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 1n9m_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GATFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 16 G C 0.000 174.743 174.900 -0.261 0.000 0.946 16 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 17 I N 1.953 122.248 120.570 -0.458 0.000 2.584 17 I HA 0.060 4.232 4.170 0.004 0.000 0.255 17 I C 1.045 177.118 176.117 -0.074 0.000 1.145 17 I CA 0.838 61.934 61.300 -0.339 0.000 1.462 17 I CB -0.121 37.493 38.000 -0.643 0.000 1.102 17 I HN -0.044 nan 8.210 nan 0.000 0.433 18 T N 2.099 116.547 114.554 -0.176 0.000 2.867 18 T HA 0.420 4.772 4.350 0.004 0.000 0.297 18 T C 0.300 174.918 174.700 -0.137 0.000 0.989 18 T CA 0.697 62.700 62.100 -0.161 0.000 1.159 18 T CB 0.577 69.345 68.868 -0.165 0.000 0.928 18 T HN 0.654 nan 8.240 nan 0.000 0.538 19 G N 2.493 111.185 108.800 -0.180 0.000 2.352 19 G HA2 0.303 4.266 3.960 0.004 0.000 0.283 19 G HA3 0.303 4.266 3.960 0.004 0.000 0.283 19 G C -1.023 173.647 174.900 -0.384 0.000 1.308 19 G CA -0.965 43.956 45.100 -0.299 0.000 0.892 19 G HN 0.621 nan 8.290 nan 0.000 0.504 20 T N 0.774 115.037 114.554 -0.484 0.000 2.771 20 T HA 0.615 4.967 4.350 0.004 0.000 0.281 20 T C -1.108 173.206 174.700 -0.643 0.000 0.982 20 T CA 0.175 61.995 62.100 -0.465 0.000 0.978 20 T CB 0.761 69.428 68.868 -0.335 0.000 0.930 20 T HN 0.446 nan 8.240 nan 0.000 0.447 21 W N 2.072 123.046 121.300 -0.543 0.000 2.781 21 W HA 0.669 5.331 4.660 0.003 0.000 0.345 21 W C -1.104 175.154 176.519 -0.434 0.000 1.085 21 W CA -0.926 56.235 57.345 -0.306 0.000 1.198 21 W CB 1.155 30.615 29.460 0.001 0.000 1.423 21 W HN 0.563 nan 8.180 nan 0.000 0.532 22 Y N 1.799 122.392 120.300 0.489 0.000 2.512 22 Y HA 0.393 4.945 4.550 0.004 0.000 0.348 22 Y C 0.326 176.365 175.900 0.233 0.000 0.990 22 Y CA -1.313 56.974 58.100 0.312 0.000 1.033 22 Y CB 1.422 39.974 38.460 0.152 0.000 1.259 22 Y HN 0.445 nan 8.280 nan 0.000 0.461 23 N N 0.198 118.980 118.700 0.137 0.000 2.741 23 N HA 0.122 4.865 4.740 0.004 0.000 0.310 23 N C 0.500 175.998 175.510 -0.020 0.000 1.295 23 N CA -0.837 52.099 53.050 -0.190 0.000 0.893 23 N CB 0.465 38.540 38.487 -0.687 0.000 1.247 23 N HN 0.633 nan 8.380 nan 0.000 0.596 24 Q N -0.409 119.369 119.800 -0.037 0.000 2.488 24 Q HA 0.050 4.393 4.340 0.004 0.000 0.211 24 Q C 0.410 176.428 176.000 0.030 0.000 0.967 24 Q CA 1.134 56.948 55.803 0.019 0.000 0.926 24 Q CB -0.407 28.348 28.738 0.029 0.000 0.992 24 Q HN 0.728 nan 8.270 nan 0.000 0.506 25 L N -0.205 121.038 121.223 0.034 0.000 2.728 25 L HA 0.337 4.679 4.340 0.004 0.000 0.238 25 L C 0.822 177.732 176.870 0.065 0.000 1.143 25 L CA 0.280 55.151 54.840 0.051 0.000 0.937 25 L CB 0.272 42.373 42.059 0.068 0.000 1.225 25 L HN 0.414 nan 8.230 nan 0.000 0.507 26 G N 0.327 109.173 108.800 0.076 0.000 2.159 26 G HA2 -0.285 3.678 3.960 0.004 0.000 0.256 26 G HA3 -0.285 3.678 3.960 0.004 0.000 0.256 26 G C 0.463 175.443 174.900 0.134 0.000 0.977 26 G CA 0.125 45.281 45.100 0.094 0.000 0.652 26 G HN 0.485 nan 8.290 nan 0.000 0.531 27 A N -0.287 122.614 122.820 0.134 0.000 2.406 27 A HA 0.669 4.992 4.320 0.004 0.000 0.243 27 A C 0.651 178.296 177.584 0.101 0.000 1.082 27 A CA 1.207 53.293 52.037 0.083 0.000 0.786 27 A CB 0.450 19.484 19.000 0.057 0.000 1.029 27 A HN 0.845 nan 8.150 nan 0.000 0.495 28 T N 2.131 116.660 114.554 -0.041 0.000 2.791 28 T HA 0.458 4.811 4.350 0.004 0.000 0.288 28 T C -1.137 173.440 174.700 -0.204 0.000 0.999 28 T CA 0.062 62.114 62.100 -0.080 0.000 0.952 28 T CB 0.255 69.130 68.868 0.012 0.000 0.938 28 T HN 0.461 nan 8.240 nan 0.000 0.444 29 F N 5.574 125.308 119.950 -0.359 0.000 2.382 29 F HA 0.591 5.121 4.527 0.005 0.000 0.361 29 F C -1.035 174.611 175.800 -0.256 0.000 1.109 29 F CA -2.150 55.629 58.000 -0.368 0.000 1.031 29 F CB 0.210 38.977 39.000 -0.389 0.000 1.234 29 F HN 0.433 nan 8.300 nan 0.000 0.445 30 I N 7.457 127.846 120.570 -0.302 0.000 2.330 30 I HA 0.497 4.670 4.170 0.004 0.000 0.289 30 I C -0.867 174.970 176.117 -0.467 0.000 1.001 30 I CA -0.962 60.123 61.300 -0.359 0.000 1.193 30 I CB 1.459 39.346 38.000 -0.188 0.000 1.345 30 I HN 0.361 nan 8.210 nan 0.000 0.461 31 V N 5.308 124.884 119.914 -0.562 0.000 3.012 31 V HA 0.556 4.678 4.120 0.004 0.000 0.307 31 V C -0.689 175.193 176.094 -0.354 0.000 1.166 31 V CA -0.006 61.964 62.300 -0.549 0.000 0.974 31 V CB 2.852 34.067 31.823 -1.013 0.000 1.040 31 V HN 0.764 nan 8.190 nan 0.000 0.428 32 T N 5.211 119.607 114.554 -0.263 0.000 2.812 32 T HA 0.756 5.109 4.350 0.004 0.000 0.282 32 T C -0.369 174.223 174.700 -0.180 0.000 0.990 32 T CA 0.048 62.032 62.100 -0.193 0.000 0.960 32 T CB 1.475 70.265 68.868 -0.130 0.000 0.948 32 T HN 1.139 nan 8.240 nan 0.000 0.438 33 A N 2.599 125.295 122.820 -0.207 0.000 2.260 33 A HA 0.780 5.103 4.320 0.004 0.000 0.314 33 A C 0.686 178.262 177.584 -0.014 0.000 1.257 33 A CA -0.622 51.292 52.037 -0.204 0.000 0.871 33 A CB 0.412 19.039 19.000 -0.622 0.000 1.166 33 A HN 0.939 nan 8.150 nan 0.000 0.522 34 G N 0.272 109.144 108.800 0.120 0.000 2.504 34 G HA2 0.493 4.456 3.960 0.004 0.000 0.288 34 G HA3 0.493 4.456 3.960 0.004 0.000 0.288 34 G C 0.887 175.879 174.900 0.154 0.000 1.182 34 G CA 0.061 45.220 45.100 0.099 0.000 0.894 34 G HN 1.369 nan 8.290 nan 0.000 0.521 35 A N -0.237 122.630 122.820 0.079 0.000 2.248 35 A HA 0.111 4.433 4.320 0.004 0.000 0.210 35 A C 1.335 178.930 177.584 0.018 0.000 1.174 35 A CA 1.583 53.659 52.037 0.065 0.000 0.750 35 A CB -0.307 18.712 19.000 0.032 0.000 0.780 35 A HN 0.652 nan 8.150 nan 0.000 0.478 36 D N -3.660 116.742 120.400 0.003 0.000 2.449 36 D HA 0.370 5.013 4.640 0.004 0.000 0.210 36 D C 1.042 177.267 176.300 -0.125 0.000 1.094 36 D CA 0.691 54.663 54.000 -0.047 0.000 0.846 36 D CB 0.269 41.060 40.800 -0.016 0.000 1.003 36 D HN 0.426 nan 8.370 nan 0.000 0.504 37 G N -0.194 108.489 108.800 -0.194 0.000 2.168 37 G HA2 0.001 3.963 3.960 0.004 0.000 0.197 37 G HA3 0.001 3.963 3.960 0.004 0.000 0.197 37 G C 0.294 175.160 174.900 -0.057 0.000 0.997 37 G CA -0.279 44.557 45.100 -0.440 0.000 0.658 37 G HN 0.668 nan 8.290 nan 0.000 0.513 38 A N -0.030 122.857 122.820 0.113 0.000 2.316 38 A HA 0.843 5.165 4.320 0.004 0.000 0.284 38 A C -0.415 177.288 177.584 0.199 0.000 1.115 38 A CA -0.181 51.938 52.037 0.137 0.000 0.812 38 A CB 1.042 20.084 19.000 0.071 0.000 1.064 38 A HN 0.806 nan 8.150 nan 0.000 0.489 39 L N 1.445 122.748 121.223 0.134 0.000 2.341 39 L HA 0.690 5.032 4.340 0.004 0.000 0.278 39 L C -0.021 176.852 176.870 0.006 0.000 1.005 39 L CA 0.427 55.290 54.840 0.039 0.000 0.818 39 L CB 1.923 44.018 42.059 0.060 0.000 1.259 39 L HN 0.794 nan 8.230 nan 0.000 0.418 40 T N 1.653 116.174 114.554 -0.054 0.000 2.933 40 T HA 0.906 5.259 4.350 0.004 0.000 0.305 40 T C -0.182 174.462 174.700 -0.093 0.000 1.092 40 T CA -0.346 61.726 62.100 -0.046 0.000 1.008 40 T CB 2.131 70.979 68.868 -0.033 0.000 1.102 40 T HN 0.922 nan 8.240 nan 0.000 0.469 41 G N 1.228 109.990 108.800 -0.063 0.000 2.404 41 G HA2 0.529 4.492 3.960 0.004 0.000 0.253 41 G HA3 0.529 4.492 3.960 0.004 0.000 0.253 41 G C -1.079 173.809 174.900 -0.021 0.000 1.253 41 G CA -0.018 45.031 45.100 -0.086 0.000 0.917 41 G HN 1.099 nan 8.290 nan 0.000 0.480 42 T N -2.579 111.970 114.554 -0.008 0.000 2.900 42 T HA 0.704 5.056 4.350 0.004 0.000 0.295 42 T C -1.600 173.202 174.700 0.169 0.000 1.044 42 T CA -0.600 61.546 62.100 0.077 0.000 0.995 42 T CB 2.387 71.286 68.868 0.050 0.000 1.072 42 T HN 1.055 nan 8.240 nan 0.000 0.473 43 Y N 0.806 121.180 120.300 0.123 0.000 2.409 43 Y HA 0.606 5.158 4.550 0.003 0.000 0.343 43 Y C -0.300 175.778 175.900 0.295 0.000 0.973 43 Y CA -0.816 57.389 58.100 0.176 0.000 1.064 43 Y CB 1.923 40.441 38.460 0.098 0.000 1.207 43 Y HN 0.973 nan 8.280 nan 0.000 0.452 44 E N 3.782 124.093 120.200 0.185 0.000 2.218 44 E HA 0.397 4.749 4.350 0.004 0.000 0.263 44 E C -1.578 175.206 176.600 0.307 0.000 0.879 44 E CA -0.581 56.022 56.400 0.337 0.000 0.762 44 E CB 1.420 31.237 29.700 0.194 0.000 1.166 44 E HN 0.524 nan 8.360 nan 0.000 0.415 45 S N 2.804 118.798 115.700 0.491 0.000 2.541 45 S HA 0.550 5.022 4.470 0.004 0.000 0.283 45 S C 0.504 175.216 174.600 0.186 0.000 1.196 45 S CA 0.111 58.529 58.200 0.363 0.000 1.062 45 S CB 1.396 64.768 63.200 0.288 0.000 1.009 45 S HN 0.643 nan 8.310 nan 0.000 0.502 46 A N 3.721 126.617 122.820 0.127 0.000 2.238 46 A HA 0.413 4.735 4.320 0.004 0.000 0.210 46 A C 0.667 178.270 177.584 0.031 0.000 1.179 46 A CA 0.533 52.614 52.037 0.074 0.000 0.827 46 A CB -0.339 18.701 19.000 0.068 0.000 0.856 46 A HN 1.174 nan 8.150 nan 0.000 0.488 47 V N -4.886 115.030 119.914 0.004 0.000 3.074 47 V HA 0.906 5.029 4.120 0.004 0.000 0.314 47 V C 0.397 176.413 176.094 -0.130 0.000 1.117 47 V CA -0.304 61.967 62.300 -0.049 0.000 1.014 47 V CB 0.704 32.501 31.823 -0.044 0.000 1.057 47 V HN 1.808 nan 8.190 nan 0.000 0.438 48 G N 2.148 110.865 108.800 -0.138 0.000 2.681 48 G HA2 -0.226 3.736 3.960 0.004 0.000 0.220 48 G HA3 -0.226 3.736 3.960 0.004 0.000 0.220 48 G C -0.264 174.522 174.900 -0.190 0.000 1.353 48 G CA 0.232 45.211 45.100 -0.203 0.000 0.872 48 G HN 1.695 nan 8.290 nan 0.000 0.557 49 N N 1.494 120.053 118.700 -0.236 0.000 3.124 49 N HA 0.590 5.333 4.740 0.004 0.000 0.284 49 N C 0.045 175.468 175.510 -0.146 0.000 1.209 49 N CA 1.023 53.980 53.050 -0.155 0.000 1.149 49 N CB -0.471 37.933 38.487 -0.139 0.000 1.434 49 N HN 1.511 nan 8.380 nan 0.000 0.529 50 A N 1.963 124.745 122.820 -0.062 0.000 2.566 50 A HA 0.637 4.960 4.320 0.004 0.000 0.297 50 A C -1.293 176.420 177.584 0.215 0.000 1.059 50 A CA -0.850 51.245 52.037 0.097 0.000 0.691 50 A CB 1.139 20.052 19.000 -0.144 0.000 1.282 50 A HN 0.536 nan 8.150 nan 0.000 0.401 51 E N 1.214 121.640 120.200 0.377 0.000 2.352 51 E HA 0.668 5.020 4.350 0.004 0.000 0.280 51 E C -0.088 176.612 176.600 0.166 0.000 0.930 51 E CA -0.174 56.339 56.400 0.189 0.000 0.765 51 E CB 1.581 31.293 29.700 0.021 0.000 1.219 51 E HN 1.952 nan 8.360 nan 0.000 0.434 52 S N 0.942 116.691 115.700 0.081 0.000 3.387 52 S HA -0.238 4.234 4.470 0.004 0.000 0.633 52 S C -0.418 174.252 174.600 0.118 0.000 2.641 52 S CA 0.816 59.048 58.200 0.052 0.000 2.931 52 S CB -0.336 62.854 63.200 -0.017 0.000 0.327 52 S HN 0.730 nan 8.310 nan 0.000 1.716 53 R N 0.010 120.533 120.500 0.038 0.000 2.486 53 R HA 0.625 4.968 4.340 0.004 0.000 0.286 53 R C -1.199 175.015 176.300 -0.143 0.000 0.999 53 R CA -0.270 55.874 56.100 0.074 0.000 0.993 53 R CB 0.731 31.071 30.300 0.067 0.000 1.084 53 R HN 0.481 nan 8.270 nan 0.000 0.487 54 Y N -0.097 120.289 120.300 0.143 0.000 2.462 54 Y HA 0.271 4.824 4.550 0.005 0.000 0.346 54 Y C 0.022 175.938 175.900 0.028 0.000 0.976 54 Y CA -1.019 57.121 58.100 0.066 0.000 1.044 54 Y CB 1.604 40.051 38.460 -0.021 0.000 1.230 54 Y HN 0.185 nan 8.280 nan 0.000 0.455 55 V N 4.954 124.944 119.914 0.126 0.000 2.637 55 V HA 0.185 4.307 4.120 0.004 0.000 0.296 55 V C -0.115 176.019 176.094 0.066 0.000 1.046 55 V CA -0.112 62.231 62.300 0.072 0.000 1.066 55 V CB 0.317 32.164 31.823 0.041 0.000 0.968 55 V HN 0.595 nan 8.190 nan 0.000 0.483 56 L N 3.219 124.485 121.223 0.072 0.000 2.333 56 L HA 1.032 5.375 4.340 0.004 0.000 0.263 56 L C -0.437 176.482 176.870 0.082 0.000 1.014 56 L CA -0.227 54.671 54.840 0.097 0.000 0.820 56 L CB 2.421 44.569 42.059 0.147 0.000 1.352 56 L HN 0.528 nan 8.230 nan 0.000 0.421 57 T N 0.095 114.723 114.554 0.124 0.000 2.982 57 T HA 0.856 5.209 4.350 0.004 0.000 0.321 57 T C -0.549 174.258 174.700 0.179 0.000 1.229 57 T CA 0.185 62.352 62.100 0.111 0.000 1.044 57 T CB 1.388 70.300 68.868 0.073 0.000 1.184 57 T HN 1.347 nan 8.240 nan 0.000 0.477 58 G N 2.767 111.672 108.800 0.175 0.000 2.650 58 G HA2 0.720 4.682 3.960 0.004 0.000 0.310 58 G HA3 0.720 4.682 3.960 0.004 0.000 0.310 58 G C -1.920 173.085 174.900 0.174 0.000 1.270 58 G CA -0.750 44.477 45.100 0.212 0.000 0.810 58 G HN 0.713 nan 8.290 nan 0.000 0.493 59 R N -0.984 119.633 120.500 0.195 0.000 2.771 59 R HA 0.579 4.921 4.340 0.004 0.000 0.274 59 R C -1.664 174.782 176.300 0.244 0.000 0.987 59 R CA -0.637 55.564 56.100 0.168 0.000 0.908 59 R CB 1.755 32.105 30.300 0.084 0.000 1.213 59 R HN 0.855 nan 8.270 nan 0.000 0.468 60 Y N -2.054 118.273 120.300 0.045 0.000 2.588 60 Y HA 0.438 4.991 4.550 0.004 0.000 0.343 60 Y C -0.737 175.181 175.900 0.030 0.000 1.065 60 Y CA -1.575 56.551 58.100 0.042 0.000 1.038 60 Y CB 1.138 39.608 38.460 0.016 0.000 1.297 60 Y HN 0.434 nan 8.280 nan 0.000 0.467 61 D N 1.492 121.900 120.400 0.013 0.000 2.342 61 D HA 0.111 4.753 4.640 0.004 0.000 0.260 61 D C 0.686 176.904 176.300 -0.136 0.000 1.278 61 D CA 0.500 54.454 54.000 -0.077 0.000 0.910 61 D CB 0.890 41.714 40.800 0.041 0.000 1.079 61 D HN 0.688 nan 8.370 nan 0.000 0.496 62 S N 2.310 117.806 115.700 -0.340 0.000 2.603 62 S HA 0.215 4.688 4.470 0.004 0.000 0.220 62 S C 0.808 175.391 174.600 -0.028 0.000 0.967 62 S CA -0.122 57.950 58.200 -0.213 0.000 0.920 62 S CB 0.296 63.312 63.200 -0.305 0.000 0.773 62 S HN 0.463 nan 8.310 nan 0.000 0.529 63 A N 2.769 125.579 122.820 -0.016 0.000 3.216 63 A HA 0.595 4.917 4.320 0.004 0.000 0.321 63 A C -2.420 175.185 177.584 0.034 0.000 1.042 63 A CA -1.354 50.694 52.037 0.017 0.000 0.838 63 A CB 0.453 19.454 19.000 0.002 0.000 1.136 63 A HN 0.365 nan 8.150 nan 0.000 0.483 64 P HA 0.409 nan 4.420 nan 0.000 0.274 64 P C 0.376 177.711 177.300 0.058 0.000 1.260 64 P CA -0.048 63.096 63.100 0.072 0.000 0.793 64 P CB 0.757 32.522 31.700 0.109 0.000 1.048 65 A N 0.427 123.280 122.820 0.055 0.000 2.366 65 A HA 0.352 4.675 4.320 0.004 0.000 0.249 65 A C 1.126 178.739 177.584 0.049 0.000 1.084 65 A CA 0.278 52.342 52.037 0.045 0.000 0.794 65 A CB -0.549 18.475 19.000 0.040 0.000 1.034 65 A HN 0.640 nan 8.150 nan 0.000 0.491 66 T N -2.086 112.492 114.554 0.040 0.000 3.214 66 T HA 0.184 4.537 4.350 0.004 0.000 0.264 66 T C 0.036 174.757 174.700 0.036 0.000 1.012 66 T CA 0.462 62.586 62.100 0.040 0.000 0.901 66 T CB -0.255 68.634 68.868 0.034 0.000 1.070 66 T HN 0.670 nan 8.240 nan 0.000 0.561 67 D N 0.278 120.699 120.400 0.035 0.000 2.368 67 D HA 0.288 4.931 4.640 0.004 0.000 0.218 67 D C 1.556 177.874 176.300 0.030 0.000 1.112 67 D CA 0.144 54.162 54.000 0.029 0.000 0.834 67 D CB -0.362 40.454 40.800 0.026 0.000 0.953 67 D HN 0.495 nan 8.370 nan 0.000 0.505 68 G N -0.461 108.361 108.800 0.036 0.000 2.179 68 G HA2 -0.236 3.726 3.960 0.004 0.000 0.220 68 G HA3 -0.236 3.726 3.960 0.004 0.000 0.220 68 G C 0.316 175.238 174.900 0.037 0.000 0.990 68 G CA 0.047 45.168 45.100 0.034 0.000 0.646 68 G HN 0.371 nan 8.290 nan 0.000 0.517 69 S N 0.567 116.293 115.700 0.043 0.000 2.585 69 S HA 0.568 5.040 4.470 0.004 0.000 0.273 69 S C 1.211 175.848 174.600 0.062 0.000 1.339 69 S CA 0.231 58.459 58.200 0.047 0.000 1.028 69 S CB 1.190 64.418 63.200 0.048 0.000 0.906 69 S HN 1.206 nan 8.310 nan 0.000 0.528 70 G N 0.943 109.781 108.800 0.063 0.000 2.653 70 G HA2 0.379 4.342 3.960 0.004 0.000 0.265 70 G HA3 0.379 4.342 3.960 0.004 0.000 0.265 70 G C -0.628 174.350 174.900 0.130 0.000 1.237 70 G CA -0.446 44.707 45.100 0.087 0.000 0.946 70 G HN 0.587 nan 8.290 nan 0.000 0.522 71 T N 0.801 115.472 114.554 0.196 0.000 2.743 71 T HA 0.552 4.904 4.350 0.004 0.000 0.292 71 T C 0.594 175.415 174.700 0.202 0.000 0.972 71 T CA -0.008 62.221 62.100 0.215 0.000 0.967 71 T CB 1.114 70.157 68.868 0.292 0.000 0.926 71 T HN 0.813 nan 8.240 nan 0.000 0.459 72 A N 3.951 126.866 122.820 0.159 0.000 2.462 72 A HA 0.660 4.982 4.320 0.004 0.000 0.243 72 A C -0.142 177.554 177.584 0.186 0.000 1.076 72 A CA -0.221 51.905 52.037 0.148 0.000 0.773 72 A CB -0.320 18.742 19.000 0.105 0.000 1.010 72 A HN 0.849 nan 8.150 nan 0.000 0.493 73 L N -1.186 120.152 121.223 0.191 0.000 2.892 73 L HA 1.014 5.357 4.340 0.004 0.000 0.269 73 L C -0.201 176.805 176.870 0.227 0.000 1.058 73 L CA 0.049 55.031 54.840 0.238 0.000 0.923 73 L CB 1.141 43.365 42.059 0.275 0.000 1.518 73 L HN 1.357 nan 8.230 nan 0.000 0.402 74 G N -1.416 107.554 108.800 0.283 0.000 2.632 74 G HA2 0.656 4.618 3.960 0.004 0.000 0.292 74 G HA3 0.656 4.618 3.960 0.004 0.000 0.292 74 G C -2.497 172.639 174.900 0.393 0.000 1.465 74 G CA -0.011 45.228 45.100 0.232 0.000 0.824 74 G HN 1.654 nan 8.290 nan 0.000 0.509 75 W N -0.651 120.713 121.300 0.107 0.000 3.066 75 W HA 0.781 5.444 4.660 0.004 0.000 0.330 75 W C -1.212 175.398 176.519 0.152 0.000 1.253 75 W CA -1.193 56.203 57.345 0.085 0.000 1.187 75 W CB 0.986 30.457 29.460 0.019 0.000 1.434 75 W HN 0.623 nan 8.180 nan 0.000 0.572 76 T N 1.864 116.579 114.554 0.269 0.000 2.876 76 T HA 0.630 4.983 4.350 0.004 0.000 0.289 76 T C -1.451 173.317 174.700 0.113 0.000 1.014 76 T CA -0.631 61.541 62.100 0.120 0.000 0.986 76 T CB 1.883 70.781 68.868 0.051 0.000 1.021 76 T HN 0.455 nan 8.240 nan 0.000 0.458 77 V N 2.103 121.984 119.914 -0.054 0.000 2.540 77 V HA 0.771 4.894 4.120 0.004 0.000 0.302 77 V C -0.110 175.663 176.094 -0.535 0.000 1.035 77 V CA -0.949 61.138 62.300 -0.355 0.000 0.873 77 V CB 1.686 33.052 31.823 -0.761 0.000 0.992 77 V HN 1.102 nan 8.190 nan 0.000 0.428 78 A N 3.815 126.416 122.820 -0.364 0.000 2.274 78 A HA 0.564 4.886 4.320 0.004 0.000 0.309 78 A C -0.572 176.865 177.584 -0.245 0.000 1.226 78 A CA -0.445 51.447 52.037 -0.242 0.000 0.853 78 A CB 0.241 19.210 19.000 -0.051 0.000 1.146 78 A HN 0.954 nan 8.150 nan 0.000 0.518 79 W N 2.644 123.918 121.300 -0.044 0.000 2.666 79 W HA 0.276 4.940 4.660 0.007 0.000 0.445 79 W C 0.841 177.442 176.519 0.136 0.000 0.693 79 W CA -0.002 57.258 57.345 -0.141 0.000 2.192 79 W CB 0.184 29.485 29.460 -0.265 0.000 1.086 79 W HN 0.605 nan 8.180 nan 0.000 0.747 80 K N 2.678 123.307 120.400 0.382 0.000 2.345 80 K HA 0.291 4.614 4.320 0.004 0.000 0.255 80 K C -0.283 176.480 176.600 0.272 0.000 0.934 80 K CA -0.469 56.002 56.287 0.308 0.000 0.801 80 K CB 0.862 33.454 32.500 0.153 0.000 1.137 80 K HN 0.153 nan 8.250 nan 0.000 0.424 81 N N 1.530 120.313 118.700 0.140 0.000 3.418 81 N HA 0.101 4.844 4.740 0.004 0.000 0.316 81 N C -0.247 175.216 175.510 -0.079 0.000 1.601 81 N CA -0.723 52.292 53.050 -0.060 0.000 0.805 81 N CB 0.020 38.301 38.487 -0.343 0.000 1.873 81 N HN 0.608 nan 8.380 nan 0.000 0.615 82 N N -1.753 116.827 118.700 -0.201 0.000 2.520 82 N HA -0.012 4.730 4.740 0.004 0.000 0.185 82 N C 0.049 175.370 175.510 -0.314 0.000 1.068 82 N CA 0.783 53.658 53.050 -0.291 0.000 0.911 82 N CB -0.077 38.134 38.487 -0.460 0.000 0.961 82 N HN 0.368 nan 8.380 nan 0.000 0.446 83 Y N -0.323 119.958 120.300 -0.032 0.000 2.498 83 Y HA 0.329 4.882 4.550 0.005 0.000 0.259 83 Y C 0.711 176.625 175.900 0.024 0.000 1.086 83 Y CA -0.085 58.012 58.100 -0.005 0.000 1.287 83 Y CB 0.680 39.135 38.460 -0.009 0.000 1.146 83 Y HN -0.161 nan 8.280 nan 0.000 0.523 84 R N 0.188 120.800 120.500 0.187 0.000 2.664 84 R HA 0.313 4.656 4.340 0.004 0.000 0.266 84 R C -2.155 174.226 176.300 0.135 0.000 1.046 84 R CA -0.651 55.544 56.100 0.159 0.000 0.885 84 R CB 1.154 31.581 30.300 0.212 0.000 1.254 84 R HN -0.071 nan 8.270 nan 0.000 0.465 85 N N 1.628 120.344 118.700 0.026 0.000 2.504 85 N HA 0.358 5.101 4.740 0.004 0.000 0.280 85 N C -0.614 174.745 175.510 -0.253 0.000 1.052 85 N CA -0.088 52.912 53.050 -0.083 0.000 0.887 85 N CB 2.119 40.486 38.487 -0.199 0.000 1.323 85 N HN 0.677 nan 8.380 nan 0.000 0.509 86 A N 2.293 125.054 122.820 -0.098 0.000 2.251 86 A HA 0.099 4.421 4.320 0.004 0.000 0.209 86 A C 0.016 177.562 177.584 -0.063 0.000 1.187 86 A CA 0.215 52.190 52.037 -0.104 0.000 0.823 86 A CB -0.550 18.412 19.000 -0.063 0.000 0.846 86 A HN 0.812 nan 8.150 nan 0.000 0.486 87 H N 0.269 119.391 119.070 0.088 0.000 2.677 87 H HA -0.144 4.415 4.556 0.004 0.000 0.321 87 H C 0.127 175.489 175.328 0.056 0.000 1.171 87 H CA 0.832 56.918 56.048 0.063 0.000 1.139 87 H CB -2.123 27.660 29.762 0.034 0.000 1.515 87 H HN 0.846 nan 8.280 nan 0.000 0.423 88 S N -1.730 114.079 115.700 0.182 0.000 2.588 88 S HA 0.915 5.387 4.470 0.004 0.000 0.269 88 S C -0.811 173.942 174.600 0.255 0.000 1.157 88 S CA -0.452 57.848 58.200 0.165 0.000 0.824 88 S CB 3.066 66.320 63.200 0.089 0.000 1.126 88 S HN 1.001 nan 8.310 nan 0.000 0.464 89 A N 0.798 123.734 122.820 0.194 0.000 2.488 89 A HA 0.804 5.127 4.320 0.004 0.000 0.298 89 A C -0.600 177.009 177.584 0.043 0.000 1.044 89 A CA -0.701 51.395 52.037 0.098 0.000 0.693 89 A CB 1.641 20.635 19.000 -0.009 0.000 1.272 89 A HN 0.846 nan 8.150 nan 0.000 0.402 90 T N 2.237 116.765 114.554 -0.044 0.000 2.824 90 T HA 0.664 5.017 4.350 0.004 0.000 0.280 90 T C 0.142 174.593 174.700 -0.414 0.000 0.995 90 T CA -0.028 61.881 62.100 -0.318 0.000 1.009 90 T CB 1.214 69.682 68.868 -0.667 0.000 0.955 90 T HN 0.974 nan 8.240 nan 0.000 0.452 91 T N 0.570 114.888 114.554 -0.393 0.000 2.797 91 T HA 0.570 4.922 4.350 0.004 0.000 0.279 91 T C -0.793 173.666 174.700 -0.402 0.000 0.991 91 T CA -0.900 61.027 62.100 -0.289 0.000 0.979 91 T CB 0.983 69.767 68.868 -0.140 0.000 0.943 91 T HN 0.551 nan 8.240 nan 0.000 0.444 92 W N 1.764 122.688 121.300 -0.626 0.000 2.478 92 W HA 0.557 5.219 4.660 0.003 0.000 0.318 92 W C 0.088 176.311 176.519 -0.494 0.000 1.062 92 W CA -0.914 56.036 57.345 -0.657 0.000 1.210 92 W CB 2.148 30.810 29.460 -1.330 0.000 1.325 92 W HN 0.642 nan 8.180 nan 0.000 0.496 93 S N 1.806 117.482 115.700 -0.039 0.000 2.519 93 S HA 0.852 5.324 4.470 0.004 0.000 0.309 93 S C -0.020 174.619 174.600 0.065 0.000 1.100 93 S CA -0.059 58.146 58.200 0.009 0.000 1.059 93 S CB 1.194 64.397 63.200 0.003 0.000 1.008 93 S HN 0.751 nan 8.310 nan 0.000 0.478 94 G N 2.766 111.627 108.800 0.101 0.000 2.450 94 G HA2 0.524 4.487 3.960 0.004 0.000 0.273 94 G HA3 0.524 4.487 3.960 0.004 0.000 0.273 94 G C -2.146 172.842 174.900 0.146 0.000 1.221 94 G CA -0.683 44.495 45.100 0.130 0.000 0.900 94 G HN 0.824 nan 8.290 nan 0.000 0.483 95 Q N -1.151 118.741 119.800 0.154 0.000 2.309 95 Q HA 0.559 4.902 4.340 0.004 0.000 0.273 95 Q C -1.907 174.196 176.000 0.172 0.000 1.040 95 Q CA -1.033 54.866 55.803 0.159 0.000 0.834 95 Q CB 2.555 31.366 28.738 0.122 0.000 1.345 95 Q HN 0.723 nan 8.270 nan 0.000 0.414 96 Y N 2.222 122.559 120.300 0.061 0.000 2.402 96 Y HA 0.434 4.987 4.550 0.004 0.000 0.333 96 Y C -1.246 174.701 175.900 0.078 0.000 1.076 96 Y CA -0.233 57.890 58.100 0.038 0.000 1.299 96 Y CB 1.015 39.478 38.460 0.006 0.000 1.197 96 Y HN 0.501 nan 8.280 nan 0.000 0.517 97 V N 7.943 127.578 119.914 -0.465 0.000 2.334 97 V HA 0.458 4.580 4.120 0.004 0.000 0.281 97 V C 0.767 176.473 176.094 -0.648 0.000 1.016 97 V CA -0.390 61.679 62.300 -0.384 0.000 0.832 97 V CB 0.755 32.498 31.823 -0.135 0.000 0.999 97 V HN 1.069 nan 8.190 nan 0.000 0.439 98 G N 2.863 111.344 108.800 -0.532 0.000 2.611 98 G HA2 0.662 4.625 3.960 0.004 0.000 0.273 98 G HA3 0.662 4.625 3.960 0.004 0.000 0.273 98 G C 0.289 175.136 174.900 -0.088 0.000 1.305 98 G CA 0.358 45.293 45.100 -0.275 0.000 1.010 98 G HN 1.528 nan 8.290 nan 0.000 0.509 99 G N -2.829 105.975 108.800 0.006 0.000 2.343 99 G HA2 0.449 4.411 3.960 0.004 0.000 0.465 99 G HA3 0.449 4.411 3.960 0.004 0.000 0.465 99 G C 0.710 175.627 174.900 0.028 0.000 1.282 99 G CA 0.383 45.492 45.100 0.016 0.000 0.996 99 G HN 1.601 nan 8.290 nan 0.000 0.521 100 A N -0.833 122.002 122.820 0.024 0.000 2.067 100 A HA 0.375 4.697 4.320 0.004 0.000 0.219 100 A C 1.251 178.851 177.584 0.027 0.000 1.158 100 A CA 2.554 54.605 52.037 0.024 0.000 0.661 100 A CB -0.086 18.925 19.000 0.019 0.000 0.801 100 A HN 1.181 nan 8.150 nan 0.000 0.452 101 E N 0.007 120.225 120.200 0.031 0.000 2.916 101 E HA 0.563 4.916 4.350 0.004 0.000 0.217 101 E C -0.223 176.416 176.600 0.065 0.000 1.100 101 E CA -0.122 56.306 56.400 0.046 0.000 0.891 101 E CB -0.089 29.639 29.700 0.046 0.000 1.311 101 E HN 0.386 nan 8.360 nan 0.000 0.421 102 A N 3.566 126.434 122.820 0.081 0.000 2.531 102 A HA 0.492 4.815 4.320 0.004 0.000 0.236 102 A C 0.033 177.775 177.584 0.262 0.000 1.062 102 A CA 0.173 52.278 52.037 0.114 0.000 0.760 102 A CB 0.349 19.482 19.000 0.223 0.000 0.995 102 A HN 0.583 nan 8.150 nan 0.000 0.501 103 R N 0.576 121.190 120.500 0.189 0.000 2.740 103 R HA 0.624 4.967 4.340 0.004 0.000 0.273 103 R C -1.589 174.801 176.300 0.149 0.000 0.998 103 R CA -0.689 55.574 56.100 0.272 0.000 0.900 103 R CB 1.998 32.400 30.300 0.170 0.000 1.223 103 R HN 0.653 nan 8.270 nan 0.000 0.466 104 I N 2.016 122.691 120.570 0.174 0.000 2.410 104 I HA 0.285 4.458 4.170 0.004 0.000 0.286 104 I C -0.778 175.510 176.117 0.285 0.000 1.009 104 I CA -0.833 60.536 61.300 0.114 0.000 1.111 104 I CB 1.746 39.666 38.000 -0.134 0.000 1.262 104 I HN 0.313 nan 8.210 nan 0.000 0.443 105 N N 5.018 123.853 118.700 0.225 0.000 2.424 105 N HA 0.488 5.231 4.740 0.004 0.000 0.271 105 N C -0.448 175.210 175.510 0.246 0.000 0.985 105 N CA -0.308 52.882 53.050 0.233 0.000 0.921 105 N CB 2.116 40.692 38.487 0.149 0.000 1.149 105 N HN 0.657 nan 8.380 nan 0.000 0.492 106 T N -1.049 113.692 114.554 0.312 0.000 2.901 106 T HA 0.562 4.914 4.350 0.004 0.000 0.293 106 T C -0.569 174.278 174.700 0.245 0.000 1.084 106 T CA -0.843 61.438 62.100 0.302 0.000 1.008 106 T CB 2.082 71.235 68.868 0.474 0.000 1.170 106 T HN 0.300 nan 8.240 nan 0.000 0.509 107 Q N 0.626 120.513 119.800 0.144 0.000 2.387 107 Q HA 0.626 4.969 4.340 0.004 0.000 0.273 107 Q C -1.211 174.774 176.000 -0.025 0.000 1.089 107 Q CA -1.021 54.780 55.803 -0.005 0.000 0.824 107 Q CB 2.610 31.308 28.738 -0.067 0.000 1.367 107 Q HN 0.852 nan 8.270 nan 0.000 0.443 108 W N 1.368 122.564 121.300 -0.173 0.000 3.083 108 W HA 0.705 5.366 4.660 0.002 0.000 0.333 108 W C -2.158 174.171 176.519 -0.317 0.000 1.217 108 W CA -1.006 56.097 57.345 -0.402 0.000 1.170 108 W CB 0.717 29.674 29.460 -0.838 0.000 1.437 108 W HN 0.436 nan 8.180 nan 0.000 0.557 109 L N 3.876 125.136 121.223 0.061 0.000 2.372 109 L HA 0.380 4.723 4.340 0.004 0.000 0.274 109 L C -0.848 176.049 176.870 0.045 0.000 0.988 109 L CA -0.959 53.907 54.840 0.043 0.000 0.833 109 L CB 1.753 43.787 42.059 -0.042 0.000 1.236 109 L HN 0.270 nan 8.230 nan 0.000 0.410 110 L N 3.507 124.804 121.223 0.125 0.000 2.295 110 L HA 0.532 4.874 4.340 0.004 0.000 0.281 110 L C -0.316 176.553 176.870 -0.001 0.000 1.018 110 L CA 0.261 55.105 54.840 0.007 0.000 0.841 110 L CB 1.395 43.434 42.059 -0.033 0.000 1.218 110 L HN 0.444 nan 8.230 nan 0.000 0.424 111 T N 3.277 117.824 114.554 -0.012 0.000 2.767 111 T HA 0.533 4.886 4.350 0.004 0.000 0.284 111 T C 0.013 174.711 174.700 -0.002 0.000 0.973 111 T CA -0.353 61.738 62.100 -0.014 0.000 0.996 111 T CB 0.937 69.797 68.868 -0.013 0.000 0.927 111 T HN 0.657 nan 8.240 nan 0.000 0.456 112 S N 1.747 117.436 115.700 -0.020 0.000 2.525 112 S HA 0.621 5.094 4.470 0.004 0.000 0.290 112 S C 0.842 175.440 174.600 -0.003 0.000 1.152 112 S CA -0.942 57.256 58.200 -0.004 0.000 1.072 112 S CB 1.361 64.544 63.200 -0.029 0.000 1.027 112 S HN 0.903 nan 8.310 nan 0.000 0.500 113 G N 1.891 110.705 108.800 0.024 0.000 2.398 113 G HA2 0.446 4.408 3.960 0.004 0.000 0.246 113 G HA3 0.446 4.408 3.960 0.004 0.000 0.246 113 G C 0.069 174.954 174.900 -0.025 0.000 1.289 113 G CA -0.172 44.927 45.100 -0.001 0.000 0.869 113 G HN 0.737 nan 8.290 nan 0.000 0.543 114 T N -1.340 113.191 114.554 -0.037 0.000 2.883 114 T HA 0.689 5.042 4.350 0.004 0.000 0.296 114 T C 0.431 175.110 174.700 -0.034 0.000 1.117 114 T CA -0.188 61.884 62.100 -0.047 0.000 1.006 114 T CB 1.330 70.153 68.868 -0.075 0.000 1.191 114 T HN 0.870 nan 8.240 nan 0.000 0.508 115 T N -0.430 114.107 114.554 -0.028 0.000 2.795 115 T HA 0.180 4.533 4.350 0.004 0.000 0.314 115 T C 1.384 176.085 174.700 0.002 0.000 1.069 115 T CA 0.082 62.175 62.100 -0.011 0.000 1.071 115 T CB 0.372 69.239 68.868 -0.001 0.000 0.988 115 T HN 0.881 nan 8.240 nan 0.000 0.543 116 E N 1.003 121.211 120.200 0.014 0.000 2.204 116 E HA -0.083 4.270 4.350 0.004 0.000 0.194 116 E C 2.188 178.825 176.600 0.062 0.000 0.989 116 E CA 0.878 57.297 56.400 0.031 0.000 0.824 116 E CB -0.505 29.212 29.700 0.028 0.000 0.756 116 E HN 0.763 nan 8.360 nan 0.000 0.477 117 A N 1.844 124.703 122.820 0.065 0.000 2.015 117 A HA -0.111 4.212 4.320 0.004 0.000 0.219 117 A C 1.608 179.296 177.584 0.174 0.000 1.163 117 A CA 1.121 53.225 52.037 0.113 0.000 0.646 117 A CB -0.245 18.807 19.000 0.087 0.000 0.806 117 A HN 0.136 nan 8.150 nan 0.000 0.448 118 N N -0.365 118.376 118.700 0.068 0.000 2.235 118 N HA 0.261 5.003 4.740 0.004 0.000 0.209 118 N C 1.249 176.641 175.510 -0.197 0.000 1.122 118 N CA 0.719 53.729 53.050 -0.066 0.000 0.845 118 N CB 0.231 38.648 38.487 -0.118 0.000 1.004 118 N HN 0.418 nan 8.380 nan 0.000 0.499 119 A N 0.857 123.665 122.820 -0.020 0.000 2.070 119 A HA -0.110 4.212 4.320 0.004 0.000 0.220 119 A C 1.850 179.416 177.584 -0.030 0.000 1.159 119 A CA 0.643 52.663 52.037 -0.029 0.000 0.656 119 A CB -0.792 18.231 19.000 0.038 0.000 0.800 119 A HN 0.612 nan 8.150 nan 0.000 0.453 120 W N 1.095 122.391 121.300 -0.007 0.000 2.465 120 W HA -0.046 4.615 4.660 0.001 0.000 0.268 120 W C 0.786 177.300 176.519 -0.009 0.000 1.242 120 W CA 1.113 58.453 57.345 -0.008 0.000 1.248 120 W CB -0.501 28.954 29.460 -0.009 0.000 1.118 120 W HN 0.492 nan 8.180 nan 0.000 0.587 121 K N 1.506 121.329 120.400 -0.962 0.000 2.576 121 K HA 0.231 4.554 4.320 0.004 0.000 0.209 121 K C 1.267 177.618 176.600 -0.417 0.000 1.049 121 K CA 0.596 56.381 56.287 -0.837 0.000 1.140 121 K CB -0.103 31.600 32.500 -1.328 0.000 0.871 121 K HN -0.029 nan 8.250 nan 0.000 0.479 122 S N -0.320 115.227 115.700 -0.255 0.000 2.496 122 S HA -0.008 4.464 4.470 0.004 0.000 0.224 122 S C 0.455 174.995 174.600 -0.100 0.000 0.996 122 S CA 0.021 58.129 58.200 -0.154 0.000 0.927 122 S CB -0.116 63.026 63.200 -0.098 0.000 0.774 122 S HN 0.213 nan 8.310 nan 0.000 0.524 123 T N 2.363 116.866 114.554 -0.085 0.000 2.840 123 T HA 0.582 4.934 4.350 0.004 0.000 0.287 123 T C -0.691 173.988 174.700 -0.034 0.000 0.991 123 T CA -0.598 61.476 62.100 -0.044 0.000 0.964 123 T CB 1.531 70.380 68.868 -0.032 0.000 0.954 123 T HN 0.168 nan 8.240 nan 0.000 0.438 124 L N 2.777 124.004 121.223 0.007 0.000 2.357 124 L HA 0.775 5.117 4.340 0.004 0.000 0.273 124 L C -0.086 176.773 176.870 -0.018 0.000 1.080 124 L CA -0.927 53.931 54.840 0.030 0.000 0.803 124 L CB 1.467 43.606 42.059 0.134 0.000 1.174 124 L HN 0.333 nan 8.230 nan 0.000 0.443 125 V N 1.716 121.495 119.914 -0.225 0.000 2.680 125 V HA 0.974 5.096 4.120 0.004 0.000 0.309 125 V C -0.116 175.391 176.094 -0.979 0.000 1.052 125 V CA 0.167 62.164 62.300 -0.504 0.000 0.908 125 V CB 1.664 33.307 31.823 -0.301 0.000 1.001 125 V HN 0.860 nan 8.190 nan 0.000 0.431 126 G N 4.121 111.884 108.800 -1.727 0.000 2.634 126 G HA2 0.684 4.647 3.960 0.004 0.000 0.309 126 G HA3 0.684 4.647 3.960 0.004 0.000 0.309 126 G C -1.602 172.576 174.900 -1.204 0.000 1.299 126 G CA -0.259 43.900 45.100 -1.568 0.000 0.798 126 G HN 1.439 nan 8.290 nan 0.000 0.490 127 H N -1.332 117.385 119.070 -0.588 0.000 2.947 127 H HA 0.738 5.295 4.556 0.001 0.000 0.354 127 H C -2.022 173.430 175.328 0.207 0.000 1.085 127 H CA -0.965 54.993 56.048 -0.150 0.000 1.253 127 H CB 2.386 32.091 29.762 -0.094 0.000 1.757 127 H HN 0.271 nan 8.280 nan 0.000 0.523 128 D N 2.301 122.963 120.400 0.436 0.000 2.498 128 D HA 0.371 5.013 4.640 0.004 0.000 0.247 128 D C -0.554 175.881 176.300 0.224 0.000 1.070 128 D CA -0.506 53.682 54.000 0.315 0.000 0.842 128 D CB 2.280 43.328 40.800 0.413 0.000 1.361 128 D HN 0.636 nan 8.370 nan 0.000 0.484 129 T N 1.747 116.335 114.554 0.056 0.000 2.797 129 T HA 0.551 4.903 4.350 0.004 0.000 0.279 129 T C -0.420 174.284 174.700 0.007 0.000 0.991 129 T CA -0.468 61.710 62.100 0.130 0.000 0.979 129 T CB 0.418 69.375 68.868 0.150 0.000 0.943 129 T HN 0.086 nan 8.240 nan 0.000 0.444 130 F N 1.828 121.933 119.950 0.259 0.000 2.508 130 F HA 0.669 5.200 4.527 0.007 0.000 0.325 130 F C 0.930 177.017 175.800 0.478 0.000 1.090 130 F CA -0.816 57.390 58.000 0.344 0.000 0.945 130 F CB 2.227 41.409 39.000 0.304 0.000 1.156 130 F HN 0.566 nan 8.300 nan 0.000 0.463 131 T N -0.746 114.236 114.554 0.713 0.000 2.896 131 T HA 0.554 4.907 4.350 0.004 0.000 0.297 131 T C -0.744 174.204 174.700 0.414 0.000 1.108 131 T CA -1.151 61.285 62.100 0.559 0.000 1.004 131 T CB 2.071 71.128 68.868 0.315 0.000 1.159 131 T HN 0.480 nan 8.240 nan 0.000 0.499 132 K N 0.000 120.422 120.400 0.036 0.000 2.780 132 K HA 0.000 4.323 4.320 0.004 0.000 0.191 132 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 132 K CB 0.000 32.171 32.500 -0.549 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543