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 3h3i_1_C DATA FIRST_RESID 29 DATA SEQUENCE AVEKXAGDWW VTVNAFIDGK EVEDPFGAGH LQXSTYNTAS NSETEXWLDD DATA SEQUENCE LGNFWEYKLK VNVNYAARTF STTGFVDNVT YESKVKITDG KVLEKAATTP DATA SEQUENCE SGXPADSIVY XVQFDDDEDG LTYKVSGFRR TGFPADDF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.322 177.584 -0.437 0.000 1.274 29 A CA 0.000 51.904 52.037 -0.221 0.000 0.836 29 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 30 V N -1.928 117.809 119.914 -0.295 0.000 2.854 30 V HA 0.690 4.809 4.120 -0.000 0.000 0.366 30 V C 1.138 177.264 176.094 0.053 0.000 1.322 30 V CA 1.378 63.523 62.300 -0.259 0.000 1.243 30 V CB -0.955 30.872 31.823 0.006 0.000 1.337 30 V HN 0.889 nan 8.190 nan 0.000 0.585 31 E N 2.081 122.262 120.200 -0.031 0.000 2.164 31 E HA -0.262 4.088 4.350 -0.000 0.000 0.233 31 E C 1.510 178.231 176.600 0.202 0.000 1.073 31 E CA 3.111 59.568 56.400 0.095 0.000 0.941 31 E CB -1.087 28.660 29.700 0.077 0.000 0.820 31 E HN 1.317 nan 8.360 nan 0.000 0.486 35 G N 0.350 109.153 108.800 0.005 0.000 2.328 35 G HA2 0.529 4.489 3.960 -0.000 0.000 0.295 35 G HA3 0.529 4.489 3.960 -0.000 0.000 0.295 35 G C -2.445 172.069 174.900 -0.644 0.000 1.413 35 G CA -0.641 44.164 45.100 -0.492 0.000 0.817 35 G HN 0.658 nan 8.290 nan 0.000 0.546 36 D N 0.088 120.017 120.400 -0.785 0.000 2.256 36 D HA 0.579 5.219 4.640 -0.000 0.000 0.240 36 D C -0.895 174.948 176.300 -0.762 0.000 1.062 36 D CA 0.307 53.965 54.000 -0.570 0.000 0.832 36 D CB 1.261 41.834 40.800 -0.379 0.000 1.135 36 D HN 0.355 nan 8.370 nan 0.000 0.484 37 W N 1.332 122.494 121.300 -0.229 0.000 2.864 37 W HA 0.492 5.152 4.660 -0.000 0.000 0.343 37 W C -0.689 175.607 176.519 -0.372 0.000 1.109 37 W CA -1.013 56.186 57.345 -0.242 0.000 1.192 37 W CB 1.122 30.522 29.460 -0.100 0.000 1.426 37 W HN 0.245 nan 8.180 nan 0.000 0.529 38 W N 3.101 124.299 121.300 -0.170 0.000 2.329 38 W HA 0.545 5.205 4.660 -0.000 0.000 0.312 38 W C -0.286 176.170 176.519 -0.105 0.000 1.054 38 W CA -0.788 56.446 57.345 -0.185 0.000 1.245 38 W CB 1.219 30.471 29.460 -0.347 0.000 1.255 38 W HN 0.171 nan 8.180 nan 0.000 0.436 39 V N 0.717 120.771 119.914 0.233 0.000 3.126 39 V HA 0.891 5.010 4.120 -0.000 0.000 0.314 39 V C -0.175 175.914 176.094 -0.009 0.000 1.138 39 V CA -0.943 61.420 62.300 0.104 0.000 1.034 39 V CB 1.467 33.312 31.823 0.037 0.000 1.075 39 V HN 0.420 nan 8.190 nan 0.000 0.442 40 T N -0.973 113.511 114.554 -0.116 0.000 2.924 40 T HA 0.816 5.166 4.350 -0.000 0.000 0.291 40 T C -0.817 173.757 174.700 -0.210 0.000 1.045 40 T CA -0.767 61.198 62.100 -0.224 0.000 1.015 40 T CB 1.711 70.388 68.868 -0.319 0.000 1.103 40 T HN 0.991 nan 8.240 nan 0.000 0.496 41 V N 2.750 122.525 119.914 -0.232 0.000 2.407 41 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 41 V C -0.641 175.416 176.094 -0.062 0.000 1.018 41 V CA -0.925 61.218 62.300 -0.261 0.000 0.842 41 V CB 1.125 32.538 31.823 -0.683 0.000 0.996 41 V HN 0.859 nan 8.190 nan 0.000 0.426 42 N N 2.493 121.164 118.700 -0.048 0.000 2.477 42 N HA 0.886 5.626 4.740 -0.000 0.000 0.284 42 N C -0.352 175.169 175.510 0.018 0.000 1.182 42 N CA -0.377 52.644 53.050 -0.049 0.000 0.949 42 N CB 2.086 40.459 38.487 -0.190 0.000 1.204 42 N HN 0.854 nan 8.380 nan 0.000 0.526 43 A N 0.244 123.016 122.820 -0.080 0.000 2.475 43 A HA 0.686 5.006 4.320 -0.000 0.000 0.301 43 A C -1.503 175.884 177.584 -0.328 0.000 1.059 43 A CA -0.605 51.356 52.037 -0.126 0.000 0.710 43 A CB 0.548 19.568 19.000 0.034 0.000 1.288 43 A HN 0.488 nan 8.150 nan 0.000 0.408 44 F N 1.478 121.360 119.950 -0.113 0.000 2.390 44 F HA 0.508 5.035 4.527 -0.000 0.000 0.361 44 F C 0.094 175.844 175.800 -0.082 0.000 1.124 44 F CA 0.121 58.072 58.000 -0.083 0.000 1.149 44 F CB 0.911 39.858 39.000 -0.087 0.000 1.160 44 F HN 0.267 nan 8.300 nan 0.000 0.501 45 I N 3.945 124.549 120.570 0.055 0.000 2.389 45 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 45 I C -0.587 175.554 176.117 0.039 0.000 0.999 45 I CA -0.729 60.588 61.300 0.029 0.000 1.129 45 I CB 1.461 39.459 38.000 -0.004 0.000 1.288 45 I HN 0.511 nan 8.210 nan 0.000 0.444 46 D N 5.228 125.649 120.400 0.036 0.000 2.708 46 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 46 D C 1.093 177.419 176.300 0.042 0.000 1.146 46 D CA 1.580 55.598 54.000 0.029 0.000 0.662 46 D CB -1.076 39.735 40.800 0.018 0.000 1.059 46 D HN 1.155 nan 8.370 nan 0.000 0.428 47 G N -1.691 107.149 108.800 0.067 0.000 2.179 47 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.257 47 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.257 47 G C 0.310 175.284 174.900 0.123 0.000 1.010 47 G CA 1.258 46.407 45.100 0.082 0.000 0.736 47 G HN 1.089 nan 8.290 nan 0.000 0.513 48 K N 0.084 120.562 120.400 0.130 0.000 2.443 48 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 48 K C -0.118 176.496 176.600 0.023 0.000 0.933 48 K CA 0.016 56.356 56.287 0.089 0.000 0.792 48 K CB 1.357 33.876 32.500 0.031 0.000 1.185 48 K HN 0.634 nan 8.250 nan 0.000 0.425 49 E N 1.858 122.018 120.200 -0.066 0.000 2.220 49 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 49 E C -0.761 175.689 176.600 -0.251 0.000 1.099 49 E CA -0.277 55.862 56.400 -0.434 0.000 0.907 49 E CB 0.553 29.983 29.700 -0.450 0.000 1.022 49 E HN 0.379 nan 8.360 nan 0.000 0.428 50 V N 5.333 125.101 119.914 -0.243 0.000 2.439 50 V HA 0.116 4.236 4.120 -0.000 0.000 0.282 50 V C 0.285 176.312 176.094 -0.112 0.000 1.039 50 V CA -0.651 61.575 62.300 -0.124 0.000 0.913 50 V CB 1.506 33.285 31.823 -0.074 0.000 0.983 50 V HN 0.690 nan 8.190 nan 0.000 0.460 51 E N 3.166 123.323 120.200 -0.072 0.000 2.257 51 E HA 0.054 4.404 4.350 -0.000 0.000 0.278 51 E C 0.101 176.693 176.600 -0.012 0.000 1.049 51 E CA 0.005 56.373 56.400 -0.053 0.000 0.876 51 E CB 0.473 30.149 29.700 -0.040 0.000 1.035 51 E HN 0.752 nan 8.360 nan 0.000 0.419 52 D N 4.009 124.411 120.400 0.003 0.000 2.829 52 D HA -0.167 4.473 4.640 -0.000 0.000 0.219 52 D C -1.439 174.937 176.300 0.127 0.000 1.239 52 D CA 0.094 54.135 54.000 0.068 0.000 0.685 52 D CB -0.023 40.785 40.800 0.014 0.000 0.950 52 D HN 0.306 nan 8.370 nan 0.000 0.398 53 P HA -0.151 nan 4.420 nan 0.000 0.222 53 P C 1.375 178.682 177.300 0.012 0.000 1.147 53 P CA 0.886 64.015 63.100 0.049 0.000 0.790 53 P CB -0.132 31.562 31.700 -0.010 0.000 0.780 54 F N -0.341 119.702 119.950 0.154 0.000 2.789 54 F HA 0.342 4.869 4.527 -0.000 0.000 0.300 54 F C 1.856 177.715 175.800 0.097 0.000 1.132 54 F CA 0.769 58.853 58.000 0.140 0.000 1.404 54 F CB -0.915 38.210 39.000 0.208 0.000 1.114 54 F HN 0.014 nan 8.300 nan 0.000 0.584 55 G N 0.535 109.480 108.800 0.242 0.000 2.198 55 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 55 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 55 G C 1.233 176.229 174.900 0.160 0.000 1.025 55 G CA 0.358 45.549 45.100 0.151 0.000 0.769 55 G HN 0.576 nan 8.290 nan 0.000 0.507 56 A N -0.642 122.300 122.820 0.203 0.000 2.119 56 A HA 0.517 4.837 4.320 -0.000 0.000 0.217 56 A C 2.680 180.331 177.584 0.112 0.000 1.153 56 A CA 1.908 54.050 52.037 0.174 0.000 0.692 56 A CB -0.491 18.643 19.000 0.222 0.000 0.799 56 A HN 2.679 nan 8.150 nan 0.000 0.458 57 G N -1.024 107.808 108.800 0.054 0.000 2.575 57 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 57 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 57 G C -0.336 174.495 174.900 -0.116 0.000 1.264 57 G CA 0.299 45.394 45.100 -0.008 0.000 0.935 57 G HN 0.815 nan 8.290 nan 0.000 0.568 58 H N -0.356 118.659 119.070 -0.092 0.000 2.646 58 H HA 0.655 5.211 4.556 -0.000 0.000 0.325 58 H C 0.658 176.127 175.328 0.236 0.000 1.075 58 H CA -0.025 55.945 56.048 -0.130 0.000 1.421 58 H CB 0.824 30.086 29.762 -0.834 0.000 1.461 58 H HN 0.533 nan 8.280 nan 0.000 0.525 59 L N 2.598 124.040 121.223 0.366 0.000 2.354 59 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 59 L C 0.125 177.081 176.870 0.143 0.000 1.005 59 L CA -0.951 54.064 54.840 0.292 0.000 0.819 59 L CB 1.974 44.118 42.059 0.141 0.000 1.311 59 L HN 0.551 nan 8.230 nan 0.000 0.423 63 T N 0.176 114.898 114.554 0.280 0.000 2.893 63 T HA 0.881 5.231 4.350 -0.000 0.000 0.293 63 T C -1.225 173.559 174.700 0.139 0.000 1.027 63 T CA -0.763 61.365 62.100 0.047 0.000 0.988 63 T CB 1.183 70.073 68.868 0.037 0.000 1.043 63 T HN 0.854 nan 8.240 nan 0.000 0.461 64 Y N -0.581 119.782 120.300 0.105 0.000 2.638 64 Y HA 0.679 5.229 4.550 -0.000 0.000 0.335 64 Y C -0.580 175.405 175.900 0.141 0.000 1.155 64 Y CA -1.668 56.489 58.100 0.095 0.000 1.046 64 Y CB 0.350 38.842 38.460 0.053 0.000 1.303 64 Y HN 0.476 nan 8.280 nan 0.000 0.460 65 N N 1.064 119.930 118.700 0.276 0.000 2.381 65 N HA 0.168 4.908 4.740 -0.000 0.000 0.241 65 N C 0.067 175.769 175.510 0.320 0.000 1.279 65 N CA 0.406 53.566 53.050 0.184 0.000 0.896 65 N CB 0.661 39.213 38.487 0.109 0.000 1.118 65 N HN 0.875 nan 8.380 nan 0.000 0.438 66 T N -2.936 111.743 114.554 0.208 0.000 2.828 66 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 66 T C 1.358 176.199 174.700 0.236 0.000 1.019 66 T CA -0.331 61.952 62.100 0.305 0.000 1.031 66 T CB 0.749 69.672 68.868 0.092 0.000 1.001 66 T HN 0.447 nan 8.240 nan 0.000 0.531 67 A N 1.287 124.257 122.820 0.249 0.000 1.978 67 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 67 A C 2.450 180.085 177.584 0.085 0.000 1.170 67 A CA 1.750 53.871 52.037 0.139 0.000 0.636 67 A CB -1.300 17.773 19.000 0.122 0.000 0.810 67 A HN 1.138 nan 8.150 nan 0.000 0.448 68 S N -1.059 114.688 115.700 0.079 0.000 2.603 68 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 68 S C 0.720 175.334 174.600 0.023 0.000 0.967 68 S CA 0.469 58.694 58.200 0.040 0.000 0.920 68 S CB -0.425 62.793 63.200 0.030 0.000 0.773 68 S HN 0.601 nan 8.310 nan 0.000 0.529 69 N N 1.546 120.266 118.700 0.033 0.000 2.738 69 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 69 N C -0.291 175.208 175.510 -0.019 0.000 1.047 69 N CA 0.798 53.854 53.050 0.010 0.000 0.707 69 N CB -1.925 36.561 38.487 -0.002 0.000 0.937 69 N HN 0.609 nan 8.380 nan 0.000 0.545 70 S N -0.656 115.031 115.700 -0.021 0.000 2.568 70 S HA 0.424 4.893 4.470 -0.000 0.000 0.282 70 S C 1.456 176.018 174.600 -0.063 0.000 1.338 70 S CA 0.868 59.041 58.200 -0.044 0.000 1.045 70 S CB 0.925 64.089 63.200 -0.060 0.000 0.873 70 S HN 0.481 nan 8.310 nan 0.000 0.516 71 E N 1.370 121.531 120.200 -0.064 0.000 2.452 71 E HA 0.074 4.424 4.350 -0.000 0.000 0.197 71 E C 1.622 178.199 176.600 -0.039 0.000 1.022 71 E CA 0.786 57.138 56.400 -0.080 0.000 0.890 71 E CB -0.404 29.250 29.700 -0.077 0.000 0.918 71 E HN 0.891 nan 8.360 nan 0.000 0.496 72 T N -3.404 111.127 114.554 -0.038 0.000 3.044 72 T HA 0.357 4.707 4.350 -0.000 0.000 0.260 72 T C 0.486 175.153 174.700 -0.054 0.000 1.019 72 T CA 0.138 62.222 62.100 -0.027 0.000 0.921 72 T CB 0.323 69.173 68.868 -0.029 0.000 1.053 72 T HN 0.317 nan 8.240 nan 0.000 0.533 76 L N 3.437 124.559 121.223 -0.168 0.000 2.381 76 L HA 0.693 5.033 4.340 -0.000 0.000 0.274 76 L C -1.357 175.427 176.870 -0.144 0.000 0.988 76 L CA -0.243 54.457 54.840 -0.233 0.000 0.824 76 L CB 1.232 43.117 42.059 -0.289 0.000 1.263 76 L HN 0.317 nan 8.230 nan 0.000 0.410 77 D N 3.075 123.383 120.400 -0.153 0.000 2.855 77 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 77 D C -0.222 175.987 176.300 -0.151 0.000 1.277 77 D CA -0.292 53.640 54.000 -0.113 0.000 0.918 77 D CB 1.794 42.624 40.800 0.051 0.000 1.462 77 D HN 0.693 nan 8.370 nan 0.000 0.559 78 D N 4.214 124.427 120.400 -0.311 0.000 2.340 78 D HA -0.035 4.605 4.640 -0.000 0.000 0.220 78 D C 1.141 177.416 176.300 -0.043 0.000 1.039 78 D CA -0.106 53.775 54.000 -0.198 0.000 0.866 78 D CB -0.280 40.348 40.800 -0.286 0.000 0.913 78 D HN 0.590 nan 8.370 nan 0.000 0.523 79 L N -0.667 120.536 121.223 -0.033 0.000 3.976 79 L HA -0.276 4.064 4.340 -0.000 0.000 0.418 79 L C 1.364 178.241 176.870 0.011 0.000 1.177 79 L CA 0.304 55.139 54.840 -0.008 0.000 0.968 79 L CB -2.117 39.927 42.059 -0.024 0.000 1.933 79 L HN 0.405 nan 8.230 nan 0.000 0.976 80 G N -1.329 107.493 108.800 0.036 0.000 2.168 80 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 80 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 80 G C 0.665 175.598 174.900 0.054 0.000 0.977 80 G CA 0.626 45.756 45.100 0.050 0.000 0.659 80 G HN 0.498 nan 8.290 nan 0.000 0.533 81 N N -1.137 117.613 118.700 0.082 0.000 2.424 81 N HA 0.208 4.948 4.740 -0.000 0.000 0.178 81 N C 1.202 176.826 175.510 0.190 0.000 1.060 81 N CA 1.117 54.231 53.050 0.108 0.000 0.901 81 N CB -0.025 38.520 38.487 0.096 0.000 0.979 81 N HN 0.546 nan 8.380 nan 0.000 0.451 82 F N -1.248 118.731 119.950 0.049 0.000 2.060 82 F HA 0.259 4.786 4.527 -0.000 0.000 0.218 82 F C 1.279 177.080 175.800 0.001 0.000 1.186 82 F CA -0.256 57.757 58.000 0.023 0.000 1.281 82 F CB -0.364 38.702 39.000 0.110 0.000 1.741 82 F HN -0.092 nan 8.300 nan 0.000 0.359 83 W N 1.948 123.078 121.300 -0.284 0.000 3.003 83 W HA 0.196 4.856 4.660 -0.000 0.000 0.257 83 W C -0.510 175.994 176.519 -0.026 0.000 1.308 83 W CA 1.378 58.417 57.345 -0.510 0.000 1.529 83 W CB -0.007 28.858 29.460 -0.992 0.000 1.115 83 W HN 0.375 nan 8.180 nan 0.000 0.659 84 E N 0.139 120.579 120.200 0.399 0.000 3.243 84 E HA -0.254 4.096 4.350 -0.000 0.000 0.178 84 E C -1.313 175.628 176.600 0.569 0.000 1.421 84 E CA 0.562 57.180 56.400 0.363 0.000 0.787 84 E CB -2.338 27.496 29.700 0.223 0.000 1.099 84 E HN 0.330 nan 8.360 nan 0.000 0.396 85 Y N -0.611 119.863 120.300 0.290 0.000 2.534 85 Y HA 0.769 5.318 4.550 -0.000 0.000 0.345 85 Y C -0.884 175.141 175.900 0.208 0.000 1.031 85 Y CA -1.534 56.722 58.100 0.260 0.000 1.022 85 Y CB 1.779 40.448 38.460 0.348 0.000 1.292 85 Y HN 0.119 nan 8.280 nan 0.000 0.459 86 K N 4.940 125.474 120.400 0.223 0.000 2.588 86 K HA 0.747 5.066 4.320 -0.000 0.000 0.250 86 K C -2.164 174.620 176.600 0.306 0.000 0.972 86 K CA -0.674 55.713 56.287 0.167 0.000 0.821 86 K CB 1.834 34.396 32.500 0.105 0.000 1.249 86 K HN 1.018 nan 8.250 nan 0.000 0.442 87 L N -0.413 121.000 121.223 0.317 0.000 2.600 87 L HA 0.626 4.966 4.340 -0.000 0.000 0.257 87 L C -1.388 175.468 176.870 -0.024 0.000 1.048 87 L CA -1.331 53.645 54.840 0.227 0.000 0.869 87 L CB 1.751 43.881 42.059 0.119 0.000 1.482 87 L HN 0.363 nan 8.230 nan 0.000 0.408 88 K N 1.165 121.331 120.400 -0.389 0.000 2.174 88 K HA 0.644 4.964 4.320 -0.000 0.000 0.275 88 K C -0.679 175.736 176.600 -0.308 0.000 1.015 88 K CA -0.686 55.238 56.287 -0.606 0.000 0.933 88 K CB 2.035 34.061 32.500 -0.790 0.000 1.025 88 K HN 0.564 nan 8.250 nan 0.000 0.463 89 V N -0.495 119.253 119.914 -0.277 0.000 2.769 89 V HA 0.424 4.544 4.120 -0.000 0.000 0.312 89 V C -0.400 175.615 176.094 -0.131 0.000 1.061 89 V CA -1.276 60.934 62.300 -0.150 0.000 0.931 89 V CB 1.738 33.519 31.823 -0.070 0.000 1.010 89 V HN 0.607 nan 8.190 nan 0.000 0.433 90 N N 1.518 120.176 118.700 -0.070 0.000 2.530 90 N HA 0.555 5.295 4.740 -0.000 0.000 0.273 90 N C -0.684 174.834 175.510 0.014 0.000 1.173 90 N CA -0.108 52.912 53.050 -0.050 0.000 0.967 90 N CB 1.934 40.394 38.487 -0.046 0.000 1.109 90 N HN 0.654 nan 8.380 nan 0.000 0.453 91 V N 1.845 121.769 119.914 0.016 0.000 2.823 91 V HA 0.323 4.443 4.120 -0.000 0.000 0.312 91 V C -0.051 176.087 176.094 0.074 0.000 1.072 91 V CA -0.930 61.416 62.300 0.076 0.000 0.937 91 V CB 2.085 33.950 31.823 0.071 0.000 1.013 91 V HN 0.640 nan 8.190 nan 0.000 0.430 92 N N 2.001 120.758 118.700 0.095 0.000 2.626 92 N HA 0.188 4.928 4.740 -0.000 0.000 0.249 92 N C 0.127 175.710 175.510 0.121 0.000 1.021 92 N CA -0.423 52.677 53.050 0.083 0.000 0.886 92 N CB 0.853 39.363 38.487 0.038 0.000 1.149 92 N HN 0.693 nan 8.380 nan 0.000 0.517 93 Y N 3.719 124.033 120.300 0.023 0.000 2.224 93 Y HA -0.103 4.447 4.550 -0.000 0.000 0.289 93 Y C 2.051 177.970 175.900 0.031 0.000 1.146 93 Y CA 2.208 60.327 58.100 0.031 0.000 1.182 93 Y CB -0.028 38.446 38.460 0.023 0.000 0.983 93 Y HN 0.658 nan 8.280 nan 0.000 0.524 94 A N 0.176 123.039 122.820 0.071 0.000 1.865 94 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 94 A C 2.328 179.876 177.584 -0.059 0.000 1.191 94 A CA 2.121 54.156 52.037 -0.002 0.000 0.623 94 A CB -1.446 17.576 19.000 0.036 0.000 0.826 94 A HN 0.518 nan 8.150 nan 0.000 0.444 95 A N -1.923 120.878 122.820 -0.032 0.000 2.208 95 A HA 0.243 4.563 4.320 -0.000 0.000 0.209 95 A C 1.159 178.714 177.584 -0.050 0.000 1.161 95 A CA 0.635 52.650 52.037 -0.037 0.000 0.782 95 A CB -0.344 18.642 19.000 -0.022 0.000 0.816 95 A HN 0.506 nan 8.150 nan 0.000 0.477 96 R N -0.076 120.379 120.500 -0.074 0.000 3.416 96 R HA -0.148 4.192 4.340 -0.000 0.000 0.263 96 R C -0.143 176.182 176.300 0.042 0.000 1.053 96 R CA 0.911 56.979 56.100 -0.052 0.000 0.705 96 R CB -2.618 27.628 30.300 -0.090 0.000 1.124 96 R HN 0.742 nan 8.270 nan 0.000 0.444 97 T N -1.996 112.588 114.554 0.049 0.000 2.942 97 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 97 T C -0.200 174.580 174.700 0.134 0.000 1.044 97 T CA -0.845 61.264 62.100 0.015 0.000 1.023 97 T CB 2.057 70.887 68.868 -0.063 0.000 1.123 97 T HN 0.320 nan 8.240 nan 0.000 0.512 98 F N -1.203 118.706 119.950 -0.068 0.000 2.654 98 F HA 0.839 5.366 4.527 -0.000 0.000 0.308 98 F C -0.800 174.935 175.800 -0.109 0.000 1.108 98 F CA -0.830 57.115 58.000 -0.092 0.000 0.957 98 F CB 1.370 40.301 39.000 -0.115 0.000 1.309 98 F HN 1.074 nan 8.300 nan 0.000 0.446 99 S N -0.312 115.398 115.700 0.017 0.000 2.627 99 S HA 0.698 5.168 4.470 -0.000 0.000 0.268 99 S C -1.051 173.512 174.600 -0.062 0.000 1.130 99 S CA -0.449 57.701 58.200 -0.083 0.000 0.819 99 S CB 1.083 64.197 63.200 -0.143 0.000 1.100 99 S HN 1.337 nan 8.310 nan 0.000 0.465 100 T N -0.842 113.646 114.554 -0.110 0.000 2.944 100 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 100 T C -0.255 174.370 174.700 -0.124 0.000 1.010 100 T CA -0.636 61.391 62.100 -0.121 0.000 1.025 100 T CB 1.223 69.997 68.868 -0.157 0.000 1.079 100 T HN 0.651 nan 8.240 nan 0.000 0.516 101 T N 2.353 116.847 114.554 -0.099 0.000 2.891 101 T HA 0.592 4.941 4.350 -0.000 0.000 0.315 101 T C 0.974 175.629 174.700 -0.075 0.000 1.054 101 T CA 0.444 62.496 62.100 -0.080 0.000 0.958 101 T CB -0.321 68.513 68.868 -0.056 0.000 1.008 101 T HN 1.276 nan 8.240 nan 0.000 0.521 102 G N 3.462 112.200 108.800 -0.104 0.000 2.562 102 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.250 102 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.250 102 G C -0.617 174.163 174.900 -0.201 0.000 1.269 102 G CA -0.677 44.376 45.100 -0.079 0.000 0.919 102 G HN 0.566 nan 8.290 nan 0.000 0.574 103 F N 0.190 120.112 119.950 -0.048 0.000 2.411 103 F HA 0.598 5.125 4.527 -0.000 0.000 0.350 103 F C 0.933 176.711 175.800 -0.036 0.000 1.114 103 F CA -0.408 57.563 58.000 -0.049 0.000 1.135 103 F CB 1.827 40.803 39.000 -0.040 0.000 1.120 103 F HN 0.321 nan 8.300 nan 0.000 0.495 104 V N 2.788 122.750 119.914 0.080 0.000 2.815 104 V HA 0.275 4.395 4.120 -0.000 0.000 0.314 104 V C -0.554 175.584 176.094 0.074 0.000 1.064 104 V CA -1.095 61.233 62.300 0.047 0.000 0.952 104 V CB 2.033 33.844 31.823 -0.018 0.000 1.020 104 V HN 0.490 nan 8.190 nan 0.000 0.439 105 D N 2.725 123.161 120.400 0.060 0.000 2.458 105 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 105 D C 0.074 176.421 176.300 0.078 0.000 1.146 105 D CA 0.320 54.358 54.000 0.063 0.000 0.877 105 D CB 0.292 41.127 40.800 0.058 0.000 1.176 105 D HN 0.497 nan 8.370 nan 0.000 0.461 106 N N 1.636 120.370 118.700 0.056 0.000 2.520 106 N HA 0.006 4.746 4.740 -0.000 0.000 0.273 106 N C 0.411 175.967 175.510 0.077 0.000 1.155 106 N CA -0.257 52.835 53.050 0.070 0.000 0.967 106 N CB 1.266 39.716 38.487 -0.062 0.000 1.092 106 N HN 0.047 nan 8.380 nan 0.000 0.457 107 V N 2.461 122.462 119.914 0.146 0.000 3.506 107 V HA -0.036 4.084 4.120 -0.000 0.000 0.263 107 V C 1.619 177.776 176.094 0.106 0.000 1.203 107 V CA 1.139 63.522 62.300 0.139 0.000 1.133 107 V CB -0.337 31.610 31.823 0.208 0.000 0.802 107 V HN 0.742 nan 8.190 nan 0.000 0.459 108 T N 0.145 114.772 114.554 0.122 0.000 2.894 108 T HA 0.067 4.417 4.350 -0.000 0.000 0.258 108 T C 0.368 175.211 174.700 0.238 0.000 1.043 108 T CA 1.362 63.561 62.100 0.164 0.000 1.141 108 T CB -0.062 68.940 68.868 0.224 0.000 0.873 108 T HN 0.657 nan 8.240 nan 0.000 0.449 109 Y N -0.405 119.965 120.300 0.117 0.000 2.705 109 Y HA 0.635 5.185 4.550 -0.000 0.000 0.332 109 Y C -0.871 175.097 175.900 0.115 0.000 1.221 109 Y CA -1.785 56.371 58.100 0.094 0.000 1.059 109 Y CB 0.928 39.432 38.460 0.073 0.000 1.298 109 Y HN -0.159 nan 8.280 nan 0.000 0.459 110 E N 2.135 122.430 120.200 0.158 0.000 2.003 110 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 110 E C -0.919 175.671 176.600 -0.016 0.000 1.132 110 E CA 0.174 56.606 56.400 0.054 0.000 0.888 110 E CB 0.192 29.962 29.700 0.117 0.000 1.056 110 E HN 0.813 nan 8.360 nan 0.000 0.399 111 S N 3.266 118.881 115.700 -0.143 0.000 2.683 111 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 111 S C -1.179 173.415 174.600 -0.010 0.000 1.165 111 S CA -1.160 57.000 58.200 -0.067 0.000 0.840 111 S CB 1.295 64.405 63.200 -0.149 0.000 1.169 111 S HN 0.331 nan 8.310 nan 0.000 0.490 112 K N 0.046 120.495 120.400 0.081 0.000 2.435 112 K HA 0.830 5.150 4.320 -0.000 0.000 0.251 112 K C -1.719 175.044 176.600 0.272 0.000 0.954 112 K CA -0.895 55.491 56.287 0.164 0.000 0.820 112 K CB 2.405 35.020 32.500 0.193 0.000 1.292 112 K HN 0.514 nan 8.250 nan 0.000 0.436 113 V N 1.509 121.552 119.914 0.216 0.000 2.841 113 V HA 0.422 4.541 4.120 -0.000 0.000 0.310 113 V C -1.050 174.885 176.094 -0.265 0.000 1.090 113 V CA -0.930 61.369 62.300 -0.002 0.000 0.930 113 V CB 2.092 33.887 31.823 -0.046 0.000 1.014 113 V HN 0.674 nan 8.190 nan 0.000 0.425 114 K N 4.050 124.055 120.400 -0.659 0.000 2.376 114 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 114 K C -1.637 174.669 176.600 -0.490 0.000 0.939 114 K CA -0.621 55.159 56.287 -0.844 0.000 0.809 114 K CB 1.428 32.910 32.500 -1.696 0.000 1.121 114 K HN 0.522 nan 8.250 nan 0.000 0.425 115 I N 3.380 123.764 120.570 -0.311 0.000 2.404 115 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 115 I C -0.322 175.690 176.117 -0.175 0.000 0.992 115 I CA -0.528 60.674 61.300 -0.164 0.000 1.149 115 I CB 1.706 39.650 38.000 -0.093 0.000 1.315 115 I HN 0.663 nan 8.210 nan 0.000 0.446 116 T N 3.771 118.240 114.554 -0.142 0.000 2.900 116 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 116 T C -0.576 174.011 174.700 -0.189 0.000 1.044 116 T CA -0.401 61.595 62.100 -0.173 0.000 0.995 116 T CB 1.767 70.535 68.868 -0.166 0.000 1.072 116 T HN 0.598 nan 8.240 nan 0.000 0.473 117 D N 0.953 121.217 120.400 -0.226 0.000 2.689 117 D HA -0.114 4.526 4.640 -0.000 0.000 0.237 117 D C 0.582 176.673 176.300 -0.349 0.000 1.148 117 D CA 1.152 55.010 54.000 -0.236 0.000 0.656 117 D CB -1.025 39.678 40.800 -0.161 0.000 1.050 117 D HN 0.809 nan 8.370 nan 0.000 0.426 118 G N 0.372 108.768 108.800 -0.673 0.000 2.390 118 G HA2 0.462 4.422 3.960 -0.000 0.000 0.270 118 G HA3 0.462 4.422 3.960 -0.000 0.000 0.270 118 G C 0.074 174.391 174.900 -0.973 0.000 1.211 118 G CA -0.384 43.886 45.100 -1.382 0.000 0.842 118 G HN 0.069 nan 8.290 nan 0.000 0.519 119 K N 0.943 121.066 120.400 -0.462 0.000 2.498 119 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 119 K C -1.482 175.191 176.600 0.122 0.000 0.933 119 K CA -0.818 55.417 56.287 -0.086 0.000 0.806 119 K CB 3.170 35.623 32.500 -0.079 0.000 1.301 119 K HN 0.257 nan 8.250 nan 0.000 0.432 120 V N 3.982 123.982 119.914 0.143 0.000 2.376 120 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 120 V C -0.752 175.396 176.094 0.090 0.000 1.015 120 V CA -0.760 61.606 62.300 0.110 0.000 0.834 120 V CB 1.067 32.982 31.823 0.153 0.000 1.001 120 V HN 0.546 nan 8.190 nan 0.000 0.428 121 L N 3.853 125.132 121.223 0.093 0.000 2.296 121 L HA 0.536 4.876 4.340 -0.000 0.000 0.286 121 L C 0.473 177.411 176.870 0.113 0.000 1.023 121 L CA -0.429 54.459 54.840 0.079 0.000 0.812 121 L CB 1.786 43.881 42.059 0.061 0.000 1.223 121 L HN 0.601 nan 8.230 nan 0.000 0.421 122 E N 4.621 124.873 120.200 0.086 0.000 2.351 122 E HA -0.030 4.320 4.350 -0.000 0.000 0.266 122 E C -0.161 176.496 176.600 0.095 0.000 1.031 122 E CA -0.225 56.232 56.400 0.095 0.000 0.911 122 E CB 0.379 30.116 29.700 0.060 0.000 0.986 122 E HN 0.336 nan 8.360 nan 0.000 0.446 123 K N 1.756 122.227 120.400 0.119 0.000 2.975 123 K HA -0.255 4.065 4.320 -0.000 0.000 0.257 123 K C 0.280 176.938 176.600 0.096 0.000 1.005 123 K CA 0.897 57.248 56.287 0.107 0.000 0.738 123 K CB -1.941 30.606 32.500 0.078 0.000 1.236 123 K HN 0.560 nan 8.250 nan 0.000 0.483 124 A N -0.769 122.117 122.820 0.111 0.000 2.178 124 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 124 A C 1.055 178.698 177.584 0.099 0.000 1.157 124 A CA 0.891 52.982 52.037 0.090 0.000 0.780 124 A CB 0.235 19.283 19.000 0.080 0.000 0.828 124 A HN 0.480 nan 8.150 nan 0.000 0.476 125 A N -0.922 121.979 122.820 0.135 0.000 2.261 125 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 125 A C -0.109 177.511 177.584 0.061 0.000 1.107 125 A CA -0.252 51.865 52.037 0.132 0.000 0.883 125 A CB 0.598 19.750 19.000 0.254 0.000 1.251 125 A HN 0.140 nan 8.150 nan 0.000 0.502 126 T N 1.233 115.779 114.554 -0.013 0.000 2.840 126 T HA 0.520 4.870 4.350 -0.000 0.000 0.287 126 T C 0.257 174.783 174.700 -0.289 0.000 0.991 126 T CA -0.010 62.036 62.100 -0.090 0.000 0.964 126 T CB 1.029 69.870 68.868 -0.046 0.000 0.954 126 T HN 1.016 nan 8.240 nan 0.000 0.438 127 T N 1.417 115.751 114.554 -0.367 0.000 2.748 127 T HA 0.227 4.577 4.350 -0.000 0.000 0.304 127 T C -1.660 172.836 174.700 -0.340 0.000 1.041 127 T CA -1.283 60.441 62.100 -0.625 0.000 1.033 127 T CB 0.215 68.885 68.868 -0.331 0.000 0.995 127 T HN 0.142 nan 8.240 nan 0.000 0.536 128 P HA 0.055 nan 4.420 nan 0.000 0.222 128 P C 1.207 178.435 177.300 -0.120 0.000 1.147 128 P CA 0.655 63.648 63.100 -0.177 0.000 0.790 128 P CB 0.010 31.561 31.700 -0.249 0.000 0.780 129 S N -1.259 114.386 115.700 -0.091 0.000 2.593 129 S HA 0.378 4.848 4.470 -0.000 0.000 0.217 129 S C 1.056 175.639 174.600 -0.029 0.000 0.966 129 S CA 0.498 58.675 58.200 -0.039 0.000 0.914 129 S CB -0.648 62.565 63.200 0.021 0.000 0.776 129 S HN 0.402 nan 8.310 nan 0.000 0.523 133 A N 0.832 123.716 122.820 0.106 0.000 2.515 133 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 133 A C -0.975 176.758 177.584 0.248 0.000 1.059 133 A CA -0.711 51.437 52.037 0.185 0.000 0.698 133 A CB 1.196 20.358 19.000 0.270 0.000 1.289 133 A HN 0.489 nan 8.150 nan 0.000 0.404 134 D N 1.975 122.537 120.400 0.270 0.000 2.472 134 D HA 0.323 4.963 4.640 -0.000 0.000 0.237 134 D C 0.714 177.312 176.300 0.498 0.000 1.141 134 D CA 0.985 55.188 54.000 0.339 0.000 0.875 134 D CB 0.929 41.949 40.800 0.367 0.000 1.192 134 D HN 0.619 nan 8.370 nan 0.000 0.450 135 S N 1.204 117.119 115.700 0.359 0.000 2.578 135 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 135 S C -0.284 174.349 174.600 0.054 0.000 1.091 135 S CA -0.974 57.396 58.200 0.282 0.000 1.032 135 S CB 1.681 64.992 63.200 0.185 0.000 1.064 135 S HN 0.492 nan 8.310 nan 0.000 0.508 136 I N 1.879 122.364 120.570 -0.143 0.000 2.608 136 I HA 0.819 4.988 4.170 -0.000 0.000 0.295 136 I C -1.511 174.554 176.117 -0.085 0.000 1.049 136 I CA -0.943 60.147 61.300 -0.351 0.000 1.063 136 I CB 1.844 39.206 38.000 -1.063 0.000 1.248 136 I HN 0.680 nan 8.210 nan 0.000 0.424 137 V N 7.957 127.885 119.914 0.023 0.000 2.932 137 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 137 V C -1.754 174.396 176.094 0.094 0.000 1.147 137 V CA -0.182 62.123 62.300 0.010 0.000 0.951 137 V CB 2.097 33.906 31.823 -0.023 0.000 1.031 137 V HN 0.845 nan 8.190 nan 0.000 0.426 141 Q N 4.645 124.116 119.800 -0.548 0.000 2.375 141 Q HA 0.703 5.043 4.340 -0.000 0.000 0.271 141 Q C -1.883 173.780 176.000 -0.561 0.000 1.074 141 Q CA -0.442 55.127 55.803 -0.389 0.000 0.808 141 Q CB 3.005 31.706 28.738 -0.061 0.000 1.327 141 Q HN 0.651 nan 8.270 nan 0.000 0.441 142 F N 1.525 121.428 119.950 -0.079 0.000 2.467 142 F HA 0.168 4.695 4.527 -0.000 0.000 0.336 142 F C 1.000 176.814 175.800 0.024 0.000 1.123 142 F CA -0.964 56.906 58.000 -0.216 0.000 0.964 142 F CB 1.182 39.570 39.000 -1.021 0.000 1.136 142 F HN 0.633 nan 8.300 nan 0.000 0.447 143 D N 0.541 121.053 120.400 0.187 0.000 2.264 143 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 143 D C 0.809 177.156 176.300 0.078 0.000 0.966 143 D CA 1.160 55.112 54.000 -0.079 0.000 0.864 143 D CB -0.379 40.200 40.800 -0.369 0.000 0.933 143 D HN 0.571 nan 8.370 nan 0.000 0.499 144 D N -0.213 120.334 120.400 0.245 0.000 2.336 144 D HA -0.001 4.638 4.640 -0.000 0.000 0.228 144 D C -0.314 176.254 176.300 0.446 0.000 1.120 144 D CA -0.470 53.720 54.000 0.317 0.000 0.839 144 D CB -0.500 40.523 40.800 0.372 0.000 0.932 144 D HN 0.041 nan 8.370 nan 0.000 0.509 145 D N 1.061 121.736 120.400 0.457 0.000 2.380 145 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 145 D C 0.722 177.217 176.300 0.326 0.000 1.154 145 D CA -0.241 54.089 54.000 0.549 0.000 0.859 145 D CB 0.879 41.994 40.800 0.524 0.000 1.045 145 D HN 0.046 nan 8.370 nan 0.000 0.495 146 E N 1.938 122.300 120.200 0.269 0.000 2.268 146 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 146 E C 0.579 177.271 176.600 0.153 0.000 0.995 146 E CA 0.663 57.164 56.400 0.169 0.000 0.836 146 E CB 0.361 30.137 29.700 0.126 0.000 0.763 146 E HN 0.561 nan 8.360 nan 0.000 0.491 147 D N -0.178 120.343 120.400 0.202 0.000 2.347 147 D HA -0.019 4.621 4.640 -0.000 0.000 0.213 147 D C 1.104 177.484 176.300 0.133 0.000 0.985 147 D CA 0.752 54.846 54.000 0.158 0.000 0.879 147 D CB 0.343 41.254 40.800 0.185 0.000 0.919 147 D HN 0.262 nan 8.370 nan 0.000 0.526 148 G N 1.750 110.647 108.800 0.162 0.000 2.305 148 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 148 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 148 G C 0.320 175.255 174.900 0.060 0.000 1.036 148 G CA 0.155 45.323 45.100 0.113 0.000 0.887 148 G HN 0.283 nan 8.290 nan 0.000 0.505 149 L N -0.525 120.717 121.223 0.032 0.000 2.456 149 L HA 0.529 4.869 4.340 -0.000 0.000 0.257 149 L C 0.785 177.495 176.870 -0.266 0.000 1.162 149 L CA -0.415 54.321 54.840 -0.174 0.000 0.808 149 L CB 1.073 42.884 42.059 -0.413 0.000 1.136 149 L HN 0.106 nan 8.230 nan 0.000 0.466 150 T N 0.444 114.854 114.554 -0.240 0.000 2.756 150 T HA 0.450 4.800 4.350 -0.000 0.000 0.290 150 T C -0.776 173.853 174.700 -0.120 0.000 0.985 150 T CA -0.286 61.737 62.100 -0.127 0.000 0.955 150 T CB 0.241 69.076 68.868 -0.055 0.000 0.930 150 T HN 0.133 nan 8.240 nan 0.000 0.451 151 Y N 1.926 122.296 120.300 0.116 0.000 2.334 151 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 151 Y C 0.685 176.588 175.900 0.006 0.000 1.130 151 Y CA -0.958 57.198 58.100 0.095 0.000 1.163 151 Y CB 1.164 39.698 38.460 0.123 0.000 1.207 151 Y HN 0.386 nan 8.280 nan 0.000 0.471 152 K N 2.802 123.254 120.400 0.086 0.000 2.389 152 K HA 0.550 4.870 4.320 -0.000 0.000 0.261 152 K C -1.759 174.728 176.600 -0.189 0.000 1.014 152 K CA -0.440 55.828 56.287 -0.031 0.000 0.920 152 K CB 0.654 33.178 32.500 0.040 0.000 1.149 152 K HN 0.551 nan 8.250 nan 0.000 0.444 153 V N 3.026 122.682 119.914 -0.431 0.000 2.432 153 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 153 V C -0.194 175.676 176.094 -0.374 0.000 1.043 153 V CA -0.439 61.548 62.300 -0.522 0.000 0.925 153 V CB 1.171 32.434 31.823 -0.933 0.000 0.985 153 V HN 0.822 nan 8.190 nan 0.000 0.466 154 S N 3.178 118.765 115.700 -0.188 0.000 2.546 154 S HA 0.910 5.380 4.470 -0.000 0.000 0.272 154 S C -0.380 174.234 174.600 0.023 0.000 1.140 154 S CA 0.310 58.466 58.200 -0.073 0.000 0.920 154 S CB 1.789 64.962 63.200 -0.046 0.000 1.083 154 S HN 1.356 nan 8.310 nan 0.000 0.476 155 G N 2.139 111.000 108.800 0.101 0.000 2.428 155 G HA2 0.614 4.574 3.960 -0.000 0.000 0.305 155 G HA3 0.614 4.574 3.960 -0.000 0.000 0.305 155 G C -1.673 173.471 174.900 0.408 0.000 1.260 155 G CA -0.180 45.074 45.100 0.256 0.000 0.853 155 G HN 1.358 nan 8.290 nan 0.000 0.480 156 F N -1.111 119.096 119.950 0.429 0.000 2.620 156 F HA 0.858 5.385 4.527 -0.000 0.000 0.320 156 F C -0.084 176.087 175.800 0.618 0.000 1.069 156 F CA -1.582 56.713 58.000 0.491 0.000 0.953 156 F CB 1.666 40.866 39.000 0.333 0.000 1.322 156 F HN 0.574 nan 8.300 nan 0.000 0.479 157 R N 2.597 123.418 120.500 0.535 0.000 2.370 157 R HA 0.216 4.555 4.340 -0.000 0.000 0.309 157 R C 0.140 176.460 176.300 0.034 0.000 1.059 157 R CA -0.492 55.562 56.100 -0.076 0.000 0.981 157 R CB 0.459 30.607 30.300 -0.254 0.000 0.972 157 R HN 0.957 nan 8.270 nan 0.000 0.437 158 R N 2.498 122.900 120.500 -0.163 0.000 2.537 158 R HA -0.075 4.264 4.340 -0.000 0.000 0.281 158 R C 0.945 177.236 176.300 -0.014 0.000 0.988 158 R CA 1.003 57.111 56.100 0.014 0.000 1.077 158 R CB 0.605 30.817 30.300 -0.147 0.000 0.932 158 R HN 0.857 nan 8.270 nan 0.000 0.409 159 T N 0.923 115.493 114.554 0.027 0.000 3.035 159 T HA 0.148 4.498 4.350 -0.000 0.000 0.259 159 T C 1.435 175.854 174.700 -0.468 0.000 1.078 159 T CA 0.547 62.457 62.100 -0.318 0.000 1.132 159 T CB 0.186 68.722 68.868 -0.553 0.000 0.900 159 T HN 0.832 nan 8.240 nan 0.000 0.480 160 G N 0.965 109.653 108.800 -0.186 0.000 2.195 160 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.246 160 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.246 160 G C -0.183 174.772 174.900 0.092 0.000 0.984 160 G CA -0.159 44.900 45.100 -0.068 0.000 0.633 160 G HN 0.504 nan 8.290 nan 0.000 0.525 161 F N 0.940 120.938 119.950 0.080 0.000 2.410 161 F HA 0.488 5.014 4.527 -0.000 0.000 0.348 161 F C -0.609 175.209 175.800 0.030 0.000 1.106 161 F CA -2.430 55.595 58.000 0.041 0.000 1.163 161 F CB 0.912 39.926 39.000 0.023 0.000 1.129 161 F HN -0.182 nan 8.300 nan 0.000 0.516 162 P HA -0.180 nan 4.420 nan 0.000 0.218 162 P C 1.310 178.613 177.300 0.006 0.000 1.148 162 P CA 1.872 65.023 63.100 0.086 0.000 0.822 162 P CB 0.110 31.841 31.700 0.052 0.000 0.784 163 A N -0.403 122.428 122.820 0.018 0.000 2.121 163 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 163 A C 1.518 179.013 177.584 -0.148 0.000 1.154 163 A CA 1.524 53.521 52.037 -0.066 0.000 0.679 163 A CB -0.884 18.093 19.000 -0.038 0.000 0.795 163 A HN 0.101 nan 8.150 nan 0.000 0.458 164 D N 0.043 120.403 120.400 -0.067 0.000 2.363 164 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 164 D C -0.492 175.617 176.300 -0.318 0.000 1.093 164 D CA 0.016 53.942 54.000 -0.124 0.000 0.837 164 D CB 0.196 41.079 40.800 0.138 0.000 0.948 164 D HN 0.302 nan 8.370 nan 0.000 0.507 165 D N -0.300 119.882 120.400 -0.365 0.000 2.332 165 D HA 0.403 5.043 4.640 -0.000 0.000 0.252 165 D C 0.036 175.759 176.300 -0.961 0.000 1.050 165 D CA -0.169 53.569 54.000 -0.437 0.000 0.970 165 D CB 1.153 41.996 40.800 0.072 0.000 1.141 165 D HN -0.148 nan 8.370 nan 0.000 0.485 166 F N 0.000 119.428 119.950 -0.869 0.000 2.286 166 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 166 F CA 0.000 57.630 58.000 -0.616 0.000 1.383 166 F CB 0.000 38.479 39.000 -0.869 0.000 1.145 166 F HN 0.000 nan 8.300 nan 0.000 0.574