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 1kl4_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYIG ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.806 174.900 -0.157 0.000 0.946 16 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 17 I N 2.311 122.608 120.570 -0.455 0.000 2.353 17 I HA 0.029 4.193 4.170 -0.010 0.000 0.248 17 I C 1.107 177.187 176.117 -0.060 0.000 1.119 17 I CA 0.954 62.049 61.300 -0.341 0.000 1.417 17 I CB -0.324 37.286 38.000 -0.650 0.000 1.078 17 I HN 0.081 nan 8.210 nan 0.000 0.421 18 T N 1.768 116.213 114.554 -0.181 0.000 2.908 18 T HA 0.388 4.732 4.350 -0.010 0.000 0.301 18 T C 0.340 174.958 174.700 -0.137 0.000 1.019 18 T CA 0.801 62.797 62.100 -0.175 0.000 1.152 18 T CB 0.575 69.341 68.868 -0.171 0.000 0.966 18 T HN 0.675 nan 8.240 nan 0.000 0.540 19 G N 2.510 111.195 108.800 -0.191 0.000 2.332 19 G HA2 0.296 4.250 3.960 -0.010 0.000 0.265 19 G HA3 0.296 4.250 3.960 -0.010 0.000 0.265 19 G C -1.052 173.634 174.900 -0.356 0.000 1.329 19 G CA -0.852 44.076 45.100 -0.286 0.000 0.949 19 G HN 0.665 nan 8.290 nan 0.000 0.476 20 T N 0.737 115.008 114.554 -0.470 0.000 2.792 20 T HA 0.620 4.964 4.350 -0.010 0.000 0.280 20 T C -1.287 173.020 174.700 -0.655 0.000 0.990 20 T CA 0.098 61.916 62.100 -0.470 0.000 0.960 20 T CB 0.951 69.600 68.868 -0.365 0.000 0.939 20 T HN 0.452 nan 8.240 nan 0.000 0.439 21 W N 1.998 122.996 121.300 -0.504 0.000 2.781 21 W HA 0.672 5.327 4.660 -0.009 0.000 0.345 21 W C -1.185 175.114 176.519 -0.367 0.000 1.085 21 W CA -0.871 56.314 57.345 -0.267 0.000 1.198 21 W CB 1.285 30.769 29.460 0.040 0.000 1.423 21 W HN 0.545 nan 8.180 nan 0.000 0.532 22 Y N 2.114 122.716 120.300 0.503 0.000 2.462 22 Y HA 0.324 4.867 4.550 -0.011 0.000 0.346 22 Y C 0.439 176.507 175.900 0.281 0.000 0.976 22 Y CA -1.350 56.947 58.100 0.329 0.000 1.044 22 Y CB 1.253 39.808 38.460 0.158 0.000 1.230 22 Y HN 0.401 nan 8.280 nan 0.000 0.455 23 N N 0.920 119.750 118.700 0.216 0.000 2.530 23 N HA 0.085 4.819 4.740 -0.010 0.000 0.283 23 N C 0.699 176.221 175.510 0.020 0.000 1.238 23 N CA -0.695 52.270 53.050 -0.143 0.000 0.971 23 N CB 0.535 38.735 38.487 -0.478 0.000 1.195 23 N HN 0.656 nan 8.380 nan 0.000 0.583 24 Q N -0.281 119.509 119.800 -0.017 0.000 2.369 24 Q HA 0.012 4.346 4.340 -0.010 0.000 0.206 24 Q C 0.872 176.894 176.000 0.035 0.000 0.963 24 Q CA 1.284 57.104 55.803 0.029 0.000 0.894 24 Q CB -0.508 28.249 28.738 0.031 0.000 0.965 24 Q HN 0.710 nan 8.270 nan 0.000 0.475 25 L N -0.022 121.224 121.223 0.039 0.000 2.741 25 L HA 0.391 4.725 4.340 -0.010 0.000 0.237 25 L C 0.897 177.803 176.870 0.060 0.000 1.178 25 L CA 0.273 55.141 54.840 0.046 0.000 0.973 25 L CB 0.228 42.316 42.059 0.047 0.000 1.255 25 L HN 0.409 nan 8.230 nan 0.000 0.498 26 G N -1.061 107.784 108.800 0.076 0.000 2.194 26 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.236 26 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.236 26 G C 0.359 175.336 174.900 0.128 0.000 0.987 26 G CA 0.106 45.257 45.100 0.085 0.000 0.635 26 G HN 0.299 nan 8.290 nan 0.000 0.520 27 S N 0.650 116.434 115.700 0.140 0.000 2.601 27 S HA 0.654 5.118 4.470 -0.010 0.000 0.271 27 S C 0.299 174.960 174.600 0.102 0.000 1.305 27 S CA 0.434 58.695 58.200 0.102 0.000 1.022 27 S CB 1.521 64.802 63.200 0.134 0.000 0.940 27 S HN 0.441 nan 8.310 nan 0.000 0.525 28 T N 2.685 117.200 114.554 -0.064 0.000 2.856 28 T HA 0.540 4.884 4.350 -0.010 0.000 0.283 28 T C -1.255 173.279 174.700 -0.276 0.000 1.008 28 T CA -0.335 61.700 62.100 -0.107 0.000 0.997 28 T CB 0.721 69.565 68.868 -0.041 0.000 0.992 28 T HN 0.426 nan 8.240 nan 0.000 0.454 29 F N 4.004 123.737 119.950 -0.362 0.000 2.496 29 F HA 0.649 5.171 4.527 -0.009 0.000 0.341 29 F C -1.527 174.101 175.800 -0.287 0.000 1.134 29 F CA -1.894 55.872 58.000 -0.391 0.000 0.968 29 F CB 0.426 39.153 39.000 -0.455 0.000 1.205 29 F HN 0.427 nan 8.300 nan 0.000 0.436 30 I N 7.381 127.722 120.570 -0.381 0.000 2.339 30 I HA 0.541 4.704 4.170 -0.010 0.000 0.290 30 I C -0.900 174.876 176.117 -0.568 0.000 0.994 30 I CA -1.004 60.045 61.300 -0.419 0.000 1.191 30 I CB 1.606 39.460 38.000 -0.245 0.000 1.343 30 I HN 0.437 nan 8.210 nan 0.000 0.458 31 V N 5.277 124.796 119.914 -0.658 0.000 2.925 31 V HA 0.582 4.696 4.120 -0.010 0.000 0.311 31 V C -0.633 175.215 176.094 -0.410 0.000 1.104 31 V CA -0.039 61.857 62.300 -0.673 0.000 0.954 31 V CB 2.782 33.877 31.823 -1.213 0.000 1.022 31 V HN 0.754 nan 8.190 nan 0.000 0.427 32 T N 5.229 119.598 114.554 -0.309 0.000 2.809 32 T HA 0.679 5.023 4.350 -0.010 0.000 0.284 32 T C -0.307 174.267 174.700 -0.209 0.000 0.992 32 T CA 0.035 62.003 62.100 -0.221 0.000 0.957 32 T CB 1.400 70.179 68.868 -0.148 0.000 0.942 32 T HN 1.078 nan 8.240 nan 0.000 0.439 33 A N 2.972 125.644 122.820 -0.246 0.000 2.279 33 A HA 0.702 5.015 4.320 -0.010 0.000 0.306 33 A C 0.867 178.426 177.584 -0.042 0.000 1.300 33 A CA -0.579 51.288 52.037 -0.285 0.000 0.925 33 A CB -0.048 18.540 19.000 -0.687 0.000 1.152 33 A HN 0.928 nan 8.150 nan 0.000 0.544 34 G N 0.567 109.430 108.800 0.106 0.000 2.539 34 G HA2 0.460 4.414 3.960 -0.010 0.000 0.258 34 G HA3 0.460 4.414 3.960 -0.010 0.000 0.258 34 G C 1.056 176.053 174.900 0.161 0.000 1.202 34 G CA 0.091 45.252 45.100 0.103 0.000 0.851 34 G HN 1.234 nan 8.290 nan 0.000 0.556 35 A N 0.428 123.297 122.820 0.081 0.000 2.067 35 A HA -0.028 4.286 4.320 -0.010 0.000 0.219 35 A C 1.754 179.356 177.584 0.030 0.000 1.158 35 A CA 1.901 53.977 52.037 0.066 0.000 0.661 35 A CB -0.183 18.836 19.000 0.031 0.000 0.801 35 A HN 0.623 nan 8.150 nan 0.000 0.452 36 D N -2.157 118.255 120.400 0.020 0.000 2.319 36 D HA 0.298 4.931 4.640 -0.010 0.000 0.230 36 D C 1.091 177.346 176.300 -0.074 0.000 1.094 36 D CA 0.729 54.716 54.000 -0.022 0.000 0.856 36 D CB -0.554 40.242 40.800 -0.006 0.000 0.915 36 D HN 0.694 nan 8.370 nan 0.000 0.517 37 G N -0.620 108.105 108.800 -0.125 0.000 2.175 37 G HA2 -0.133 3.820 3.960 -0.010 0.000 0.244 37 G HA3 -0.133 3.820 3.960 -0.010 0.000 0.244 37 G C 0.426 175.333 174.900 0.011 0.000 0.982 37 G CA -0.042 44.855 45.100 -0.339 0.000 0.641 37 G HN 0.797 nan 8.290 nan 0.000 0.527 38 A N 0.403 123.301 122.820 0.130 0.000 2.409 38 A HA 0.729 5.043 4.320 -0.010 0.000 0.262 38 A C 0.344 178.044 177.584 0.193 0.000 1.113 38 A CA 0.034 52.154 52.037 0.139 0.000 0.790 38 A CB 0.393 19.437 19.000 0.073 0.000 1.046 38 A HN 0.817 nan 8.150 nan 0.000 0.496 39 L N 2.837 124.150 121.223 0.150 0.000 2.296 39 L HA 0.613 4.947 4.340 -0.010 0.000 0.286 39 L C 0.293 177.168 176.870 0.009 0.000 1.023 39 L CA -0.399 54.470 54.840 0.047 0.000 0.812 39 L CB 1.958 44.053 42.059 0.062 0.000 1.223 39 L HN 0.903 nan 8.230 nan 0.000 0.421 40 T N -0.542 113.976 114.554 -0.061 0.000 2.903 40 T HA 0.941 5.285 4.350 -0.010 0.000 0.299 40 T C -0.205 174.421 174.700 -0.122 0.000 1.093 40 T CA -0.374 61.693 62.100 -0.055 0.000 1.002 40 T CB 2.622 71.469 68.868 -0.035 0.000 1.127 40 T HN 0.921 nan 8.240 nan 0.000 0.488 41 G N 0.424 109.171 108.800 -0.088 0.000 2.344 41 G HA2 0.498 4.452 3.960 -0.010 0.000 0.282 41 G HA3 0.498 4.452 3.960 -0.010 0.000 0.282 41 G C -1.423 173.452 174.900 -0.041 0.000 1.281 41 G CA -0.522 44.507 45.100 -0.119 0.000 0.877 41 G HN 0.930 nan 8.290 nan 0.000 0.494 42 T N -0.007 114.520 114.554 -0.045 0.000 2.886 42 T HA 0.580 4.923 4.350 -0.010 0.000 0.292 42 T C -1.747 173.024 174.700 0.119 0.000 1.012 42 T CA -0.200 61.928 62.100 0.047 0.000 0.982 42 T CB 1.854 70.726 68.868 0.005 0.000 1.018 42 T HN 0.559 nan 8.240 nan 0.000 0.451 43 Y N 2.905 123.277 120.300 0.121 0.000 2.352 43 Y HA 0.693 5.236 4.550 -0.011 0.000 0.339 43 Y C -0.771 175.298 175.900 0.282 0.000 0.992 43 Y CA -1.027 57.195 58.100 0.203 0.000 1.100 43 Y CB 0.764 39.357 38.460 0.221 0.000 1.192 43 Y HN 0.527 nan 8.280 nan 0.000 0.458 44 I N 5.892 126.453 120.570 -0.016 0.000 2.410 44 I HA 0.405 4.569 4.170 -0.010 0.000 0.286 44 I C 0.618 176.814 176.117 0.131 0.000 1.009 44 I CA -0.866 60.510 61.300 0.126 0.000 1.111 44 I CB 1.537 39.561 38.000 0.040 0.000 1.262 44 I HN 0.779 nan 8.210 nan 0.000 0.443 45 G N 3.236 112.235 108.800 0.331 0.000 2.667 45 G HA2 0.324 4.277 3.960 -0.010 0.000 0.250 45 G HA3 0.324 4.277 3.960 -0.010 0.000 0.250 45 G C 1.059 176.048 174.900 0.149 0.000 1.212 45 G CA 0.189 45.458 45.100 0.283 0.000 0.874 45 G HN 0.818 nan 8.290 nan 0.000 0.561 46 A N 0.458 123.349 122.820 0.119 0.000 1.927 46 A HA -0.193 4.120 4.320 -0.010 0.000 0.220 46 A C 2.359 179.977 177.584 0.057 0.000 1.185 46 A CA 2.229 54.313 52.037 0.078 0.000 0.639 46 A CB -0.546 18.489 19.000 0.058 0.000 0.820 46 A HN 0.740 nan 8.150 nan 0.000 0.451 47 R N -1.124 119.406 120.500 0.051 0.000 2.103 47 R HA -0.077 4.257 4.340 -0.010 0.000 0.242 47 R C 1.595 177.909 176.300 0.023 0.000 1.142 47 R CA 2.001 58.117 56.100 0.028 0.000 0.960 47 R CB -0.522 29.789 30.300 0.017 0.000 0.858 47 R HN 0.965 nan 8.270 nan 0.000 0.439 48 G N -0.348 108.474 108.800 0.037 0.000 2.179 48 G HA2 -0.356 3.597 3.960 -0.010 0.000 0.260 48 G HA3 -0.356 3.597 3.960 -0.010 0.000 0.260 48 G C -0.391 174.508 174.900 -0.002 0.000 0.977 48 G CA 0.428 45.545 45.100 0.028 0.000 0.641 48 G HN 0.666 nan 8.290 nan 0.000 0.533 49 N N 0.215 118.898 118.700 -0.028 0.000 2.413 49 N HA 0.692 5.425 4.740 -0.010 0.000 0.266 49 N C 1.480 176.919 175.510 -0.119 0.000 1.238 49 N CA 0.297 53.305 53.050 -0.070 0.000 0.972 49 N CB 0.360 38.792 38.487 -0.091 0.000 1.210 49 N HN 0.645 nan 8.380 nan 0.000 0.547 50 A N -0.276 122.446 122.820 -0.164 0.000 2.024 50 A HA -0.179 4.135 4.320 -0.010 0.000 0.220 50 A C 1.507 178.821 177.584 -0.449 0.000 1.164 50 A CA 1.402 53.315 52.037 -0.206 0.000 0.643 50 A CB -0.891 18.043 19.000 -0.110 0.000 0.806 50 A HN 0.808 nan 8.150 nan 0.000 0.451 51 E N 0.405 120.191 120.200 -0.691 0.000 2.472 51 E HA -0.057 4.286 4.350 -0.010 0.000 0.200 51 E C 1.430 177.841 176.600 -0.315 0.000 1.046 51 E CA 0.971 56.883 56.400 -0.814 0.000 0.871 51 E CB -0.099 29.265 29.700 -0.561 0.000 0.806 51 E HN 0.706 nan 8.360 nan 0.000 0.533 52 S N -0.086 115.507 115.700 -0.180 0.000 2.601 52 S HA 0.270 4.733 4.470 -0.010 0.000 0.244 52 S C 0.247 174.885 174.600 0.064 0.000 1.001 52 S CA -0.743 57.483 58.200 0.043 0.000 0.984 52 S CB 0.221 63.504 63.200 0.138 0.000 0.842 52 S HN -0.047 nan 8.310 nan 0.000 0.474 53 R N 0.980 121.365 120.500 -0.191 0.000 2.346 53 R HA 0.602 4.936 4.340 -0.010 0.000 0.311 53 R C -1.555 174.568 176.300 -0.294 0.000 0.983 53 R CA -0.407 55.652 56.100 -0.069 0.000 0.880 53 R CB 0.862 31.141 30.300 -0.035 0.000 1.100 53 R HN 0.367 nan 8.270 nan 0.000 0.453 54 Y N 0.194 120.619 120.300 0.209 0.000 2.512 54 Y HA 0.295 4.839 4.550 -0.010 0.000 0.348 54 Y C 0.054 176.011 175.900 0.094 0.000 0.990 54 Y CA -1.157 57.033 58.100 0.151 0.000 1.033 54 Y CB 1.487 40.024 38.460 0.128 0.000 1.259 54 Y HN 0.174 nan 8.280 nan 0.000 0.461 55 V N 4.337 124.364 119.914 0.189 0.000 2.686 55 V HA 0.273 4.387 4.120 -0.010 0.000 0.295 55 V C -0.254 175.894 176.094 0.089 0.000 1.055 55 V CA -0.262 62.103 62.300 0.109 0.000 1.050 55 V CB 0.618 32.484 31.823 0.071 0.000 0.984 55 V HN 0.577 nan 8.190 nan 0.000 0.482 56 L N 2.883 124.154 121.223 0.080 0.000 2.370 56 L HA 0.993 5.327 4.340 -0.010 0.000 0.266 56 L C -0.484 176.434 176.870 0.081 0.000 1.002 56 L CA -0.220 54.677 54.840 0.094 0.000 0.818 56 L CB 2.271 44.397 42.059 0.111 0.000 1.325 56 L HN 0.549 nan 8.230 nan 0.000 0.418 57 T N 0.776 115.406 114.554 0.126 0.000 2.933 57 T HA 0.904 5.248 4.350 -0.010 0.000 0.305 57 T C -0.462 174.353 174.700 0.191 0.000 1.092 57 T CA 0.203 62.372 62.100 0.116 0.000 1.008 57 T CB 1.341 70.255 68.868 0.077 0.000 1.102 57 T HN 1.340 nan 8.240 nan 0.000 0.469 58 G N 2.824 111.735 108.800 0.186 0.000 2.706 58 G HA2 0.738 4.692 3.960 -0.010 0.000 0.307 58 G HA3 0.738 4.692 3.960 -0.010 0.000 0.307 58 G C -1.900 173.114 174.900 0.191 0.000 1.307 58 G CA -0.771 44.468 45.100 0.232 0.000 0.790 58 G HN 0.712 nan 8.290 nan 0.000 0.503 59 R N -1.066 119.562 120.500 0.214 0.000 2.740 59 R HA 0.573 4.907 4.340 -0.010 0.000 0.273 59 R C -1.715 174.743 176.300 0.263 0.000 0.998 59 R CA -0.635 55.576 56.100 0.184 0.000 0.900 59 R CB 1.818 32.172 30.300 0.090 0.000 1.223 59 R HN 0.871 nan 8.270 nan 0.000 0.466 60 Y N -2.099 118.232 120.300 0.052 0.000 2.588 60 Y HA 0.435 4.978 4.550 -0.012 0.000 0.343 60 Y C -0.856 175.063 175.900 0.032 0.000 1.065 60 Y CA -1.628 56.501 58.100 0.048 0.000 1.038 60 Y CB 1.062 39.539 38.460 0.029 0.000 1.297 60 Y HN 0.417 nan 8.280 nan 0.000 0.467 61 D N 1.473 121.818 120.400 -0.091 0.000 2.344 61 D HA 0.127 4.760 4.640 -0.010 0.000 0.253 61 D C 0.674 176.813 176.300 -0.268 0.000 1.255 61 D CA 0.547 54.459 54.000 -0.146 0.000 0.894 61 D CB 0.925 41.739 40.800 0.023 0.000 1.067 61 D HN 0.689 nan 8.370 nan 0.000 0.492 62 S N 2.269 117.688 115.700 -0.468 0.000 2.593 62 S HA 0.243 4.706 4.470 -0.010 0.000 0.217 62 S C 0.781 175.343 174.600 -0.064 0.000 0.966 62 S CA -0.170 57.830 58.200 -0.333 0.000 0.914 62 S CB 0.356 63.316 63.200 -0.399 0.000 0.776 62 S HN 0.445 nan 8.310 nan 0.000 0.523 63 A N 2.487 125.283 122.820 -0.041 0.000 3.317 63 A HA 0.615 4.929 4.320 -0.010 0.000 0.307 63 A C -2.652 174.948 177.584 0.026 0.000 1.003 63 A CA -1.262 50.778 52.037 0.005 0.000 0.882 63 A CB 0.325 19.319 19.000 -0.009 0.000 1.136 63 A HN 0.357 nan 8.150 nan 0.000 0.488 64 P HA 0.455 nan 4.420 nan 0.000 0.274 64 P C 0.348 177.683 177.300 0.058 0.000 1.256 64 P CA -0.132 63.010 63.100 0.070 0.000 0.795 64 P CB 0.715 32.482 31.700 0.112 0.000 1.038 65 A N 0.526 123.379 122.820 0.055 0.000 2.386 65 A HA 0.351 4.664 4.320 -0.010 0.000 0.248 65 A C 1.027 178.641 177.584 0.050 0.000 1.082 65 A CA 0.202 52.266 52.037 0.045 0.000 0.789 65 A CB -0.602 18.423 19.000 0.040 0.000 1.025 65 A HN 0.622 nan 8.150 nan 0.000 0.490 66 T N -1.486 113.092 114.554 0.041 0.000 3.223 66 T HA 0.199 4.543 4.350 -0.010 0.000 0.259 66 T C -0.065 174.656 174.700 0.036 0.000 1.015 66 T CA 0.399 62.523 62.100 0.041 0.000 0.908 66 T CB -0.365 68.524 68.868 0.035 0.000 1.054 66 T HN 0.683 nan 8.240 nan 0.000 0.567 67 D N 0.573 120.994 120.400 0.035 0.000 2.427 67 D HA 0.297 4.931 4.640 -0.010 0.000 0.224 67 D C 1.404 177.722 176.300 0.030 0.000 1.157 67 D CA -0.388 53.630 54.000 0.029 0.000 0.828 67 D CB -0.563 40.253 40.800 0.026 0.000 0.974 67 D HN 0.391 nan 8.370 nan 0.000 0.498 68 G N -0.240 108.582 108.800 0.036 0.000 2.160 68 G HA2 -0.246 3.707 3.960 -0.010 0.000 0.244 68 G HA3 -0.246 3.707 3.960 -0.010 0.000 0.244 68 G C 0.096 175.017 174.900 0.035 0.000 1.022 68 G CA 0.219 45.340 45.100 0.034 0.000 0.741 68 G HN 0.408 nan 8.290 nan 0.000 0.508 69 S N -0.462 115.264 115.700 0.044 0.000 2.646 69 S HA 0.752 5.215 4.470 -0.010 0.000 0.276 69 S C 1.085 175.724 174.600 0.065 0.000 1.222 69 S CA -0.058 58.171 58.200 0.048 0.000 1.014 69 S CB 1.711 64.941 63.200 0.050 0.000 0.991 69 S HN 1.208 nan 8.310 nan 0.000 0.533 70 G N 0.545 109.386 108.800 0.067 0.000 2.651 70 G HA2 0.400 4.354 3.960 -0.010 0.000 0.260 70 G HA3 0.400 4.354 3.960 -0.010 0.000 0.260 70 G C -0.669 174.316 174.900 0.143 0.000 1.216 70 G CA -0.366 44.791 45.100 0.095 0.000 0.913 70 G HN 0.563 nan 8.290 nan 0.000 0.535 71 T N 0.940 115.626 114.554 0.220 0.000 2.753 71 T HA 0.546 4.890 4.350 -0.010 0.000 0.297 71 T C 0.651 175.478 174.700 0.213 0.000 0.981 71 T CA 0.016 62.259 62.100 0.237 0.000 0.956 71 T CB 0.932 69.996 68.868 0.327 0.000 0.936 71 T HN 0.824 nan 8.240 nan 0.000 0.463 72 A N 3.979 126.895 122.820 0.160 0.000 2.445 72 A HA 0.654 4.968 4.320 -0.010 0.000 0.242 72 A C -0.248 177.446 177.584 0.183 0.000 1.075 72 A CA -0.177 51.947 52.037 0.145 0.000 0.777 72 A CB -0.257 18.802 19.000 0.099 0.000 1.013 72 A HN 0.808 nan 8.150 nan 0.000 0.493 73 L N -1.528 119.803 121.223 0.180 0.000 2.775 73 L HA 0.973 5.306 4.340 -0.010 0.000 0.263 73 L C -0.209 176.782 176.870 0.201 0.000 1.017 73 L CA 0.023 55.003 54.840 0.234 0.000 0.891 73 L CB 1.050 43.280 42.059 0.285 0.000 1.482 73 L HN 1.308 nan 8.230 nan 0.000 0.410 74 G N -1.176 107.775 108.800 0.252 0.000 2.646 74 G HA2 0.714 4.667 3.960 -0.010 0.000 0.291 74 G HA3 0.714 4.667 3.960 -0.010 0.000 0.291 74 G C -2.490 172.612 174.900 0.336 0.000 1.445 74 G CA -0.049 45.154 45.100 0.171 0.000 0.814 74 G HN 1.601 nan 8.290 nan 0.000 0.495 75 W N -0.610 120.751 121.300 0.102 0.000 3.059 75 W HA 0.779 5.434 4.660 -0.009 0.000 0.329 75 W C -1.190 175.429 176.519 0.165 0.000 1.246 75 W CA -1.181 56.215 57.345 0.085 0.000 1.190 75 W CB 0.854 30.322 29.460 0.012 0.000 1.423 75 W HN 0.625 nan 8.180 nan 0.000 0.571 76 T N 1.732 116.476 114.554 0.317 0.000 2.893 76 T HA 0.678 5.021 4.350 -0.010 0.000 0.291 76 T C -1.491 173.304 174.700 0.158 0.000 1.028 76 T CA -0.703 61.496 62.100 0.164 0.000 0.995 76 T CB 1.918 70.819 68.868 0.056 0.000 1.051 76 T HN 0.484 nan 8.240 nan 0.000 0.470 77 V N 1.835 121.722 119.914 -0.045 0.000 2.569 77 V HA 0.718 4.831 4.120 -0.010 0.000 0.301 77 V C -0.097 175.597 176.094 -0.666 0.000 1.044 77 V CA -1.049 61.028 62.300 -0.372 0.000 0.874 77 V CB 1.567 32.908 31.823 -0.802 0.000 1.002 77 V HN 1.130 nan 8.190 nan 0.000 0.424 78 A N 3.795 126.363 122.820 -0.420 0.000 2.331 78 A HA 0.601 4.915 4.320 -0.010 0.000 0.283 78 A C -0.533 176.826 177.584 -0.375 0.000 1.142 78 A CA -0.367 51.470 52.037 -0.333 0.000 0.812 78 A CB 0.277 19.222 19.000 -0.092 0.000 1.074 78 A HN 0.941 nan 8.150 nan 0.000 0.497 79 W N 2.398 123.642 121.300 -0.093 0.000 1.694 79 W HA 0.370 5.022 4.660 -0.012 0.000 0.425 79 W C 0.675 177.242 176.519 0.080 0.000 0.615 79 W CA -0.115 57.092 57.345 -0.231 0.000 2.237 79 W CB 0.181 29.444 29.460 -0.328 0.000 1.478 79 W HN 0.600 nan 8.180 nan 0.000 0.427 80 K N 2.810 123.452 120.400 0.402 0.000 2.507 80 K HA 0.223 4.536 4.320 -0.010 0.000 0.252 80 K C -0.434 176.382 176.600 0.360 0.000 0.943 80 K CA -0.473 56.019 56.287 0.341 0.000 0.808 80 K CB 0.800 33.415 32.500 0.191 0.000 1.142 80 K HN 0.196 nan 8.250 nan 0.000 0.426 81 N N 1.593 120.453 118.700 0.267 0.000 3.379 81 N HA 0.181 4.914 4.740 -0.010 0.000 0.350 81 N C -0.071 175.473 175.510 0.057 0.000 1.553 81 N CA -0.711 52.398 53.050 0.099 0.000 0.712 81 N CB 0.051 38.495 38.487 -0.073 0.000 1.880 81 N HN 0.513 nan 8.380 nan 0.000 0.648 82 N N -1.883 116.792 118.700 -0.041 0.000 2.457 82 N HA 0.038 4.771 4.740 -0.010 0.000 0.180 82 N C 0.309 175.649 175.510 -0.284 0.000 1.050 82 N CA 0.659 53.584 53.050 -0.208 0.000 0.906 82 N CB -0.115 38.149 38.487 -0.371 0.000 0.968 82 N HN 0.381 nan 8.380 nan 0.000 0.445 83 Y N 0.461 120.754 120.300 -0.011 0.000 2.436 83 Y HA 0.213 4.757 4.550 -0.011 0.000 0.288 83 Y C 0.881 176.795 175.900 0.023 0.000 1.112 83 Y CA 0.038 58.138 58.100 0.000 0.000 1.220 83 Y CB 0.380 38.832 38.460 -0.013 0.000 1.073 83 Y HN -0.032 nan 8.280 nan 0.000 0.552 84 R N -0.769 119.859 120.500 0.215 0.000 2.747 84 R HA 0.472 4.806 4.340 -0.010 0.000 0.272 84 R C -1.912 174.476 176.300 0.147 0.000 1.032 84 R CA -1.039 55.153 56.100 0.153 0.000 0.896 84 R CB 1.084 31.482 30.300 0.163 0.000 1.253 84 R HN -0.144 nan 8.270 nan 0.000 0.461 85 N N -0.601 118.125 118.700 0.044 0.000 2.571 85 N HA 0.308 5.042 4.740 -0.010 0.000 0.286 85 N C -0.824 174.543 175.510 -0.239 0.000 1.138 85 N CA -0.138 52.884 53.050 -0.047 0.000 0.859 85 N CB 2.199 40.617 38.487 -0.115 0.000 1.414 85 N HN 0.758 nan 8.380 nan 0.000 0.529 86 A N 2.085 124.857 122.820 -0.079 0.000 2.238 86 A HA 0.090 4.403 4.320 -0.010 0.000 0.208 86 A C 0.048 177.602 177.584 -0.049 0.000 1.177 86 A CA 0.252 52.233 52.037 -0.093 0.000 0.804 86 A CB -0.606 18.370 19.000 -0.041 0.000 0.823 86 A HN 0.784 nan 8.150 nan 0.000 0.482 87 H N 0.298 119.423 119.070 0.092 0.000 2.604 87 H HA -0.147 4.402 4.556 -0.011 0.000 0.321 87 H C 0.161 175.526 175.328 0.062 0.000 1.132 87 H CA 0.811 56.897 56.048 0.064 0.000 1.129 87 H CB -2.191 27.592 29.762 0.036 0.000 1.526 87 H HN 0.844 nan 8.280 nan 0.000 0.415 88 S N -1.885 113.933 115.700 0.197 0.000 2.588 88 S HA 0.910 5.373 4.470 -0.010 0.000 0.269 88 S C -0.825 173.905 174.600 0.217 0.000 1.157 88 S CA -0.484 57.826 58.200 0.183 0.000 0.824 88 S CB 2.930 66.221 63.200 0.151 0.000 1.126 88 S HN 1.023 nan 8.310 nan 0.000 0.464 89 A N 0.786 123.691 122.820 0.141 0.000 2.517 89 A HA 0.818 5.132 4.320 -0.010 0.000 0.297 89 A C -0.666 176.894 177.584 -0.040 0.000 1.050 89 A CA -0.696 51.321 52.037 -0.033 0.000 0.694 89 A CB 1.681 20.637 19.000 -0.074 0.000 1.277 89 A HN 0.868 nan 8.150 nan 0.000 0.400 90 T N 2.109 116.544 114.554 -0.199 0.000 2.829 90 T HA 0.707 5.050 4.350 -0.010 0.000 0.280 90 T C -0.063 174.370 174.700 -0.445 0.000 0.999 90 T CA -0.077 61.807 62.100 -0.359 0.000 0.983 90 T CB 1.376 69.870 68.868 -0.624 0.000 0.968 90 T HN 1.056 nan 8.240 nan 0.000 0.446 91 T N 0.450 114.759 114.554 -0.409 0.000 2.824 91 T HA 0.589 4.933 4.350 -0.010 0.000 0.282 91 T C -0.934 173.546 174.700 -0.366 0.000 0.993 91 T CA -0.865 61.078 62.100 -0.261 0.000 0.967 91 T CB 1.012 69.801 68.868 -0.131 0.000 0.960 91 T HN 0.549 nan 8.240 nan 0.000 0.441 92 W N 2.058 123.012 121.300 -0.577 0.000 2.478 92 W HA 0.580 5.232 4.660 -0.012 0.000 0.318 92 W C 0.144 176.341 176.519 -0.536 0.000 1.062 92 W CA -0.871 56.089 57.345 -0.642 0.000 1.210 92 W CB 2.128 30.759 29.460 -1.382 0.000 1.325 92 W HN 0.733 nan 8.180 nan 0.000 0.496 93 S N 2.137 117.799 115.700 -0.063 0.000 2.532 93 S HA 0.884 5.347 4.470 -0.010 0.000 0.299 93 S C -0.240 174.378 174.600 0.030 0.000 1.105 93 S CA -0.084 58.099 58.200 -0.027 0.000 1.018 93 S CB 1.428 64.618 63.200 -0.016 0.000 1.021 93 S HN 0.747 nan 8.310 nan 0.000 0.483 94 G N 2.594 111.432 108.800 0.063 0.000 2.494 94 G HA2 0.564 4.518 3.960 -0.010 0.000 0.308 94 G HA3 0.564 4.518 3.960 -0.010 0.000 0.308 94 G C -2.144 172.833 174.900 0.127 0.000 1.263 94 G CA -0.708 44.455 45.100 0.103 0.000 0.840 94 G HN 0.907 nan 8.290 nan 0.000 0.479 95 Q N -1.273 118.611 119.800 0.140 0.000 2.379 95 Q HA 0.626 4.960 4.340 -0.010 0.000 0.278 95 Q C -1.921 174.185 176.000 0.177 0.000 1.068 95 Q CA -1.076 54.819 55.803 0.154 0.000 0.816 95 Q CB 2.710 31.519 28.738 0.118 0.000 1.387 95 Q HN 0.760 nan 8.270 nan 0.000 0.413 96 Y N 1.660 121.994 120.300 0.057 0.000 2.323 96 Y HA 0.580 5.124 4.550 -0.010 0.000 0.331 96 Y C -1.435 174.512 175.900 0.078 0.000 1.092 96 Y CA -0.669 57.451 58.100 0.033 0.000 1.150 96 Y CB 1.476 39.938 38.460 0.004 0.000 1.200 96 Y HN 0.503 nan 8.280 nan 0.000 0.472 97 V N 7.101 126.725 119.914 -0.483 0.000 2.407 97 V HA 0.549 4.663 4.120 -0.010 0.000 0.291 97 V C 0.551 176.271 176.094 -0.623 0.000 1.018 97 V CA -0.410 61.664 62.300 -0.377 0.000 0.842 97 V CB 0.853 32.597 31.823 -0.131 0.000 0.996 97 V HN 1.069 nan 8.190 nan 0.000 0.426 98 G N 2.385 110.883 108.800 -0.503 0.000 2.543 98 G HA2 0.796 4.750 3.960 -0.010 0.000 0.290 98 G HA3 0.796 4.750 3.960 -0.010 0.000 0.290 98 G C 0.245 175.088 174.900 -0.094 0.000 1.310 98 G CA 0.186 45.109 45.100 -0.296 0.000 1.025 98 G HN 1.474 nan 8.290 nan 0.000 0.502 99 G N -1.974 106.821 108.800 -0.009 0.000 2.270 99 G HA2 0.453 4.407 3.960 -0.010 0.000 0.268 99 G HA3 0.453 4.407 3.960 -0.010 0.000 0.268 99 G C 0.972 175.886 174.900 0.023 0.000 1.312 99 G CA 0.619 45.724 45.100 0.009 0.000 1.050 99 G HN 1.596 nan 8.290 nan 0.000 0.474 100 A N -0.722 122.111 122.820 0.021 0.000 1.849 100 A HA 0.190 4.503 4.320 -0.010 0.000 0.217 100 A C 1.004 178.606 177.584 0.030 0.000 1.202 100 A CA 2.509 54.560 52.037 0.024 0.000 0.629 100 A CB -0.379 18.634 19.000 0.021 0.000 0.834 100 A HN 0.636 nan 8.150 nan 0.000 0.447 101 E N -0.153 120.069 120.200 0.037 0.000 2.183 101 E HA 0.576 4.920 4.350 -0.010 0.000 0.250 101 E C -0.493 176.153 176.600 0.078 0.000 0.901 101 E CA -0.125 56.309 56.400 0.056 0.000 0.741 101 E CB 0.824 30.559 29.700 0.059 0.000 1.182 101 E HN 0.481 nan 8.360 nan 0.000 0.425 102 A N 4.179 127.058 122.820 0.098 0.000 2.445 102 A HA 0.508 4.822 4.320 -0.010 0.000 0.242 102 A C 0.513 178.286 177.584 0.314 0.000 1.075 102 A CA -0.140 51.982 52.037 0.140 0.000 0.777 102 A CB 0.381 19.517 19.000 0.227 0.000 1.013 102 A HN 0.640 nan 8.150 nan 0.000 0.493 103 R N 0.894 121.542 120.500 0.245 0.000 2.764 103 R HA 0.751 5.085 4.340 -0.010 0.000 0.270 103 R C -1.869 174.522 176.300 0.153 0.000 1.014 103 R CA -0.825 55.480 56.100 0.342 0.000 0.904 103 R CB 1.233 31.667 30.300 0.223 0.000 1.236 103 R HN 0.460 nan 8.270 nan 0.000 0.466 104 I N 1.512 122.171 120.570 0.148 0.000 2.418 104 I HA 0.315 4.479 4.170 -0.010 0.000 0.287 104 I C -0.913 175.359 176.117 0.258 0.000 1.008 104 I CA -0.906 60.451 61.300 0.095 0.000 1.104 104 I CB 2.119 40.043 38.000 -0.126 0.000 1.264 104 I HN 0.613 nan 8.210 nan 0.000 0.438 105 N N 4.130 122.953 118.700 0.205 0.000 2.419 105 N HA 0.592 5.325 4.740 -0.010 0.000 0.277 105 N C -0.697 174.950 175.510 0.227 0.000 1.006 105 N CA -0.474 52.703 53.050 0.213 0.000 0.923 105 N CB 1.828 40.397 38.487 0.136 0.000 1.140 105 N HN 0.630 nan 8.380 nan 0.000 0.488 106 T N -1.236 113.492 114.554 0.289 0.000 2.883 106 T HA 0.406 4.749 4.350 -0.010 0.000 0.296 106 T C -1.048 173.795 174.700 0.238 0.000 1.117 106 T CA -0.976 61.286 62.100 0.271 0.000 1.006 106 T CB 1.913 71.030 68.868 0.416 0.000 1.191 106 T HN 0.192 nan 8.240 nan 0.000 0.508 107 Q N 0.692 120.575 119.800 0.137 0.000 2.351 107 Q HA 0.528 4.862 4.340 -0.010 0.000 0.273 107 Q C -1.110 174.898 176.000 0.013 0.000 1.077 107 Q CA -0.875 54.935 55.803 0.012 0.000 0.843 107 Q CB 2.691 31.393 28.738 -0.060 0.000 1.367 107 Q HN 0.888 nan 8.270 nan 0.000 0.449 108 W N 1.060 122.264 121.300 -0.160 0.000 3.083 108 W HA 0.704 5.362 4.660 -0.003 0.000 0.333 108 W C -2.137 174.192 176.519 -0.316 0.000 1.217 108 W CA -0.931 56.172 57.345 -0.403 0.000 1.170 108 W CB 0.732 29.693 29.460 -0.832 0.000 1.437 108 W HN 0.422 nan 8.180 nan 0.000 0.557 109 L N 3.372 124.644 121.223 0.082 0.000 2.385 109 L HA 0.563 4.897 4.340 -0.010 0.000 0.273 109 L C -0.732 176.192 176.870 0.090 0.000 0.990 109 L CA -1.014 53.869 54.840 0.071 0.000 0.821 109 L CB 2.373 44.413 42.059 -0.032 0.000 1.279 109 L HN 0.469 nan 8.230 nan 0.000 0.412 110 L N 2.829 124.146 121.223 0.156 0.000 2.343 110 L HA 0.590 4.924 4.340 -0.010 0.000 0.278 110 L C -0.872 176.013 176.870 0.025 0.000 0.996 110 L CA 0.042 54.904 54.840 0.037 0.000 0.831 110 L CB 1.670 43.726 42.059 -0.004 0.000 1.232 110 L HN 0.564 nan 8.230 nan 0.000 0.413 111 T N 2.554 117.111 114.554 0.006 0.000 2.797 111 T HA 0.424 4.767 4.350 -0.010 0.000 0.279 111 T C -0.246 174.462 174.700 0.014 0.000 0.991 111 T CA -0.358 61.741 62.100 -0.001 0.000 0.979 111 T CB 1.644 70.507 68.868 -0.009 0.000 0.943 111 T HN 0.574 nan 8.240 nan 0.000 0.444 112 S N 1.378 117.077 115.700 -0.002 0.000 2.565 112 S HA 0.656 5.120 4.470 -0.010 0.000 0.290 112 S C 0.714 175.319 174.600 0.007 0.000 1.150 112 S CA -0.860 57.347 58.200 0.013 0.000 1.058 112 S CB 1.347 64.539 63.200 -0.013 0.000 1.032 112 S HN 0.904 nan 8.310 nan 0.000 0.510 113 G N 1.798 110.617 108.800 0.032 0.000 2.406 113 G HA2 0.478 4.432 3.960 -0.010 0.000 0.251 113 G HA3 0.478 4.432 3.960 -0.010 0.000 0.251 113 G C -0.000 174.890 174.900 -0.017 0.000 1.271 113 G CA -0.227 44.874 45.100 0.001 0.000 0.859 113 G HN 0.718 nan 8.290 nan 0.000 0.540 114 T N -1.462 113.075 114.554 -0.030 0.000 2.812 114 T HA 0.728 5.072 4.350 -0.010 0.000 0.294 114 T C 0.443 175.127 174.700 -0.028 0.000 1.159 114 T CA -0.286 61.791 62.100 -0.037 0.000 1.008 114 T CB 1.358 70.189 68.868 -0.062 0.000 1.289 114 T HN 0.765 nan 8.240 nan 0.000 0.514 115 T N -0.783 113.758 114.554 -0.022 0.000 2.754 115 T HA 0.319 4.662 4.350 -0.010 0.000 0.286 115 T C 1.215 175.919 174.700 0.006 0.000 0.997 115 T CA -0.510 61.586 62.100 -0.007 0.000 0.982 115 T CB 0.336 69.205 68.868 0.002 0.000 1.027 115 T HN 0.728 nan 8.240 nan 0.000 0.529 116 E N 0.767 120.977 120.200 0.017 0.000 2.097 116 E HA -0.193 4.151 4.350 -0.010 0.000 0.196 116 E C 2.402 179.040 176.600 0.063 0.000 1.000 116 E CA 1.255 57.675 56.400 0.034 0.000 0.804 116 E CB -0.513 29.204 29.700 0.029 0.000 0.740 116 E HN 0.782 nan 8.360 nan 0.000 0.454 117 A N 1.329 124.189 122.820 0.066 0.000 2.121 117 A HA -0.114 4.200 4.320 -0.010 0.000 0.218 117 A C 1.536 179.226 177.584 0.177 0.000 1.154 117 A CA 1.040 53.143 52.037 0.110 0.000 0.679 117 A CB -0.033 19.019 19.000 0.086 0.000 0.795 117 A HN 0.097 nan 8.150 nan 0.000 0.458 118 N N -0.967 117.780 118.700 0.078 0.000 2.204 118 N HA 0.263 4.997 4.740 -0.010 0.000 0.219 118 N C 1.217 176.636 175.510 -0.151 0.000 1.151 118 N CA 0.710 53.736 53.050 -0.040 0.000 0.867 118 N CB 0.401 38.833 38.487 -0.093 0.000 1.043 118 N HN 0.375 nan 8.380 nan 0.000 0.516 119 A N 0.922 123.741 122.820 -0.002 0.000 2.067 119 A HA -0.106 4.208 4.320 -0.010 0.000 0.219 119 A C 1.821 179.402 177.584 -0.006 0.000 1.158 119 A CA 0.566 52.592 52.037 -0.019 0.000 0.661 119 A CB -0.865 18.152 19.000 0.029 0.000 0.801 119 A HN 0.620 nan 8.150 nan 0.000 0.452 120 W N 1.088 122.386 121.300 -0.004 0.000 2.468 120 W HA -0.073 4.580 4.660 -0.013 0.000 0.262 120 W C 0.375 176.891 176.519 -0.005 0.000 1.241 120 W CA 1.127 58.469 57.345 -0.006 0.000 1.232 120 W CB -0.407 29.049 29.460 -0.006 0.000 1.124 120 W HN 0.474 nan 8.180 nan 0.000 0.597 121 K N 1.165 121.031 120.400 -0.890 0.000 2.618 121 K HA 0.216 4.529 4.320 -0.010 0.000 0.207 121 K C 1.403 177.768 176.600 -0.392 0.000 1.058 121 K CA 0.552 56.352 56.287 -0.813 0.000 1.086 121 K CB 0.090 31.822 32.500 -1.279 0.000 0.827 121 K HN -0.030 nan 8.250 nan 0.000 0.481 122 S N 0.064 115.618 115.700 -0.244 0.000 2.428 122 S HA -0.053 4.411 4.470 -0.010 0.000 0.230 122 S C 0.760 175.307 174.600 -0.088 0.000 1.014 122 S CA 0.364 58.480 58.200 -0.140 0.000 0.957 122 S CB -0.271 62.878 63.200 -0.086 0.000 0.784 122 S HN 0.201 nan 8.310 nan 0.000 0.499 123 T N 2.874 117.382 114.554 -0.076 0.000 2.788 123 T HA 0.576 4.920 4.350 -0.010 0.000 0.296 123 T C -0.472 174.211 174.700 -0.028 0.000 1.009 123 T CA -0.570 61.508 62.100 -0.036 0.000 0.949 123 T CB 1.189 70.042 68.868 -0.025 0.000 0.946 123 T HN 0.200 nan 8.240 nan 0.000 0.453 124 L N 3.044 124.275 121.223 0.013 0.000 2.375 124 L HA 0.726 5.060 4.340 -0.010 0.000 0.271 124 L C 0.021 176.876 176.870 -0.026 0.000 1.107 124 L CA -0.890 53.972 54.840 0.036 0.000 0.806 124 L CB 1.357 43.508 42.059 0.153 0.000 1.146 124 L HN 0.323 nan 8.230 nan 0.000 0.447 125 V N 1.740 121.513 119.914 -0.234 0.000 2.735 125 V HA 0.981 5.095 4.120 -0.010 0.000 0.310 125 V C -0.126 175.385 176.094 -0.971 0.000 1.061 125 V CA 0.147 62.137 62.300 -0.516 0.000 0.913 125 V CB 1.763 33.404 31.823 -0.303 0.000 1.005 125 V HN 0.879 nan 8.190 nan 0.000 0.428 126 G N 3.995 111.777 108.800 -1.696 0.000 2.619 126 G HA2 0.691 4.645 3.960 -0.010 0.000 0.305 126 G HA3 0.691 4.645 3.960 -0.010 0.000 0.305 126 G C -1.629 172.456 174.900 -1.358 0.000 1.330 126 G CA -0.173 43.932 45.100 -1.658 0.000 0.789 126 G HN 1.535 nan 8.290 nan 0.000 0.487 127 H N -1.667 117.013 119.070 -0.649 0.000 2.996 127 H HA 0.812 5.366 4.556 -0.004 0.000 0.368 127 H C -1.977 173.499 175.328 0.246 0.000 1.185 127 H CA -0.935 55.014 56.048 -0.165 0.000 1.160 127 H CB 2.775 32.473 29.762 -0.107 0.000 1.820 127 H HN 0.352 nan 8.280 nan 0.000 0.547 128 D N 1.123 121.775 120.400 0.421 0.000 2.819 128 D HA 0.387 5.021 4.640 -0.010 0.000 0.232 128 D C -0.819 175.606 176.300 0.207 0.000 1.160 128 D CA -0.440 53.733 54.000 0.288 0.000 0.858 128 D CB 2.759 43.799 40.800 0.400 0.000 1.610 128 D HN 0.644 nan 8.370 nan 0.000 0.481 129 T N 1.810 116.392 114.554 0.045 0.000 2.792 129 T HA 0.538 4.882 4.350 -0.010 0.000 0.280 129 T C -0.623 174.081 174.700 0.008 0.000 0.990 129 T CA -0.416 61.761 62.100 0.128 0.000 0.960 129 T CB 0.408 69.369 68.868 0.155 0.000 0.939 129 T HN 0.063 nan 8.240 nan 0.000 0.439 130 F N 2.069 122.173 119.950 0.256 0.000 2.480 130 F HA 0.675 5.195 4.527 -0.012 0.000 0.329 130 F C 1.004 177.108 175.800 0.508 0.000 1.091 130 F CA -0.747 57.463 58.000 0.351 0.000 0.972 130 F CB 2.039 41.222 39.000 0.306 0.000 1.150 130 F HN 0.530 nan 8.300 nan 0.000 0.467 131 T N -1.844 113.146 114.554 0.728 0.000 2.901 131 T HA 0.405 4.749 4.350 -0.010 0.000 0.293 131 T C 0.225 175.181 174.700 0.427 0.000 1.084 131 T CA -1.057 61.404 62.100 0.601 0.000 1.008 131 T CB 2.127 71.194 68.868 0.332 0.000 1.170 131 T HN 0.554 nan 8.240 nan 0.000 0.509 132 K N 0.169 120.581 120.400 0.021 0.000 2.459 132 K HA 0.227 4.541 4.320 -0.010 0.000 0.193 132 K C 0.056 176.711 176.600 0.091 0.000 1.030 132 K CA 0.156 56.323 56.287 -0.200 0.000 1.026 132 K CB 0.224 32.426 32.500 -0.496 0.000 0.809 132 K HN 0.377 nan 8.250 nan 0.000 0.504 133 V N 2.289 122.289 119.914 0.144 0.000 2.394 133 V HA 0.143 4.257 4.120 -0.010 0.000 0.282 133 V C 0.044 176.175 176.094 0.063 0.000 1.031 133 V CA -0.930 61.418 62.300 0.080 0.000 0.881 133 V CB 1.486 33.336 31.823 0.044 0.000 0.982 133 V HN 0.053 nan 8.190 nan 0.000 0.451 134 K N 5.716 125.990 120.400 -0.210 0.000 2.322 134 K HA 0.415 4.728 4.320 -0.010 0.000 0.283 134 K C -2.030 174.463 176.600 -0.180 0.000 1.042 134 K CA -1.065 54.964 56.287 -0.430 0.000 0.958 134 K CB 0.865 32.806 32.500 -0.932 0.000 0.984 134 K HN 0.514 nan 8.250 nan 0.000 0.473 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 135 P CB 0.000 31.704 31.700 0.007 0.000 0.726