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 3pyn_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 2.126 122.635 120.500 0.015 0.000 2.606 3 R HA 0.125 4.465 4.340 -0.000 0.000 0.276 3 R C 0.755 177.073 176.300 0.029 0.000 1.416 3 R CA -0.267 55.844 56.100 0.020 0.000 1.064 3 R CB -0.425 29.885 30.300 0.016 0.000 1.117 3 R HN 0.603 nan 8.270 nan 0.000 0.543 4 I N 1.912 122.504 120.570 0.037 0.000 2.138 4 I HA -0.139 4.031 4.170 -0.000 0.000 0.225 4 I C 1.488 177.638 176.117 0.055 0.000 1.057 4 I CA 0.970 62.300 61.300 0.050 0.000 1.343 4 I CB -1.191 36.847 38.000 0.064 0.000 1.118 4 I HN 0.418 nan 8.210 nan 0.000 0.395 5 A N 0.693 123.553 122.820 0.068 0.000 3.052 5 A HA 0.431 4.751 4.320 -0.000 0.000 0.266 5 A C 1.523 179.140 177.584 0.055 0.000 1.855 5 A CA 0.673 52.754 52.037 0.073 0.000 1.473 5 A CB -1.369 17.689 19.000 0.098 0.000 1.038 5 A HN 0.862 nan 8.150 nan 0.000 0.619 6 G N -0.574 108.251 108.800 0.042 0.000 3.639 6 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.224 6 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.224 6 G C 1.021 175.936 174.900 0.025 0.000 1.339 6 G CA 1.007 46.126 45.100 0.030 0.000 0.933 6 G HN 1.187 nan 8.290 nan 0.000 0.568 7 V N 0.914 120.845 119.914 0.027 0.000 3.305 7 V HA 0.268 4.388 4.120 -0.000 0.000 0.247 7 V C 0.925 177.035 176.094 0.027 0.000 1.426 7 V CA 0.815 63.128 62.300 0.021 0.000 1.162 7 V CB 0.608 32.439 31.823 0.014 0.000 0.961 7 V HN 0.508 nan 8.190 nan 0.000 0.449 8 E N 1.377 121.602 120.200 0.040 0.000 2.414 8 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 8 E C -0.753 175.869 176.600 0.036 0.000 1.000 8 E CA 0.480 56.910 56.400 0.050 0.000 0.914 8 E CB 0.633 30.381 29.700 0.080 0.000 0.948 8 E HN 0.415 nan 8.360 nan 0.000 0.444 9 I N 4.380 124.962 120.570 0.021 0.000 2.796 9 I HA 0.164 4.334 4.170 -0.000 0.000 0.279 9 I C -2.147 173.951 176.117 -0.031 0.000 1.289 9 I CA -1.661 59.640 61.300 0.001 0.000 1.021 9 I CB 1.083 39.081 38.000 -0.003 0.000 1.414 9 I HN 0.261 nan 8.210 nan 0.000 0.562 10 P HA 0.262 nan 4.420 nan 0.000 0.230 10 P C -0.057 177.181 177.300 -0.104 0.000 1.791 10 P CA -0.103 62.924 63.100 -0.122 0.000 1.020 10 P CB 0.029 31.680 31.700 -0.082 0.000 1.977 11 R N 1.386 121.833 120.500 -0.090 0.000 2.583 11 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 11 R C 0.584 176.840 176.300 -0.074 0.000 1.101 11 R CA -0.711 55.352 56.100 -0.061 0.000 1.180 11 R CB 0.159 30.434 30.300 -0.042 0.000 1.128 11 R HN 0.201 nan 8.270 nan 0.000 0.568 12 N N 1.288 119.960 118.700 -0.046 0.000 2.688 12 N HA -0.209 4.531 4.740 -0.000 0.000 0.258 12 N C -0.852 174.630 175.510 -0.047 0.000 1.016 12 N CA 1.262 54.288 53.050 -0.039 0.000 0.747 12 N CB -0.663 37.802 38.487 -0.037 0.000 0.895 12 N HN 0.558 nan 8.380 nan 0.000 0.543 13 K N -0.824 119.552 120.400 -0.040 0.000 2.809 13 K HA 0.212 4.532 4.320 -0.000 0.000 0.293 13 K C -0.853 175.744 176.600 -0.005 0.000 1.061 13 K CA -0.848 55.422 56.287 -0.029 0.000 0.837 13 K CB 1.062 33.524 32.500 -0.064 0.000 1.524 13 K HN -0.037 nan 8.250 nan 0.000 0.370 14 R N 1.329 121.839 120.500 0.017 0.000 2.523 14 R HA -0.045 4.295 4.340 -0.000 0.000 0.281 14 R C 1.373 177.697 176.300 0.039 0.000 0.969 14 R CA 0.675 56.795 56.100 0.032 0.000 1.093 14 R CB -0.197 30.132 30.300 0.048 0.000 0.917 14 R HN 0.575 nan 8.270 nan 0.000 0.408 15 V N 0.373 120.309 119.914 0.038 0.000 2.407 15 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 15 V C 1.838 177.974 176.094 0.069 0.000 1.055 15 V CA 1.994 64.322 62.300 0.046 0.000 1.049 15 V CB -0.554 31.293 31.823 0.041 0.000 0.662 15 V HN 0.703 nan 8.190 nan 0.000 0.455 16 D N 1.328 121.770 120.400 0.069 0.000 2.097 16 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 16 D C 2.060 178.420 176.300 0.099 0.000 0.984 16 D CA 1.864 55.912 54.000 0.080 0.000 0.826 16 D CB -0.958 39.881 40.800 0.065 0.000 0.973 16 D HN 0.418 nan 8.370 nan 0.000 0.460 17 V N 1.356 121.336 119.914 0.110 0.000 2.515 17 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 17 V C 2.848 179.111 176.094 0.282 0.000 1.058 17 V CA 1.494 63.897 62.300 0.172 0.000 1.064 17 V CB -0.980 30.953 31.823 0.183 0.000 0.675 17 V HN 0.368 nan 8.190 nan 0.000 0.461 18 A N -0.052 122.869 122.820 0.169 0.000 1.978 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 18 A C 2.123 179.821 177.584 0.190 0.000 1.170 18 A CA 1.500 53.609 52.037 0.120 0.000 0.636 18 A CB -0.411 18.607 19.000 0.030 0.000 0.810 18 A HN 0.407 nan 8.150 nan 0.000 0.448 19 L N -0.280 121.041 121.223 0.164 0.000 2.313 19 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 19 L C 2.432 179.384 176.870 0.137 0.000 1.119 19 L CA 1.947 56.877 54.840 0.150 0.000 0.809 19 L CB -1.822 40.321 42.059 0.140 0.000 0.933 19 L HN 0.372 nan 8.230 nan 0.000 0.449 20 T N -1.118 113.520 114.554 0.141 0.000 2.788 20 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 20 T C 1.754 176.453 174.700 -0.001 0.000 1.044 20 T CA 1.165 63.282 62.100 0.029 0.000 1.139 20 T CB -0.288 68.558 68.868 -0.036 0.000 0.867 20 T HN 0.197 nan 8.240 nan 0.000 0.454 21 Y N 1.112 121.422 120.300 0.016 0.000 2.352 21 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 21 Y C 1.127 177.055 175.900 0.046 0.000 1.136 21 Y CA -0.396 57.721 58.100 0.028 0.000 1.227 21 Y CB -0.486 37.993 38.460 0.032 0.000 0.991 21 Y HN 0.144 nan 8.280 nan 0.000 0.545 22 I N 0.638 121.324 120.570 0.194 0.000 2.683 22 I HA -0.230 3.940 4.170 -0.000 0.000 0.286 22 I C 0.294 176.478 176.117 0.112 0.000 1.175 22 I CA -0.600 60.790 61.300 0.150 0.000 1.429 22 I CB -0.884 37.194 38.000 0.129 0.000 1.371 22 I HN 0.121 nan 8.210 nan 0.000 0.569 23 Y N 4.915 125.231 120.300 0.027 0.000 2.526 23 Y HA 0.360 4.910 4.550 -0.000 0.000 0.330 23 Y C 1.372 177.254 175.900 -0.030 0.000 1.156 23 Y CA 1.326 59.423 58.100 -0.005 0.000 1.419 23 Y CB 0.677 39.138 38.460 0.002 0.000 1.250 23 Y HN 0.875 nan 8.280 nan 0.000 0.540 24 G N 5.014 113.506 108.800 -0.514 0.000 2.176 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 24 G C -0.449 174.245 174.900 -0.342 0.000 0.979 24 G CA 0.144 45.013 45.100 -0.385 0.000 0.641 24 G HN 0.518 nan 8.290 nan 0.000 0.530 25 I N 0.855 121.283 120.570 -0.237 0.000 2.498 25 I HA 0.728 4.898 4.170 -0.000 0.000 0.290 25 I C 0.827 176.854 176.117 -0.150 0.000 1.032 25 I CA -0.173 61.008 61.300 -0.198 0.000 1.073 25 I CB 0.937 38.917 38.000 -0.033 0.000 1.251 25 I HN 0.222 nan 8.210 nan 0.000 0.426 26 G N 4.112 112.818 108.800 -0.157 0.000 3.247 26 G HA2 0.348 4.308 3.960 -0.000 0.000 0.226 26 G HA3 0.348 4.308 3.960 -0.000 0.000 0.226 26 G C 0.463 175.324 174.900 -0.065 0.000 1.220 26 G CA -0.145 44.883 45.100 -0.119 0.000 0.875 26 G HN 0.459 nan 8.290 nan 0.000 0.606 27 K N -0.391 119.973 120.400 -0.060 0.000 2.057 27 K HA 0.095 4.415 4.320 -0.000 0.000 0.207 27 K C 2.476 179.071 176.600 -0.009 0.000 1.049 27 K CA 2.290 58.562 56.287 -0.025 0.000 0.931 27 K CB -0.629 31.853 32.500 -0.030 0.000 0.714 27 K HN 0.393 nan 8.250 nan 0.000 0.440 28 A N 0.658 123.460 122.820 -0.031 0.000 1.854 28 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 28 A C 2.058 179.658 177.584 0.027 0.000 1.192 28 A CA 1.324 53.355 52.037 -0.009 0.000 0.611 28 A CB -0.428 18.551 19.000 -0.036 0.000 0.832 28 A HN 0.309 nan 8.150 nan 0.000 0.442 29 R N -0.304 120.176 120.500 -0.034 0.000 2.285 29 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 29 R C 2.152 178.575 176.300 0.206 0.000 1.068 29 R CA 0.758 56.885 56.100 0.044 0.000 1.004 29 R CB -0.307 29.769 30.300 -0.374 0.000 0.873 29 R HN 0.537 nan 8.270 nan 0.000 0.467 30 A N 1.513 124.401 122.820 0.113 0.000 1.898 30 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 30 A C 1.781 179.445 177.584 0.133 0.000 1.183 30 A CA 0.995 53.110 52.037 0.130 0.000 0.622 30 A CB -0.030 19.020 19.000 0.083 0.000 0.824 30 A HN 0.166 nan 8.150 nan 0.000 0.444 31 K N -0.152 120.311 120.400 0.106 0.000 2.155 31 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 31 K C 1.983 178.653 176.600 0.117 0.000 1.052 31 K CA 1.047 57.389 56.287 0.091 0.000 0.948 31 K CB -0.037 32.502 32.500 0.065 0.000 0.728 31 K HN 0.485 nan 8.250 nan 0.000 0.448 32 E N 1.536 121.840 120.200 0.174 0.000 2.106 32 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 32 E C 1.843 178.579 176.600 0.225 0.000 0.984 32 E CA 1.224 57.754 56.400 0.216 0.000 0.806 32 E CB 0.031 29.938 29.700 0.344 0.000 0.750 32 E HN 0.276 nan 8.360 nan 0.000 0.458 33 A N 0.913 123.905 122.820 0.287 0.000 2.014 33 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 33 A C 2.339 179.979 177.584 0.093 0.000 1.163 33 A CA 0.728 52.943 52.037 0.297 0.000 0.652 33 A CB -0.395 18.823 19.000 0.365 0.000 0.808 33 A HN 0.281 nan 8.150 nan 0.000 0.449 34 L N -0.996 120.278 121.223 0.085 0.000 2.240 34 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 34 L C 2.065 178.935 176.870 -0.000 0.000 1.106 34 L CA 1.001 55.861 54.840 0.034 0.000 0.793 34 L CB -0.417 41.670 42.059 0.047 0.000 0.927 34 L HN 0.422 nan 8.230 nan 0.000 0.446 35 E N -0.172 120.035 120.200 0.011 0.000 2.478 35 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 35 E C 1.256 177.827 176.600 -0.048 0.000 1.045 35 E CA 0.165 56.561 56.400 -0.007 0.000 0.868 35 E CB 0.345 30.056 29.700 0.019 0.000 0.885 35 E HN 0.210 nan 8.360 nan 0.000 0.505 36 K N 0.284 120.625 120.400 -0.099 0.000 2.358 36 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 36 K C 1.282 177.675 176.600 -0.345 0.000 1.030 36 K CA 0.649 56.800 56.287 -0.225 0.000 1.097 36 K CB 1.148 33.469 32.500 -0.297 0.000 0.862 36 K HN 0.140 nan 8.250 nan 0.000 0.534 37 T N -4.272 110.138 114.554 -0.239 0.000 3.192 37 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 37 T C 0.922 175.560 174.700 -0.103 0.000 0.947 37 T CA 0.296 62.274 62.100 -0.203 0.000 0.916 37 T CB 0.447 69.188 68.868 -0.211 0.000 1.169 37 T HN 0.152 nan 8.240 nan 0.000 0.540 38 G N 2.515 111.269 108.800 -0.077 0.000 2.338 38 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.296 38 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.296 38 G C -0.112 174.772 174.900 -0.027 0.000 1.040 38 G CA 0.118 45.191 45.100 -0.044 0.000 1.004 38 G HN 0.610 nan 8.290 nan 0.000 0.509 39 I N -0.045 120.514 120.570 -0.018 0.000 2.392 39 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 39 I C 0.469 176.590 176.117 0.007 0.000 0.985 39 I CA -1.604 59.694 61.300 -0.003 0.000 1.221 39 I CB 1.478 39.482 38.000 0.007 0.000 1.366 39 I HN 0.181 nan 8.210 nan 0.000 0.467 40 N N 8.035 126.739 118.700 0.007 0.000 2.442 40 N HA 0.206 4.946 4.740 -0.000 0.000 0.265 40 N C -1.872 173.649 175.510 0.018 0.000 1.138 40 N CA -1.489 51.567 53.050 0.011 0.000 0.956 40 N CB 1.197 39.689 38.487 0.008 0.000 1.067 40 N HN 0.238 nan 8.380 nan 0.000 0.474 41 P HA -0.081 nan 4.420 nan 0.000 0.219 41 P C 0.526 177.841 177.300 0.026 0.000 1.146 41 P CA 0.941 64.058 63.100 0.029 0.000 0.808 41 P CB 0.204 31.922 31.700 0.031 0.000 0.779 42 A N -0.417 122.415 122.820 0.020 0.000 1.898 42 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 42 A C 1.271 178.864 177.584 0.015 0.000 1.181 42 A CA 1.504 53.551 52.037 0.017 0.000 0.620 42 A CB -1.906 17.102 19.000 0.013 0.000 0.819 42 A HN 0.323 nan 8.150 nan 0.000 0.442 43 T N -0.238 114.325 114.554 0.014 0.000 2.937 43 T HA 0.334 4.684 4.350 -0.000 0.000 0.316 43 T C 0.280 174.987 174.700 0.012 0.000 1.079 43 T CA -0.545 61.562 62.100 0.011 0.000 1.131 43 T CB 0.450 69.324 68.868 0.009 0.000 1.000 43 T HN 0.310 nan 8.240 nan 0.000 0.549 44 R N 2.101 122.606 120.500 0.008 0.000 2.546 44 R HA 0.349 4.689 4.340 -0.000 0.000 0.266 44 R C 1.490 177.793 176.300 0.004 0.000 1.086 44 R CA -0.878 55.225 56.100 0.005 0.000 1.160 44 R CB 0.279 30.579 30.300 -0.000 0.000 1.138 44 R HN 0.572 nan 8.270 nan 0.000 0.567 45 V N 1.669 121.583 119.914 0.000 0.000 3.041 45 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 45 V C 2.095 178.188 176.094 -0.002 0.000 1.105 45 V CA 1.536 63.837 62.300 0.001 0.000 1.125 45 V CB -0.701 31.119 31.823 -0.004 0.000 0.730 45 V HN 0.712 nan 8.190 nan 0.000 0.479 46 K N 1.971 122.367 120.400 -0.005 0.000 2.439 46 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 46 K C -0.099 176.500 176.600 -0.002 0.000 1.041 46 K CA 1.428 57.712 56.287 -0.006 0.000 0.970 46 K CB -0.146 32.349 32.500 -0.008 0.000 0.773 46 K HN 0.626 nan 8.250 nan 0.000 0.479 47 D N 1.436 121.836 120.400 -0.000 0.000 2.735 47 D HA 0.192 4.832 4.640 -0.000 0.000 0.291 47 D C -0.328 175.973 176.300 0.002 0.000 1.205 47 D CA -0.636 53.365 54.000 0.001 0.000 0.777 47 D CB 0.119 40.919 40.800 0.001 0.000 1.234 47 D HN 0.348 nan 8.370 nan 0.000 0.520 48 L N -2.404 118.820 121.223 0.003 0.000 2.309 48 L HA 0.848 5.188 4.340 -0.000 0.000 0.261 48 L C -0.542 176.330 176.870 0.003 0.000 1.021 48 L CA -0.846 53.997 54.840 0.004 0.000 0.823 48 L CB 2.080 44.144 42.059 0.007 0.000 1.366 48 L HN -0.154 nan 8.230 nan 0.000 0.423 49 T N 0.563 115.118 114.554 0.003 0.000 2.918 49 T HA 0.088 4.438 4.350 -0.000 0.000 0.302 49 T C 0.833 175.535 174.700 0.003 0.000 1.045 49 T CA -0.088 62.014 62.100 0.002 0.000 1.114 49 T CB 1.239 70.107 68.868 -0.001 0.000 0.965 49 T HN 0.762 nan 8.240 nan 0.000 0.540 50 E N 1.616 121.818 120.200 0.003 0.000 2.153 50 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 50 E C 2.266 178.869 176.600 0.005 0.000 0.988 50 E CA 1.211 57.613 56.400 0.004 0.000 0.811 50 E CB -0.381 29.321 29.700 0.003 0.000 0.746 50 E HN 0.702 nan 8.360 nan 0.000 0.466 51 A N 1.158 123.979 122.820 0.002 0.000 1.873 51 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 51 A C 1.951 179.536 177.584 0.002 0.000 1.186 51 A CA 1.496 53.533 52.037 0.001 0.000 0.616 51 A CB -0.427 18.571 19.000 -0.003 0.000 0.823 51 A HN 0.202 nan 8.150 nan 0.000 0.442 52 E N -0.242 119.959 120.200 0.002 0.000 2.204 52 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 52 E C 1.890 178.498 176.600 0.014 0.000 0.990 52 E CA 0.961 57.363 56.400 0.003 0.000 0.821 52 E CB -0.245 29.456 29.700 0.002 0.000 0.750 52 E HN 0.438 nan 8.360 nan 0.000 0.477 53 V N 0.774 120.697 119.914 0.015 0.000 2.223 53 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 53 V C 2.299 178.409 176.094 0.027 0.000 1.045 53 V CA 1.590 63.903 62.300 0.021 0.000 1.000 53 V CB -0.470 31.363 31.823 0.016 0.000 0.635 53 V HN 0.139 nan 8.190 nan 0.000 0.445 54 V N 0.356 120.283 119.914 0.022 0.000 2.594 54 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 54 V C 2.487 178.601 176.094 0.033 0.000 1.069 54 V CA 2.193 64.508 62.300 0.025 0.000 1.082 54 V CB -0.986 30.847 31.823 0.017 0.000 0.680 54 V HN 0.509 nan 8.190 nan 0.000 0.469 55 R N 0.057 120.572 120.500 0.025 0.000 2.075 55 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 55 R C 2.414 178.745 176.300 0.051 0.000 1.140 55 R CA 1.740 57.852 56.100 0.020 0.000 0.928 55 R CB -0.431 29.866 30.300 -0.005 0.000 0.834 55 R HN 0.403 nan 8.270 nan 0.000 0.429 56 L N 1.357 122.612 121.223 0.052 0.000 2.093 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 56 L C 2.550 179.505 176.870 0.142 0.000 1.085 56 L CA 1.624 56.524 54.840 0.101 0.000 0.755 56 L CB -0.891 41.213 42.059 0.075 0.000 0.904 56 L HN 0.361 nan 8.230 nan 0.000 0.435 57 R N -0.230 120.326 120.500 0.093 0.000 2.070 57 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 57 R C 2.142 178.486 176.300 0.073 0.000 1.138 57 R CA 1.505 57.653 56.100 0.080 0.000 0.936 57 R CB -0.259 30.074 30.300 0.056 0.000 0.839 57 R HN 0.272 nan 8.270 nan 0.000 0.429 58 E N 0.056 120.296 120.200 0.066 0.000 2.110 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 58 E C 1.691 178.319 176.600 0.045 0.000 0.988 58 E CA 1.130 57.558 56.400 0.047 0.000 0.804 58 E CB -0.446 29.279 29.700 0.042 0.000 0.745 58 E HN 0.367 nan 8.360 nan 0.000 0.458 59 Y N 1.228 121.500 120.300 -0.047 0.000 2.006 59 Y HA -0.282 4.268 4.550 -0.000 0.000 0.266 59 Y C 2.338 178.150 175.900 -0.146 0.000 1.133 59 Y CA 2.166 60.209 58.100 -0.095 0.000 1.098 59 Y CB -0.830 37.575 38.460 -0.092 0.000 0.969 59 Y HN -0.150 nan 8.280 nan 0.000 0.482 60 V N 1.264 120.959 119.914 -0.364 0.000 2.469 60 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 60 V C 2.426 178.402 176.094 -0.197 0.000 1.064 60 V CA 2.213 64.259 62.300 -0.424 0.000 1.066 60 V CB -0.889 30.966 31.823 0.053 0.000 0.667 60 V HN 0.576 nan 8.190 nan 0.000 0.461 61 E N 0.722 120.879 120.200 -0.072 0.000 2.038 61 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 61 E C 2.067 178.644 176.600 -0.039 0.000 1.000 61 E CA 1.858 58.255 56.400 -0.004 0.000 0.803 61 E CB -0.165 29.544 29.700 0.016 0.000 0.750 61 E HN 0.596 nan 8.360 nan 0.000 0.448 62 N N -0.569 118.075 118.700 -0.094 0.000 2.416 62 N HA -0.041 4.699 4.740 -0.000 0.000 0.177 62 N C 1.267 176.684 175.510 -0.154 0.000 1.036 62 N CA 1.159 54.156 53.050 -0.087 0.000 0.901 62 N CB -0.029 38.421 38.487 -0.063 0.000 0.976 62 N HN 0.087 nan 8.380 nan 0.000 0.444 63 T N 0.003 114.352 114.554 -0.342 0.000 2.472 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.249 63 T C 0.336 174.882 174.700 -0.255 0.000 1.205 63 T CA 1.775 63.574 62.100 -0.501 0.000 1.268 63 T CB -0.437 67.734 68.868 -1.163 0.000 0.872 63 T HN 0.406 nan 8.240 nan 0.000 0.393 64 W N 2.793 124.012 121.300 -0.135 0.000 2.497 64 W HA 0.619 5.279 4.660 -0.000 0.000 0.359 64 W C -0.187 176.302 176.519 -0.049 0.000 1.131 64 W CA -2.264 55.034 57.345 -0.078 0.000 1.280 64 W CB 0.024 29.440 29.460 -0.074 0.000 1.319 64 W HN 0.202 nan 8.180 nan 0.000 0.626 65 K N 1.980 122.534 120.400 0.256 0.000 2.440 65 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 65 K C -0.105 176.572 176.600 0.128 0.000 0.980 65 K CA -0.158 56.216 56.287 0.145 0.000 0.953 65 K CB 0.431 32.983 32.500 0.087 0.000 0.925 65 K HN 0.905 nan 8.250 nan 0.000 0.497 66 L N -3.430 117.870 121.223 0.127 0.000 3.176 66 L HA 0.462 4.802 4.340 -0.000 0.000 0.294 66 L C -0.888 176.100 176.870 0.196 0.000 0.981 66 L CA -1.277 53.653 54.840 0.150 0.000 1.015 66 L CB 0.755 42.903 42.059 0.148 0.000 1.591 66 L HN 0.854 nan 8.230 nan 0.000 0.371 67 E N -0.088 120.285 120.200 0.288 0.000 4.986 67 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 67 E C 0.862 177.451 176.600 -0.018 0.000 1.463 67 E CA 2.121 58.609 56.400 0.146 0.000 2.419 67 E CB -1.344 28.401 29.700 0.074 0.000 2.049 67 E HN 1.211 nan 8.360 nan 0.000 0.476 68 G N 0.174 108.897 108.800 -0.127 0.000 2.462 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 68 G C 1.086 175.945 174.900 -0.070 0.000 1.121 68 G CA 1.482 46.480 45.100 -0.171 0.000 0.758 68 G HN 0.615 nan 8.290 nan 0.000 0.559 69 E N 0.107 120.301 120.200 -0.009 0.000 2.204 69 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 69 E C 2.346 178.972 176.600 0.043 0.000 0.989 69 E CA 0.560 56.969 56.400 0.016 0.000 0.824 69 E CB -0.346 29.370 29.700 0.026 0.000 0.756 69 E HN 0.472 nan 8.360 nan 0.000 0.477 70 L N 0.882 122.159 121.223 0.090 0.000 2.027 70 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 70 L C 2.901 179.858 176.870 0.145 0.000 1.074 70 L CA 1.322 56.245 54.840 0.138 0.000 0.745 70 L CB -0.124 42.074 42.059 0.231 0.000 0.898 70 L HN 0.045 nan 8.230 nan 0.000 0.433 71 R N -0.117 120.466 120.500 0.138 0.000 2.120 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 71 R C 2.157 178.469 176.300 0.020 0.000 1.123 71 R CA 1.333 57.475 56.100 0.070 0.000 0.975 71 R CB -0.283 29.916 30.300 -0.169 0.000 0.866 71 R HN 0.551 nan 8.270 nan 0.000 0.446 72 A N 0.442 123.263 122.820 0.001 0.000 1.930 72 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 72 A C 2.012 179.600 177.584 0.006 0.000 1.175 72 A CA 1.569 53.603 52.037 -0.004 0.000 0.627 72 A CB -0.502 18.494 19.000 -0.008 0.000 0.815 72 A HN 0.565 nan 8.150 nan 0.000 0.443 73 E N -0.050 120.162 120.200 0.019 0.000 2.106 73 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 73 E C 1.837 178.443 176.600 0.011 0.000 0.984 73 E CA 1.246 57.655 56.400 0.015 0.000 0.806 73 E CB -0.101 29.613 29.700 0.023 0.000 0.750 73 E HN 0.339 nan 8.360 nan 0.000 0.458 74 V N 1.394 121.323 119.914 0.025 0.000 2.287 74 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 74 V C 2.484 178.573 176.094 -0.008 0.000 1.053 74 V CA 1.998 64.309 62.300 0.019 0.000 1.027 74 V CB -0.835 31.021 31.823 0.055 0.000 0.646 74 V HN 0.426 nan 8.190 nan 0.000 0.447 75 A N -0.361 122.456 122.820 -0.005 0.000 2.014 75 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 75 A C 2.383 179.948 177.584 -0.032 0.000 1.163 75 A CA 1.589 53.613 52.037 -0.023 0.000 0.652 75 A CB -0.580 18.411 19.000 -0.013 0.000 0.808 75 A HN 0.552 nan 8.150 nan 0.000 0.449 76 A N 0.803 123.610 122.820 -0.021 0.000 1.877 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 76 A C 1.924 179.490 177.584 -0.031 0.000 1.186 76 A CA 1.683 53.708 52.037 -0.021 0.000 0.620 76 A CB -0.618 18.376 19.000 -0.010 0.000 0.822 76 A HN 0.546 nan 8.150 nan 0.000 0.443 77 N N 0.154 118.833 118.700 -0.035 0.000 2.223 77 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 77 N C 1.645 177.109 175.510 -0.076 0.000 1.016 77 N CA 1.546 54.569 53.050 -0.045 0.000 0.863 77 N CB -0.395 38.068 38.487 -0.039 0.000 0.983 77 N HN 0.594 nan 8.380 nan 0.000 0.429 78 I N 1.299 121.804 120.570 -0.108 0.000 2.439 78 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 78 I C 1.880 177.933 176.117 -0.106 0.000 1.139 78 I CA 0.879 62.076 61.300 -0.173 0.000 1.438 78 I CB -0.131 37.730 38.000 -0.231 0.000 1.085 78 I HN 0.047 nan 8.210 nan 0.000 0.427 79 K N 0.641 121.001 120.400 -0.066 0.000 2.209 79 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 79 K C 2.238 178.817 176.600 -0.036 0.000 1.048 79 K CA 1.015 57.276 56.287 -0.042 0.000 0.940 79 K CB -0.179 32.304 32.500 -0.029 0.000 0.729 79 K HN 0.263 nan 8.250 nan 0.000 0.451 80 R N 1.278 121.755 120.500 -0.039 0.000 2.075 80 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 80 R C 2.009 178.292 176.300 -0.028 0.000 1.114 80 R CA 0.768 56.852 56.100 -0.027 0.000 0.972 80 R CB -0.072 30.214 30.300 -0.024 0.000 0.869 80 R HN 0.103 nan 8.270 nan 0.000 0.437 81 L N 0.694 121.890 121.223 -0.045 0.000 2.456 81 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 81 L C 2.499 179.352 176.870 -0.028 0.000 1.148 81 L CA 0.717 55.535 54.840 -0.037 0.000 0.825 81 L CB -0.257 41.762 42.059 -0.068 0.000 0.937 81 L HN 0.385 nan 8.230 nan 0.000 0.450 82 M N 0.333 119.912 119.600 -0.035 0.000 2.552 82 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 82 M C 1.745 178.035 176.300 -0.016 0.000 1.159 82 M CA 1.262 56.547 55.300 -0.024 0.000 1.176 82 M CB 0.006 32.588 32.600 -0.029 0.000 1.327 82 M HN 0.216 nan 8.290 nan 0.000 0.481 83 D N 0.674 121.065 120.400 -0.015 0.000 2.263 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 83 D C 1.544 177.840 176.300 -0.006 0.000 0.971 83 D CA 1.321 55.315 54.000 -0.010 0.000 0.867 83 D CB -0.401 40.393 40.800 -0.009 0.000 0.929 83 D HN 0.521 nan 8.370 nan 0.000 0.492 84 I N -0.781 119.786 120.570 -0.005 0.000 3.366 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.267 84 I C 0.965 177.082 176.117 0.000 0.000 1.149 84 I CA 1.290 62.590 61.300 0.001 0.000 1.436 84 I CB 0.669 38.672 38.000 0.006 0.000 1.379 84 I HN 0.198 nan 8.210 nan 0.000 0.460 85 G N 1.979 110.779 108.800 0.000 0.000 3.035 85 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 85 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 85 G C 0.135 175.042 174.900 0.011 0.000 1.063 85 G CA -0.312 44.785 45.100 -0.005 0.000 1.109 85 G HN 0.839 nan 8.290 nan 0.000 0.563 86 C N -0.758 118.562 119.300 0.032 0.000 2.580 86 C HA 0.642 5.102 4.460 -0.000 0.000 0.371 86 C C 1.664 176.712 174.990 0.096 0.000 1.308 86 C CA -0.648 58.418 59.018 0.080 0.000 2.428 86 C CB 0.163 27.948 27.740 0.076 0.000 2.529 86 C HN 0.531 nan 8.230 nan 0.000 0.657 87 Y N 0.742 121.055 120.300 0.023 0.000 2.384 87 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 87 Y C 2.760 178.686 175.900 0.044 0.000 1.152 87 Y CA 2.056 60.172 58.100 0.027 0.000 1.258 87 Y CB -0.293 38.178 38.460 0.018 0.000 0.979 87 Y HN 0.711 nan 8.280 nan 0.000 0.549 88 R N -1.427 119.183 120.500 0.183 0.000 2.090 88 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 88 R C 2.610 179.037 176.300 0.211 0.000 1.110 88 R CA 1.046 57.249 56.100 0.171 0.000 0.973 88 R CB -0.738 29.644 30.300 0.137 0.000 0.869 88 R HN 0.340 nan 8.270 nan 0.000 0.440 89 G N 1.076 109.948 108.800 0.120 0.000 2.394 89 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 89 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 89 G C 1.389 176.349 174.900 0.100 0.000 1.165 89 G CA 0.238 45.395 45.100 0.094 0.000 0.784 89 G HN 0.105 nan 8.290 nan 0.000 0.535 90 L N 0.297 121.529 121.223 0.015 0.000 2.362 90 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 90 L C 2.922 179.776 176.870 -0.026 0.000 1.134 90 L CA 0.329 55.145 54.840 -0.041 0.000 0.807 90 L CB -0.228 41.739 42.059 -0.153 0.000 0.927 90 L HN 0.098 nan 8.230 nan 0.000 0.447 91 R N -0.651 119.855 120.500 0.010 0.000 2.119 91 R HA -0.075 4.265 4.340 -0.000 0.000 0.222 91 R C 1.928 178.178 176.300 -0.083 0.000 1.088 91 R CA 1.060 57.136 56.100 -0.040 0.000 0.984 91 R CB -0.679 29.591 30.300 -0.051 0.000 0.884 91 R HN 0.439 nan 8.270 nan 0.000 0.447 92 H N -0.058 119.003 119.070 -0.015 0.000 2.470 92 H HA 0.083 4.639 4.556 -0.000 0.000 0.289 92 H C 2.030 177.349 175.328 -0.016 0.000 1.033 92 H CA 0.869 56.910 56.048 -0.011 0.000 1.331 92 H CB 0.169 29.927 29.762 -0.006 0.000 1.414 92 H HN -0.077 nan 8.280 nan 0.000 0.545 93 R N 0.448 121.000 120.500 0.086 0.000 2.075 93 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 93 R C 2.204 178.509 176.300 0.008 0.000 1.140 93 R CA 1.379 57.499 56.100 0.033 0.000 0.928 93 R CB -0.225 30.079 30.300 0.006 0.000 0.834 93 R HN 0.163 nan 8.270 nan 0.000 0.429 94 R N -0.987 119.506 120.500 -0.011 0.000 2.276 94 R HA 0.000 4.340 4.340 -0.000 0.000 0.203 94 R C 0.340 176.625 176.300 -0.024 0.000 1.017 94 R CA 0.950 57.037 56.100 -0.020 0.000 1.010 94 R CB 0.266 30.549 30.300 -0.030 0.000 0.900 94 R HN 0.511 nan 8.270 nan 0.000 0.469 95 G N 0.189 108.969 108.800 -0.033 0.000 2.175 95 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 95 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 95 G C 0.055 174.908 174.900 -0.079 0.000 0.982 95 G CA 0.061 45.131 45.100 -0.050 0.000 0.641 95 G HN 0.180 nan 8.290 nan 0.000 0.527 96 L N 2.053 123.230 121.223 -0.077 0.000 2.476 96 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 96 L C -1.066 175.734 176.870 -0.116 0.000 1.224 96 L CA -1.644 53.152 54.840 -0.074 0.000 0.821 96 L CB 0.084 42.112 42.059 -0.051 0.000 1.101 96 L HN 0.016 nan 8.230 nan 0.000 0.488 97 P HA 0.024 nan 4.420 nan 0.000 0.274 97 P C 0.340 177.595 177.300 -0.074 0.000 1.231 97 P CA -0.276 62.770 63.100 -0.089 0.000 0.790 97 P CB 1.040 32.712 31.700 -0.047 0.000 0.951 98 V N 1.797 121.668 119.914 -0.073 0.000 3.541 98 V HA 0.016 4.136 4.120 -0.000 0.000 0.267 98 V C 1.870 177.978 176.094 0.024 0.000 1.213 98 V CA 1.218 63.514 62.300 -0.007 0.000 1.149 98 V CB -1.264 30.578 31.823 0.033 0.000 0.822 98 V HN 0.419 nan 8.190 nan 0.000 0.462 99 R N 0.771 121.274 120.500 0.007 0.000 2.317 99 R HA 0.323 4.663 4.340 -0.000 0.000 0.208 99 R C 1.729 178.038 176.300 0.016 0.000 0.914 99 R CA 0.399 56.505 56.100 0.011 0.000 1.060 99 R CB -0.398 29.903 30.300 0.001 0.000 1.015 99 R HN 0.455 nan 8.270 nan 0.000 0.498 100 G N 1.396 110.209 108.800 0.023 0.000 2.258 100 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.274 100 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.274 100 G C 0.013 174.922 174.900 0.015 0.000 1.021 100 G CA 0.694 45.812 45.100 0.030 0.000 0.798 100 G HN 0.394 nan 8.290 nan 0.000 0.507 101 Q N -0.831 118.972 119.800 0.005 0.000 2.631 101 Q HA 0.325 4.665 4.340 -0.000 0.000 0.184 101 Q C 0.926 176.926 176.000 0.000 0.000 1.157 101 Q CA -0.329 55.475 55.803 0.000 0.000 1.241 101 Q CB 0.283 29.018 28.738 -0.005 0.000 1.343 101 Q HN 0.246 nan 8.270 nan 0.000 0.671 102 R N 2.065 122.564 120.500 -0.002 0.000 2.435 102 R HA -0.019 4.321 4.340 -0.000 0.000 0.325 102 R C 0.770 177.067 176.300 -0.004 0.000 1.149 102 R CA 0.479 56.577 56.100 -0.002 0.000 0.995 102 R CB -0.423 29.875 30.300 -0.003 0.000 1.008 102 R HN 0.785 nan 8.270 nan 0.000 0.470 103 T N -1.321 113.232 114.554 -0.002 0.000 3.051 103 T HA -0.009 4.341 4.350 -0.000 0.000 0.255 103 T C 1.712 176.410 174.700 -0.003 0.000 1.085 103 T CA -0.080 62.017 62.100 -0.004 0.000 1.109 103 T CB 0.194 69.061 68.868 -0.003 0.000 0.921 103 T HN 0.426 nan 8.240 nan 0.000 0.488 104 R N 1.963 122.463 120.500 -0.001 0.000 2.148 104 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 104 R C 1.618 177.917 176.300 -0.002 0.000 1.103 104 R CA 1.700 57.799 56.100 -0.001 0.000 0.983 104 R CB -0.332 29.968 30.300 0.000 0.000 0.874 104 R HN 0.670 nan 8.270 nan 0.000 0.451 105 T N -1.548 113.004 114.554 -0.003 0.000 2.847 105 T HA 0.150 4.500 4.350 -0.000 0.000 0.237 105 T C 0.992 175.689 174.700 -0.005 0.000 1.049 105 T CA -0.312 61.786 62.100 -0.004 0.000 1.107 105 T CB -0.432 68.433 68.868 -0.004 0.000 2.638 105 T HN 0.201 nan 8.240 nan 0.000 0.487 106 N N 2.037 120.734 118.700 -0.006 0.000 2.097 106 N HA 0.159 4.899 4.740 -0.000 0.000 0.235 106 N C 1.243 176.747 175.510 -0.010 0.000 1.252 106 N CA 0.707 53.752 53.050 -0.007 0.000 0.944 106 N CB -1.088 37.395 38.487 -0.007 0.000 1.005 106 N HN 1.541 nan 8.380 nan 0.000 0.399 107 A N -2.026 120.787 122.820 -0.011 0.000 3.194 107 A HA -0.157 4.163 4.320 -0.000 0.000 0.235 107 A C 1.229 178.803 177.584 -0.016 0.000 1.339 107 A CA 0.886 52.914 52.037 -0.015 0.000 0.930 107 A CB -2.055 16.936 19.000 -0.016 0.000 1.101 107 A HN 0.496 nan 8.150 nan 0.000 0.713 108 R N -0.112 120.380 120.500 -0.013 0.000 2.241 108 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 108 R C 2.080 178.371 176.300 -0.014 0.000 1.101 108 R CA 1.892 57.984 56.100 -0.012 0.000 0.995 108 R CB -0.870 29.424 30.300 -0.009 0.000 0.870 108 R HN 0.697 nan 8.270 nan 0.000 0.463 109 T N -0.139 114.406 114.554 -0.015 0.000 2.803 109 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 109 T C 1.549 176.238 174.700 -0.018 0.000 1.052 109 T CA 1.357 63.447 62.100 -0.015 0.000 1.136 109 T CB -0.040 68.819 68.868 -0.016 0.000 0.864 109 T HN 0.295 nan 8.240 nan 0.000 0.467 110 R N 0.067 120.552 120.500 -0.025 0.000 2.250 110 R HA 0.213 4.553 4.340 -0.000 0.000 0.194 110 R C 1.984 178.268 176.300 -0.026 0.000 0.927 110 R CA 0.268 56.349 56.100 -0.032 0.000 1.052 110 R CB 0.239 30.507 30.300 -0.053 0.000 1.055 110 R HN 0.251 nan 8.270 nan 0.000 0.537 111 K N 0.641 121.027 120.400 -0.023 0.000 2.487 111 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 111 K C 0.724 177.316 176.600 -0.013 0.000 1.027 111 K CA 0.429 56.705 56.287 -0.018 0.000 1.054 111 K CB 0.543 33.033 32.500 -0.017 0.000 0.824 111 K HN 0.260 nan 8.250 nan 0.000 0.510 112 G N 2.409 111.202 108.800 -0.012 0.000 2.693 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 112 G C -2.556 172.340 174.900 -0.007 0.000 1.354 112 G CA -0.785 44.310 45.100 -0.008 0.000 0.873 112 G HN 0.046 nan 8.290 nan 0.000 0.562 113 P HA 0.232 nan 4.420 nan 0.000 0.271 113 P C -0.181 177.116 177.300 -0.005 0.000 1.244 113 P CA -0.096 63.001 63.100 -0.005 0.000 0.793 113 P CB 0.330 32.028 31.700 -0.003 0.000 0.984 114 R N 1.156 121.653 120.500 -0.005 0.000 2.291 114 R HA 0.121 4.461 4.340 -0.000 0.000 0.333 114 R C 0.078 176.375 176.300 -0.004 0.000 1.082 114 R CA -0.181 55.916 56.100 -0.005 0.000 0.948 114 R CB -0.151 30.147 30.300 -0.004 0.000 1.009 114 R HN 0.274 nan 8.270 nan 0.000 0.460 115 K N 2.265 122.662 120.400 -0.004 0.000 2.111 115 K HA 0.053 4.373 4.320 -0.000 0.000 0.249 115 K C 0.875 177.473 176.600 -0.004 0.000 1.157 115 K CA 0.036 56.321 56.287 -0.004 0.000 1.048 115 K CB 0.450 32.948 32.500 -0.004 0.000 1.498 115 K HN 0.430 nan 8.250 nan 0.000 0.344 116 T N 0.205 114.757 114.554 -0.003 0.000 2.544 116 T HA -0.192 4.158 4.350 -0.000 0.000 0.264 116 T C 0.768 175.466 174.700 -0.003 0.000 1.096 116 T CA 1.368 63.466 62.100 -0.003 0.000 1.181 116 T CB -0.325 68.542 68.868 -0.002 0.000 0.864 116 T HN 0.364 nan 8.240 nan 0.000 0.415 117 V N 0.000 119.912 119.914 -0.003 0.000 2.409 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 117 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 117 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556