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 1lcz_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.760 174.900 -0.233 0.000 0.946 16 G CA 0.000 45.046 45.100 -0.089 0.000 0.502 17 I N 2.114 122.375 120.570 -0.515 0.000 2.252 17 I HA -0.013 4.158 4.170 0.001 0.000 0.245 17 I C 1.328 177.382 176.117 -0.106 0.000 1.102 17 I CA 0.999 62.046 61.300 -0.422 0.000 1.385 17 I CB -0.291 37.284 38.000 -0.708 0.000 1.064 17 I HN 0.001 nan 8.210 nan 0.000 0.414 18 T N 1.591 116.015 114.554 -0.216 0.000 2.934 18 T HA 0.381 4.731 4.350 0.001 0.000 0.306 18 T C 0.286 174.900 174.700 -0.143 0.000 1.042 18 T CA 0.793 62.781 62.100 -0.188 0.000 1.145 18 T CB 0.656 69.413 68.868 -0.185 0.000 0.982 18 T HN 0.683 nan 8.240 nan 0.000 0.544 19 G N 2.228 110.921 108.800 -0.180 0.000 2.320 19 G HA2 0.257 4.217 3.960 0.001 0.000 0.274 19 G HA3 0.257 4.217 3.960 0.001 0.000 0.274 19 G C -0.962 173.758 174.900 -0.300 0.000 1.324 19 G CA -0.919 44.023 45.100 -0.262 0.000 0.957 19 G HN 0.702 nan 8.290 nan 0.000 0.481 20 T N 0.789 115.097 114.554 -0.409 0.000 2.771 20 T HA 0.633 4.984 4.350 0.001 0.000 0.281 20 T C -1.135 173.235 174.700 -0.550 0.000 0.982 20 T CA 0.152 62.011 62.100 -0.402 0.000 0.978 20 T CB 0.833 69.494 68.868 -0.344 0.000 0.930 20 T HN 0.476 nan 8.240 nan 0.000 0.447 21 W N 1.828 122.831 121.300 -0.494 0.000 2.882 21 W HA 0.689 5.350 4.660 0.002 0.000 0.345 21 W C -1.213 175.098 176.519 -0.348 0.000 1.125 21 W CA -0.910 56.282 57.345 -0.255 0.000 1.167 21 W CB 1.124 30.608 29.460 0.040 0.000 1.431 21 W HN 0.514 nan 8.180 nan 0.000 0.543 22 Y N 1.703 122.312 120.300 0.514 0.000 2.524 22 Y HA 0.326 4.876 4.550 0.001 0.000 0.347 22 Y C 0.309 176.377 175.900 0.280 0.000 1.005 22 Y CA -1.401 56.903 58.100 0.340 0.000 1.025 22 Y CB 1.507 40.067 38.460 0.166 0.000 1.275 22 Y HN 0.439 nan 8.280 nan 0.000 0.460 23 N N 0.461 119.287 118.700 0.211 0.000 2.530 23 N HA 0.116 4.856 4.740 0.001 0.000 0.283 23 N C 0.764 176.279 175.510 0.008 0.000 1.238 23 N CA -0.738 52.223 53.050 -0.148 0.000 0.971 23 N CB 0.492 38.557 38.487 -0.704 0.000 1.195 23 N HN 0.610 nan 8.380 nan 0.000 0.583 24 Q N -0.052 119.737 119.800 -0.019 0.000 2.368 24 Q HA -0.076 4.264 4.340 0.001 0.000 0.210 24 Q C 0.955 176.973 176.000 0.031 0.000 0.982 24 Q CA 1.483 57.305 55.803 0.032 0.000 0.884 24 Q CB -0.676 28.092 28.738 0.049 0.000 0.933 24 Q HN 0.776 nan 8.270 nan 0.000 0.460 25 L N -0.709 120.530 121.223 0.027 0.000 2.509 25 L HA 0.273 4.613 4.340 0.001 0.000 0.222 25 L C 1.364 178.259 176.870 0.042 0.000 1.123 25 L CA 0.477 55.338 54.840 0.036 0.000 0.856 25 L CB -0.030 42.054 42.059 0.042 0.000 0.985 25 L HN 0.445 nan 8.230 nan 0.000 0.456 26 G N -0.822 108.013 108.800 0.058 0.000 2.179 26 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 26 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 26 G C 0.297 175.272 174.900 0.125 0.000 0.990 26 G CA 0.070 45.204 45.100 0.056 0.000 0.646 26 G HN 0.249 nan 8.290 nan 0.000 0.517 27 S N 0.531 116.320 115.700 0.149 0.000 2.585 27 S HA 0.586 5.056 4.470 0.001 0.000 0.273 27 S C 0.382 175.107 174.600 0.208 0.000 1.339 27 S CA 0.582 58.867 58.200 0.142 0.000 1.028 27 S CB 1.392 64.694 63.200 0.169 0.000 0.906 27 S HN 0.416 nan 8.310 nan 0.000 0.528 28 T N 2.837 117.411 114.554 0.032 0.000 2.807 28 T HA 0.522 4.872 4.350 0.001 0.000 0.279 28 T C -1.222 173.335 174.700 -0.237 0.000 0.993 28 T CA -0.300 61.801 62.100 0.002 0.000 0.970 28 T CB 0.521 69.461 68.868 0.120 0.000 0.950 28 T HN 0.429 nan 8.240 nan 0.000 0.441 29 F N 4.620 124.364 119.950 -0.343 0.000 2.496 29 F HA 0.651 5.178 4.527 0.001 0.000 0.341 29 F C -1.551 174.096 175.800 -0.256 0.000 1.134 29 F CA -1.773 56.005 58.000 -0.371 0.000 0.968 29 F CB 0.472 39.208 39.000 -0.439 0.000 1.205 29 F HN 0.424 nan 8.300 nan 0.000 0.436 30 I N 7.525 127.897 120.570 -0.331 0.000 2.330 30 I HA 0.511 4.681 4.170 0.001 0.000 0.289 30 I C -0.848 174.952 176.117 -0.527 0.000 1.001 30 I CA -0.926 60.145 61.300 -0.381 0.000 1.193 30 I CB 1.556 39.432 38.000 -0.206 0.000 1.345 30 I HN 0.452 nan 8.210 nan 0.000 0.461 31 V N 5.335 124.854 119.914 -0.658 0.000 2.962 31 V HA 0.625 4.745 4.120 0.001 0.000 0.313 31 V C -0.578 175.280 176.094 -0.394 0.000 1.099 31 V CA -0.039 61.878 62.300 -0.638 0.000 0.971 31 V CB 2.758 33.908 31.823 -1.121 0.000 1.028 31 V HN 0.729 nan 8.190 nan 0.000 0.430 32 T N 5.011 119.384 114.554 -0.301 0.000 2.840 32 T HA 0.719 5.069 4.350 0.001 0.000 0.287 32 T C -0.378 174.192 174.700 -0.217 0.000 0.991 32 T CA 0.024 61.993 62.100 -0.219 0.000 0.964 32 T CB 1.371 70.152 68.868 -0.145 0.000 0.954 32 T HN 1.110 nan 8.240 nan 0.000 0.438 33 A N 2.745 125.414 122.820 -0.251 0.000 2.260 33 A HA 0.762 5.083 4.320 0.001 0.000 0.308 33 A C 0.748 178.301 177.584 -0.053 0.000 1.254 33 A CA -0.581 51.288 52.037 -0.280 0.000 0.874 33 A CB 0.295 18.915 19.000 -0.633 0.000 1.153 33 A HN 0.932 nan 8.150 nan 0.000 0.527 34 G N 0.251 109.109 108.800 0.097 0.000 2.476 34 G HA2 0.491 4.452 3.960 0.001 0.000 0.286 34 G HA3 0.491 4.452 3.960 0.001 0.000 0.286 34 G C 0.994 175.995 174.900 0.169 0.000 1.177 34 G CA 0.082 45.244 45.100 0.103 0.000 0.870 34 G HN 1.286 nan 8.290 nan 0.000 0.528 35 A N 0.422 123.293 122.820 0.085 0.000 2.070 35 A HA -0.035 4.285 4.320 0.001 0.000 0.220 35 A C 1.723 179.319 177.584 0.020 0.000 1.159 35 A CA 1.955 54.030 52.037 0.064 0.000 0.656 35 A CB -0.165 18.853 19.000 0.030 0.000 0.800 35 A HN 0.624 nan 8.150 nan 0.000 0.453 36 D N -2.552 117.857 120.400 0.014 0.000 2.328 36 D HA 0.304 4.944 4.640 0.001 0.000 0.221 36 D C 1.077 177.328 176.300 -0.082 0.000 1.072 36 D CA 0.745 54.727 54.000 -0.030 0.000 0.850 36 D CB -0.447 40.346 40.800 -0.011 0.000 0.922 36 D HN 0.697 nan 8.370 nan 0.000 0.516 37 G N -0.562 108.164 108.800 -0.123 0.000 2.176 37 G HA2 -0.097 3.863 3.960 0.001 0.000 0.232 37 G HA3 -0.097 3.863 3.960 0.001 0.000 0.232 37 G C 0.418 175.369 174.900 0.085 0.000 0.986 37 G CA -0.035 44.862 45.100 -0.339 0.000 0.643 37 G HN 0.779 nan 8.290 nan 0.000 0.522 38 A N 0.205 123.128 122.820 0.171 0.000 2.354 38 A HA 0.800 5.120 4.320 0.001 0.000 0.269 38 A C 0.185 177.878 177.584 0.181 0.000 1.109 38 A CA -0.015 52.116 52.037 0.157 0.000 0.800 38 A CB 0.573 19.620 19.000 0.078 0.000 1.045 38 A HN 0.825 nan 8.150 nan 0.000 0.489 39 L N 1.910 123.200 121.223 0.112 0.000 2.365 39 L HA 0.702 5.043 4.340 0.001 0.000 0.273 39 L C 0.043 176.904 176.870 -0.015 0.000 1.000 39 L CA -0.460 54.380 54.840 0.000 0.000 0.819 39 L CB 2.412 44.475 42.059 0.005 0.000 1.284 39 L HN 0.940 nan 8.230 nan 0.000 0.418 40 T N -0.677 113.831 114.554 -0.076 0.000 2.923 40 T HA 0.900 5.251 4.350 0.001 0.000 0.311 40 T C -0.375 174.259 174.700 -0.110 0.000 1.183 40 T CA -0.226 61.839 62.100 -0.058 0.000 1.020 40 T CB 2.531 71.377 68.868 -0.036 0.000 1.165 40 T HN 0.971 nan 8.240 nan 0.000 0.482 41 G N 0.972 109.725 108.800 -0.078 0.000 2.360 41 G HA2 0.588 4.548 3.960 0.001 0.000 0.276 41 G HA3 0.588 4.548 3.960 0.001 0.000 0.276 41 G C -0.870 174.015 174.900 -0.024 0.000 1.256 41 G CA -0.058 44.983 45.100 -0.099 0.000 0.890 41 G HN 1.680 nan 8.290 nan 0.000 0.486 42 T N -2.644 111.904 114.554 -0.010 0.000 2.900 42 T HA 0.702 5.052 4.350 0.001 0.000 0.295 42 T C -1.602 173.204 174.700 0.176 0.000 1.044 42 T CA -0.618 61.534 62.100 0.086 0.000 0.995 42 T CB 2.465 71.366 68.868 0.055 0.000 1.072 42 T HN 1.160 nan 8.240 nan 0.000 0.473 43 Y N 0.594 120.984 120.300 0.151 0.000 2.425 43 Y HA 0.616 5.167 4.550 0.002 0.000 0.344 43 Y C -0.553 175.552 175.900 0.342 0.000 0.969 43 Y CA -0.877 57.358 58.100 0.225 0.000 1.052 43 Y CB 2.078 40.649 38.460 0.184 0.000 1.215 43 Y HN 0.985 nan 8.280 nan 0.000 0.451 44 E N 3.779 124.023 120.200 0.075 0.000 2.220 44 E HA 0.370 4.720 4.350 0.001 0.000 0.256 44 E C -1.542 175.182 176.600 0.206 0.000 0.881 44 E CA -0.546 56.015 56.400 0.269 0.000 0.766 44 E CB 1.303 31.100 29.700 0.163 0.000 1.187 44 E HN 0.509 nan 8.360 nan 0.000 0.419 45 S N 3.044 119.023 115.700 0.464 0.000 2.513 45 S HA 0.453 4.924 4.470 0.001 0.000 0.276 45 S C 0.863 175.564 174.600 0.169 0.000 1.254 45 S CA 0.157 58.578 58.200 0.368 0.000 1.053 45 S CB 1.197 64.577 63.200 0.300 0.000 0.958 45 S HN 0.669 nan 8.310 nan 0.000 0.491 46 A N 4.413 127.307 122.820 0.123 0.000 2.066 46 A HA 0.273 4.593 4.320 0.001 0.000 0.218 46 A C 0.929 178.524 177.584 0.019 0.000 1.157 46 A CA 1.158 53.235 52.037 0.067 0.000 0.670 46 A CB -0.480 18.556 19.000 0.061 0.000 0.804 46 A HN 1.147 nan 8.150 nan 0.000 0.453 47 V N -5.568 114.335 119.914 -0.018 0.000 3.164 47 V HA 0.889 5.010 4.120 0.001 0.000 0.313 47 V C 0.511 176.495 176.094 -0.185 0.000 1.188 47 V CA -0.416 61.835 62.300 -0.082 0.000 1.058 47 V CB 0.610 32.384 31.823 -0.081 0.000 1.110 47 V HN 1.902 nan 8.190 nan 0.000 0.453 48 G N 1.353 110.035 108.800 -0.196 0.000 2.681 48 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 48 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 48 G C -0.369 174.389 174.900 -0.237 0.000 1.353 48 G CA 0.230 45.161 45.100 -0.281 0.000 0.872 48 G HN 1.641 nan 8.290 nan 0.000 0.557 49 N N 1.370 119.900 118.700 -0.283 0.000 2.807 49 N HA 0.611 5.352 4.740 0.001 0.000 0.259 49 N C 0.095 175.512 175.510 -0.155 0.000 1.149 49 N CA 0.947 53.897 53.050 -0.167 0.000 1.042 49 N CB -0.242 38.164 38.487 -0.135 0.000 1.367 49 N HN 1.449 nan 8.380 nan 0.000 0.516 50 A N 1.746 124.530 122.820 -0.060 0.000 2.594 50 A HA 0.674 4.995 4.320 0.001 0.000 0.295 50 A C -1.212 176.530 177.584 0.262 0.000 1.071 50 A CA -0.785 51.328 52.037 0.126 0.000 0.685 50 A CB 1.443 20.391 19.000 -0.087 0.000 1.285 50 A HN 0.478 nan 8.150 nan 0.000 0.405 51 E N 1.064 121.549 120.200 0.475 0.000 2.335 51 E HA 0.564 4.914 4.350 0.001 0.000 0.280 51 E C -0.107 176.634 176.600 0.236 0.000 0.918 51 E CA 0.270 56.830 56.400 0.267 0.000 0.765 51 E CB 1.755 31.549 29.700 0.157 0.000 1.218 51 E HN 1.936 nan 8.360 nan 0.000 0.425 52 S N 2.163 117.941 115.700 0.129 0.000 3.368 52 S HA -0.232 4.239 4.470 0.001 0.000 0.632 52 S C -0.536 174.136 174.600 0.121 0.000 2.690 52 S CA 0.868 59.101 58.200 0.054 0.000 3.124 52 S CB -0.330 62.838 63.200 -0.053 0.000 0.317 52 S HN 0.695 nan 8.310 nan 0.000 1.617 53 R N 0.120 120.632 120.500 0.019 0.000 2.404 53 R HA 0.603 4.943 4.340 0.001 0.000 0.291 53 R C -1.207 174.994 176.300 -0.165 0.000 1.025 53 R CA -0.227 55.909 56.100 0.061 0.000 0.991 53 R CB 0.667 31.004 30.300 0.061 0.000 1.053 53 R HN 0.466 nan 8.270 nan 0.000 0.479 54 Y N 0.006 120.418 120.300 0.187 0.000 2.462 54 Y HA 0.262 4.812 4.550 0.001 0.000 0.346 54 Y C 0.129 176.065 175.900 0.060 0.000 0.976 54 Y CA -1.028 57.137 58.100 0.107 0.000 1.044 54 Y CB 1.564 40.054 38.460 0.050 0.000 1.230 54 Y HN 0.199 nan 8.280 nan 0.000 0.455 55 V N 4.829 124.823 119.914 0.134 0.000 2.715 55 V HA 0.216 4.336 4.120 0.001 0.000 0.299 55 V C -0.170 175.968 176.094 0.072 0.000 1.054 55 V CA -0.138 62.209 62.300 0.077 0.000 1.077 55 V CB 0.502 32.347 31.823 0.037 0.000 0.972 55 V HN 0.597 nan 8.190 nan 0.000 0.484 56 L N 2.852 124.117 121.223 0.070 0.000 2.354 56 L HA 1.001 5.341 4.340 0.001 0.000 0.264 56 L C -0.506 176.407 176.870 0.071 0.000 1.008 56 L CA -0.240 54.652 54.840 0.087 0.000 0.819 56 L CB 2.371 44.498 42.059 0.113 0.000 1.339 56 L HN 0.530 nan 8.230 nan 0.000 0.420 57 T N 0.466 115.087 114.554 0.112 0.000 2.956 57 T HA 0.889 5.239 4.350 0.001 0.000 0.312 57 T C -0.521 174.279 174.700 0.167 0.000 1.151 57 T CA 0.180 62.338 62.100 0.097 0.000 1.024 57 T CB 1.414 70.320 68.868 0.064 0.000 1.140 57 T HN 1.333 nan 8.240 nan 0.000 0.473 58 G N 2.771 111.666 108.800 0.158 0.000 2.682 58 G HA2 0.743 4.703 3.960 0.001 0.000 0.303 58 G HA3 0.743 4.703 3.960 0.001 0.000 0.303 58 G C -1.944 173.062 174.900 0.177 0.000 1.341 58 G CA -0.786 44.443 45.100 0.215 0.000 0.784 58 G HN 0.704 nan 8.290 nan 0.000 0.497 59 R N -1.104 119.519 120.500 0.205 0.000 2.740 59 R HA 0.596 4.937 4.340 0.001 0.000 0.273 59 R C -1.665 174.799 176.300 0.273 0.000 0.998 59 R CA -0.670 55.544 56.100 0.191 0.000 0.900 59 R CB 1.763 32.125 30.300 0.103 0.000 1.223 59 R HN 0.872 nan 8.270 nan 0.000 0.466 60 Y N -2.096 118.232 120.300 0.047 0.000 2.597 60 Y HA 0.438 4.988 4.550 0.000 0.000 0.340 60 Y C -0.892 175.030 175.900 0.036 0.000 1.097 60 Y CA -1.694 56.434 58.100 0.047 0.000 1.037 60 Y CB 1.081 39.555 38.460 0.024 0.000 1.305 60 Y HN 0.455 nan 8.280 nan 0.000 0.463 61 D N 1.449 121.821 120.400 -0.045 0.000 2.344 61 D HA 0.145 4.785 4.640 0.001 0.000 0.253 61 D C 0.582 176.722 176.300 -0.266 0.000 1.255 61 D CA 0.337 54.254 54.000 -0.137 0.000 0.894 61 D CB 0.841 41.650 40.800 0.015 0.000 1.067 61 D HN 0.679 nan 8.370 nan 0.000 0.492 62 S N 2.296 117.693 115.700 -0.506 0.000 2.660 62 S HA 0.224 4.694 4.470 0.001 0.000 0.223 62 S C 0.828 175.368 174.600 -0.099 0.000 0.963 62 S CA -0.122 57.833 58.200 -0.408 0.000 0.932 62 S CB 0.185 63.101 63.200 -0.473 0.000 0.775 62 S HN 0.481 nan 8.310 nan 0.000 0.531 63 A N 1.700 124.487 122.820 -0.056 0.000 3.410 63 A HA 0.622 4.942 4.320 0.001 0.000 0.276 63 A C -2.852 174.746 177.584 0.023 0.000 0.995 63 A CA -1.269 50.765 52.037 -0.004 0.000 0.934 63 A CB 0.107 19.096 19.000 -0.019 0.000 1.191 63 A HN 0.307 nan 8.150 nan 0.000 0.511 64 P HA 0.329 nan 4.420 nan 0.000 0.269 64 P C 0.530 177.867 177.300 0.061 0.000 1.217 64 P CA 0.095 63.242 63.100 0.078 0.000 0.783 64 P CB 0.617 32.393 31.700 0.127 0.000 0.898 65 A N 1.204 124.059 122.820 0.058 0.000 2.406 65 A HA 0.387 4.708 4.320 0.001 0.000 0.243 65 A C 0.791 178.406 177.584 0.052 0.000 1.082 65 A CA 0.365 52.429 52.037 0.046 0.000 0.786 65 A CB -0.461 18.564 19.000 0.042 0.000 1.029 65 A HN 0.637 nan 8.150 nan 0.000 0.495 66 T N -1.500 113.079 114.554 0.043 0.000 3.313 66 T HA 0.365 4.716 4.350 0.001 0.000 0.263 66 T C -0.251 174.471 174.700 0.037 0.000 0.983 66 T CA 0.083 62.209 62.100 0.044 0.000 0.963 66 T CB -0.401 68.491 68.868 0.041 0.000 1.141 66 T HN 0.611 nan 8.240 nan 0.000 0.526 67 D N 2.190 122.612 120.400 0.035 0.000 2.435 67 D HA 0.350 4.990 4.640 0.001 0.000 0.257 67 D C 1.695 178.013 176.300 0.030 0.000 1.290 67 D CA 0.707 54.725 54.000 0.029 0.000 0.994 67 D CB -0.635 40.181 40.800 0.026 0.000 1.014 67 D HN 0.430 nan 8.370 nan 0.000 0.378 68 G N -0.933 107.885 108.800 0.030 0.000 4.399 68 G HA2 0.243 4.203 3.960 0.001 0.000 0.268 68 G HA3 0.243 4.203 3.960 0.001 0.000 0.268 68 G C -0.278 174.639 174.900 0.028 0.000 1.038 68 G CA -0.266 44.849 45.100 0.027 0.000 0.811 68 G HN 0.265 nan 8.290 nan 0.000 0.408 69 S N 0.097 115.819 115.700 0.037 0.000 2.617 69 S HA 0.664 5.134 4.470 0.001 0.000 0.269 69 S C 0.872 175.507 174.600 0.057 0.000 1.292 69 S CA -0.059 58.167 58.200 0.043 0.000 1.010 69 S CB 1.799 65.028 63.200 0.047 0.000 0.944 69 S HN 0.450 nan 8.310 nan 0.000 0.536 70 G N 0.257 109.093 108.800 0.061 0.000 2.616 70 G HA2 0.467 4.427 3.960 0.001 0.000 0.268 70 G HA3 0.467 4.427 3.960 0.001 0.000 0.268 70 G C -0.736 174.248 174.900 0.140 0.000 1.213 70 G CA -0.547 44.603 45.100 0.084 0.000 0.926 70 G HN 0.598 nan 8.290 nan 0.000 0.523 71 T N 0.707 115.394 114.554 0.222 0.000 2.756 71 T HA 0.556 4.906 4.350 0.001 0.000 0.290 71 T C 0.539 175.377 174.700 0.229 0.000 0.985 71 T CA -0.032 62.219 62.100 0.251 0.000 0.955 71 T CB 1.231 70.315 68.868 0.361 0.000 0.930 71 T HN 0.815 nan 8.240 nan 0.000 0.451 72 A N 3.968 126.893 122.820 0.175 0.000 2.477 72 A HA 0.656 4.976 4.320 0.001 0.000 0.246 72 A C -0.208 177.492 177.584 0.193 0.000 1.078 72 A CA -0.211 51.920 52.037 0.156 0.000 0.770 72 A CB -0.402 18.662 19.000 0.108 0.000 1.011 72 A HN 0.825 nan 8.150 nan 0.000 0.494 73 L N -0.815 120.526 121.223 0.196 0.000 2.838 73 L HA 1.012 5.353 4.340 0.001 0.000 0.266 73 L C -0.205 176.797 176.870 0.221 0.000 1.040 73 L CA -0.018 54.966 54.840 0.239 0.000 0.906 73 L CB 1.139 43.369 42.059 0.286 0.000 1.501 73 L HN 1.268 nan 8.230 nan 0.000 0.407 74 G N -1.262 107.699 108.800 0.268 0.000 2.703 74 G HA2 0.654 4.614 3.960 0.001 0.000 0.294 74 G HA3 0.654 4.614 3.960 0.001 0.000 0.294 74 G C -2.477 172.627 174.900 0.341 0.000 1.451 74 G CA -0.068 45.150 45.100 0.196 0.000 0.869 74 G HN 1.552 nan 8.290 nan 0.000 0.516 75 W N -0.318 121.021 121.300 0.065 0.000 3.074 75 W HA 0.813 5.474 4.660 0.002 0.000 0.332 75 W C -1.056 175.523 176.519 0.100 0.000 1.253 75 W CA -1.203 56.164 57.345 0.037 0.000 1.180 75 W CB 1.023 30.454 29.460 -0.048 0.000 1.445 75 W HN 0.615 nan 8.180 nan 0.000 0.573 76 T N 1.614 116.323 114.554 0.257 0.000 2.907 76 T HA 0.699 5.049 4.350 0.001 0.000 0.292 76 T C -1.468 173.299 174.700 0.112 0.000 1.043 76 T CA -0.692 61.475 62.100 0.112 0.000 1.003 76 T CB 1.948 70.837 68.868 0.034 0.000 1.084 76 T HN 0.475 nan 8.240 nan 0.000 0.483 77 V N 1.509 121.375 119.914 -0.080 0.000 2.623 77 V HA 0.739 4.859 4.120 0.001 0.000 0.304 77 V C -0.415 175.307 176.094 -0.619 0.000 1.054 77 V CA -1.030 61.057 62.300 -0.356 0.000 0.882 77 V CB 1.743 33.161 31.823 -0.675 0.000 1.002 77 V HN 1.118 nan 8.190 nan 0.000 0.424 78 A N 3.619 126.183 122.820 -0.428 0.000 2.260 78 A HA 0.594 4.915 4.320 0.001 0.000 0.308 78 A C -0.534 176.824 177.584 -0.376 0.000 1.254 78 A CA -0.467 51.372 52.037 -0.330 0.000 0.874 78 A CB 0.222 19.164 19.000 -0.096 0.000 1.153 78 A HN 0.936 nan 8.150 nan 0.000 0.527 79 W N 2.730 123.989 121.300 -0.069 0.000 1.317 79 W HA 0.265 4.924 4.660 -0.001 0.000 0.492 79 W C 0.841 177.428 176.519 0.114 0.000 0.581 79 W CA 0.216 57.443 57.345 -0.197 0.000 2.503 79 W CB -0.015 29.264 29.460 -0.301 0.000 1.157 79 W HN 0.601 nan 8.180 nan 0.000 0.299 80 K N 2.747 123.400 120.400 0.421 0.000 2.507 80 K HA 0.205 4.526 4.320 0.001 0.000 0.251 80 K C -0.612 176.140 176.600 0.253 0.000 0.943 80 K CA -0.526 55.954 56.287 0.322 0.000 0.794 80 K CB 0.872 33.450 32.500 0.130 0.000 1.188 80 K HN 0.166 nan 8.250 nan 0.000 0.428 81 N N 1.557 120.313 118.700 0.093 0.000 3.343 81 N HA 0.175 4.916 4.740 0.001 0.000 0.330 81 N C -0.041 175.370 175.510 -0.165 0.000 1.560 81 N CA -0.769 52.201 53.050 -0.134 0.000 0.752 81 N CB 0.007 38.236 38.487 -0.431 0.000 1.863 81 N HN 0.549 nan 8.380 nan 0.000 0.636 82 N N -1.775 116.715 118.700 -0.351 0.000 2.512 82 N HA -0.010 4.730 4.740 0.001 0.000 0.183 82 N C 0.153 175.317 175.510 -0.577 0.000 1.073 82 N CA 0.799 53.547 53.050 -0.503 0.000 0.911 82 N CB -0.123 37.947 38.487 -0.695 0.000 0.964 82 N HN 0.376 nan 8.380 nan 0.000 0.447 83 Y N -0.258 120.019 120.300 -0.039 0.000 2.522 83 Y HA 0.325 4.876 4.550 0.001 0.000 0.277 83 Y C 0.992 176.909 175.900 0.028 0.000 1.104 83 Y CA 0.011 58.107 58.100 -0.008 0.000 1.260 83 Y CB 0.474 38.923 38.460 -0.018 0.000 1.151 83 Y HN -0.163 nan 8.280 nan 0.000 0.539 84 R N -0.007 120.599 120.500 0.178 0.000 2.734 84 R HA 0.377 4.717 4.340 0.001 0.000 0.271 84 R C -2.009 174.384 176.300 0.155 0.000 1.021 84 R CA -0.762 55.438 56.100 0.166 0.000 0.893 84 R CB 1.418 31.854 30.300 0.226 0.000 1.244 84 R HN -0.059 nan 8.270 nan 0.000 0.464 85 N N 0.812 119.539 118.700 0.046 0.000 2.533 85 N HA 0.337 5.077 4.740 0.001 0.000 0.289 85 N C -1.015 174.344 175.510 -0.251 0.000 1.103 85 N CA -0.142 52.859 53.050 -0.081 0.000 0.877 85 N CB 2.121 40.481 38.487 -0.211 0.000 1.419 85 N HN 0.661 nan 8.380 nan 0.000 0.517 86 A N 2.269 125.033 122.820 -0.093 0.000 2.275 86 A HA 0.151 4.471 4.320 0.001 0.000 0.212 86 A C -0.006 177.559 177.584 -0.032 0.000 1.201 86 A CA 0.029 52.020 52.037 -0.077 0.000 0.843 86 A CB -0.539 18.446 19.000 -0.025 0.000 0.873 86 A HN 0.789 nan 8.150 nan 0.000 0.492 87 H N 0.562 119.694 119.070 0.103 0.000 2.592 87 H HA -0.153 4.404 4.556 0.001 0.000 0.323 87 H C 0.029 175.401 175.328 0.073 0.000 1.117 87 H CA 0.988 57.080 56.048 0.072 0.000 1.120 87 H CB -2.093 27.693 29.762 0.040 0.000 1.561 87 H HN 0.831 nan 8.280 nan 0.000 0.409 88 S N -1.761 114.055 115.700 0.193 0.000 2.567 88 S HA 0.871 5.342 4.470 0.001 0.000 0.270 88 S C -0.823 173.932 174.600 0.258 0.000 1.152 88 S CA -0.514 57.804 58.200 0.197 0.000 0.835 88 S CB 2.819 66.116 63.200 0.161 0.000 1.115 88 S HN 0.940 nan 8.310 nan 0.000 0.459 89 A N 0.901 123.817 122.820 0.159 0.000 2.486 89 A HA 0.884 5.204 4.320 0.001 0.000 0.300 89 A C -0.560 177.026 177.584 0.003 0.000 1.048 89 A CA -0.754 51.281 52.037 -0.003 0.000 0.696 89 A CB 1.793 20.760 19.000 -0.055 0.000 1.278 89 A HN 0.889 nan 8.150 nan 0.000 0.405 90 T N 1.809 116.294 114.554 -0.115 0.000 2.863 90 T HA 0.727 5.077 4.350 0.001 0.000 0.285 90 T C -0.212 174.282 174.700 -0.343 0.000 1.009 90 T CA -0.176 61.758 62.100 -0.278 0.000 0.989 90 T CB 1.510 70.054 68.868 -0.539 0.000 1.004 90 T HN 1.043 nan 8.240 nan 0.000 0.455 91 T N 0.119 114.462 114.554 -0.352 0.000 2.812 91 T HA 0.596 4.946 4.350 0.001 0.000 0.282 91 T C -1.060 173.452 174.700 -0.312 0.000 0.990 91 T CA -0.841 61.122 62.100 -0.227 0.000 0.960 91 T CB 1.052 69.847 68.868 -0.121 0.000 0.948 91 T HN 0.568 nan 8.240 nan 0.000 0.438 92 W N 2.034 122.931 121.300 -0.671 0.000 2.478 92 W HA 0.580 5.241 4.660 0.002 0.000 0.318 92 W C 0.106 176.291 176.519 -0.557 0.000 1.062 92 W CA -0.902 56.018 57.345 -0.708 0.000 1.210 92 W CB 2.219 30.795 29.460 -1.474 0.000 1.325 92 W HN 0.733 nan 8.180 nan 0.000 0.496 93 S N 2.254 117.928 115.700 -0.044 0.000 2.561 93 S HA 0.878 5.348 4.470 0.001 0.000 0.303 93 S C -0.178 174.456 174.600 0.058 0.000 1.110 93 S CA -0.008 58.191 58.200 -0.002 0.000 1.034 93 S CB 1.385 64.586 63.200 0.001 0.000 1.010 93 S HN 0.762 nan 8.310 nan 0.000 0.482 94 G N 2.892 111.749 108.800 0.095 0.000 2.450 94 G HA2 0.517 4.477 3.960 0.001 0.000 0.273 94 G HA3 0.517 4.477 3.960 0.001 0.000 0.273 94 G C -2.146 172.845 174.900 0.152 0.000 1.221 94 G CA -0.693 44.485 45.100 0.130 0.000 0.900 94 G HN 0.877 nan 8.290 nan 0.000 0.483 95 Q N -1.161 118.738 119.800 0.164 0.000 2.379 95 Q HA 0.614 4.955 4.340 0.001 0.000 0.278 95 Q C -1.835 174.284 176.000 0.199 0.000 1.068 95 Q CA -1.058 54.850 55.803 0.175 0.000 0.816 95 Q CB 2.807 31.625 28.738 0.133 0.000 1.387 95 Q HN 0.713 nan 8.270 nan 0.000 0.413 96 Y N 1.411 121.765 120.300 0.091 0.000 2.313 96 Y HA 0.521 5.071 4.550 0.000 0.000 0.332 96 Y C -1.365 174.606 175.900 0.119 0.000 1.071 96 Y CA -0.599 57.550 58.100 0.080 0.000 1.169 96 Y CB 1.309 39.800 38.460 0.053 0.000 1.192 96 Y HN 0.480 nan 8.280 nan 0.000 0.487 97 V N 7.775 127.417 119.914 -0.454 0.000 2.349 97 V HA 0.471 4.591 4.120 0.001 0.000 0.284 97 V C 0.654 176.359 176.094 -0.648 0.000 1.014 97 V CA -0.369 61.701 62.300 -0.383 0.000 0.826 97 V CB 0.676 32.429 31.823 -0.116 0.000 1.009 97 V HN 1.096 nan 8.190 nan 0.000 0.431 98 G N 2.687 111.022 108.800 -0.776 0.000 2.516 98 G HA2 0.728 4.689 3.960 0.001 0.000 0.276 98 G HA3 0.728 4.689 3.960 0.001 0.000 0.276 98 G C 0.336 175.154 174.900 -0.137 0.000 1.390 98 G CA 0.328 45.140 45.100 -0.480 0.000 1.050 98 G HN 1.505 nan 8.290 nan 0.000 0.519 99 G N -2.821 105.970 108.800 -0.015 0.000 2.316 99 G HA2 0.443 4.403 3.960 0.001 0.000 0.349 99 G HA3 0.443 4.403 3.960 0.001 0.000 0.349 99 G C 0.851 175.762 174.900 0.018 0.000 1.274 99 G CA 0.549 45.651 45.100 0.004 0.000 1.018 99 G HN 1.573 nan 8.290 nan 0.000 0.486 100 A N -0.601 122.227 122.820 0.014 0.000 1.902 100 A HA 0.245 4.565 4.320 0.001 0.000 0.217 100 A C 1.137 178.728 177.584 0.012 0.000 1.181 100 A CA 2.185 54.229 52.037 0.012 0.000 0.623 100 A CB -0.320 18.687 19.000 0.011 0.000 0.818 100 A HN 0.652 nan 8.150 nan 0.000 0.443 101 E N 0.412 120.623 120.200 0.018 0.000 2.400 101 E HA 0.504 4.854 4.350 0.001 0.000 0.232 101 E C -0.563 176.067 176.600 0.050 0.000 0.988 101 E CA -0.474 55.945 56.400 0.031 0.000 0.823 101 E CB 0.920 30.643 29.700 0.037 0.000 1.246 101 E HN 0.467 nan 8.360 nan 0.000 0.441 102 A N 3.549 126.405 122.820 0.060 0.000 2.477 102 A HA 0.323 4.643 4.320 0.001 0.000 0.246 102 A C 0.109 177.884 177.584 0.318 0.000 1.078 102 A CA -0.050 52.069 52.037 0.136 0.000 0.770 102 A CB 0.387 19.521 19.000 0.224 0.000 1.011 102 A HN 0.388 nan 8.150 nan 0.000 0.494 103 R N 1.052 121.754 120.500 0.336 0.000 2.771 103 R HA 0.597 4.938 4.340 0.001 0.000 0.274 103 R C -1.525 174.975 176.300 0.333 0.000 0.987 103 R CA -0.584 55.770 56.100 0.424 0.000 0.908 103 R CB 1.741 32.184 30.300 0.238 0.000 1.213 103 R HN 0.694 nan 8.270 nan 0.000 0.468 104 I N 2.503 123.269 120.570 0.326 0.000 2.439 104 I HA 0.269 4.440 4.170 0.001 0.000 0.283 104 I C -0.540 175.783 176.117 0.343 0.000 1.023 104 I CA -0.691 60.734 61.300 0.209 0.000 1.100 104 I CB 1.674 39.649 38.000 -0.041 0.000 1.238 104 I HN 0.188 nan 8.210 nan 0.000 0.445 105 N N 5.232 124.091 118.700 0.264 0.000 2.422 105 N HA 0.425 5.165 4.740 0.001 0.000 0.266 105 N C -0.283 175.391 175.510 0.274 0.000 1.007 105 N CA -0.182 53.024 53.050 0.260 0.000 0.941 105 N CB 2.003 40.591 38.487 0.168 0.000 1.115 105 N HN 0.617 nan 8.380 nan 0.000 0.492 106 T N -0.934 113.831 114.554 0.350 0.000 2.887 106 T HA 0.522 4.873 4.350 0.001 0.000 0.292 106 T C -0.602 174.270 174.700 0.287 0.000 1.087 106 T CA -0.869 61.433 62.100 0.337 0.000 1.009 106 T CB 2.206 71.384 68.868 0.516 0.000 1.203 106 T HN 0.287 nan 8.240 nan 0.000 0.518 107 Q N 0.754 120.662 119.800 0.180 0.000 2.372 107 Q HA 0.498 4.839 4.340 0.001 0.000 0.273 107 Q C -1.300 174.698 176.000 -0.003 0.000 1.078 107 Q CA -0.915 54.893 55.803 0.009 0.000 0.806 107 Q CB 2.686 31.400 28.738 -0.040 0.000 1.332 107 Q HN 0.861 nan 8.270 nan 0.000 0.435 108 W N 2.224 123.412 121.300 -0.186 0.000 2.962 108 W HA 0.754 5.414 4.660 -0.000 0.000 0.341 108 W C -2.013 174.302 176.519 -0.339 0.000 1.155 108 W CA -1.069 56.020 57.345 -0.426 0.000 1.165 108 W CB 0.848 29.750 29.460 -0.930 0.000 1.435 108 W HN 0.427 nan 8.180 nan 0.000 0.546 109 L N 3.519 124.773 121.223 0.052 0.000 2.406 109 L HA 0.401 4.741 4.340 0.001 0.000 0.272 109 L C -0.992 175.907 176.870 0.048 0.000 0.980 109 L CA -0.963 53.902 54.840 0.043 0.000 0.831 109 L CB 1.890 43.921 42.059 -0.046 0.000 1.253 109 L HN 0.288 nan 8.230 nan 0.000 0.406 110 L N 3.207 124.508 121.223 0.130 0.000 2.294 110 L HA 0.585 4.925 4.340 0.001 0.000 0.283 110 L C -0.395 176.484 176.870 0.015 0.000 1.015 110 L CA 0.335 55.189 54.840 0.024 0.000 0.831 110 L CB 1.611 43.656 42.059 -0.024 0.000 1.217 110 L HN 0.457 nan 8.230 nan 0.000 0.420 111 T N 3.291 117.848 114.554 0.004 0.000 2.794 111 T HA 0.556 4.906 4.350 0.001 0.000 0.280 111 T C -0.133 174.575 174.700 0.012 0.000 0.987 111 T CA -0.366 61.732 62.100 -0.003 0.000 0.993 111 T CB 1.182 70.046 68.868 -0.008 0.000 0.939 111 T HN 0.648 nan 8.240 nan 0.000 0.449 112 S N 1.395 117.091 115.700 -0.007 0.000 2.565 112 S HA 0.653 5.123 4.470 0.001 0.000 0.290 112 S C 0.705 175.307 174.600 0.003 0.000 1.150 112 S CA -0.859 57.346 58.200 0.009 0.000 1.058 112 S CB 1.364 64.553 63.200 -0.019 0.000 1.032 112 S HN 0.899 nan 8.310 nan 0.000 0.510 113 G N 1.872 110.690 108.800 0.030 0.000 2.378 113 G HA2 0.463 4.424 3.960 0.001 0.000 0.255 113 G HA3 0.463 4.424 3.960 0.001 0.000 0.255 113 G C 0.027 174.912 174.900 -0.025 0.000 1.270 113 G CA -0.224 44.878 45.100 0.005 0.000 0.876 113 G HN 0.700 nan 8.290 nan 0.000 0.521 114 T N -1.166 113.365 114.554 -0.038 0.000 2.865 114 T HA 0.731 5.082 4.350 0.001 0.000 0.294 114 T C 0.500 175.177 174.700 -0.039 0.000 1.119 114 T CA -0.240 61.829 62.100 -0.052 0.000 1.007 114 T CB 1.481 70.302 68.868 -0.079 0.000 1.225 114 T HN 0.776 nan 8.240 nan 0.000 0.515 115 T N -1.162 113.371 114.554 -0.035 0.000 2.788 115 T HA 0.304 4.654 4.350 0.001 0.000 0.287 115 T C 1.064 175.761 174.700 -0.004 0.000 1.007 115 T CA -0.226 61.864 62.100 -0.017 0.000 1.005 115 T CB 0.585 69.447 68.868 -0.009 0.000 1.012 115 T HN 0.800 nan 8.240 nan 0.000 0.530 116 E N 0.202 120.408 120.200 0.010 0.000 2.268 116 E HA 0.018 4.369 4.350 0.001 0.000 0.195 116 E C 2.081 178.714 176.600 0.056 0.000 0.995 116 E CA 1.098 57.514 56.400 0.027 0.000 0.836 116 E CB -0.697 29.018 29.700 0.025 0.000 0.763 116 E HN 0.765 nan 8.360 nan 0.000 0.491 117 A N 0.279 123.134 122.820 0.060 0.000 2.021 117 A HA -0.013 4.307 4.320 0.001 0.000 0.216 117 A C 1.548 179.232 177.584 0.166 0.000 1.163 117 A CA 0.878 52.980 52.037 0.109 0.000 0.676 117 A CB -0.040 19.011 19.000 0.085 0.000 0.818 117 A HN 0.159 nan 8.150 nan 0.000 0.453 118 N N 0.002 118.731 118.700 0.047 0.000 2.280 118 N HA 0.204 4.944 4.740 0.001 0.000 0.192 118 N C 1.473 176.846 175.510 -0.228 0.000 1.109 118 N CA 0.759 53.744 53.050 -0.109 0.000 0.855 118 N CB 0.052 38.452 38.487 -0.146 0.000 0.974 118 N HN 0.402 nan 8.380 nan 0.000 0.482 119 A N 1.584 124.379 122.820 -0.043 0.000 1.948 119 A HA -0.170 4.150 4.320 0.001 0.000 0.220 119 A C 1.920 179.489 177.584 -0.025 0.000 1.177 119 A CA 1.304 53.324 52.037 -0.029 0.000 0.636 119 A CB -1.078 17.946 19.000 0.040 0.000 0.815 119 A HN 0.671 nan 8.150 nan 0.000 0.449 120 W N 1.054 122.351 121.300 -0.006 0.000 2.387 120 W HA -0.134 4.524 4.660 -0.003 0.000 0.272 120 W C 0.873 177.387 176.519 -0.009 0.000 1.224 120 W CA 1.246 58.586 57.345 -0.008 0.000 1.210 120 W CB -0.489 28.966 29.460 -0.009 0.000 1.125 120 W HN 0.529 nan 8.180 nan 0.000 0.572 121 K N 1.260 121.158 120.400 -0.836 0.000 2.726 121 K HA 0.272 4.592 4.320 0.001 0.000 0.209 121 K C 1.123 177.466 176.600 -0.428 0.000 1.082 121 K CA 0.523 56.306 56.287 -0.840 0.000 1.081 121 K CB -0.043 31.532 32.500 -1.542 0.000 0.830 121 K HN -0.035 nan 8.250 nan 0.000 0.470 122 S N -0.542 115.006 115.700 -0.253 0.000 2.528 122 S HA 0.015 4.485 4.470 0.001 0.000 0.219 122 S C 0.384 174.927 174.600 -0.095 0.000 0.985 122 S CA -0.093 58.016 58.200 -0.152 0.000 0.914 122 S CB -0.097 63.045 63.200 -0.096 0.000 0.776 122 S HN 0.223 nan 8.310 nan 0.000 0.526 123 T N 2.478 116.982 114.554 -0.084 0.000 2.812 123 T HA 0.609 4.959 4.350 0.001 0.000 0.282 123 T C -0.662 174.017 174.700 -0.036 0.000 0.990 123 T CA -0.607 61.466 62.100 -0.044 0.000 0.960 123 T CB 1.581 70.431 68.868 -0.030 0.000 0.948 123 T HN 0.172 nan 8.240 nan 0.000 0.438 124 L N 2.672 123.898 121.223 0.004 0.000 2.344 124 L HA 0.851 5.192 4.340 0.001 0.000 0.272 124 L C -0.365 176.477 176.870 -0.046 0.000 1.035 124 L CA -1.125 53.728 54.840 0.023 0.000 0.807 124 L CB 1.787 43.935 42.059 0.150 0.000 1.237 124 L HN 0.345 nan 8.230 nan 0.000 0.442 125 V N 1.162 120.906 119.914 -0.284 0.000 2.760 125 V HA 0.959 5.079 4.120 0.001 0.000 0.309 125 V C -0.341 175.090 176.094 -1.105 0.000 1.077 125 V CA 0.130 62.070 62.300 -0.601 0.000 0.910 125 V CB 1.780 33.400 31.823 -0.337 0.000 1.008 125 V HN 0.863 nan 8.190 nan 0.000 0.424 126 G N 4.077 111.694 108.800 -1.971 0.000 2.682 126 G HA2 0.717 4.678 3.960 0.001 0.000 0.303 126 G HA3 0.717 4.678 3.960 0.001 0.000 0.303 126 G C -1.649 172.402 174.900 -1.415 0.000 1.341 126 G CA -0.265 43.747 45.100 -1.812 0.000 0.784 126 G HN 1.555 nan 8.290 nan 0.000 0.497 127 H N -1.390 117.333 119.070 -0.579 0.000 2.865 127 H HA 0.773 5.329 4.556 0.000 0.000 0.362 127 H C -1.945 173.535 175.328 0.253 0.000 1.114 127 H CA -0.971 55.001 56.048 -0.126 0.000 1.208 127 H CB 2.333 32.046 29.762 -0.083 0.000 1.727 127 H HN 0.271 nan 8.280 nan 0.000 0.534 128 D N 1.994 122.683 120.400 0.481 0.000 2.619 128 D HA 0.421 5.062 4.640 0.001 0.000 0.241 128 D C -0.593 175.868 176.300 0.269 0.000 1.087 128 D CA -0.491 53.717 54.000 0.346 0.000 0.851 128 D CB 2.365 43.404 40.800 0.399 0.000 1.474 128 D HN 0.652 nan 8.370 nan 0.000 0.478 129 T N 1.721 116.331 114.554 0.094 0.000 2.809 129 T HA 0.482 4.833 4.350 0.001 0.000 0.284 129 T C -0.511 174.235 174.700 0.076 0.000 0.992 129 T CA -0.462 61.749 62.100 0.186 0.000 0.957 129 T CB 0.303 69.285 68.868 0.190 0.000 0.942 129 T HN 0.050 nan 8.240 nan 0.000 0.439 130 F N 1.518 121.649 119.950 0.300 0.000 2.425 130 F HA 0.565 5.092 4.527 0.000 0.000 0.331 130 F C 1.028 177.135 175.800 0.511 0.000 1.085 130 F CA -0.731 57.498 58.000 0.382 0.000 1.028 130 F CB 1.712 40.913 39.000 0.336 0.000 1.177 130 F HN 0.315 nan 8.300 nan 0.000 0.487 131 T N 2.479 117.448 114.554 0.691 0.000 2.812 131 T HA 0.244 4.594 4.350 0.001 0.000 0.282 131 T C -0.538 174.375 174.700 0.354 0.000 0.990 131 T CA -0.934 61.467 62.100 0.501 0.000 0.960 131 T CB 1.287 70.335 68.868 0.301 0.000 0.948 131 T HN 0.417 nan 8.240 nan 0.000 0.438 132 K N 2.620 122.972 120.400 -0.080 0.000 2.322 132 K HA 0.424 4.744 4.320 0.001 0.000 0.283 132 K C -0.053 176.339 176.600 -0.348 0.000 1.042 132 K CA -0.467 55.352 56.287 -0.780 0.000 0.958 132 K CB 0.842 32.484 32.500 -1.430 0.000 0.984 132 K HN 0.414 nan 8.250 nan 0.000 0.473 133 V N 5.744 125.462 119.914 -0.327 0.000 2.649 133 V HA 0.192 4.312 4.120 0.001 0.000 0.292 133 V C -0.026 175.963 176.094 -0.176 0.000 1.055 133 V CA -0.018 62.212 62.300 -0.116 0.000 1.023 133 V CB 0.837 32.666 31.823 0.010 0.000 0.992 133 V HN 0.982 nan 8.190 nan 0.000 0.480 134 K N 0.000 120.341 120.400 -0.098 0.000 2.780 134 K HA 0.000 4.320 4.320 0.001 0.000 0.191 134 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 134 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543