71 I HN 0.148 nan 8.210 nan 0.000 0.419 72 P HA -0.115 nan 4.420 nan 0.000 0.215 72 P C 0.912 178.106 177.300 -0.176 0.000 1.153 72 P CA 1.121 64.021 63.100 -0.335 0.000 0.853 72 P CB -0.154 31.411 31.700 -0.224 0.000 0.788 77 L N 2.369 123.579 121.223 -0.020 0.000 2.083 77 L HA 0.001 4.342 4.340 0.002 0.000 0.209 77 L C 1.639 178.456 176.870 -0.089 0.000 1.083 77 L CA 2.136 56.961 54.840 -0.026 0.000 0.752 77 L CB -0.614 41.477 42.059 0.054 0.000 0.899 77 L HN 0.116 nan 8.230 nan 0.000 0.433 78 N N 0.038 118.706 118.700 -0.053 0.000 2.084 78 N HA -0.152 4.589 4.740 0.002 0.000 0.190 78 N C 1.859 177.335 175.510 -0.057 0.000 1.030 78 N CA 1.711 54.744 53.050 -0.028 0.000 0.849 78 N CB -0.381 38.101 38.487 -0.009 0.000 1.012 78 N HN 0.523 nan 8.380 nan 0.000 0.423 79 A N 0.630 123.415 122.820 -0.059 0.000 1.892 79 A HA 0.110 4.431 4.320 0.002 0.000 0.218 79 A C 1.440 178.983 177.584 -0.069 0.000 1.188 79 A CA 1.526 53.530 52.037 -0.054 0.000 0.631 79 A CB -1.289 17.682 19.000 -0.048 0.000 0.822 79 A HN 0.480 nan 8.150 nan 0.000 0.447 83 G N 1.285 110.089 108.800 0.005 0.000 2.336 83 G HA2 -0.231 3.730 3.960 0.002 0.000 0.233 83 G HA3 -0.231 3.730 3.960 0.002 0.000 0.233 83 G C 0.411 175.318 174.900 0.011 0.000 1.053 83 G CA 0.760 45.863 45.100 0.004 0.000 0.625 83 G HN 0.957 nan 8.290 nan 0.000 0.511 84 K N 1.691 122.098 120.400 0.011 0.000 2.219 84 K HA 0.465 4.786 4.320 0.002 0.000 0.258 84 K C -2.382 174.263 176.600 0.075 0.000 1.008 84 K CA -1.108 55.194 56.287 0.025 0.000 0.928 84 K CB 0.633 33.129 32.500 -0.006 0.000 0.983 84 K HN 0.085 nan 8.250 nan 0.000 0.484 85 P HA 0.128 nan 4.420 nan 0.000 0.273 85 P C -1.326 176.068 177.300 0.156 0.000 1.428 85 P CA 0.090 63.235 63.100 0.075 0.000 0.995 85 P CB -0.221 31.495 31.700 0.027 0.000 1.286 86 F N 2.919 122.853 119.950 -0.027 0.000 2.654 86 F HA 0.538 5.066 4.527 0.001 0.000 0.314 86 F C -1.441 174.344 175.800 -0.025 0.000 1.116 86 F CA -0.756 57.230 58.000 -0.024 0.000 1.017 86 F CB 1.478 40.467 39.000 -0.017 0.000 1.285 86 F HN -0.041 nan 8.300 nan 0.000 0.448 90 C N 3.040 122.291 119.300 -0.081 0.000 2.200 90 C HA 0.462 4.923 4.460 0.002 0.000 0.328 90 C C 0.829 175.936 174.990 0.195 0.000 1.148 90 C CA -0.634 58.366 59.018 -0.030 0.000 1.624 90 C CB 0.389 28.032 27.740 -0.161 0.000 2.167 90 C HN 0.421 nan 8.230 nan 0.000 0.484 91 V N 4.135 124.042 119.914 -0.012 0.000 2.408 91 V HA 0.261 4.382 4.120 0.002 0.000 0.267 91 V C 0.644 176.618 176.094 -0.198 0.000 1.047 91 V CA 0.271 62.468 62.300 -0.173 0.000 0.937 91 V CB 1.323 32.751 31.823 -0.658 0.000 0.999 91 V HN 0.886 nan 8.190 nan 0.000 0.472 92 S N 5.396 120.892 115.700 -0.339 0.000 2.513 92 S HA 0.387 4.859 4.470 0.002 0.000 0.276 92 S C 0.932 175.242 174.600 -0.484 0.000 1.254 92 S CA -0.728 56.958 58.200 -0.857 0.000 1.053 92 S CB 0.628 63.286 63.200 -0.904 0.000 0.958 92 S HN 0.704 nan 8.310 nan 0.000 0.491 93 I N 0.649 120.926 120.570 -0.489 0.000 3.883 93 I HA 0.343 4.514 4.170 0.002 0.000 0.326 93 I C -0.317 175.685 176.117 -0.192 0.000 1.283 93 I CA -0.436 60.723 61.300 -0.235 0.000 1.161 93 I CB -0.442 37.486 38.000 -0.120 0.000 1.012 93 I HN 0.392 nan 8.210 nan 0.000 0.421 94 D N 3.481 123.682 120.400 -0.333 0.000 2.662 94 D HA -0.134 4.507 4.640 0.002 0.000 0.233 94 D C 1.296 177.556 176.300 -0.067 0.000 1.129 94 D CA 0.675 54.567 54.000 -0.180 0.000 0.851 94 D CB 0.755 41.368 40.800 -0.313 0.000 1.152 94 D HN 0.315 nan 8.370 nan 0.000 0.507 95 E N 2.019 122.238 120.200 0.033 0.000 2.114 95 E HA -0.172 4.179 4.350 0.002 0.000 0.199 95 E C 2.059 178.649 176.600 -0.017 0.000 1.008 95 E CA 1.756 58.163 56.400 0.010 0.000 0.810 95 E CB -0.277 29.438 29.700 0.025 0.000 0.739 95 E HN 0.605 nan 8.360 nan 0.000 0.456 96 G N -1.188 107.599 108.800 -0.021 0.000 2.956 96 G HA2 0.267 4.228 3.960 0.002 0.000 0.207 96 G HA3 0.267 4.228 3.960 0.002 0.000 0.207 96 G C 0.948 175.819 174.900 -0.049 0.000 1.162 96 G CA 0.458 45.541 45.100 -0.028 0.000 0.796 96 G HN 0.623 nan 8.290 nan 0.000 0.527 97 G N 0.905 109.661 108.800 -0.074 0.000 2.634 97 G HA2 -0.441 3.520 3.960 0.002 0.000 0.309 97 G HA3 -0.441 3.520 3.960 0.002 0.000 0.309 97 G C 1.299 176.151 174.900 -0.081 0.000 1.265 97 G CA 0.815 45.867 45.100 -0.079 0.000 0.998 97 G HN 0.490 nan 8.290 nan 0.000 0.551 98 K N -0.131 120.241 120.400 -0.046 0.000 2.057 98 K HA 0.007 4.328 4.320 0.002 0.000 0.207 98 K C 2.757 179.345 176.600 -0.021 0.000 1.049 98 K CA 2.260 58.531 56.287 -0.026 0.000 0.931 98 K CB -0.392 32.105 32.500 -0.003 0.000 0.714 98 K HN 0.371 nan 8.250 nan 0.000 0.440 99 V N 1.331 121.235 119.914 -0.016 0.000 2.358 99 V HA -0.202 3.919 4.120 0.002 0.000 0.246 99 V C 2.505 178.593 176.094 -0.009 0.000 1.047 99 V CA 1.823 64.121 62.300 -0.004 0.000 1.035 99 V CB -0.667 31.156 31.823 -0.000 0.000 0.658 99 V HN 0.455 nan 8.190 nan 0.000 0.452 100 A N -0.032 122.768 122.820 -0.032 0.000 1.908 100 A HA -0.159 4.162 4.320 0.002 0.000 0.218 100 A C 2.365 179.920 177.584 -0.050 0.000 1.181 100 A CA 2.194 54.207 52.037 -0.040 0.000 0.627 100 A CB -0.612 18.343 19.000 -0.075 0.000 0.818 100 A HN 0.362 nan 8.150 nan 0.000 0.445 101 V N -0.358 119.493 119.914 -0.106 0.000 2.379 101 V HA -0.215 3.906 4.120 0.002 0.000 0.245 101 V C 2.331 178.327 176.094 -0.162 0.000 1.044 101 V CA 2.109 64.304 62.300 -0.175 0.000 1.036 101 V CB -0.883 30.808 31.823 -0.220 0.000 0.664 101 V HN 0.612 nan 8.190 nan 0.000 0.453 102 E N 0.064 120.239 120.200 -0.041 0.000 2.118 102 E HA -0.239 4.112 4.350 0.002 0.000 0.195 102 E C 2.251 178.899 176.600 0.079 0.000 0.992 102 E CA 1.452 57.884 56.400 0.052 0.000 0.804 102 E CB -0.096 29.642 29.700 0.063 0.000 0.741 102 E HN 0.665 nan 8.360 nan 0.000 0.458 103 E N -0.377 119.863 120.200 0.067 0.000 2.107 103 E HA -0.157 4.194 4.350 0.002 0.000 0.191 103 E C 1.695 178.371 176.600 0.127 0.000 0.982 103 E CA 0.599 57.049 56.400 0.084 0.000 0.809 103 E CB -0.060 29.683 29.700 0.073 0.000 0.756 103 E HN 0.207 nan 8.360 nan 0.000 0.459 104 F N 0.522 120.456 119.950 -0.026 0.000 2.163 104 F HA -0.141 4.387 4.527 0.002 0.000 0.297 104 F C 1.707 177.570 175.800 0.104 0.000 1.094 104 F CA 1.036 59.038 58.000 0.005 0.000 1.290 104 F CB -0.118 38.868 39.000 -0.023 0.000 1.017 104 F HN -0.083 nan 8.300 nan 0.000 0.483 105 F N 1.113 121.062 119.950 -0.000 0.000 2.102 105 F HA -0.104 4.424 4.527 0.001 0.000 0.298 105 F C 2.586 178.271 175.800 -0.192 0.000 1.105 105 F CA 1.283 59.201 58.000 -0.137 0.000 1.239 105 F CB -1.374 37.652 39.000 0.044 0.000 0.991 105 F HN -0.066 nan 8.300 nan 0.000 0.474 106 R N 0.490 121.045 120.500 0.091 0.000 2.083 106 R HA -0.186 4.155 4.340 0.002 0.000 0.237 106 R C 2.063 178.317 176.300 -0.078 0.000 1.137 106 R CA 1.742 57.848 56.100 0.010 0.000 0.951 106 R CB -0.436 29.881 30.300 0.028 0.000 0.851 106 R HN 0.294 nan 8.270 nan 0.000 0.434 107 K N -0.342 119.991 120.400 -0.111 0.000 2.217 107 K HA -0.051 4.270 4.320 0.002 0.000 0.202 107 K C 1.993 178.419 176.600 -0.290 0.000 1.051 107 K CA 1.655 57.853 56.287 -0.149 0.000 0.952 107 K CB 0.040 32.484 32.500 -0.094 0.000 0.736 107 K HN 0.322 nan 8.250 nan 0.000 0.453 108 T N -2.936 111.309 114.554 -0.516 0.000 3.057 108 T HA 0.153 4.504 4.350 0.002 0.000 0.254 108 T C 1.466 175.733 174.700 -0.722 0.000 1.094 108 T CA 0.308 61.896 62.100 -0.854 0.000 1.088 108 T CB 0.292 68.123 68.868 -1.728 0.000 0.934 108 T HN 0.284 nan 8.240 nan 0.000 0.497 109 G N 1.376 109.929 108.800 -0.411 0.000 2.198 109 G HA2 -0.228 3.733 3.960 0.002 0.000 0.260 109 G HA3 -0.228 3.733 3.960 0.002 0.000 0.260 109 G C -0.028 174.795 174.900 -0.129 0.000 1.025 109 G CA -0.026 44.943 45.100 -0.219 0.000 0.769 109 G HN 0.640 nan 8.290 nan 0.000 0.507 110 F N -0.690 119.115 119.950 -0.242 0.000 2.380 110 F HA 0.696 5.224 4.527 0.002 0.000 0.321 110 F C 0.920 176.248 175.800 -0.788 0.000 1.103 110 F CA -0.451 57.306 58.000 -0.405 0.000 1.067 110 F CB 2.130 40.929 39.000 -0.334 0.000 1.265 110 F HN 0.058 nan 8.300 nan 0.000 0.517 111 T N 2.900 117.095 114.554 -0.598 0.000 3.071 111 T HA 0.635 4.986 4.350 0.002 0.000 0.311 111 T C -1.157 173.194 174.700 -0.582 0.000 1.042 111 T CA -0.427 61.189 62.100 -0.807 0.000 1.028 111 T CB 0.785 69.436 68.868 -0.362 0.000 1.068 111 T HN 0.445 nan 8.240 nan 0.000 0.451 112 L N 4.680 125.587 121.223 -0.526 0.000 2.415 112 L HA 0.623 4.964 4.340 0.002 0.000 0.256 112 L C -2.314 174.545 176.870 -0.019 0.000 1.010 112 L CA -2.453 52.266 54.840 -0.203 0.000 0.826 112 L CB 2.620 44.562 42.059 -0.195 0.000 1.405 112 L HN 0.428 nan 8.230 nan 0.000 0.410 113 P HA 0.205 nan 4.420 nan 0.000 0.273 113 P C -0.766 176.578 177.300 0.074 0.000 1.428 113 P CA -0.153 62.964 63.100 0.029 0.000 0.995 113 P CB 0.555 32.252 31.700 -0.005 0.000 1.286 114 V N 4.796 124.806 119.914 0.160 0.000 2.716 114 V HA 0.405 4.526 4.120 0.002 0.000 0.304 114 V C 0.438 176.609 176.094 0.127 0.000 1.053 114 V CA -0.575 61.857 62.300 0.219 0.000 0.984 114 V CB 1.485 33.522 31.823 0.356 0.000 1.021 114 V HN 0.346 nan 8.190 nan 0.000 0.467 115 L N 4.040 125.322 121.223 0.097 0.000 2.388 115 L HA 0.537 4.878 4.340 0.002 0.000 0.264 115 L C -1.415 175.439 176.870 -0.027 0.000 0.998 115 L CA -0.895 53.956 54.840 0.019 0.000 0.817 115 L CB 2.110 44.148 42.059 -0.035 0.000 1.338 115 L HN 0.299 nan 8.230 nan 0.000 0.414 116 L N 1.877 123.074 121.223 -0.043 0.000 2.282 116 L HA 0.382 4.724 4.340 0.002 0.000 0.288 116 L C -0.357 176.457 176.870 -0.092 0.000 1.033 116 L CA 0.006 54.799 54.840 -0.079 0.000 0.807 116 L CB 0.857 42.884 42.059 -0.054 0.000 1.209 116 L HN 0.518 nan 8.230 nan 0.000 0.423 117 D N 1.706 122.037 120.400 -0.115 0.000 2.739 117 D HA 0.458 5.099 4.640 0.002 0.000 0.335 117 D C 0.935 177.192 176.300 -0.071 0.000 1.216 117 D CA -0.083 53.867 54.000 -0.082 0.000 0.808 117 D CB 1.034 41.795 40.800 -0.065 0.000 1.121 117 D HN 0.559 nan 8.370 nan 0.000 0.499 118 A N 1.391 124.172 122.820 -0.065 0.000 1.902 118 A HA -0.143 4.178 4.320 0.002 0.000 0.217 118 A C 1.617 179.184 177.584 -0.030 0.000 1.181 118 A CA 1.677 53.681 52.037 -0.054 0.000 0.623 118 A CB -0.235 18.738 19.000 -0.045 0.000 0.818 118 A HN 0.487 nan 8.150 nan 0.000 0.443 119 D N -1.472 118.915 120.400 -0.022 0.000 2.319 119 D HA 0.010 4.652 4.640 0.002 0.000 0.230 119 D C 0.456 176.750 176.300 -0.011 0.000 1.094 119 D CA 0.439 54.431 54.000 -0.013 0.000 0.856 119 D CB -0.086 40.709 40.800 -0.009 0.000 0.915 119 D HN 0.354 nan 8.370 nan 0.000 0.517 120 K N -1.230 119.162 120.400 -0.014 0.000 3.495 120 K HA -0.307 4.014 4.320 0.002 0.000 0.315 120 K C 1.448 178.040 176.600 -0.014 0.000 1.301 120 K CA 0.996 57.274 56.287 -0.015 0.000 0.985 120 K CB -2.372 30.120 32.500 -0.014 0.000 1.244 120 K HN 0.291 nan 8.250 nan 0.000 0.433 121 R N 1.490 121.988 120.500 -0.002 0.000 2.113 121 R HA -0.123 4.218 4.340 0.002 0.000 0.244 121 R C 2.333 178.649 176.300 0.027 0.000 1.142 121 R CA 2.135 58.241 56.100 0.010 0.000 0.953 121 R CB -1.034 29.277 30.300 0.019 0.000 0.860 121 R HN 0.317 nan 8.270 nan 0.000 0.438 122 V N -0.025 119.915 119.914 0.042 0.000 2.453 122 V HA 0.035 4.156 4.120 0.002 0.000 0.247 122 V C 2.794 178.935 176.094 0.079 0.000 1.048 122 V CA 1.772 64.137 62.300 0.107 0.000 1.049 122 V CB -1.367 30.457 31.823 0.003 0.000 0.672 122 V HN 0.724 nan 8.190 nan 0.000 0.457 123 G N 0.331 109.093 108.800 -0.064 0.000 2.553 123 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 123 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 123 G C 1.663 176.414 174.900 -0.248 0.000 1.195 123 G CA 1.254 46.112 45.100 -0.404 0.000 0.779 123 G HN 0.470 nan 8.290 nan 0.000 0.577 124 K N -0.604 119.737 120.400 -0.098 0.000 2.063 124 K HA -0.010 4.311 4.320 0.002 0.000 0.208 124 K C 2.420 178.999 176.600 -0.036 0.000 1.048 124 K CA 0.885 57.138 56.287 -0.056 0.000 0.928 124 K CB -0.343 32.140 32.500 -0.028 0.000 0.713 124 K HN 0.202 nan 8.250 nan 0.000 0.442 125 L N 0.133 121.359 121.223 0.005 0.000 2.079 125 L HA -0.190 4.151 4.340 0.002 0.000 0.210 125 L C 1.479 178.293 176.870 -0.093 0.000 1.081 125 L CA 1.741 56.584 54.840 0.005 0.000 0.752 125 L CB -0.375 41.743 42.059 0.098 0.000 0.896 125 L HN 0.185 nan 8.230 nan 0.000 0.433 126 Y N -0.130 120.073 120.300 -0.161 0.000 2.462 126 Y HA 0.293 4.844 4.550 0.001 0.000 0.293 126 Y C 1.757 177.596 175.900 -0.102 0.000 1.195 126 Y CA 0.197 58.157 58.100 -0.232 0.000 1.276 126 Y CB -0.550 37.655 38.460 -0.425 0.000 1.082 126 Y HN 0.256 nan 8.280 nan 0.000 0.514 127 G N 1.337 110.131 108.800 -0.010 0.000 2.321 127 G HA2 -0.360 3.602 3.960 0.002 0.000 0.287 127 G HA3 -0.360 3.602 3.960 0.002 0.000 0.287 127 G C 0.454 175.381 174.900 0.045 0.000 1.018 127 G CA 0.542 45.654 45.100 0.020 0.000 0.855 127 G HN 0.460 nan 8.290 nan 0.000 0.507 128 T N -3.551 110.992 114.554 -0.019 0.000 2.856 128 T HA 0.521 4.872 4.350 0.002 0.000 0.306 128 T C 1.076 175.768 174.700 -0.014 0.000 1.062 128 T CA 0.767 62.851 62.100 -0.026 0.000 1.083 128 T CB 1.893 70.654 68.868 -0.177 0.000 0.984 128 T HN 0.158 nan 8.240 nan 0.000 0.542 129 T N 0.551 115.112 114.554 0.012 0.000 2.959 129 T HA 0.535 4.886 4.350 0.002 0.000 0.254 129 T C 0.600 175.320 174.700 0.033 0.000 1.003 129 T CA 0.447 62.559 62.100 0.021 0.000 0.950 129 T CB -0.031 68.854 68.868 0.028 0.000 1.090 129 T HN 1.146 nan 8.240 nan 0.000 0.503 130 G N 0.596 109.420 108.800 0.040 0.000 2.341 130 G HA2 0.476 4.437 3.960 0.002 0.000 0.299 130 G HA3 0.476 4.437 3.960 0.002 0.000 0.299 130 G C -1.958 172.986 174.900 0.073 0.000 1.274 130 G CA 0.035 45.179 45.100 0.073 0.000 0.853 130 G HN 0.651 nan 8.290 nan 0.000 0.493 131 V N -2.707 117.260 119.914 0.089 0.000 3.012 131 V HA 0.904 5.026 4.120 0.002 0.000 0.307 131 V C -2.879 173.268 176.094 0.088 0.000 1.166 131 V CA -1.964 60.385 62.300 0.083 0.000 0.974 131 V CB 1.776 33.608 31.823 0.015 0.000 1.040 131 V HN 0.787 nan 8.190 nan 0.000 0.428 132 P HA 0.648 nan 4.420 nan 0.000 0.282 132 P C -1.077 176.312 177.300 0.148 0.000 1.259 132 P CA -0.242 62.948 63.100 0.150 0.000 0.826 132 P CB 1.086 32.885 31.700 0.165 0.000 1.064 133 E N -0.412 119.907 120.200 0.198 0.000 2.278 133 E HA 0.486 4.837 4.350 0.002 0.000 0.272 133 E C -1.392 175.343 176.600 0.225 0.000 0.890 133 E CA -0.480 56.014 56.400 0.157 0.000 0.770 133 E CB 1.575 31.374 29.700 0.165 0.000 1.212 133 E HN 0.271 nan 8.360 nan 0.000 0.415 134 T N 3.112 117.683 114.554 0.028 0.000 2.921 134 T HA 0.503 4.854 4.350 0.002 0.000 0.297 134 T C -1.319 173.349 174.700 -0.054 0.000 1.013 134 T CA -0.489 61.657 62.100 0.077 0.000 0.990 134 T CB 0.413 69.317 68.868 0.060 0.000 1.023 134 T HN 0.212 nan 8.240 nan 0.000 0.447 135 F N 1.695 121.736 119.950 0.152 0.000 2.482 135 F HA 0.621 5.150 4.527 0.005 0.000 0.331 135 F C -0.030 175.866 175.800 0.159 0.000 1.115 135 F CA -0.950 57.170 58.000 0.200 0.000 0.955 135 F CB 1.661 40.828 39.000 0.279 0.000 1.136 135 F HN 0.182 nan 8.300 nan 0.000 0.452 136 V N 5.165 125.293 119.914 0.356 0.000 2.427 136 V HA 0.470 4.591 4.120 0.002 0.000 0.286 136 V C 0.006 176.275 176.094 0.292 0.000 1.034 136 V CA -0.638 61.848 62.300 0.310 0.000 0.893 136 V CB 1.490 33.542 31.823 0.382 0.000 0.982 136 V HN 0.520 nan 8.190 nan 0.000 0.452 137 I N 4.106 124.802 120.570 0.210 0.000 2.569 137 I HA 0.461 4.632 4.170 0.002 0.000 0.296 137 I C -0.659 175.522 176.117 0.107 0.000 1.028 137 I CA -0.794 60.601 61.300 0.159 0.000 1.082 137 I CB 2.289 40.359 38.000 0.117 0.000 1.264 137 I HN 0.683 nan 8.210 nan 0.000 0.429 138 D N 4.120 124.582 120.400 0.102 0.000 2.388 138 D HA 0.244 4.885 4.640 0.002 0.000 0.254 138 D C 0.752 177.049 176.300 -0.005 0.000 1.111 138 D CA -0.666 53.375 54.000 0.068 0.000 0.993 138 D CB 0.852 41.723 40.800 0.118 0.000 1.118 138 D HN 0.326 nan 8.370 nan 0.000 0.502 139 R N -0.724 119.718 120.500 -0.096 0.000 2.170 139 R HA -0.121 4.220 4.340 0.002 0.000 0.242 139 R C 1.375 177.502 176.300 -0.288 0.000 1.145 139 R CA 1.523 57.487 56.100 -0.227 0.000 0.984 139 R CB -0.718 29.375 30.300 -0.346 0.000 0.869 139 R HN 0.593 nan 8.270 nan 0.000 0.455 140 H N -1.688 117.385 119.070 0.004 0.000 2.539 140 H HA 0.280 4.837 4.556 0.002 0.000 0.267 140 H C 1.059 176.387 175.328 0.000 0.000 0.982 140 H CA 0.593 56.642 56.048 0.002 0.000 1.146 140 H CB 0.668 30.434 29.762 0.007 0.000 1.382 140 H HN 0.377 nan 8.280 nan 0.000 0.577 141 G N 0.180 109.020 108.800 0.067 0.000 2.134 141 G HA2 -0.234 3.727 3.960 0.002 0.000 0.209 141 G HA3 -0.234 3.727 3.960 0.002 0.000 0.209 141 G C -0.316 174.624 174.900 0.066 0.000 0.993 141 G CA 0.078 45.202 45.100 0.040 0.000 0.669 141 G HN 0.219 nan 8.290 nan 0.000 0.519 142 V N 1.611 121.585 119.914 0.099 0.000 2.483 142 V HA 0.528 4.649 4.120 0.002 0.000 0.295 142 V C 1.018 177.197 176.094 0.141 0.000 1.035 142 V CA -0.920 61.445 62.300 0.109 0.000 0.896 142 V CB 1.852 33.743 31.823 0.113 0.000 0.986 142 V HN 0.299 nan 8.190 nan 0.000 0.447 143 I N 4.826 125.489 120.570 0.155 0.000 2.505 143 I HA 0.008 4.179 4.170 0.002 0.000 0.287 143 I C 0.729 176.975 176.117 0.215 0.000 1.104 143 I CA -0.016 61.420 61.300 0.226 0.000 1.387 143 I CB 0.869 39.031 38.000 0.269 0.000 1.404 143 I HN 0.549 nan 8.210 nan 0.000 0.528 144 L N 5.268 126.637 121.223 0.243 0.000 2.145 144 L HA 0.113 4.454 4.340 0.002 0.000 0.201 144 L C 0.785 177.786 176.870 0.219 0.000 1.075 144 L CA 1.293 56.279 54.840 0.243 0.000 0.773 144 L CB -0.444 41.808 42.059 0.321 0.000 0.936 144 L HN 0.392 nan 8.230 nan 0.000 0.451 145 K N -0.474 120.063 120.400 0.228 0.000 2.501 145 K HA 0.444 4.765 4.320 0.002 0.000 0.252 145 K C -0.926 175.740 176.600 0.111 0.000 0.934 145 K CA -0.868 55.499 56.287 0.133 0.000 0.797 145 K CB 2.215 34.756 32.500 0.069 0.000 1.270 145 K HN 0.114 nan 8.250 nan 0.000 0.431 146 K N 2.368 122.769 120.400 0.002 0.000 2.323 146 K HA 0.631 4.953 4.320 0.002 0.000 0.259 146 K C -1.445 175.063 176.600 -0.154 0.000 0.947 146 K CA -0.624 55.535 56.287 -0.213 0.000 0.819 146 K CB 1.843 34.180 32.500 -0.272 0.000 1.109 146 K HN 0.391 nan 8.250 nan 0.000 0.429 147 V N 4.942 124.766 119.914 -0.150 0.000 2.483 147 V HA 0.290 4.411 4.120 0.002 0.000 0.297 147 V C -0.466 175.620 176.094 -0.015 0.000 1.027 147 V CA -0.948 61.338 62.300 -0.022 0.000 0.855 147 V CB 1.686 33.588 31.823 0.132 0.000 0.995 147 V HN 0.620 nan 8.190 nan 0.000 0.424 148 V N 2.346 122.251 119.914 -0.016 0.000 2.427 148 V HA 1.053 5.174 4.120 0.002 0.000 0.286 148 V C 0.528 176.647 176.094 0.041 0.000 1.034 148 V CA 0.237 62.545 62.300 0.014 0.000 0.893 148 V CB 0.510 32.333 31.823 0.001 0.000 0.982 148 V HN 1.706 nan 8.190 nan 0.000 0.452 149 G N 2.751 111.596 108.800 0.075 0.000 2.796 149 G HA2 0.321 4.282 3.960 0.002 0.000 0.571 149 G HA3 0.321 4.282 3.960 0.002 0.000 0.571 149 G C 0.169 175.134 174.900 0.108 0.000 1.370 149 G CA -0.015 45.132 45.100 0.079 0.000 0.856 149 G HN 2.187 nan 8.290 nan 0.000 0.538 153 W N 1.841 123.049 121.300 -0.154 0.000 2.937 153 W HA 0.138 4.800 4.660 0.003 0.000 0.245 153 W C 1.369 177.864 176.519 -0.041 0.000 1.306 153 W CA 0.257 57.558 57.345 -0.073 0.000 1.470 153 W CB 0.520 29.949 29.460 -0.053 0.000 1.132 153 W HN 0.512 nan 8.180 nan 0.000 0.675 154 D N -1.867 118.598 120.400 0.107 0.000 2.369 154 D HA -0.017 4.624 4.640 0.002 0.000 0.211 154 D C 0.187 176.572 176.300 0.142 0.000 1.077 154 D CA 0.133 54.191 54.000 0.096 0.000 0.842 154 D CB -0.112 40.724 40.800 0.060 0.000 0.947 154 D HN 0.095 nan 8.370 nan 0.000 0.509 155 H N -0.128 118.938 119.070 -0.007 0.000 2.815 155 H HA 0.034 4.590 4.556 0.001 0.000 0.350 155 H C -1.410 173.911 175.328 -0.012 0.000 1.080 155 H CA -1.429 54.602 56.048 -0.028 0.000 1.433 155 H CB 1.424 31.147 29.762 -0.066 0.000 1.432 155 H HN 0.027 nan 8.280 nan 0.000 0.592 156 P HA -0.204 nan 4.420 nan 0.000 0.216 156 P C 1.327 178.651 177.300 0.040 0.000 1.153 156 P CA 1.276 64.389 63.100 0.021 0.000 0.858 156 P CB 0.240 31.920 31.700 -0.032 0.000 0.789 157 E N -0.850 119.371 120.200 0.035 0.000 2.153 157 E HA -0.120 4.231 4.350 0.002 0.000 0.194 157 E C 2.146 178.802 176.600 0.092 0.000 0.988 157 E CA 1.279 57.707 56.400 0.047 0.000 0.811 157 E CB -1.773 27.934 29.700 0.011 0.000 0.746 157 E HN 0.183 nan 8.360 nan 0.000 0.466 158 V N 1.360 121.330 119.914 0.094 0.000 2.244 158 V HA -0.216 3.905 4.120 0.002 0.000 0.244 158 V C 2.427 178.642 176.094 0.201 0.000 1.042 158 V CA 1.712 64.101 62.300 0.149 0.000 1.006 158 V CB -0.645 31.259 31.823 0.134 0.000 0.641 158 V HN 0.368 nan 8.190 nan 0.000 0.446 159 I N 0.904 121.550 120.570 0.126 0.000 2.113 159 I HA -0.369 3.802 4.170 0.002 0.000 0.242 159 I C 2.744 178.904 176.117 0.071 0.000 1.057 159 I CA 2.408 63.749 61.300 0.068 0.000 1.314 159 I CB -1.529 36.489 38.000 0.029 0.000 1.022 159 I HN 0.375 nan 8.210 nan 0.000 0.408 160 A N 0.767 123.639 122.820 0.087 0.000 1.865 160 A HA -0.278 4.043 4.320 0.002 0.000 0.217 160 A C 2.308 179.956 177.584 0.107 0.000 1.191 160 A CA 1.807 53.890 52.037 0.078 0.000 0.623 160 A CB -1.197 17.849 19.000 0.076 0.000 0.826 160 A HN 0.430 nan 8.150 nan 0.000 0.444 161 F N 0.619 120.591 119.950 0.036 0.000 2.091 161 F HA -0.190 4.340 4.527 0.005 0.000 0.299 161 F C 1.878 177.720 175.800 0.071 0.000 1.103 161 F CA 1.970 60.002 58.000 0.053 0.000 1.228 161 F CB -0.317 38.721 39.000 0.063 0.000 0.984 161 F HN 0.147 nan 8.300 nan 0.000 0.477 162 L N 0.030 121.262 121.223 0.015 0.000 2.093 162 L HA -0.220 4.121 4.340 0.002 0.000 0.208 162 L C 2.242 179.060 176.870 -0.086 0.000 1.085 162 L CA 1.114 55.922 54.840 -0.052 0.000 0.755 162 L CB -0.846 41.282 42.059 0.115 0.000 0.904 162 L HN 0.156 nan 8.230 nan 0.000 0.435 163 N N 0.164 118.829 118.700 -0.058 0.000 2.120 163 N HA -0.225 4.516 4.740 0.002 0.000 0.188 163 N C 1.611 177.079 175.510 -0.069 0.000 1.024 163 N CA 1.157 54.175 53.050 -0.053 0.000 0.852 163 N CB -0.552 37.915 38.487 -0.033 0.000 1.003 163 N HN 0.319 nan 8.380 nan 0.000 0.424 164 N N 0.823 119.466 118.700 -0.095 0.000 2.334 164 N HA -0.164 4.577 4.740 0.002 0.000 0.187 164 N C 0.530 175.964 175.510 -0.127 0.000 1.016 164 N CA 0.889 53.877 53.050 -0.103 0.000 0.879 164 N CB 0.242 38.663 38.487 -0.110 0.000 0.965 164 N HN 0.295 nan 8.380 nan 0.000 0.438 165 E N -0.171 119.924 120.200 -0.176 0.000 2.190 165 E HA 0.118 4.469 4.350 0.002 0.000 0.191 165 E C 1.065 177.631 176.600 -0.058 0.000 0.978 165 E CA 0.720 57.043 56.400 -0.129 0.000 0.839 165 E CB 0.133 29.733 29.700 -0.168 0.000 0.787 165 E HN 0.379 nan 8.360 nan 0.000 0.473 166 L N 0.000 121.197 121.223 -0.043 0.000 2.949 166 L HA 0.000 4.341 4.340 0.002 0.000 0.249 166 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 166 L CB 0.000 42.072 42.059 0.021 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502