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_C 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 0.000 176.126 176.117 0.015 0.000 1.063 15 I CA 0.000 61.307 61.300 0.011 0.000 1.566 15 I CB 0.000 38.014 38.000 0.023 0.000 1.214 16 P HA 0.240 nan 4.420 nan 0.000 0.268 16 P C -0.639 176.676 177.300 0.025 0.000 1.204 16 P CA 0.284 63.390 63.100 0.010 0.000 0.768 16 P CB 0.887 32.562 31.700 -0.041 0.000 0.842 17 N N 3.231 121.969 118.700 0.063 0.000 2.527 17 N HA 0.225 4.965 4.740 -0.000 0.000 0.236 17 N C -1.048 174.527 175.510 0.108 0.000 0.999 17 N CA -0.367 52.727 53.050 0.073 0.000 0.935 17 N CB 0.070 38.608 38.487 0.085 0.000 1.132 17 N HN 0.247 nan 8.380 nan 0.000 0.511 18 I N 2.187 122.801 120.570 0.074 0.000 2.410 18 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 18 I C 0.203 176.359 176.117 0.064 0.000 1.009 18 I CA -0.894 60.464 61.300 0.097 0.000 1.111 18 I CB 0.898 38.929 38.000 0.052 0.000 1.262 18 I HN 0.341 nan 8.210 nan 0.000 0.443 19 A N 4.830 127.693 122.820 0.071 0.000 2.299 19 A HA 0.896 5.216 4.320 -0.000 0.000 0.332 19 A C -0.198 177.351 177.584 -0.058 0.000 1.131 19 A CA -0.449 51.564 52.037 -0.041 0.000 0.844 19 A CB 1.197 20.121 19.000 -0.127 0.000 1.251 19 A HN 0.620 nan 8.150 nan 0.000 0.486 20 T N 1.220 115.689 114.554 -0.142 0.000 2.809 20 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 20 T C -1.389 173.212 174.700 -0.165 0.000 0.992 20 T CA 0.182 62.243 62.100 -0.064 0.000 0.957 20 T CB 0.179 69.043 68.868 -0.007 0.000 0.942 20 T HN 0.367 nan 8.240 nan 0.000 0.439 21 Y N 2.445 122.782 120.300 0.062 0.000 2.320 21 Y HA 0.521 5.071 4.550 0.001 0.000 0.334 21 Y C 1.348 177.266 175.900 0.029 0.000 1.055 21 Y CA -0.633 57.514 58.100 0.079 0.000 1.143 21 Y CB 1.223 39.777 38.460 0.157 0.000 1.193 21 Y HN 0.632 nan 8.280 nan 0.000 0.477 22 T N -0.225 114.354 114.554 0.042 0.000 2.916 22 T HA 0.965 5.315 4.350 -0.000 0.000 0.292 22 T C -0.031 174.400 174.700 -0.448 0.000 1.055 22 T CA -0.453 61.513 62.100 -0.223 0.000 1.009 22 T CB 2.155 70.936 68.868 -0.146 0.000 1.118 22 T HN 0.975 nan 8.240 nan 0.000 0.497 23 G N 0.162 108.421 108.800 -0.903 0.000 2.348 23 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 23 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 23 G C -1.478 173.088 174.900 -0.556 0.000 1.258 23 G CA -0.687 43.996 45.100 -0.695 0.000 0.868 23 G HN 0.884 nan 8.290 nan 0.000 0.488 24 T N 0.416 114.918 114.554 -0.087 0.000 2.881 24 T HA 0.620 4.970 4.350 -0.000 0.000 0.290 24 T C -0.905 173.955 174.700 0.266 0.000 1.000 24 T CA -0.183 61.969 62.100 0.087 0.000 0.978 24 T CB 1.696 70.586 68.868 0.036 0.000 0.997 24 T HN 0.655 nan 8.240 nan 0.000 0.443 25 I N 3.074 123.808 120.570 0.273 0.000 2.382 25 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 25 I C 0.011 176.180 176.117 0.086 0.000 1.002 25 I CA -0.649 60.753 61.300 0.170 0.000 1.135 25 I CB 1.322 39.380 38.000 0.097 0.000 1.288 25 I HN 0.608 nan 8.210 nan 0.000 0.448 26 Q N 4.242 124.075 119.800 0.055 0.000 2.454 26 Q HA 0.272 4.612 4.340 -0.000 0.000 0.247 26 Q C 0.557 176.570 176.000 0.022 0.000 1.028 26 Q CA -0.000 55.824 55.803 0.034 0.000 0.910 26 Q CB 0.505 29.257 28.738 0.024 0.000 1.276 26 Q HN 0.816 nan 8.270 nan 0.000 0.489 27 G N 1.868 110.678 108.800 0.017 0.000 2.109 27 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.249 27 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.249 27 G C 0.016 174.918 174.900 0.003 0.000 1.126 27 G CA -0.238 44.868 45.100 0.010 0.000 0.923 27 G HN 0.634 nan 8.290 nan 0.000 0.439 28 K N 0.036 120.436 120.400 -0.001 0.000 3.426 28 K HA -0.155 4.165 4.320 -0.000 0.000 0.315 28 K C 1.125 177.717 176.600 -0.014 0.000 1.293 28 K CA 1.177 57.459 56.287 -0.008 0.000 0.955 28 K CB -1.847 30.649 32.500 -0.006 0.000 1.238 28 K HN 1.063 nan 8.250 nan 0.000 0.441 29 G N 1.375 110.167 108.800 -0.014 0.000 2.599 29 G HA2 0.389 4.349 3.960 -0.000 0.000 0.264 29 G HA3 0.389 4.349 3.960 -0.000 0.000 0.264 29 G C -0.202 174.672 174.900 -0.042 0.000 1.200 29 G CA -0.130 44.956 45.100 -0.022 0.000 0.896 29 G HN 0.294 nan 8.290 nan 0.000 0.536 30 E N -1.463 118.705 120.200 -0.053 0.000 2.293 30 E HA 0.577 4.926 4.350 -0.000 0.000 0.270 30 E C -1.697 174.848 176.600 -0.092 0.000 0.879 30 E CA -0.919 55.434 56.400 -0.078 0.000 0.756 30 E CB 2.458 32.117 29.700 -0.069 0.000 1.208 30 E HN 0.241 nan 8.360 nan 0.000 0.428 31 V N 2.391 122.224 119.914 -0.135 0.000 2.577 31 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 31 V C -0.713 175.291 176.094 -0.149 0.000 1.042 31 V CA -0.717 61.495 62.300 -0.147 0.000 0.872 31 V CB 1.589 33.276 31.823 -0.225 0.000 0.998 31 V HN 0.934 nan 8.190 nan 0.000 0.423 32 c N 6.015 124.538 118.600 -0.127 0.000 2.411 32 c HA 0.711 5.281 4.570 -0.000 0.000 0.330 32 c C -0.041 173.973 174.090 -0.127 0.000 1.224 32 c CA -0.613 55.637 56.329 -0.130 0.000 1.770 32 c CB 0.722 43.127 42.510 -0.176 0.000 2.297 32 c HN 0.734 nan 8.230 nan 0.000 0.507 33 I N 3.623 124.131 120.570 -0.103 0.000 2.447 33 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 33 I C -0.274 175.785 176.117 -0.097 0.000 1.023 33 I CA -0.308 60.910 61.300 -0.138 0.000 1.083 33 I CB 1.294 39.135 38.000 -0.265 0.000 1.245 33 I HN 0.596 nan 8.210 nan 0.000 0.434 34 I N 4.925 125.408 120.570 -0.146 0.000 2.472 34 I HA 0.580 4.750 4.170 -0.000 0.000 0.290 34 I C 0.346 176.329 176.117 -0.224 0.000 1.016 34 I CA 0.185 61.363 61.300 -0.203 0.000 1.348 34 I CB 1.072 38.958 38.000 -0.190 0.000 1.417 34 I HN 0.662 nan 8.210 nan 0.000 0.521 35 G N 3.757 112.216 108.800 -0.569 0.000 2.495 35 G HA2 0.248 4.208 3.960 -0.000 0.000 0.318 35 G HA3 0.248 4.208 3.960 -0.000 0.000 0.318 35 G C -0.270 173.895 174.900 -1.225 0.000 1.257 35 G CA -0.498 44.051 45.100 -0.919 0.000 0.962 35 G HN 0.778 nan 8.290 nan 0.000 0.483 36 N N -0.335 117.899 118.700 -0.778 0.000 2.758 36 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 36 N C 1.644 176.941 175.510 -0.355 0.000 1.076 36 N CA 1.218 53.921 53.050 -0.579 0.000 0.696 36 N CB -0.600 37.360 38.487 -0.879 0.000 0.979 36 N HN 0.898 nan 8.380 nan 0.000 0.550 37 K N -1.116 119.147 120.400 -0.229 0.000 2.211 37 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 37 K C 0.835 177.388 176.600 -0.079 0.000 1.050 37 K CA 1.020 57.228 56.287 -0.132 0.000 0.945 37 K CB 0.062 32.510 32.500 -0.086 0.000 0.732 37 K HN 0.207 nan 8.250 nan 0.000 0.451 38 E N 0.728 120.889 120.200 -0.065 0.000 2.502 38 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 38 E C 0.719 177.286 176.600 -0.055 0.000 1.062 38 E CA 0.758 57.140 56.400 -0.029 0.000 0.867 38 E CB 0.297 30.011 29.700 0.024 0.000 0.888 38 E HN 0.638 nan 8.360 nan 0.000 0.510 39 G N 2.400 111.139 108.800 -0.102 0.000 2.225 39 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 39 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 39 G C 0.213 175.052 174.900 -0.100 0.000 1.060 39 G CA 0.185 45.228 45.100 -0.094 0.000 0.833 39 G HN 0.025 nan 8.290 nan 0.000 0.498 40 K N 0.033 120.317 120.400 -0.194 0.000 2.168 40 K HA 0.365 4.685 4.320 -0.000 0.000 0.258 40 K C 0.674 177.202 176.600 -0.119 0.000 1.010 40 K CA -0.083 56.091 56.287 -0.189 0.000 0.929 40 K CB 0.501 32.761 32.500 -0.401 0.000 0.998 40 K HN 0.135 nan 8.250 nan 0.000 0.479 41 T N 3.964 118.500 114.554 -0.030 0.000 2.737 41 T HA 0.209 4.558 4.350 -0.000 0.000 0.296 41 T C 0.224 174.957 174.700 0.055 0.000 0.922 41 T CA -0.248 61.871 62.100 0.032 0.000 1.079 41 T CB 0.300 69.201 68.868 0.055 0.000 0.892 41 T HN 0.200 nan 8.240 nan 0.000 0.514 42 R N 1.353 121.908 120.500 0.091 0.000 2.905 42 R HA 0.865 5.205 4.340 -0.000 0.000 0.260 42 R C -0.008 176.365 176.300 0.121 0.000 1.086 42 R CA -0.774 55.407 56.100 0.136 0.000 0.978 42 R CB 2.199 32.619 30.300 0.199 0.000 1.215 42 R HN 0.780 nan 8.270 nan 0.000 0.480 43 G N -1.568 107.288 108.800 0.094 0.000 2.608 43 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 43 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 43 G C -0.592 174.247 174.900 -0.100 0.000 1.425 43 G CA 0.110 45.180 45.100 -0.049 0.000 0.787 43 G HN 0.815 nan 8.290 nan 0.000 0.484 44 G N -0.923 107.584 108.800 -0.490 0.000 2.342 44 G HA2 0.229 4.189 3.960 -0.000 0.000 0.220 44 G HA3 0.229 4.189 3.960 -0.000 0.000 0.220 44 G C -0.435 174.291 174.900 -0.290 0.000 1.243 44 G CA 0.127 45.097 45.100 -0.217 0.000 1.083 44 G HN 0.982 nan 8.290 nan 0.000 0.500 45 E N 0.119 120.262 120.200 -0.094 0.000 2.259 45 E HA 0.486 4.836 4.350 -0.000 0.000 0.281 45 E C 0.082 176.653 176.600 -0.049 0.000 1.037 45 E CA -0.494 55.867 56.400 -0.066 0.000 0.854 45 E CB 0.348 30.058 29.700 0.018 0.000 1.051 45 E HN 0.454 nan 8.360 nan 0.000 0.409 46 L N 5.205 126.394 121.223 -0.057 0.000 2.312 46 L HA 0.331 4.671 4.340 -0.000 0.000 0.281 46 L C -0.569 176.416 176.870 0.191 0.000 1.070 46 L CA -0.679 54.153 54.840 -0.012 0.000 0.805 46 L CB 0.609 42.563 42.059 -0.174 0.000 1.174 46 L HN 0.601 nan 8.230 nan 0.000 0.434 47 Y N 3.015 123.368 120.300 0.089 0.000 2.442 47 Y HA 0.751 5.301 4.550 0.001 0.000 0.344 47 Y C -0.761 175.087 175.900 -0.086 0.000 0.976 47 Y CA -0.608 57.514 58.100 0.037 0.000 1.040 47 Y CB 1.817 40.284 38.460 0.012 0.000 1.228 47 Y HN 0.640 nan 8.280 nan 0.000 0.451 48 A N 4.286 126.624 122.820 -0.802 0.000 2.606 48 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 48 A C -2.238 174.812 177.584 -0.891 0.000 1.082 48 A CA -0.555 50.943 52.037 -0.899 0.000 0.685 48 A CB 1.730 19.898 19.000 -1.386 0.000 1.284 48 A HN 1.144 nan 8.150 nan 0.000 0.408 49 V N 1.570 121.114 119.914 -0.616 0.000 2.851 49 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 49 V C -1.904 173.885 176.094 -0.508 0.000 1.129 49 V CA -0.562 61.423 62.300 -0.524 0.000 0.932 49 V CB 1.743 33.302 31.823 -0.440 0.000 1.024 49 V HN 1.307 nan 8.190 nan 0.000 0.426 50 L N 6.858 127.801 121.223 -0.467 0.000 2.309 50 L HA 0.786 5.126 4.340 -0.000 0.000 0.282 50 L C -0.605 176.038 176.870 -0.377 0.000 1.036 50 L CA 0.409 55.064 54.840 -0.309 0.000 0.806 50 L CB 1.350 43.305 42.059 -0.173 0.000 1.220 50 L HN 0.787 nan 8.230 nan 0.000 0.429 51 H N 2.073 121.163 119.070 0.034 0.000 2.946 51 H HA 0.641 5.197 4.556 0.000 0.000 0.365 51 H C -1.235 174.131 175.328 0.063 0.000 1.197 51 H CA -0.768 55.301 56.048 0.036 0.000 1.131 51 H CB 2.188 31.967 29.762 0.029 0.000 1.849 51 H HN 0.559 nan 8.280 nan 0.000 0.555 52 S N -0.459 115.354 115.700 0.189 0.000 2.541 52 S HA 0.192 4.662 4.470 -0.000 0.000 0.271 52 S C 0.783 175.426 174.600 0.072 0.000 1.133 52 S CA -0.087 58.186 58.200 0.122 0.000 0.876 52 S CB 1.116 64.378 63.200 0.103 0.000 1.105 52 S HN 0.749 nan 8.310 nan 0.000 0.470 53 T N 0.642 115.222 114.554 0.044 0.000 3.072 53 T HA 0.045 4.394 4.350 -0.000 0.000 0.266 53 T C 0.595 175.308 174.700 0.021 0.000 1.127 53 T CA 0.473 62.585 62.100 0.019 0.000 1.107 53 T CB -0.536 68.335 68.868 0.005 0.000 0.910 53 T HN 0.432 nan 8.240 nan 0.000 0.513 54 N N 2.030 120.749 118.700 0.032 0.000 2.408 54 N HA 0.178 4.918 4.740 -0.000 0.000 0.257 54 N C 1.238 176.765 175.510 0.028 0.000 1.064 54 N CA -0.215 52.852 53.050 0.027 0.000 0.952 54 N CB 1.746 40.252 38.487 0.032 0.000 1.093 54 N HN 0.123 nan 8.380 nan 0.000 0.490 55 V N 1.556 121.482 119.914 0.020 0.000 2.667 55 V HA 0.050 4.170 4.120 -0.000 0.000 0.252 55 V C 0.863 176.969 176.094 0.020 0.000 1.065 55 V CA 1.286 63.598 62.300 0.020 0.000 1.083 55 V CB -0.388 31.443 31.823 0.014 0.000 0.692 55 V HN 0.562 nan 8.190 nan 0.000 0.468 56 N N 1.552 120.263 118.700 0.019 0.000 2.313 56 N HA 0.384 5.124 4.740 -0.000 0.000 0.207 56 N C 0.620 176.142 175.510 0.020 0.000 1.141 56 N CA 0.698 53.758 53.050 0.017 0.000 0.830 56 N CB 0.576 39.071 38.487 0.014 0.000 1.008 56 N HN 0.694 nan 8.380 nan 0.000 0.481 57 A N 0.784 123.619 122.820 0.026 0.000 2.445 57 A HA 0.140 4.460 4.320 -0.000 0.000 0.242 57 A C 0.064 177.662 177.584 0.023 0.000 1.075 57 A CA 0.184 52.239 52.037 0.030 0.000 0.777 57 A CB 0.369 19.395 19.000 0.044 0.000 1.013 57 A HN 0.118 nan 8.150 nan 0.000 0.493 58 D N 1.972 122.382 120.400 0.018 0.000 2.402 58 D HA 0.551 5.191 4.640 -0.000 0.000 0.252 58 D C -0.856 175.446 176.300 0.003 0.000 1.294 58 D CA -0.019 53.987 54.000 0.010 0.000 0.948 58 D CB 0.363 41.167 40.800 0.007 0.000 1.202 58 D HN 0.473 nan 8.370 nan 0.000 0.561 59 M N 1.071 120.671 119.600 -0.001 0.000 2.593 59 M HA 0.465 4.945 4.480 -0.000 0.000 0.290 59 M C -0.634 175.652 176.300 -0.023 0.000 1.244 59 M CA -0.700 54.591 55.300 -0.015 0.000 0.857 59 M CB 2.830 35.421 32.600 -0.016 0.000 1.738 59 M HN 0.042 nan 8.290 nan 0.000 0.461 60 T N 2.030 116.565 114.554 -0.032 0.000 2.861 60 T HA 0.629 4.979 4.350 -0.000 0.000 0.287 60 T C -1.478 173.200 174.700 -0.037 0.000 1.003 60 T CA -0.586 61.496 62.100 -0.030 0.000 0.977 60 T CB 1.789 70.644 68.868 -0.022 0.000 0.996 60 T HN 0.447 nan 8.240 nan 0.000 0.448 61 L N 4.307 125.511 121.223 -0.031 0.000 2.296 61 L HA 0.697 5.036 4.340 -0.000 0.000 0.286 61 L C -1.271 175.620 176.870 0.034 0.000 1.023 61 L CA -0.479 54.357 54.840 -0.007 0.000 0.812 61 L CB 0.472 42.509 42.059 -0.037 0.000 1.223 61 L HN 0.623 nan 8.230 nan 0.000 0.421 62 I N 5.641 126.250 120.570 0.065 0.000 2.465 62 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 62 I C -1.091 175.078 176.117 0.087 0.000 1.014 62 I CA -0.885 60.446 61.300 0.052 0.000 1.093 62 I CB 1.978 39.981 38.000 0.006 0.000 1.267 62 I HN 0.442 nan 8.210 nan 0.000 0.431 63 L N 7.951 129.188 121.223 0.024 0.000 2.282 63 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 63 L C -1.113 175.671 176.870 -0.142 0.000 1.033 63 L CA 0.001 54.761 54.840 -0.133 0.000 0.807 63 L CB 0.887 42.807 42.059 -0.233 0.000 1.209 63 L HN 0.439 nan 8.230 nan 0.000 0.423 64 L N 5.696 126.858 121.223 -0.102 0.000 2.346 64 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 64 L C -0.002 176.999 176.870 0.218 0.000 1.007 64 L CA -0.747 54.133 54.840 0.066 0.000 0.818 64 L CB 1.796 43.927 42.059 0.120 0.000 1.284 64 L HN 0.598 nan 8.230 nan 0.000 0.424 65 R N 1.287 121.888 120.500 0.169 0.000 2.808 65 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 65 R C -1.069 174.975 176.300 -0.427 0.000 0.995 65 R CA -0.911 55.167 56.100 -0.037 0.000 0.917 65 R CB 2.153 32.392 30.300 -0.101 0.000 1.217 65 R HN 0.717 nan 8.270 nan 0.000 0.471 66 N N 1.678 119.771 118.700 -1.012 0.000 2.949 66 N HA 0.030 4.769 4.740 -0.000 0.000 0.243 66 N C 0.699 175.853 175.510 -0.595 0.000 1.113 66 N CA -0.139 52.303 53.050 -1.014 0.000 0.980 66 N CB 0.998 38.580 38.487 -1.508 0.000 1.256 66 N HN 0.295 nan 8.380 nan 0.000 0.508 67 V N 0.459 120.116 119.914 -0.429 0.000 2.546 67 V HA -0.010 4.110 4.120 -0.000 0.000 0.254 67 V C 1.350 177.251 176.094 -0.321 0.000 1.076 67 V CA 1.277 63.348 62.300 -0.381 0.000 1.087 67 V CB -1.723 29.955 31.823 -0.242 0.000 0.674 67 V HN 0.935 nan 8.190 nan 0.000 0.470 68 G N -1.567 107.068 108.800 -0.275 0.000 3.101 68 G HA2 0.499 4.459 3.960 -0.000 0.000 0.672 68 G HA3 0.499 4.459 3.960 -0.000 0.000 0.672 68 G C 0.227 175.040 174.900 -0.144 0.000 1.331 68 G CA -0.631 44.344 45.100 -0.207 0.000 0.925 68 G HN 1.459 nan 8.290 nan 0.000 0.596 69 G N 0.462 109.188 108.800 -0.123 0.000 2.341 69 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.292 69 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.292 69 G C 0.709 175.559 174.900 -0.083 0.000 1.021 69 G CA 1.267 46.315 45.100 -0.087 0.000 0.905 69 G HN 1.565 nan 8.290 nan 0.000 0.508 70 N N -1.177 117.459 118.700 -0.107 0.000 2.143 70 N HA 0.364 5.104 4.740 -0.000 0.000 0.294 70 N C 0.916 176.366 175.510 -0.100 0.000 0.929 70 N CA 1.936 54.928 53.050 -0.097 0.000 0.723 70 N CB 0.342 38.762 38.487 -0.111 0.000 1.981 70 N HN 1.708 nan 8.380 nan 0.000 0.854 71 G N 0.110 108.814 108.800 -0.161 0.000 2.497 71 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 71 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 71 G C -1.470 173.298 174.900 -0.221 0.000 1.288 71 G CA -0.604 44.411 45.100 -0.142 0.000 0.899 71 G HN 0.090 nan 8.290 nan 0.000 0.608 72 W N 0.272 121.534 121.300 -0.062 0.000 2.210 72 W HA 0.525 5.184 4.660 -0.001 0.000 0.330 72 W C 0.935 177.415 176.519 -0.065 0.000 1.334 72 W CA 1.424 58.727 57.345 -0.070 0.000 1.227 72 W CB 1.438 30.856 29.460 -0.069 0.000 1.178 72 W HN 1.137 nan 8.180 nan 0.000 0.560 73 G N 1.423 110.316 108.800 0.155 0.000 2.677 73 G HA2 0.342 4.301 3.960 -0.000 0.000 0.291 73 G HA3 0.342 4.301 3.960 -0.000 0.000 0.291 73 G C -1.793 173.135 174.900 0.047 0.000 1.435 73 G CA -1.028 44.117 45.100 0.076 0.000 0.826 73 G HN 0.419 nan 8.290 nan 0.000 0.491 74 E N -0.071 120.137 120.200 0.014 0.000 2.338 74 E HA 0.320 4.670 4.350 -0.000 0.000 0.272 74 E C -0.149 176.415 176.600 -0.060 0.000 1.029 74 E CA -0.421 55.966 56.400 -0.021 0.000 0.872 74 E CB 1.046 30.736 29.700 -0.016 0.000 1.015 74 E HN 0.212 nan 8.360 nan 0.000 0.417 75 I N 3.245 123.735 120.570 -0.132 0.000 4.244 75 I HA 0.135 4.305 4.170 -0.000 0.000 0.318 75 I C -0.348 175.628 176.117 -0.236 0.000 1.282 75 I CA 0.473 61.634 61.300 -0.231 0.000 1.276 75 I CB 0.373 38.121 38.000 -0.421 0.000 1.183 75 I HN 0.662 nan 8.210 nan 0.000 0.431 76 K N 0.060 120.350 120.400 -0.183 0.000 2.735 76 K HA 0.598 4.918 4.320 -0.000 0.000 0.295 76 K C -1.059 175.525 176.600 -0.027 0.000 1.052 76 K CA -1.106 55.138 56.287 -0.072 0.000 0.853 76 K CB 1.344 33.828 32.500 -0.026 0.000 1.535 76 K HN -0.024 nan 8.250 nan 0.000 0.383 77 R N 0.575 121.076 120.500 0.001 0.000 2.739 77 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 77 R C -1.282 175.022 176.300 0.007 0.000 1.010 77 R CA -1.029 55.077 56.100 0.010 0.000 0.897 77 R CB 1.865 32.166 30.300 0.002 0.000 1.236 77 R HN 0.687 nan 8.270 nan 0.000 0.466 78 N N 0.117 118.815 118.700 -0.003 0.000 2.416 78 N HA 0.129 4.869 4.740 -0.000 0.000 0.276 78 N C -1.732 173.761 175.510 -0.028 0.000 1.261 78 N CA -0.693 52.346 53.050 -0.019 0.000 0.790 78 N CB 2.434 40.897 38.487 -0.040 0.000 1.554 78 N HN 0.692 nan 8.380 nan 0.000 0.481 79 D N 0.736 121.121 120.400 -0.026 0.000 2.360 79 D HA 0.185 4.825 4.640 -0.000 0.000 0.242 79 D C 0.279 176.553 176.300 -0.043 0.000 1.184 79 D CA -0.189 53.796 54.000 -0.025 0.000 0.930 79 D CB 0.824 41.616 40.800 -0.013 0.000 1.161 79 D HN 0.361 nan 8.370 nan 0.000 0.447 80 I N 1.697 122.246 120.570 -0.034 0.000 2.880 80 I HA -0.187 3.983 4.170 -0.000 0.000 0.296 80 I C 0.184 176.283 176.117 -0.029 0.000 1.220 80 I CA 0.736 62.012 61.300 -0.040 0.000 1.435 80 I CB 0.225 38.224 38.000 -0.001 0.000 1.339 80 I HN 0.555 nan 8.210 nan 0.000 0.583 81 D N 3.736 124.096 120.400 -0.066 0.000 3.046 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.210 81 D C -0.404 175.883 176.300 -0.021 0.000 1.124 81 D CA 0.998 54.998 54.000 -0.001 0.000 0.986 81 D CB -0.880 39.989 40.800 0.116 0.000 1.118 81 D HN 0.584 nan 8.370 nan 0.000 0.416 82 K N 0.890 121.250 120.400 -0.068 0.000 2.316 82 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 82 K C -2.660 173.872 176.600 -0.114 0.000 1.025 82 K CA -1.568 54.687 56.287 -0.053 0.000 0.896 82 K CB 1.782 34.263 32.500 -0.032 0.000 1.124 82 K HN -0.112 nan 8.250 nan 0.000 0.451 83 P HA -0.012 nan 4.420 nan 0.000 0.264 83 P C -0.625 176.559 177.300 -0.194 0.000 1.193 83 P CA -0.105 62.853 63.100 -0.237 0.000 0.763 83 P CB 0.489 32.132 31.700 -0.096 0.000 0.810 84 L N 4.539 125.590 121.223 -0.287 0.000 2.257 84 L HA 0.356 4.696 4.340 -0.000 0.000 0.290 84 L C -0.192 176.629 176.870 -0.081 0.000 1.044 84 L CA -0.267 54.499 54.840 -0.123 0.000 0.810 84 L CB 0.293 42.317 42.059 -0.058 0.000 1.193 84 L HN 0.261 nan 8.230 nan 0.000 0.425 85 K N 5.072 125.499 120.400 0.046 0.000 2.324 85 K HA 0.474 4.793 4.320 -0.000 0.000 0.253 85 K C -1.829 174.873 176.600 0.170 0.000 0.932 85 K CA -0.717 55.641 56.287 0.118 0.000 0.799 85 K CB 2.560 35.134 32.500 0.124 0.000 1.154 85 K HN 0.430 nan 8.250 nan 0.000 0.425 86 Y N 0.895 121.199 120.300 0.006 0.000 2.480 86 Y HA 0.192 4.743 4.550 0.000 0.000 0.329 86 Y C -1.595 174.248 175.900 -0.095 0.000 1.127 86 Y CA -0.594 57.485 58.100 -0.035 0.000 1.037 86 Y CB 1.872 40.306 38.460 -0.043 0.000 1.320 86 Y HN 0.556 nan 8.280 nan 0.000 0.446 87 E N 4.788 124.525 120.200 -0.771 0.000 2.176 87 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 87 E C -1.572 174.559 176.600 -0.782 0.000 0.893 87 E CA -0.800 55.248 56.400 -0.587 0.000 0.761 87 E CB 1.923 31.457 29.700 -0.276 0.000 1.133 87 E HN 0.650 nan 8.360 nan 0.000 0.409 88 D N 0.514 120.418 120.400 -0.827 0.000 2.626 88 D HA 0.345 4.985 4.640 -0.000 0.000 0.278 88 D C -1.267 174.272 176.300 -1.268 0.000 1.211 88 D CA -0.696 52.811 54.000 -0.823 0.000 0.903 88 D CB 0.573 41.105 40.800 -0.447 0.000 1.408 88 D HN 0.340 nan 8.370 nan 0.000 0.454 89 Y N -0.741 119.236 120.300 -0.538 0.000 2.489 89 Y HA 0.325 4.875 4.550 -0.000 0.000 0.339 89 Y C -1.443 174.217 175.900 -0.401 0.000 1.135 89 Y CA -0.867 57.037 58.100 -0.326 0.000 1.321 89 Y CB 0.805 39.138 38.460 -0.213 0.000 1.098 89 Y HN 0.219 nan 8.280 nan 0.000 0.590 90 Y N 0.121 120.476 120.300 0.093 0.000 2.341 90 Y HA 0.306 4.855 4.550 -0.000 0.000 0.337 90 Y C 1.614 177.551 175.900 0.061 0.000 1.014 90 Y CA -1.055 57.083 58.100 0.064 0.000 1.111 90 Y CB 1.704 40.183 38.460 0.031 0.000 1.194 90 Y HN 0.573 nan 8.280 nan 0.000 0.462 91 T N -2.261 112.411 114.554 0.197 0.000 2.915 91 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 91 T C 0.877 175.635 174.700 0.097 0.000 1.071 91 T CA 0.751 62.923 62.100 0.120 0.000 1.132 91 T CB -0.270 68.651 68.868 0.088 0.000 0.878 91 T HN 0.531 nan 8.240 nan 0.000 0.479 92 S N 0.599 116.358 115.700 0.099 0.000 2.672 92 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 92 S C 0.593 175.220 174.600 0.045 0.000 1.207 92 S CA -0.531 57.698 58.200 0.047 0.000 1.002 92 S CB 1.047 64.252 63.200 0.008 0.000 0.998 92 S HN 0.477 nan 8.310 nan 0.000 0.542 93 G N 1.520 110.326 108.800 0.009 0.000 2.508 93 G HA2 0.475 4.435 3.960 -0.000 0.000 0.301 93 G HA3 0.475 4.435 3.960 -0.000 0.000 0.301 93 G C -0.871 174.014 174.900 -0.025 0.000 0.965 93 G CA -0.366 44.730 45.100 -0.007 0.000 1.339 93 G HN 0.476 nan 8.290 nan 0.000 0.455 94 L N 2.485 123.713 121.223 0.009 0.000 2.307 94 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 94 L C 0.991 177.875 176.870 0.025 0.000 1.023 94 L CA -0.801 54.023 54.840 -0.026 0.000 0.810 94 L CB 1.545 43.559 42.059 -0.075 0.000 1.231 94 L HN 0.549 nan 8.230 nan 0.000 0.423 95 S N 1.929 117.607 115.700 -0.037 0.000 2.614 95 S HA 0.590 5.060 4.470 -0.000 0.000 0.265 95 S C -0.697 173.976 174.600 0.122 0.000 1.303 95 S CA -0.550 57.601 58.200 -0.082 0.000 1.000 95 S CB 0.670 63.859 63.200 -0.018 0.000 0.935 95 S HN 0.527 nan 8.310 nan 0.000 0.551 96 W N -0.440 120.884 121.300 0.040 0.000 2.975 96 W HA 0.840 5.499 4.660 -0.001 0.000 0.342 96 W C -1.737 174.678 176.519 -0.174 0.000 1.168 96 W CA -1.374 55.941 57.345 -0.051 0.000 1.141 96 W CB 0.667 29.949 29.460 -0.296 0.000 1.445 96 W HN 0.561 nan 8.180 nan 0.000 0.560 97 I N 1.680 122.218 120.570 -0.053 0.000 2.533 97 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 97 I C -1.266 174.669 176.117 -0.304 0.000 1.056 97 I CA -0.918 60.223 61.300 -0.264 0.000 1.057 97 I CB 1.339 39.083 38.000 -0.426 0.000 1.240 97 I HN 0.481 nan 8.210 nan 0.000 0.423 98 W N 5.913 127.233 121.300 0.033 0.000 2.331 98 W HA 0.438 5.097 4.660 -0.001 0.000 0.306 98 W C 0.223 176.675 176.519 -0.113 0.000 1.162 98 W CA -0.603 56.726 57.345 -0.027 0.000 1.232 98 W CB 0.680 30.123 29.460 -0.029 0.000 1.235 98 W HN 0.264 nan 8.180 nan 0.000 0.479 99 K N 4.408 124.861 120.400 0.089 0.000 2.240 99 K HA 0.521 4.841 4.320 -0.000 0.000 0.271 99 K C -0.881 175.704 176.600 -0.025 0.000 1.018 99 K CA -0.510 55.768 56.287 -0.015 0.000 0.874 99 K CB 0.630 33.099 32.500 -0.050 0.000 1.098 99 K HN 0.533 nan 8.250 nan 0.000 0.458 100 I N 4.205 124.714 120.570 -0.101 0.000 2.312 100 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 100 I C -0.421 175.617 176.117 -0.131 0.000 1.008 100 I CA -0.862 60.346 61.300 -0.152 0.000 1.226 100 I CB 1.409 39.220 38.000 -0.315 0.000 1.371 100 I HN 0.407 nan 8.210 nan 0.000 0.468 101 K N 5.785 126.132 120.400 -0.089 0.000 2.307 101 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 101 K C -0.542 176.024 176.600 -0.056 0.000 0.973 101 K CA -0.494 55.753 56.287 -0.067 0.000 0.846 101 K CB 0.746 33.218 32.500 -0.046 0.000 1.100 101 K HN 0.350 nan 8.250 nan 0.000 0.438 102 N N 3.860 122.531 118.700 -0.048 0.000 2.402 102 N HA 0.103 4.843 4.740 -0.000 0.000 0.252 102 N C -0.287 175.213 175.510 -0.016 0.000 1.118 102 N CA 0.063 53.099 53.050 -0.025 0.000 0.945 102 N CB 0.431 38.910 38.487 -0.013 0.000 1.147 102 N HN 0.531 nan 8.380 nan 0.000 0.495 103 N N 0.631 119.325 118.700 -0.011 0.000 2.446 103 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 103 N C 0.276 175.784 175.510 -0.002 0.000 1.054 103 N CA 0.230 53.276 53.050 -0.008 0.000 0.905 103 N CB 0.161 38.644 38.487 -0.007 0.000 0.973 103 N HN 0.389 nan 8.380 nan 0.000 0.448 104 S N -0.493 115.208 115.700 0.002 0.000 2.616 104 S HA 0.271 4.741 4.470 -0.000 0.000 0.277 104 S C 1.160 175.764 174.600 0.006 0.000 1.234 104 S CA -0.574 57.629 58.200 0.005 0.000 1.028 104 S CB 1.245 64.451 63.200 0.010 0.000 0.988 104 S HN 0.036 nan 8.310 nan 0.000 0.522 105 S N 1.615 117.318 115.700 0.006 0.000 2.447 105 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 105 S C 0.626 175.233 174.600 0.010 0.000 1.006 105 S CA 0.513 58.717 58.200 0.007 0.000 0.957 105 S CB -0.258 62.945 63.200 0.005 0.000 0.773 105 S HN 0.793 nan 8.310 nan 0.000 0.507 106 E N 2.232 122.440 120.200 0.013 0.000 2.257 106 E HA 0.083 4.433 4.350 -0.000 0.000 0.278 106 E C -0.733 175.881 176.600 0.023 0.000 1.049 106 E CA -0.134 56.276 56.400 0.017 0.000 0.876 106 E CB 0.476 30.186 29.700 0.017 0.000 1.035 106 E HN 0.026 nan 8.360 nan 0.000 0.419 107 T N 3.390 117.959 114.554 0.024 0.000 2.831 107 T HA 0.086 4.436 4.350 -0.000 0.000 0.291 107 T C -0.577 174.147 174.700 0.040 0.000 0.981 107 T CA 0.265 62.385 62.100 0.034 0.000 1.174 107 T CB 0.460 69.345 68.868 0.029 0.000 0.929 107 T HN 0.296 nan 8.240 nan 0.000 0.532 108 S N 3.464 119.200 115.700 0.060 0.000 2.548 108 S HA 0.370 4.840 4.470 -0.000 0.000 0.286 108 S C -0.055 174.602 174.600 0.094 0.000 1.098 108 S CA -1.093 57.147 58.200 0.067 0.000 0.930 108 S CB 1.376 64.618 63.200 0.070 0.000 1.070 108 S HN 0.821 nan 8.310 nan 0.000 0.480 109 N N 1.425 120.160 118.700 0.059 0.000 2.395 109 N HA 0.011 4.751 4.740 -0.000 0.000 0.246 109 N C -1.114 174.468 175.510 0.119 0.000 1.246 109 N CA 0.597 53.666 53.050 0.031 0.000 0.879 109 N CB 0.216 38.701 38.487 -0.003 0.000 1.098 109 N HN 0.700 nan 8.380 nan 0.000 0.444 110 Y N -0.580 119.740 120.300 0.033 0.000 2.553 110 Y HA 0.577 5.128 4.550 0.001 0.000 0.347 110 Y C -1.073 174.861 175.900 0.056 0.000 1.019 110 Y CA -1.194 56.930 58.100 0.040 0.000 1.032 110 Y CB 0.991 39.467 38.460 0.025 0.000 1.284 110 Y HN 0.455 nan 8.280 nan 0.000 0.466 111 S N 3.243 119.071 115.700 0.213 0.000 2.547 111 S HA 0.715 5.185 4.470 -0.000 0.000 0.281 111 S C -1.929 172.814 174.600 0.238 0.000 1.118 111 S CA -0.702 57.606 58.200 0.181 0.000 0.947 111 S CB 1.908 65.178 63.200 0.117 0.000 1.053 111 S HN 0.988 nan 8.310 nan 0.000 0.482 112 L N 2.380 123.749 121.223 0.243 0.000 2.343 112 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 112 L C -1.555 175.373 176.870 0.098 0.000 0.996 112 L CA -0.190 54.708 54.840 0.096 0.000 0.831 112 L CB 1.291 43.388 42.059 0.063 0.000 1.232 112 L HN 0.700 nan 8.230 nan 0.000 0.413 113 D N 4.948 125.357 120.400 0.016 0.000 2.277 113 D HA 0.691 5.330 4.640 -0.000 0.000 0.249 113 D C -0.477 175.807 176.300 -0.026 0.000 1.134 113 D CA 0.310 54.350 54.000 0.067 0.000 0.863 113 D CB 1.775 42.669 40.800 0.157 0.000 1.143 113 D HN 0.725 nan 8.370 nan 0.000 0.458 114 A N 1.726 124.585 122.820 0.064 0.000 2.566 114 A HA 0.471 4.791 4.320 -0.000 0.000 0.297 114 A C -0.167 177.583 177.584 0.276 0.000 1.059 114 A CA -0.838 51.200 52.037 0.001 0.000 0.691 114 A CB 1.007 19.797 19.000 -0.351 0.000 1.282 114 A HN 0.312 nan 8.150 nan 0.000 0.401 115 T N 1.815 116.579 114.554 0.350 0.000 2.849 115 T HA 0.351 4.701 4.350 -0.000 0.000 0.289 115 T C 0.554 175.633 174.700 0.632 0.000 1.010 115 T CA 1.088 63.435 62.100 0.411 0.000 1.161 115 T CB -0.601 68.464 68.868 0.328 0.000 0.989 115 T HN 1.641 nan 8.240 nan 0.000 0.523 116 V N 1.441 121.657 119.914 0.504 0.000 2.960 116 V HA 0.448 4.568 4.120 -0.000 0.000 0.315 116 V C 1.205 177.578 176.094 0.466 0.000 1.087 116 V CA -0.910 61.706 62.300 0.527 0.000 0.982 116 V CB 1.884 33.917 31.823 0.349 0.000 1.039 116 V HN 0.914 nan 8.190 nan 0.000 0.437 117 H N 0.724 119.976 119.070 0.303 0.000 2.268 117 H HA -0.047 4.509 4.556 -0.000 0.000 0.304 117 H C 0.854 176.271 175.328 0.149 0.000 1.064 117 H CA 2.354 58.536 56.048 0.223 0.000 1.316 117 H CB 0.581 30.419 29.762 0.126 0.000 1.386 117 H HN 0.906 nan 8.280 nan 0.000 0.496 118 D N -0.548 119.815 120.400 -0.060 0.000 3.094 118 D HA 0.100 4.740 4.640 -0.000 0.000 0.267 118 D C -0.353 175.944 176.300 -0.005 0.000 1.542 118 D CA 0.307 54.232 54.000 -0.125 0.000 1.157 118 D CB 0.622 41.363 40.800 -0.098 0.000 1.098 118 D HN 0.213 nan 8.370 nan 0.000 0.340 119 D N 0.094 120.514 120.400 0.033 0.000 2.947 119 D HA 0.124 4.763 4.640 -0.000 0.000 0.224 119 D C -0.832 175.499 176.300 0.051 0.000 1.230 119 D CA -0.529 53.489 54.000 0.029 0.000 0.871 119 D CB 2.357 43.162 40.800 0.009 0.000 1.671 119 D HN -0.057 nan 8.370 nan 0.000 0.507 120 K N 1.479 121.888 120.400 0.015 0.000 2.414 120 K HA 0.271 4.591 4.320 -0.000 0.000 0.272 120 K C -0.518 176.111 176.600 0.048 0.000 0.993 120 K CA 0.190 56.488 56.287 0.018 0.000 0.964 120 K CB 1.007 33.338 32.500 -0.281 0.000 0.925 120 K HN 0.348 nan 8.250 nan 0.000 0.487 121 E N 2.036 122.313 120.200 0.128 0.000 2.367 121 E HA 0.073 4.423 4.350 -0.000 0.000 0.273 121 E C -0.504 176.182 176.600 0.144 0.000 0.903 121 E CA -0.932 55.529 56.400 0.102 0.000 0.764 121 E CB 1.770 31.519 29.700 0.082 0.000 1.252 121 E HN 0.620 nan 8.360 nan 0.000 0.446 122 D N 0.510 120.969 120.400 0.099 0.000 2.149 122 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 122 D C 1.744 178.099 176.300 0.092 0.000 0.990 122 D CA 1.641 55.701 54.000 0.101 0.000 0.839 122 D CB -0.166 40.671 40.800 0.062 0.000 0.948 122 D HN 0.373 nan 8.370 nan 0.000 0.460 123 S N 0.291 116.033 115.700 0.070 0.000 2.555 123 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 123 S C 1.226 175.850 174.600 0.040 0.000 0.978 123 S CA 0.447 58.673 58.200 0.044 0.000 0.934 123 S CB 0.011 63.228 63.200 0.029 0.000 0.766 123 S HN 0.036 nan 8.310 nan 0.000 0.533 124 D N 1.764 122.213 120.400 0.080 0.000 2.218 124 D HA 0.015 4.655 4.640 -0.000 0.000 0.204 124 D C 0.347 176.633 176.300 -0.023 0.000 0.976 124 D CA 0.464 54.492 54.000 0.048 0.000 0.853 124 D CB -0.347 40.544 40.800 0.151 0.000 0.939 124 D HN 0.298 nan 8.370 nan 0.000 0.481 125 V N 2.475 122.396 119.914 0.012 0.000 2.439 125 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 125 V C 0.713 176.789 176.094 -0.029 0.000 1.040 125 V CA -0.223 62.068 62.300 -0.015 0.000 1.002 125 V CB 0.640 32.491 31.823 0.046 0.000 1.000 125 V HN -0.009 nan 8.190 nan 0.000 0.477 126 L N 4.408 125.591 121.223 -0.066 0.000 2.421 126 L HA 0.306 4.645 4.340 -0.000 0.000 0.263 126 L C 1.835 178.667 176.870 -0.062 0.000 1.122 126 L CA -0.210 54.583 54.840 -0.078 0.000 0.804 126 L CB 1.460 43.442 42.059 -0.129 0.000 1.150 126 L HN 0.822 nan 8.230 nan 0.000 0.457 127 T N -1.845 112.675 114.554 -0.056 0.000 2.951 127 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 127 T C 0.549 175.212 174.700 -0.061 0.000 1.073 127 T CA 0.622 62.695 62.100 -0.046 0.000 1.134 127 T CB 0.085 68.932 68.868 -0.035 0.000 0.884 127 T HN 0.508 nan 8.240 nan 0.000 0.479 128 K N -0.122 120.226 120.400 -0.086 0.000 2.553 128 K HA 0.500 4.820 4.320 -0.000 0.000 0.250 128 K C -1.183 175.329 176.600 -0.148 0.000 0.953 128 K CA -0.875 55.353 56.287 -0.098 0.000 0.800 128 K CB 1.814 34.264 32.500 -0.083 0.000 1.243 128 K HN 0.168 nan 8.250 nan 0.000 0.435 129 c N 3.791 122.299 118.600 -0.154 0.000 2.700 129 c HA 0.253 4.823 4.570 -0.000 0.000 0.397 129 c C -2.007 171.935 174.090 -0.246 0.000 1.301 129 c CA -0.917 55.283 56.329 -0.214 0.000 2.219 129 c CB -0.451 41.958 42.510 -0.168 0.000 2.699 129 c HN 0.639 nan 8.230 nan 0.000 0.669 130 P HA 0.234 nan 4.420 nan 0.000 0.264 130 P C -0.339 176.871 177.300 -0.150 0.000 1.193 130 P CA 0.484 63.374 63.100 -0.350 0.000 0.763 130 P CB 0.159 31.499 31.700 -0.600 0.000 0.810 131 V N 0.000 119.866 119.914 -0.079 0.000 2.409 131 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 131 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 131 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556