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 1pm4_1_A DATA FIRST_RESID 15 DATA SEQUENCE IPNIATYTGT IQGKGEVcII GNKEGKTRGG ELYAVLHSTN VNADMTLILL DATA SEQUENCE RNVGGNGWGE IKRNDIDKPL KYEDYYTSGL SWIWKIKNNS SETSNYSLDA DATA SEQUENCE TVHDDKEDSD VLTKcPV 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 15 I HA 0.000 nan 4.170 nan 0.000 0.288 15 I C 0.000 176.104 176.117 -0.022 0.000 1.063 15 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 15 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 16 P HA 0.266 nan 4.420 nan 0.000 0.268 16 P C -0.444 176.837 177.300 -0.033 0.000 1.205 16 P CA 0.258 63.333 63.100 -0.041 0.000 0.771 16 P CB 0.771 32.435 31.700 -0.060 0.000 0.858 17 N N 2.917 121.601 118.700 -0.027 0.000 2.485 17 N HA 0.196 4.936 4.740 0.000 0.000 0.243 17 N C -1.011 174.520 175.510 0.034 0.000 0.987 17 N CA -0.386 52.662 53.050 -0.004 0.000 0.940 17 N CB -0.037 38.446 38.487 -0.007 0.000 1.122 17 N HN 0.184 nan 8.380 nan 0.000 0.509 18 I N 2.179 122.768 120.570 0.031 0.000 2.378 18 I HA 0.503 4.673 4.170 0.000 0.000 0.291 18 I C 0.519 176.662 176.117 0.044 0.000 0.992 18 I CA -1.186 60.154 61.300 0.068 0.000 1.154 18 I CB 0.611 38.638 38.000 0.045 0.000 1.315 18 I HN 0.417 nan 8.210 nan 0.000 0.448 19 A N 4.916 127.766 122.820 0.051 0.000 2.288 19 A HA 0.891 5.211 4.320 0.000 0.000 0.328 19 A C -0.204 177.339 177.584 -0.069 0.000 1.123 19 A CA -0.413 51.589 52.037 -0.058 0.000 0.861 19 A CB 0.986 19.882 19.000 -0.172 0.000 1.272 19 A HN 0.637 nan 8.150 nan 0.000 0.490 20 T N 1.082 115.545 114.554 -0.152 0.000 2.809 20 T HA 0.508 4.858 4.350 0.000 0.000 0.284 20 T C -1.412 173.183 174.700 -0.176 0.000 0.992 20 T CA 0.165 62.218 62.100 -0.077 0.000 0.957 20 T CB 0.213 69.071 68.868 -0.016 0.000 0.942 20 T HN 0.365 nan 8.240 nan 0.000 0.439 21 Y N 2.370 122.704 120.300 0.058 0.000 2.313 21 Y HA 0.514 5.064 4.550 -0.000 0.000 0.332 21 Y C 1.332 177.239 175.900 0.012 0.000 1.071 21 Y CA -0.681 57.464 58.100 0.075 0.000 1.169 21 Y CB 1.185 39.742 38.460 0.162 0.000 1.192 21 Y HN 0.605 nan 8.280 nan 0.000 0.487 22 T N -0.044 114.518 114.554 0.013 0.000 2.893 22 T HA 0.941 5.291 4.350 0.000 0.000 0.291 22 T C -0.060 174.350 174.700 -0.483 0.000 1.028 22 T CA -0.436 61.512 62.100 -0.254 0.000 0.995 22 T CB 1.979 70.756 68.868 -0.151 0.000 1.051 22 T HN 0.950 nan 8.240 nan 0.000 0.470 23 G N 0.623 108.834 108.800 -0.982 0.000 2.494 23 G HA2 0.592 4.552 3.960 0.000 0.000 0.308 23 G HA3 0.592 4.552 3.960 0.000 0.000 0.308 23 G C -1.426 173.171 174.900 -0.506 0.000 1.263 23 G CA -0.741 43.947 45.100 -0.686 0.000 0.840 23 G HN 0.871 nan 8.290 nan 0.000 0.479 24 T N 0.461 114.972 114.554 -0.070 0.000 2.881 24 T HA 0.610 4.960 4.350 0.000 0.000 0.290 24 T C -0.961 173.887 174.700 0.247 0.000 1.000 24 T CA -0.177 61.978 62.100 0.091 0.000 0.978 24 T CB 1.659 70.549 68.868 0.036 0.000 0.997 24 T HN 0.614 nan 8.240 nan 0.000 0.443 25 I N 3.039 123.759 120.570 0.250 0.000 2.418 25 I HA 0.367 4.537 4.170 0.000 0.000 0.287 25 I C 0.034 176.199 176.117 0.081 0.000 1.008 25 I CA -0.696 60.698 61.300 0.156 0.000 1.104 25 I CB 1.402 39.458 38.000 0.092 0.000 1.264 25 I HN 0.616 nan 8.210 nan 0.000 0.438 26 Q N 4.139 123.971 119.800 0.053 0.000 2.474 26 Q HA 0.232 4.572 4.340 0.000 0.000 0.256 26 Q C 0.566 176.578 176.000 0.020 0.000 1.048 26 Q CA 0.171 55.993 55.803 0.032 0.000 0.922 26 Q CB 0.449 29.201 28.738 0.023 0.000 1.288 26 Q HN 0.813 nan 8.270 nan 0.000 0.484 27 G N 1.626 110.436 108.800 0.016 0.000 2.224 27 G HA2 -0.111 3.849 3.960 0.000 0.000 0.239 27 G HA3 -0.111 3.849 3.960 0.000 0.000 0.239 27 G C 0.012 174.914 174.900 0.002 0.000 1.240 27 G CA -0.329 44.776 45.100 0.009 0.000 0.896 27 G HN 0.642 nan 8.290 nan 0.000 0.496 28 K N -0.083 120.316 120.400 -0.002 0.000 3.426 28 K HA -0.161 4.159 4.320 0.000 0.000 0.315 28 K C 1.149 177.740 176.600 -0.016 0.000 1.293 28 K CA 1.194 57.476 56.287 -0.009 0.000 0.955 28 K CB -1.873 30.623 32.500 -0.007 0.000 1.238 28 K HN 1.060 nan 8.250 nan 0.000 0.441 29 G N 1.349 110.139 108.800 -0.015 0.000 2.599 29 G HA2 0.365 4.325 3.960 0.000 0.000 0.264 29 G HA3 0.365 4.325 3.960 0.000 0.000 0.264 29 G C -0.184 174.689 174.900 -0.045 0.000 1.200 29 G CA -0.230 44.856 45.100 -0.024 0.000 0.896 29 G HN 0.295 nan 8.290 nan 0.000 0.536 30 E N -1.388 118.778 120.200 -0.057 0.000 2.272 30 E HA 0.587 4.937 4.350 0.000 0.000 0.269 30 E C -1.588 174.951 176.600 -0.100 0.000 0.877 30 E CA -0.930 55.420 56.400 -0.083 0.000 0.755 30 E CB 2.508 32.163 29.700 -0.076 0.000 1.192 30 E HN 0.222 nan 8.360 nan 0.000 0.422 31 V N 2.119 121.945 119.914 -0.146 0.000 2.638 31 V HA 0.335 4.455 4.120 0.000 0.000 0.306 31 V C -0.800 175.195 176.094 -0.165 0.000 1.052 31 V CA -0.701 61.504 62.300 -0.157 0.000 0.885 31 V CB 1.773 33.456 31.823 -0.234 0.000 0.999 31 V HN 0.948 nan 8.190 nan 0.000 0.424 32 c N 6.001 124.516 118.600 -0.141 0.000 2.417 32 c HA 0.691 5.262 4.570 0.000 0.000 0.324 32 c C -0.083 173.923 174.090 -0.140 0.000 1.240 32 c CA -0.643 55.597 56.329 -0.148 0.000 1.632 32 c CB 0.660 43.051 42.510 -0.198 0.000 2.241 32 c HN 0.720 nan 8.230 nan 0.000 0.499 33 I N 3.960 124.462 120.570 -0.113 0.000 2.418 33 I HA 0.434 4.604 4.170 0.000 0.000 0.287 33 I C -0.243 175.820 176.117 -0.090 0.000 1.008 33 I CA -0.309 60.907 61.300 -0.140 0.000 1.104 33 I CB 1.277 39.116 38.000 -0.267 0.000 1.264 33 I HN 0.596 nan 8.210 nan 0.000 0.438 34 I N 4.768 125.253 120.570 -0.141 0.000 2.499 34 I HA 0.684 4.854 4.170 0.000 0.000 0.296 34 I C 0.250 176.235 176.117 -0.221 0.000 0.992 34 I CA 0.069 61.250 61.300 -0.198 0.000 1.297 34 I CB 1.390 39.282 38.000 -0.180 0.000 1.410 34 I HN 0.646 nan 8.210 nan 0.000 0.507 35 G N 3.188 111.639 108.800 -0.582 0.000 2.519 35 G HA2 0.243 4.203 3.960 0.000 0.000 0.307 35 G HA3 0.243 4.203 3.960 0.000 0.000 0.307 35 G C -0.473 173.654 174.900 -1.288 0.000 1.266 35 G CA -0.635 43.927 45.100 -0.896 0.000 0.970 35 G HN 0.781 nan 8.290 nan 0.000 0.481 36 N N -0.498 117.690 118.700 -0.854 0.000 2.705 36 N HA -0.193 4.547 4.740 0.000 0.000 0.255 36 N C 1.604 176.888 175.510 -0.378 0.000 1.008 36 N CA 1.236 53.925 53.050 -0.602 0.000 0.742 36 N CB -0.519 37.463 38.487 -0.842 0.000 0.906 36 N HN 0.859 nan 8.380 nan 0.000 0.541 37 K N -0.140 120.114 120.400 -0.243 0.000 2.097 37 K HA -0.150 4.170 4.320 0.000 0.000 0.205 37 K C 1.349 177.892 176.600 -0.094 0.000 1.050 37 K CA 1.368 57.564 56.287 -0.152 0.000 0.938 37 K CB -0.192 32.250 32.500 -0.097 0.000 0.718 37 K HN 0.500 nan 8.250 nan 0.000 0.442 38 E N 1.862 122.014 120.200 -0.081 0.000 2.516 38 E HA -0.047 4.303 4.350 0.000 0.000 0.199 38 E C 0.638 177.199 176.600 -0.065 0.000 1.069 38 E CA 0.742 57.108 56.400 -0.057 0.000 0.876 38 E CB -0.655 29.023 29.700 -0.036 0.000 0.843 38 E HN 0.453 nan 8.360 nan 0.000 0.530 39 G N 2.948 111.691 108.800 -0.094 0.000 2.371 39 G HA2 -0.359 3.602 3.960 0.000 0.000 0.299 39 G HA3 -0.359 3.602 3.960 0.000 0.000 0.299 39 G C 0.074 174.938 174.900 -0.059 0.000 1.014 39 G CA 0.787 45.839 45.100 -0.080 0.000 1.097 39 G HN 0.631 nan 8.290 nan 0.000 0.512 40 K N -0.251 120.104 120.400 -0.075 0.000 2.258 40 K HA 0.417 4.737 4.320 0.000 0.000 0.264 40 K C 0.138 176.703 176.600 -0.058 0.000 1.007 40 K CA -0.208 56.046 56.287 -0.055 0.000 0.941 40 K CB 0.697 33.167 32.500 -0.051 0.000 0.966 40 K HN 0.006 nan 8.250 nan 0.000 0.480 41 T N 2.166 116.708 114.554 -0.019 0.000 2.870 41 T HA 0.161 4.511 4.350 0.000 0.000 0.300 41 T C -0.150 174.550 174.700 -0.000 0.000 0.989 41 T CA -0.109 61.998 62.100 0.011 0.000 1.139 41 T CB 0.339 69.228 68.868 0.036 0.000 0.920 41 T HN 0.661 nan 8.240 nan 0.000 0.537 42 R N 1.545 122.060 120.500 0.024 0.000 2.680 42 R HA 0.669 5.009 4.340 0.000 0.000 0.269 42 R C -1.089 175.264 176.300 0.088 0.000 1.026 42 R CA -0.620 55.519 56.100 0.066 0.000 0.889 42 R CB 1.329 31.612 30.300 -0.028 0.000 1.241 42 R HN 0.759 nan 8.270 nan 0.000 0.463 43 G N 0.374 109.241 108.800 0.112 0.000 2.617 43 G HA2 0.697 4.657 3.960 0.000 0.000 0.306 43 G HA3 0.697 4.657 3.960 0.000 0.000 0.306 43 G C -0.643 174.258 174.900 0.001 0.000 1.360 43 G CA -0.293 44.823 45.100 0.027 0.000 0.983 43 G HN 1.055 nan 8.290 nan 0.000 0.496 44 G N 0.200 108.809 108.800 -0.319 0.000 2.334 44 G HA2 0.298 4.259 3.960 0.000 0.000 0.249 44 G HA3 0.298 4.259 3.960 0.000 0.000 0.249 44 G C -1.140 173.591 174.900 -0.282 0.000 1.327 44 G CA -0.348 44.640 45.100 -0.187 0.000 0.979 44 G HN 0.812 nan 8.290 nan 0.000 0.471 45 E N -0.029 120.102 120.200 -0.115 0.000 2.216 45 E HA 0.588 4.938 4.350 0.000 0.000 0.279 45 E C -0.492 176.080 176.600 -0.047 0.000 0.997 45 E CA -0.605 55.738 56.400 -0.095 0.000 0.817 45 E CB 0.944 30.637 29.700 -0.013 0.000 1.096 45 E HN 0.420 nan 8.360 nan 0.000 0.393 46 L N 4.869 126.067 121.223 -0.043 0.000 2.307 46 L HA 0.397 4.737 4.340 0.000 0.000 0.282 46 L C -0.762 176.229 176.870 0.200 0.000 1.051 46 L CA -0.821 54.013 54.840 -0.011 0.000 0.804 46 L CB 0.920 42.855 42.059 -0.207 0.000 1.197 46 L HN 0.616 nan 8.230 nan 0.000 0.431 47 Y N 3.234 123.594 120.300 0.099 0.000 2.492 47 Y HA 0.759 5.309 4.550 -0.000 0.000 0.346 47 Y C -0.999 174.827 175.900 -0.122 0.000 0.997 47 Y CA -0.631 57.486 58.100 0.029 0.000 1.025 47 Y CB 1.877 40.333 38.460 -0.007 0.000 1.263 47 Y HN 0.613 nan 8.280 nan 0.000 0.454 48 A N 4.301 126.521 122.820 -1.001 0.000 2.604 48 A HA 0.754 5.074 4.320 0.000 0.000 0.295 48 A C -2.292 174.652 177.584 -1.066 0.000 1.067 48 A CA -0.552 50.795 52.037 -1.151 0.000 0.683 48 A CB 1.708 19.596 19.000 -1.853 0.000 1.281 48 A HN 1.168 nan 8.150 nan 0.000 0.407 49 V N 2.048 121.499 119.914 -0.772 0.000 2.733 49 V HA 0.664 4.784 4.120 0.000 0.000 0.306 49 V C -1.682 174.080 176.094 -0.552 0.000 1.084 49 V CA -0.620 61.323 62.300 -0.596 0.000 0.905 49 V CB 1.679 33.202 31.823 -0.501 0.000 1.010 49 V HN 1.186 nan 8.190 nan 0.000 0.424 50 L N 7.184 128.125 121.223 -0.469 0.000 2.312 50 L HA 0.726 5.066 4.340 0.000 0.000 0.281 50 L C -0.438 176.229 176.870 -0.339 0.000 1.070 50 L CA 0.551 55.204 54.840 -0.312 0.000 0.805 50 L CB 0.931 42.884 42.059 -0.177 0.000 1.174 50 L HN 0.760 nan 8.230 nan 0.000 0.434 51 H N 2.110 121.195 119.070 0.025 0.000 2.949 51 H HA 0.650 5.206 4.556 0.000 0.000 0.356 51 H C -1.197 174.165 175.328 0.056 0.000 1.212 51 H CA -0.810 55.255 56.048 0.028 0.000 1.136 51 H CB 2.149 31.923 29.762 0.021 0.000 1.869 51 H HN 0.523 nan 8.280 nan 0.000 0.556 52 S N -0.404 115.407 115.700 0.185 0.000 2.543 52 S HA 0.165 4.635 4.470 0.000 0.000 0.271 52 S C 0.780 175.417 174.600 0.061 0.000 1.148 52 S CA -0.045 58.223 58.200 0.113 0.000 0.914 52 S CB 0.982 64.242 63.200 0.100 0.000 1.096 52 S HN 0.767 nan 8.310 nan 0.000 0.471 53 T N 0.925 115.501 114.554 0.036 0.000 3.051 53 T HA -0.007 4.344 4.350 0.000 0.000 0.269 53 T C 0.663 175.372 174.700 0.015 0.000 1.127 53 T CA 0.635 62.742 62.100 0.012 0.000 1.107 53 T CB -0.570 68.297 68.868 -0.001 0.000 0.898 53 T HN 0.463 nan 8.240 nan 0.000 0.517 54 N N 1.520 120.236 118.700 0.027 0.000 2.399 54 N HA 0.113 4.853 4.740 0.000 0.000 0.259 54 N C 0.912 176.437 175.510 0.025 0.000 1.160 54 N CA -0.259 52.806 53.050 0.025 0.000 0.946 54 N CB 1.007 39.512 38.487 0.031 0.000 1.156 54 N HN 0.016 nan 8.380 nan 0.000 0.489 55 V N 2.976 122.899 119.914 0.016 0.000 2.759 55 V HA -0.122 3.998 4.120 0.000 0.000 0.256 55 V C 1.089 177.194 176.094 0.018 0.000 1.080 55 V CA 1.177 63.486 62.300 0.015 0.000 1.101 55 V CB -0.520 31.307 31.823 0.008 0.000 0.698 55 V HN 0.658 nan 8.190 nan 0.000 0.477 56 N N 0.438 119.149 118.700 0.018 0.000 2.314 56 N HA 0.233 4.973 4.740 0.000 0.000 0.200 56 N C 0.593 176.115 175.510 0.020 0.000 1.135 56 N CA 0.401 53.461 53.050 0.017 0.000 0.835 56 N CB 0.134 38.629 38.487 0.013 0.000 0.989 56 N HN 0.452 nan 8.380 nan 0.000 0.478 57 A N 0.720 123.556 122.820 0.027 0.000 2.498 57 A HA 0.107 4.427 4.320 0.000 0.000 0.239 57 A C 0.041 177.639 177.584 0.024 0.000 1.068 57 A CA 0.227 52.282 52.037 0.031 0.000 0.766 57 A CB 0.178 19.204 19.000 0.045 0.000 1.003 57 A HN 0.084 nan 8.150 nan 0.000 0.497 58 D N 2.361 122.772 120.400 0.018 0.000 2.420 58 D HA 0.563 5.203 4.640 0.000 0.000 0.255 58 D C -0.738 175.564 176.300 0.004 0.000 1.185 58 D CA 0.016 54.022 54.000 0.010 0.000 0.904 58 D CB 0.195 40.999 40.800 0.007 0.000 1.102 58 D HN 0.473 nan 8.370 nan 0.000 0.534 59 M N 1.044 120.643 119.600 -0.001 0.000 2.550 59 M HA 0.410 4.890 4.480 0.000 0.000 0.292 59 M C -0.589 175.697 176.300 -0.023 0.000 1.221 59 M CA -0.757 54.534 55.300 -0.015 0.000 0.873 59 M CB 2.797 35.386 32.600 -0.017 0.000 1.727 59 M HN -0.026 nan 8.290 nan 0.000 0.459 60 T N 2.182 116.717 114.554 -0.032 0.000 2.841 60 T HA 0.656 5.006 4.350 0.000 0.000 0.283 60 T C -1.425 173.253 174.700 -0.037 0.000 1.000 60 T CA -0.578 61.504 62.100 -0.030 0.000 0.977 60 T CB 1.741 70.596 68.868 -0.021 0.000 0.979 60 T HN 0.459 nan 8.240 nan 0.000 0.446 61 L N 4.405 125.609 121.223 -0.031 0.000 2.296 61 L HA 0.695 5.035 4.340 0.000 0.000 0.286 61 L C -1.326 175.566 176.870 0.036 0.000 1.023 61 L CA -0.474 54.361 54.840 -0.009 0.000 0.812 61 L CB 0.561 42.593 42.059 -0.045 0.000 1.223 61 L HN 0.620 nan 8.230 nan 0.000 0.421 62 I N 5.677 126.285 120.570 0.063 0.000 2.436 62 I HA 0.309 4.479 4.170 0.000 0.000 0.289 62 I C -0.996 175.174 176.117 0.088 0.000 1.010 62 I CA -0.883 60.448 61.300 0.052 0.000 1.098 62 I CB 1.918 39.921 38.000 0.005 0.000 1.266 62 I HN 0.438 nan 8.210 nan 0.000 0.434 63 L N 8.151 129.405 121.223 0.052 0.000 2.260 63 L HA 0.513 4.853 4.340 0.000 0.000 0.289 63 L C -0.923 175.869 176.870 -0.130 0.000 1.057 63 L CA 0.181 54.955 54.840 -0.109 0.000 0.811 63 L CB 0.437 42.391 42.059 -0.176 0.000 1.184 63 L HN 0.431 nan 8.230 nan 0.000 0.429 64 L N 5.476 126.632 121.223 -0.110 0.000 2.331 64 L HA 0.648 4.989 4.340 0.000 0.000 0.275 64 L C 0.101 177.071 176.870 0.165 0.000 1.022 64 L CA -0.689 54.174 54.840 0.039 0.000 0.812 64 L CB 1.657 43.764 42.059 0.081 0.000 1.257 64 L HN 0.571 nan 8.230 nan 0.000 0.435 65 R N 0.955 121.559 120.500 0.173 0.000 2.740 65 R HA 0.328 4.668 4.340 0.000 0.000 0.282 65 R C -0.776 175.451 176.300 -0.122 0.000 0.969 65 R CA -0.753 55.407 56.100 0.101 0.000 0.918 65 R CB 1.841 32.122 30.300 -0.032 0.000 1.175 65 R HN 0.626 nan 8.270 nan 0.000 0.464 66 N N 1.064 119.397 118.700 -0.611 0.000 2.430 66 N HA 0.050 4.791 4.740 0.000 0.000 0.265 66 N C 0.768 175.999 175.510 -0.465 0.000 1.100 66 N CA -0.326 52.124 53.050 -1.000 0.000 0.961 66 N CB 1.143 38.824 38.487 -1.343 0.000 1.075 66 N HN 0.240 nan 8.380 nan 0.000 0.478 67 V N 2.761 122.456 119.914 -0.365 0.000 2.331 67 V HA 0.131 4.251 4.120 0.000 0.000 0.242 67 V C 1.407 177.377 176.094 -0.206 0.000 1.034 67 V CA 1.725 63.894 62.300 -0.219 0.000 1.027 67 V CB 0.130 31.861 31.823 -0.154 0.000 0.667 67 V HN 0.933 nan 8.190 nan 0.000 0.457 68 G N -2.366 106.313 108.800 -0.202 0.000 5.432 68 G HA2 0.456 4.416 3.960 0.000 0.000 0.221 68 G HA3 0.456 4.416 3.960 0.000 0.000 0.221 68 G C 0.751 175.554 174.900 -0.161 0.000 0.809 68 G CA 0.494 45.489 45.100 -0.174 0.000 0.700 68 G HN 0.933 nan 8.290 nan 0.000 0.367 69 G N 0.665 109.344 108.800 -0.203 0.000 2.179 69 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 69 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 69 G C 1.053 175.862 174.900 -0.150 0.000 0.977 69 G CA 0.584 45.579 45.100 -0.176 0.000 0.641 69 G HN 0.424 nan 8.290 nan 0.000 0.533 70 N N 1.149 119.758 118.700 -0.153 0.000 2.457 70 N HA 0.381 5.121 4.740 0.000 0.000 0.180 70 N C 1.468 176.917 175.510 -0.102 0.000 1.050 70 N CA 2.014 55.000 53.050 -0.108 0.000 0.906 70 N CB 0.169 38.601 38.487 -0.092 0.000 0.968 70 N HN 1.699 nan 8.380 nan 0.000 0.445 71 G N -0.721 107.972 108.800 -0.179 0.000 2.293 71 G HA2 -0.009 3.952 3.960 0.000 0.000 0.282 71 G HA3 -0.009 3.952 3.960 0.000 0.000 0.282 71 G C -1.972 172.766 174.900 -0.270 0.000 1.299 71 G CA -1.006 44.006 45.100 -0.146 0.000 1.018 71 G HN 0.112 nan 8.290 nan 0.000 0.478 72 W N 0.238 121.511 121.300 -0.044 0.000 2.551 72 W HA 0.657 5.317 4.660 0.000 0.000 0.330 72 W C 0.485 176.974 176.519 -0.050 0.000 1.063 72 W CA 0.293 57.607 57.345 -0.051 0.000 1.222 72 W CB 2.506 31.933 29.460 -0.054 0.000 1.349 72 W HN 1.030 nan 8.180 nan 0.000 0.536 73 G N 1.501 110.408 108.800 0.177 0.000 2.662 73 G HA2 0.370 4.330 3.960 0.000 0.000 0.302 73 G HA3 0.370 4.330 3.960 0.000 0.000 0.302 73 G C -1.594 173.340 174.900 0.056 0.000 1.389 73 G CA -0.885 44.265 45.100 0.082 0.000 0.998 73 G HN 0.439 nan 8.290 nan 0.000 0.502 74 E N 1.941 122.158 120.200 0.028 0.000 2.415 74 E HA 0.118 4.468 4.350 0.000 0.000 0.263 74 E C 0.420 176.996 176.600 -0.040 0.000 0.995 74 E CA -0.313 56.083 56.400 -0.007 0.000 0.915 74 E CB 0.552 30.249 29.700 -0.005 0.000 0.951 74 E HN 0.399 nan 8.360 nan 0.000 0.449 75 I N 3.782 124.294 120.570 -0.097 0.000 2.385 75 I HA -0.006 4.164 4.170 0.000 0.000 0.244 75 I C 0.636 176.708 176.117 -0.074 0.000 1.089 75 I CA 0.719 61.932 61.300 -0.145 0.000 1.410 75 I CB -0.126 37.633 38.000 -0.402 0.000 1.117 75 I HN 0.568 nan 8.210 nan 0.000 0.429 76 K N 0.995 121.359 120.400 -0.060 0.000 2.617 76 K HA 0.586 4.906 4.320 0.000 0.000 0.293 76 K C -1.122 175.482 176.600 0.006 0.000 1.034 76 K CA -1.059 55.223 56.287 -0.009 0.000 0.884 76 K CB 1.777 34.288 32.500 0.019 0.000 1.541 76 K HN 0.056 nan 8.250 nan 0.000 0.409 77 R N 0.483 120.992 120.500 0.016 0.000 2.739 77 R HA 0.587 4.927 4.340 0.000 0.000 0.271 77 R C -1.517 174.789 176.300 0.010 0.000 1.010 77 R CA -0.960 55.150 56.100 0.017 0.000 0.897 77 R CB 1.727 32.032 30.300 0.008 0.000 1.236 77 R HN 0.764 nan 8.270 nan 0.000 0.466 78 N N -0.412 118.288 118.700 -0.000 0.000 2.610 78 N HA 0.268 5.008 4.740 0.000 0.000 0.264 78 N C -1.822 173.674 175.510 -0.023 0.000 1.348 78 N CA -0.835 52.207 53.050 -0.014 0.000 0.819 78 N CB 1.846 40.315 38.487 -0.031 0.000 1.521 78 N HN 0.536 nan 8.380 nan 0.000 0.497 79 D N 0.448 120.835 120.400 -0.021 0.000 2.377 79 D HA 0.149 4.789 4.640 0.000 0.000 0.245 79 D C 0.327 176.605 176.300 -0.036 0.000 1.196 79 D CA -0.191 53.796 54.000 -0.020 0.000 0.962 79 D CB 0.881 41.676 40.800 -0.008 0.000 1.127 79 D HN 0.368 nan 8.370 nan 0.000 0.471 80 I N 0.917 121.471 120.570 -0.027 0.000 2.845 80 I HA -0.246 3.924 4.170 0.000 0.000 0.296 80 I C 0.257 176.369 176.117 -0.009 0.000 1.216 80 I CA 0.830 62.114 61.300 -0.026 0.000 1.438 80 I CB 0.164 38.169 38.000 0.008 0.000 1.342 80 I HN 0.375 nan 8.210 nan 0.000 0.577 81 D N 3.428 123.810 120.400 -0.029 0.000 2.911 81 D HA -0.156 4.484 4.640 0.000 0.000 0.199 81 D C -0.461 175.841 176.300 0.003 0.000 1.041 81 D CA 1.052 55.081 54.000 0.049 0.000 1.013 81 D CB -0.659 40.222 40.800 0.135 0.000 1.093 81 D HN 0.476 nan 8.370 nan 0.000 0.431 82 K N 1.197 121.568 120.400 -0.049 0.000 2.263 82 K HA 0.410 4.730 4.320 0.000 0.000 0.272 82 K C -2.433 174.106 176.600 -0.102 0.000 1.033 82 K CA -1.522 54.740 56.287 -0.042 0.000 0.884 82 K CB 1.615 34.100 32.500 -0.025 0.000 1.107 82 K HN 0.043 nan 8.250 nan 0.000 0.460 83 P HA 0.155 nan 4.420 nan 0.000 0.271 83 P C -0.452 176.758 177.300 -0.150 0.000 1.218 83 P CA -0.431 62.543 63.100 -0.210 0.000 0.780 83 P CB 0.711 32.352 31.700 -0.097 0.000 0.901 84 L N 3.230 124.316 121.223 -0.229 0.000 2.305 84 L HA 0.417 4.757 4.340 0.000 0.000 0.284 84 L C -0.196 176.660 176.870 -0.023 0.000 1.013 84 L CA -0.350 54.448 54.840 -0.070 0.000 0.819 84 L CB 0.740 42.794 42.059 -0.008 0.000 1.227 84 L HN 0.257 nan 8.230 nan 0.000 0.417 85 K N 4.805 125.254 120.400 0.081 0.000 2.371 85 K HA 0.472 4.792 4.320 0.000 0.000 0.251 85 K C -1.875 174.832 176.600 0.178 0.000 0.934 85 K CA -0.834 55.539 56.287 0.143 0.000 0.798 85 K CB 2.825 35.408 32.500 0.138 0.000 1.204 85 K HN 0.436 nan 8.250 nan 0.000 0.427 86 Y N 1.022 121.323 120.300 0.001 0.000 2.390 86 Y HA 0.175 4.726 4.550 0.001 0.000 0.324 86 Y C -1.541 174.284 175.900 -0.125 0.000 1.151 86 Y CA -0.576 57.491 58.100 -0.055 0.000 1.053 86 Y CB 1.700 40.116 38.460 -0.073 0.000 1.277 86 Y HN 0.559 nan 8.280 nan 0.000 0.432 87 E N 5.134 124.848 120.200 -0.811 0.000 2.175 87 E HA 0.248 4.598 4.350 0.000 0.000 0.278 87 E C -1.525 174.377 176.600 -1.162 0.000 0.969 87 E CA -0.779 55.158 56.400 -0.771 0.000 0.796 87 E CB 1.895 31.367 29.700 -0.380 0.000 1.104 87 E HN 0.523 nan 8.360 nan 0.000 0.395 88 D N 2.284 122.033 120.400 -1.084 0.000 2.787 88 D HA 0.172 4.812 4.640 0.000 0.000 0.246 88 D C -1.056 174.570 176.300 -1.123 0.000 1.150 88 D CA -0.534 52.894 54.000 -0.953 0.000 0.864 88 D CB 0.980 41.542 40.800 -0.397 0.000 1.481 88 D HN 0.457 nan 8.370 nan 0.000 0.509 89 Y N 2.090 122.108 120.300 -0.470 0.000 2.715 89 Y HA 0.212 4.763 4.550 0.001 0.000 0.255 89 Y C -0.326 175.510 175.900 -0.107 0.000 1.139 89 Y CA -0.661 57.309 58.100 -0.216 0.000 1.151 89 Y CB -0.031 38.330 38.460 -0.164 0.000 1.201 89 Y HN 0.290 nan 8.280 nan 0.000 0.556 90 Y N 0.778 121.119 120.300 0.069 0.000 2.497 90 Y HA 0.035 4.585 4.550 0.000 0.000 0.334 90 Y C 1.984 177.918 175.900 0.057 0.000 1.199 90 Y CA 0.055 58.192 58.100 0.061 0.000 1.425 90 Y CB 0.634 39.118 38.460 0.041 0.000 1.291 90 Y HN 0.238 nan 8.280 nan 0.000 0.562 91 T N -2.519 112.171 114.554 0.227 0.000 2.896 91 T HA -0.037 4.313 4.350 0.000 0.000 0.263 91 T C 0.975 175.732 174.700 0.095 0.000 1.050 91 T CA 0.540 62.718 62.100 0.130 0.000 1.140 91 T CB -0.199 68.726 68.868 0.095 0.000 0.877 91 T HN 0.414 nan 8.240 nan 0.000 0.457 92 S N 1.075 116.822 115.700 0.079 0.000 2.548 92 S HA 0.549 5.019 4.470 0.000 0.000 0.277 92 S C 0.704 175.338 174.600 0.056 0.000 1.315 92 S CA -0.730 57.492 58.200 0.036 0.000 1.050 92 S CB 0.225 63.419 63.200 -0.011 0.000 0.918 92 S HN 0.664 nan 8.310 nan 0.000 0.497 93 G N 3.266 112.084 108.800 0.031 0.000 2.527 93 G HA2 0.534 4.494 3.960 0.000 0.000 0.248 93 G HA3 0.534 4.494 3.960 0.000 0.000 0.248 93 G C -0.990 173.923 174.900 0.021 0.000 1.231 93 G CA -0.357 44.763 45.100 0.033 0.000 0.838 93 G HN 0.707 nan 8.290 nan 0.000 0.570 94 L N 0.193 121.452 121.223 0.060 0.000 2.465 94 L HA 0.425 4.765 4.340 0.000 0.000 0.257 94 L C 0.288 177.198 176.870 0.067 0.000 0.988 94 L CA -1.000 53.856 54.840 0.028 0.000 0.827 94 L CB 2.559 44.640 42.059 0.038 0.000 1.397 94 L HN 0.744 nan 8.230 nan 0.000 0.410 95 S N -0.288 115.396 115.700 -0.026 0.000 2.687 95 S HA 0.730 5.200 4.470 0.000 0.000 0.283 95 S C -1.131 173.571 174.600 0.170 0.000 1.170 95 S CA -0.578 57.575 58.200 -0.078 0.000 1.008 95 S CB 1.454 64.606 63.200 -0.080 0.000 1.026 95 S HN 0.561 nan 8.310 nan 0.000 0.541 96 W N -0.604 120.749 121.300 0.088 0.000 3.031 96 W HA 0.845 5.506 4.660 0.001 0.000 0.337 96 W C -1.868 174.576 176.519 -0.125 0.000 1.187 96 W CA -1.315 56.027 57.345 -0.005 0.000 1.166 96 W CB 0.603 29.890 29.460 -0.289 0.000 1.437 96 W HN 0.576 nan 8.180 nan 0.000 0.551 97 I N 1.566 122.119 120.570 -0.027 0.000 2.498 97 I HA 0.317 4.487 4.170 0.000 0.000 0.290 97 I C -1.212 174.727 176.117 -0.297 0.000 1.032 97 I CA -0.923 60.211 61.300 -0.278 0.000 1.073 97 I CB 1.469 39.163 38.000 -0.510 0.000 1.251 97 I HN 0.499 nan 8.210 nan 0.000 0.426 98 W N 6.284 127.599 121.300 0.025 0.000 2.332 98 W HA 0.414 5.074 4.660 -0.001 0.000 0.306 98 W C 0.196 176.639 176.519 -0.127 0.000 1.149 98 W CA -0.662 56.661 57.345 -0.036 0.000 1.271 98 W CB 0.778 30.218 29.460 -0.034 0.000 1.243 98 W HN 0.241 nan 8.180 nan 0.000 0.459 99 K N 4.587 125.032 120.400 0.075 0.000 2.240 99 K HA 0.502 4.822 4.320 0.000 0.000 0.271 99 K C -0.815 175.762 176.600 -0.037 0.000 1.018 99 K CA -0.508 55.760 56.287 -0.032 0.000 0.874 99 K CB 0.626 33.084 32.500 -0.070 0.000 1.098 99 K HN 0.512 nan 8.250 nan 0.000 0.458 100 I N 4.219 124.725 120.570 -0.107 0.000 2.321 100 I HA 0.215 4.385 4.170 0.000 0.000 0.291 100 I C -0.408 175.630 176.117 -0.132 0.000 0.998 100 I CA -0.826 60.383 61.300 -0.152 0.000 1.227 100 I CB 1.391 39.203 38.000 -0.313 0.000 1.368 100 I HN 0.417 nan 8.210 nan 0.000 0.466 101 K N 5.759 126.105 120.400 -0.091 0.000 2.274 101 K HA 0.298 4.618 4.320 0.000 0.000 0.262 101 K C -0.581 175.986 176.600 -0.056 0.000 0.961 101 K CA -0.518 55.728 56.287 -0.069 0.000 0.833 101 K CB 0.832 33.303 32.500 -0.048 0.000 1.102 101 K HN 0.370 nan 8.250 nan 0.000 0.436 102 N N 3.928 122.599 118.700 -0.048 0.000 2.415 102 N HA 0.110 4.850 4.740 0.000 0.000 0.246 102 N C -0.279 175.221 175.510 -0.016 0.000 1.078 102 N CA 0.054 53.089 53.050 -0.025 0.000 0.942 102 N CB 0.425 38.904 38.487 -0.013 0.000 1.140 102 N HN 0.527 nan 8.380 nan 0.000 0.501 103 N N 0.645 119.338 118.700 -0.012 0.000 2.457 103 N HA -0.089 4.652 4.740 0.000 0.000 0.180 103 N C 0.292 175.800 175.510 -0.003 0.000 1.050 103 N CA 0.286 53.331 53.050 -0.008 0.000 0.906 103 N CB 0.079 38.561 38.487 -0.007 0.000 0.968 103 N HN 0.425 nan 8.380 nan 0.000 0.445 104 S N -0.489 115.211 115.700 0.001 0.000 2.632 104 S HA 0.249 4.719 4.470 0.000 0.000 0.271 104 S C 1.106 175.709 174.600 0.005 0.000 1.260 104 S CA -0.583 57.620 58.200 0.004 0.000 1.010 104 S CB 0.992 64.197 63.200 0.009 0.000 0.965 104 S HN 0.089 nan 8.310 nan 0.000 0.534 105 S N 1.539 117.242 115.700 0.005 0.000 2.561 105 S HA 0.047 4.517 4.470 0.000 0.000 0.225 105 S C 0.541 175.146 174.600 0.009 0.000 0.977 105 S CA 0.127 58.331 58.200 0.005 0.000 0.926 105 S CB -0.216 62.987 63.200 0.004 0.000 0.769 105 S HN 0.791 nan 8.310 nan 0.000 0.533 106 E N 2.435 122.642 120.200 0.011 0.000 2.223 106 E HA 0.105 4.455 4.350 0.000 0.000 0.282 106 E C -0.779 175.834 176.600 0.021 0.000 1.046 106 E CA -0.160 56.249 56.400 0.015 0.000 0.857 106 E CB 0.471 30.180 29.700 0.015 0.000 1.055 106 E HN 0.013 nan 8.360 nan 0.000 0.409 107 T N 3.374 117.941 114.554 0.022 0.000 2.853 107 T HA 0.132 4.483 4.350 0.000 0.000 0.298 107 T C -0.583 174.139 174.700 0.037 0.000 0.978 107 T CA 0.137 62.255 62.100 0.031 0.000 1.152 107 T CB 0.650 69.534 68.868 0.027 0.000 0.914 107 T HN 0.306 nan 8.240 nan 0.000 0.539 108 S N 3.294 119.027 115.700 0.055 0.000 2.549 108 S HA 0.371 4.841 4.470 0.000 0.000 0.280 108 S C -0.100 174.553 174.600 0.088 0.000 1.109 108 S CA -1.072 57.166 58.200 0.063 0.000 0.905 108 S CB 1.416 64.657 63.200 0.067 0.000 1.081 108 S HN 0.817 nan 8.310 nan 0.000 0.477 109 N N 1.369 120.104 118.700 0.057 0.000 2.441 109 N HA 0.066 4.806 4.740 0.000 0.000 0.251 109 N C -1.077 174.505 175.510 0.121 0.000 1.242 109 N CA 0.478 53.548 53.050 0.033 0.000 0.898 109 N CB 0.308 38.794 38.487 -0.001 0.000 1.100 109 N HN 0.704 nan 8.380 nan 0.000 0.443 110 Y N -0.681 119.636 120.300 0.028 0.000 2.576 110 Y HA 0.592 5.143 4.550 0.000 0.000 0.346 110 Y C -1.092 174.837 175.900 0.049 0.000 1.018 110 Y CA -1.168 56.953 58.100 0.034 0.000 1.050 110 Y CB 1.031 39.502 38.460 0.019 0.000 1.280 110 Y HN 0.462 nan 8.280 nan 0.000 0.474 111 S N 2.860 118.681 115.700 0.203 0.000 2.547 111 S HA 0.691 5.161 4.470 0.000 0.000 0.281 111 S C -2.021 172.711 174.600 0.221 0.000 1.118 111 S CA -0.688 57.605 58.200 0.156 0.000 0.947 111 S CB 1.827 65.082 63.200 0.091 0.000 1.053 111 S HN 0.996 nan 8.310 nan 0.000 0.482 112 L N 2.436 123.799 121.223 0.232 0.000 2.343 112 L HA 0.609 4.949 4.340 0.000 0.000 0.278 112 L C -1.590 175.330 176.870 0.084 0.000 0.996 112 L CA -0.185 54.705 54.840 0.083 0.000 0.831 112 L CB 1.344 43.453 42.059 0.082 0.000 1.232 112 L HN 0.710 nan 8.230 nan 0.000 0.413 113 D N 5.154 125.546 120.400 -0.013 0.000 2.295 113 D HA 0.664 5.304 4.640 0.000 0.000 0.248 113 D C -0.452 175.817 176.300 -0.052 0.000 1.154 113 D CA 0.264 54.287 54.000 0.039 0.000 0.857 113 D CB 1.748 42.619 40.800 0.118 0.000 1.117 113 D HN 0.694 nan 8.370 nan 0.000 0.468 114 A N 1.868 124.720 122.820 0.054 0.000 2.549 114 A HA 0.528 4.849 4.320 0.000 0.000 0.297 114 A C -0.089 177.651 177.584 0.261 0.000 1.061 114 A CA -0.813 51.242 52.037 0.030 0.000 0.690 114 A CB 1.150 20.095 19.000 -0.092 0.000 1.287 114 A HN 0.308 nan 8.150 nan 0.000 0.402 115 T N 1.773 116.520 114.554 0.322 0.000 2.866 115 T HA 0.380 4.730 4.350 0.000 0.000 0.293 115 T C 0.487 175.480 174.700 0.490 0.000 1.005 115 T CA 0.905 63.200 62.100 0.325 0.000 1.162 115 T CB -0.503 68.526 68.868 0.269 0.000 0.968 115 T HN 1.540 nan 8.240 nan 0.000 0.530 116 V N 1.231 121.356 119.914 0.352 0.000 2.960 116 V HA 0.541 4.661 4.120 0.000 0.000 0.315 116 V C 0.320 176.564 176.094 0.249 0.000 1.087 116 V CA -0.758 61.788 62.300 0.410 0.000 0.982 116 V CB 1.991 34.000 31.823 0.311 0.000 1.039 116 V HN 0.812 nan 8.190 nan 0.000 0.437 117 H N -0.059 119.193 119.070 0.302 0.000 2.476 117 H HA 0.260 4.816 4.556 -0.000 0.000 0.292 117 H C 1.018 176.428 175.328 0.137 0.000 1.019 117 H CA 1.454 57.634 56.048 0.220 0.000 1.330 117 H CB 0.541 30.436 29.762 0.221 0.000 1.451 117 H HN 0.844 nan 8.280 nan 0.000 0.535 118 D N -0.182 120.345 120.400 0.212 0.000 2.428 118 D HA 0.093 4.733 4.640 0.000 0.000 0.272 118 D C -0.290 176.070 176.300 0.099 0.000 1.195 118 D CA 0.126 54.205 54.000 0.132 0.000 1.105 118 D CB 0.067 40.930 40.800 0.104 0.000 1.109 118 D HN 0.122 nan 8.370 nan 0.000 0.433 119 D N -0.610 119.836 120.400 0.077 0.000 2.299 119 D HA 0.202 4.842 4.640 0.000 0.000 0.243 119 D C -0.411 175.928 176.300 0.065 0.000 0.982 119 D CA -0.622 53.410 54.000 0.055 0.000 0.924 119 D CB 1.534 42.352 40.800 0.031 0.000 1.238 119 D HN 0.040 nan 8.370 nan 0.000 0.484 120 K N 1.072 121.486 120.400 0.024 0.000 2.489 120 K HA 0.050 4.370 4.320 0.000 0.000 0.278 120 K C -0.648 175.985 176.600 0.054 0.000 1.000 120 K CA 0.375 56.673 56.287 0.018 0.000 1.012 120 K CB 0.490 32.841 32.500 -0.248 0.000 0.903 120 K HN 0.393 nan 8.250 nan 0.000 0.485 121 E N 3.002 123.278 120.200 0.127 0.000 2.288 121 E HA 0.063 4.413 4.350 0.000 0.000 0.268 121 E C -0.429 176.255 176.600 0.139 0.000 0.885 121 E CA -0.933 55.528 56.400 0.103 0.000 0.767 121 E CB 1.721 31.471 29.700 0.085 0.000 1.220 121 E HN 0.629 nan 8.360 nan 0.000 0.427 122 D N 0.640 121.098 120.400 0.097 0.000 2.158 122 D HA -0.181 4.459 4.640 0.000 0.000 0.197 122 D C 1.821 178.176 176.300 0.092 0.000 0.995 122 D CA 1.812 55.871 54.000 0.098 0.000 0.846 122 D CB -0.152 40.685 40.800 0.061 0.000 0.941 122 D HN 0.399 nan 8.370 nan 0.000 0.456 123 S N -0.046 115.696 115.700 0.070 0.000 2.547 123 S HA -0.098 4.372 4.470 0.000 0.000 0.235 123 S C 1.194 175.818 174.600 0.040 0.000 0.980 123 S CA 0.500 58.726 58.200 0.044 0.000 0.941 123 S CB 0.004 63.222 63.200 0.030 0.000 0.763 123 S HN 0.050 nan 8.310 nan 0.000 0.532 124 D N 1.680 122.129 120.400 0.082 0.000 2.219 124 D HA 0.024 4.664 4.640 0.000 0.000 0.205 124 D C 0.333 176.617 176.300 -0.026 0.000 0.970 124 D CA 0.495 54.524 54.000 0.049 0.000 0.851 124 D CB -0.318 40.581 40.800 0.166 0.000 0.943 124 D HN 0.316 nan 8.370 nan 0.000 0.488 125 V N 2.887 122.810 119.914 0.015 0.000 2.397 125 V HA 0.039 4.159 4.120 0.000 0.000 0.262 125 V C 0.740 176.821 176.094 -0.022 0.000 1.047 125 V CA -0.251 62.043 62.300 -0.010 0.000 1.003 125 V CB 0.118 31.977 31.823 0.059 0.000 1.037 125 V HN 0.016 nan 8.190 nan 0.000 0.480 126 L N 4.598 125.783 121.223 -0.063 0.000 2.439 126 L HA 0.158 4.498 4.340 0.000 0.000 0.269 126 L C 1.927 178.765 176.870 -0.053 0.000 1.179 126 L CA 0.089 54.887 54.840 -0.071 0.000 0.828 126 L CB 0.993 42.979 42.059 -0.122 0.000 1.106 126 L HN 0.819 nan 8.230 nan 0.000 0.467 127 T N -1.170 113.357 114.554 -0.044 0.000 2.995 127 T HA -0.030 4.321 4.350 0.000 0.000 0.269 127 T C 0.377 175.048 174.700 -0.048 0.000 1.091 127 T CA 0.461 62.540 62.100 -0.034 0.000 1.128 127 T CB -0.111 68.743 68.868 -0.023 0.000 0.891 127 T HN 0.678 nan 8.240 nan 0.000 0.492 128 K N -0.739 119.618 120.400 -0.070 0.000 2.523 128 K HA 0.620 4.940 4.320 0.000 0.000 0.257 128 K C -1.383 175.139 176.600 -0.129 0.000 0.932 128 K CA -1.018 55.219 56.287 -0.083 0.000 0.812 128 K CB 1.250 33.712 32.500 -0.064 0.000 1.326 128 K HN 0.005 nan 8.250 nan 0.000 0.433 129 c N 2.481 120.998 118.600 -0.137 0.000 2.520 129 c HA 0.451 5.021 4.570 0.000 0.000 0.376 129 c C -1.969 172.000 174.090 -0.202 0.000 1.268 129 c CA -0.896 55.315 56.329 -0.196 0.000 2.414 129 c CB -0.025 42.389 42.510 -0.161 0.000 2.521 129 c HN 0.725 nan 8.230 nan 0.000 0.618 130 P HA 0.272 nan 4.420 nan 0.000 0.267 130 P C -0.525 176.717 177.300 -0.096 0.000 1.200 130 P CA 0.262 63.235 63.100 -0.211 0.000 0.772 130 P CB 0.210 31.707 31.700 -0.339 0.000 0.855 131 V N 0.000 119.891 119.914 -0.039 0.000 2.409 131 V HA 0.000 4.120 4.120 0.000 0.000 0.244 131 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 131 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556