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 3qd6_1_U DATA FIRST_RESID 21 DATA SEQUENCE EPPTAcREKQ YLINSQccSL cQPGQKLVSD cTEFTETEcL PcGESEFLDT DATA SEQUENCE WNRETHcHQH KYcDPNLGLR VQQKGTSETD TIcTcEEGWH cTSEAcEScV DATA SEQUENCE LHRScXXXXX XKQIATGVSD TIcEP 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.593 176.600 -0.011 0.000 1.382 21 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 21 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 22 P HA 0.482 nan 4.420 nan 0.000 0.284 22 P C -2.667 174.623 177.300 -0.017 0.000 1.292 22 P CA -1.006 62.085 63.100 -0.015 0.000 0.800 22 P CB -0.162 31.529 31.700 -0.016 0.000 1.188 23 P HA 0.126 nan 4.420 nan 0.000 0.269 23 P C 0.008 177.294 177.300 -0.023 0.000 1.217 23 P CA 0.167 63.253 63.100 -0.023 0.000 0.783 23 P CB 0.403 32.086 31.700 -0.028 0.000 0.898 24 T N -1.516 113.025 114.554 -0.023 0.000 3.507 24 T HA 0.291 4.641 4.350 0.001 0.000 0.280 24 T C 0.347 175.033 174.700 -0.024 0.000 0.976 24 T CA 0.297 62.385 62.100 -0.021 0.000 1.096 24 T CB -0.248 68.611 68.868 -0.016 0.000 1.168 24 T HN 0.483 nan 8.240 nan 0.000 0.463 25 A N 1.139 123.946 122.820 -0.023 0.000 2.322 25 A HA 0.549 4.869 4.320 0.001 0.000 0.269 25 A C 0.661 178.224 177.584 -0.033 0.000 1.094 25 A CA -0.440 51.583 52.037 -0.023 0.000 0.807 25 A CB -0.133 18.856 19.000 -0.018 0.000 1.047 25 A HN 0.630 nan 8.150 nan 0.000 0.487 26 c N 1.467 120.044 118.600 -0.038 0.000 2.553 26 c HA 0.366 4.936 4.570 0.001 0.000 0.345 26 c C 1.660 175.718 174.090 -0.052 0.000 1.369 26 c CA -0.955 55.343 56.329 -0.053 0.000 2.447 26 c CB -0.214 42.257 42.510 -0.064 0.000 2.358 26 c HN 0.941 nan 8.230 nan 0.000 0.676 27 R N 0.851 121.312 120.500 -0.065 0.000 3.452 27 R HA 0.011 4.352 4.340 0.001 0.000 0.215 27 R C 1.491 177.744 176.300 -0.078 0.000 0.961 27 R CA 0.160 56.216 56.100 -0.074 0.000 1.139 27 R CB -0.388 29.858 30.300 -0.090 0.000 0.783 27 R HN 0.857 nan 8.270 nan 0.000 0.455 28 E N 0.567 120.700 120.200 -0.112 0.000 2.057 28 E HA -0.048 4.302 4.350 0.001 0.000 0.191 28 E C 0.707 177.205 176.600 -0.171 0.000 0.959 28 E CA 0.221 56.542 56.400 -0.133 0.000 0.828 28 E CB 0.186 29.786 29.700 -0.167 0.000 0.800 28 E HN 0.125 nan 8.360 nan 0.000 0.460 29 K N 1.383 121.610 120.400 -0.288 0.000 2.632 29 K HA 0.086 4.407 4.320 0.001 0.000 0.196 29 K C -0.059 176.496 176.600 -0.075 0.000 1.023 29 K CA 0.411 56.483 56.287 -0.357 0.000 1.098 29 K CB -0.008 32.000 32.500 -0.821 0.000 0.862 29 K HN 0.295 nan 8.250 nan 0.000 0.504 30 Q N 0.231 120.008 119.800 -0.039 0.000 2.297 30 Q HA 0.394 4.734 4.340 0.001 0.000 0.268 30 Q C -0.967 175.077 176.000 0.074 0.000 1.045 30 Q CA -1.133 54.667 55.803 -0.003 0.000 0.861 30 Q CB 1.769 30.458 28.738 -0.082 0.000 1.344 30 Q HN 0.204 nan 8.270 nan 0.000 0.452 31 Y N -0.902 119.401 120.300 0.005 0.000 2.425 31 Y HA 0.592 5.143 4.550 0.001 0.000 0.344 31 Y C -1.219 174.684 175.900 0.004 0.000 0.969 31 Y CA -1.683 56.422 58.100 0.009 0.000 1.052 31 Y CB 0.730 39.204 38.460 0.024 0.000 1.215 31 Y HN 0.501 nan 8.280 nan 0.000 0.451 32 L N 6.035 127.268 121.223 0.016 0.000 2.416 32 L HA 0.533 4.873 4.340 0.001 0.000 0.272 32 L C -0.744 176.125 176.870 -0.003 0.000 1.161 32 L CA -0.342 54.465 54.840 -0.056 0.000 0.845 32 L CB 0.508 42.566 42.059 -0.002 0.000 1.119 32 L HN 0.866 nan 8.230 nan 0.000 0.464 33 I N 4.883 125.405 120.570 -0.080 0.000 2.599 33 I HA 0.279 4.449 4.170 0.001 0.000 0.285 33 I C -0.664 175.443 176.117 -0.016 0.000 1.168 33 I CA -0.445 60.857 61.300 0.004 0.000 1.060 33 I CB 0.691 38.717 38.000 0.043 0.000 1.249 33 I HN 0.873 nan 8.210 nan 0.000 0.442 34 N N 6.047 124.753 118.700 0.011 0.000 2.676 34 N HA -0.248 4.493 4.740 0.001 0.000 0.290 34 N C 0.655 176.158 175.510 -0.013 0.000 1.109 34 N CA 0.895 53.947 53.050 0.004 0.000 0.779 34 N CB -0.318 38.178 38.487 0.015 0.000 0.947 34 N HN 0.888 nan 8.380 nan 0.000 0.566 35 S N -2.563 113.126 115.700 -0.020 0.000 2.608 35 S HA -0.254 4.216 4.470 0.001 0.000 0.256 35 S C 0.144 174.715 174.600 -0.049 0.000 1.270 35 S CA 1.188 59.371 58.200 -0.029 0.000 1.465 35 S CB -0.512 62.676 63.200 -0.020 0.000 1.833 35 S HN 0.702 nan 8.310 nan 0.000 0.641 36 Q N -0.340 119.421 119.800 -0.065 0.000 2.301 36 Q HA 0.590 4.931 4.340 0.001 0.000 0.267 36 Q C -0.816 175.093 176.000 -0.153 0.000 1.035 36 Q CA -0.387 55.357 55.803 -0.099 0.000 0.856 36 Q CB 2.012 30.694 28.738 -0.093 0.000 1.337 36 Q HN 0.464 nan 8.270 nan 0.000 0.450 37 c N 1.970 120.467 118.600 -0.171 0.000 2.258 37 c HA 0.473 5.043 4.570 0.001 0.000 0.321 37 c C 0.584 174.507 174.090 -0.279 0.000 1.168 37 c CA -0.817 55.378 56.329 -0.223 0.000 1.531 37 c CB -0.523 41.898 42.510 -0.147 0.000 2.095 37 c HN 0.737 nan 8.230 nan 0.000 0.449 38 c N 1.896 120.191 118.600 -0.509 0.000 2.478 38 c HA 0.687 5.257 4.570 0.001 0.000 0.379 38 c C 0.751 174.676 174.090 -0.275 0.000 1.470 38 c CA -0.297 55.778 56.329 -0.422 0.000 2.066 38 c CB 0.884 43.055 42.510 -0.565 0.000 2.001 38 c HN 0.858 nan 8.230 nan 0.000 0.550 39 S N 0.457 116.144 115.700 -0.021 0.000 2.509 39 S HA 0.600 5.071 4.470 0.001 0.000 0.297 39 S C -0.529 174.290 174.600 0.366 0.000 1.118 39 S CA -0.489 57.790 58.200 0.130 0.000 1.074 39 S CB 0.650 63.927 63.200 0.128 0.000 1.038 39 S HN 0.447 nan 8.310 nan 0.000 0.498 40 L N 1.024 122.512 121.223 0.440 0.000 2.476 40 L HA 0.283 4.624 4.340 0.001 0.000 0.255 40 L C -0.025 177.075 176.870 0.383 0.000 1.218 40 L CA -0.637 54.467 54.840 0.440 0.000 0.819 40 L CB 0.179 42.483 42.059 0.409 0.000 1.119 40 L HN 0.635 nan 8.230 nan 0.000 0.485 41 c N 0.941 119.645 118.600 0.173 0.000 2.452 41 c HA 0.255 4.825 4.570 0.001 0.000 0.379 41 c C 0.336 174.292 174.090 -0.223 0.000 1.275 41 c CA -0.908 55.430 56.329 0.016 0.000 2.056 41 c CB 0.411 42.882 42.510 -0.064 0.000 2.506 41 c HN 0.755 nan 8.230 nan 0.000 0.560 42 Q N 3.230 122.694 119.800 -0.560 0.000 2.432 42 Q HA 0.142 4.482 4.340 0.001 0.000 0.264 42 Q C -2.532 173.009 176.000 -0.764 0.000 1.035 42 Q CA -0.992 54.019 55.803 -1.319 0.000 0.908 42 Q CB -0.148 27.955 28.738 -1.058 0.000 1.280 42 Q HN 0.429 nan 8.270 nan 0.000 0.455 43 P HA -0.047 nan 4.420 nan 0.000 0.247 43 P C 0.213 177.366 177.300 -0.246 0.000 1.147 43 P CA 1.583 64.449 63.100 -0.389 0.000 0.964 43 P CB -0.227 31.296 31.700 -0.296 0.000 0.944 44 G N 2.387 111.064 108.800 -0.204 0.000 2.935 44 G HA2 -0.104 3.857 3.960 0.001 0.000 0.213 44 G HA3 -0.104 3.857 3.960 0.001 0.000 0.213 44 G C -0.248 174.571 174.900 -0.136 0.000 0.984 44 G CA -0.430 44.593 45.100 -0.128 0.000 0.790 44 G HN 0.483 nan 8.290 nan 0.000 0.538 45 Q N 0.578 120.273 119.800 -0.175 0.000 2.375 45 Q HA 0.575 4.915 4.340 0.001 0.000 0.271 45 Q C -0.692 175.214 176.000 -0.156 0.000 1.074 45 Q CA -0.983 54.734 55.803 -0.144 0.000 0.808 45 Q CB 2.172 30.834 28.738 -0.126 0.000 1.327 45 Q HN 0.444 nan 8.270 nan 0.000 0.441 46 K N 0.867 121.183 120.400 -0.140 0.000 2.123 46 K HA 0.516 4.837 4.320 0.001 0.000 0.259 46 K C -0.597 175.932 176.600 -0.120 0.000 0.960 46 K CA -0.948 55.249 56.287 -0.150 0.000 0.872 46 K CB 1.385 33.786 32.500 -0.165 0.000 1.079 46 K HN 0.501 nan 8.250 nan 0.000 0.440 47 L N 3.069 124.220 121.223 -0.121 0.000 2.499 47 L HA -0.029 4.312 4.340 0.001 0.000 0.273 47 L C 0.116 176.936 176.870 -0.085 0.000 1.195 47 L CA 0.283 55.070 54.840 -0.089 0.000 0.882 47 L CB 0.794 42.784 42.059 -0.116 0.000 1.133 47 L HN 0.718 nan 8.230 nan 0.000 0.483 48 V N 2.588 122.472 119.914 -0.051 0.000 3.570 48 V HA 0.257 4.377 4.120 0.001 0.000 0.257 48 V C 0.171 176.252 176.094 -0.023 0.000 1.272 48 V CA 0.821 63.092 62.300 -0.049 0.000 1.079 48 V CB 0.175 31.973 31.823 -0.042 0.000 0.829 48 V HN 0.937 nan 8.190 nan 0.000 0.454 49 S N -0.397 115.306 115.700 0.005 0.000 2.582 49 S HA 0.270 4.741 4.470 0.001 0.000 0.296 49 S C -1.306 173.337 174.600 0.071 0.000 1.118 49 S CA -0.968 57.250 58.200 0.029 0.000 0.947 49 S CB 1.132 64.346 63.200 0.023 0.000 1.131 49 S HN 0.183 nan 8.310 nan 0.000 0.453 50 D N 1.602 122.064 120.400 0.103 0.000 2.341 50 D HA 0.183 4.823 4.640 0.001 0.000 0.235 50 D C 1.269 177.634 176.300 0.108 0.000 1.265 50 D CA 0.321 54.426 54.000 0.175 0.000 0.888 50 D CB 0.320 41.232 40.800 0.186 0.000 1.192 50 D HN 0.899 nan 8.370 nan 0.000 0.462 51 c N -1.006 117.643 118.600 0.082 0.000 2.478 51 c HA 0.778 5.348 4.570 0.001 0.000 0.379 51 c C 0.853 174.962 174.090 0.031 0.000 1.470 51 c CA -0.177 56.177 56.329 0.042 0.000 2.066 51 c CB 0.898 43.413 42.510 0.008 0.000 2.001 51 c HN 0.828 nan 8.230 nan 0.000 0.550 52 T N -2.658 111.920 114.554 0.039 0.000 2.565 52 T HA 0.375 4.726 4.350 0.001 0.000 0.266 52 T C 0.468 175.186 174.700 0.029 0.000 0.905 52 T CA 0.347 62.483 62.100 0.060 0.000 1.122 52 T CB 0.761 69.703 68.868 0.123 0.000 1.437 52 T HN 0.894 nan 8.240 nan 0.000 0.506 53 E N -0.859 119.381 120.200 0.067 0.000 2.442 53 E HA 0.172 4.522 4.350 0.001 0.000 0.195 53 E C 0.157 176.509 176.600 -0.413 0.000 1.030 53 E CA 0.347 56.628 56.400 -0.198 0.000 0.869 53 E CB -0.005 29.517 29.700 -0.297 0.000 0.857 53 E HN 0.626 nan 8.360 nan 0.000 0.505 54 F N -0.452 119.493 119.950 -0.009 0.000 2.925 54 F HA 0.157 4.684 4.527 0.001 0.000 0.359 54 F C 0.104 175.903 175.800 -0.002 0.000 1.038 54 F CA -0.286 57.711 58.000 -0.005 0.000 1.130 54 F CB 1.043 40.041 39.000 -0.004 0.000 1.093 54 F HN -0.131 nan 8.300 nan 0.000 0.561 55 T N -1.753 112.912 114.554 0.185 0.000 2.809 55 T HA 0.575 4.926 4.350 0.001 0.000 0.284 55 T C -0.373 174.369 174.700 0.070 0.000 0.992 55 T CA -0.611 61.554 62.100 0.108 0.000 0.957 55 T CB 2.118 71.041 68.868 0.091 0.000 0.942 55 T HN -0.132 nan 8.240 nan 0.000 0.439 56 E N 1.931 122.165 120.200 0.056 0.000 2.425 56 E HA 0.300 4.650 4.350 0.001 0.000 0.258 56 E C 0.508 177.144 176.600 0.059 0.000 1.151 56 E CA 0.192 56.622 56.400 0.049 0.000 0.958 56 E CB 0.321 30.051 29.700 0.051 0.000 0.968 56 E HN 0.705 nan 8.360 nan 0.000 0.451 57 T N 1.982 116.581 114.554 0.075 0.000 2.908 57 T HA 0.015 4.366 4.350 0.001 0.000 0.325 57 T C 0.071 174.818 174.700 0.079 0.000 1.092 57 T CA 0.357 62.522 62.100 0.107 0.000 1.125 57 T CB 0.288 69.263 68.868 0.178 0.000 1.016 57 T HN 0.299 nan 8.240 nan 0.000 0.550 58 E N 0.226 120.464 120.200 0.063 0.000 2.187 58 E HA 0.537 4.888 4.350 0.001 0.000 0.268 58 E C -1.039 175.569 176.600 0.013 0.000 0.896 58 E CA -0.497 55.923 56.400 0.033 0.000 0.766 58 E CB 0.745 30.459 29.700 0.023 0.000 1.142 58 E HN 0.753 nan 8.360 nan 0.000 0.408 59 c N 2.588 121.186 118.600 -0.003 0.000 3.307 59 c HA 0.726 5.297 4.570 0.001 0.000 0.350 59 c C -1.124 172.942 174.090 -0.040 0.000 1.549 59 c CA -1.007 55.303 56.329 -0.031 0.000 1.396 59 c CB 0.645 43.130 42.510 -0.041 0.000 1.970 59 c HN 0.644 nan 8.230 nan 0.000 0.441 60 L N 0.662 121.850 121.223 -0.059 0.000 2.565 60 L HA 0.390 4.731 4.340 0.001 0.000 0.261 60 L C -2.830 173.999 176.870 -0.068 0.000 0.932 60 L CA -1.376 53.431 54.840 -0.055 0.000 0.878 60 L CB 2.341 44.368 42.059 -0.053 0.000 1.333 60 L HN 0.344 nan 8.230 nan 0.000 0.409 61 P HA 0.024 nan 4.420 nan 0.000 0.267 61 P C -0.450 176.814 177.300 -0.059 0.000 1.201 61 P CA -0.317 62.748 63.100 -0.059 0.000 0.775 61 P CB 0.440 32.117 31.700 -0.039 0.000 0.854 62 c N 1.747 120.310 118.600 -0.062 0.000 2.639 62 c HA 0.430 5.001 4.570 0.001 0.000 0.360 62 c C 1.765 175.835 174.090 -0.034 0.000 1.351 62 c CA 0.223 56.514 56.329 -0.063 0.000 2.408 62 c CB -0.239 42.225 42.510 -0.076 0.000 2.517 62 c HN 0.705 nan 8.230 nan 0.000 0.696 63 G N -0.020 108.760 108.800 -0.033 0.000 2.553 63 G HA2 0.190 4.150 3.960 0.001 0.000 0.278 63 G HA3 0.190 4.150 3.960 0.001 0.000 0.278 63 G C 0.515 175.423 174.900 0.013 0.000 1.349 63 G CA -0.233 44.861 45.100 -0.010 0.000 1.037 63 G HN 0.857 nan 8.290 nan 0.000 0.508 64 E N -0.939 119.280 120.200 0.032 0.000 2.409 64 E HA -0.020 4.331 4.350 0.001 0.000 0.198 64 E C 1.231 177.905 176.600 0.124 0.000 1.024 64 E CA 0.861 57.301 56.400 0.067 0.000 0.861 64 E CB 0.145 29.877 29.700 0.053 0.000 0.788 64 E HN 0.263 nan 8.360 nan 0.000 0.521 65 S N -0.366 115.383 115.700 0.081 0.000 2.893 65 S HA 0.126 4.596 4.470 0.001 0.000 0.258 65 S C -0.084 174.380 174.600 -0.227 0.000 1.034 65 S CA -0.352 57.937 58.200 0.148 0.000 1.167 65 S CB 0.728 64.012 63.200 0.140 0.000 1.137 65 S HN 0.128 nan 8.310 nan 0.000 0.650 66 E N 1.016 121.056 120.200 -0.268 0.000 2.601 66 E HA 0.823 5.173 4.350 0.001 0.000 0.250 66 E C -0.727 175.737 176.600 -0.228 0.000 1.099 66 E CA -1.069 55.186 56.400 -0.240 0.000 0.968 66 E CB 1.211 30.849 29.700 -0.103 0.000 1.290 66 E HN 0.284 nan 8.360 nan 0.000 0.505 67 F N -1.980 117.806 119.950 -0.273 0.000 2.985 67 F HA 0.457 4.984 4.527 0.001 0.000 0.332 67 F C -2.568 173.144 175.800 -0.146 0.000 1.126 67 F CA -1.082 56.818 58.000 -0.166 0.000 0.884 67 F CB 0.844 39.792 39.000 -0.088 0.000 1.361 67 F HN 0.274 nan 8.300 nan 0.000 0.450 68 L N 2.575 123.579 121.223 -0.365 0.000 2.661 68 L HA 0.303 4.643 4.340 0.001 0.000 0.263 68 L C -1.401 175.397 176.870 -0.120 0.000 0.956 68 L CA -0.684 53.840 54.840 -0.527 0.000 0.918 68 L CB 1.990 43.801 42.059 -0.413 0.000 1.280 68 L HN 0.728 nan 8.230 nan 0.000 0.416 69 D N 0.702 121.116 120.400 0.023 0.000 3.072 69 D HA 0.219 4.860 4.640 0.001 0.000 0.250 69 D C 0.052 176.385 176.300 0.055 0.000 1.304 69 D CA -0.175 53.919 54.000 0.157 0.000 0.861 69 D CB 0.879 41.885 40.800 0.342 0.000 1.062 69 D HN 0.370 nan 8.370 nan 0.000 0.481 70 T N -1.191 113.338 114.554 -0.041 0.000 3.230 70 T HA 0.174 4.524 4.350 0.001 0.000 0.390 70 T C -1.769 172.908 174.700 -0.039 0.000 1.761 70 T CA -0.851 61.255 62.100 0.009 0.000 1.129 70 T CB -0.204 68.701 68.868 0.062 0.000 1.583 70 T HN 0.100 nan 8.240 nan 0.000 0.480 71 W N 5.647 126.942 121.300 -0.010 0.000 2.838 71 W HA 0.246 4.906 4.660 0.001 0.000 0.412 71 W C 1.289 177.786 176.519 -0.036 0.000 1.236 71 W CA 0.096 57.434 57.345 -0.012 0.000 1.501 71 W CB -0.408 29.059 29.460 0.012 0.000 1.617 71 W HN 0.753 nan 8.180 nan 0.000 0.496 72 N N 1.460 120.174 118.700 0.024 0.000 2.643 72 N HA 0.678 5.418 4.740 0.001 0.000 0.305 72 N C 0.303 175.757 175.510 -0.094 0.000 1.283 72 N CA -1.130 51.894 53.050 -0.045 0.000 0.946 72 N CB 0.960 39.365 38.487 -0.136 0.000 1.149 72 N HN 0.365 nan 8.380 nan 0.000 0.600 73 R N -1.141 119.252 120.500 -0.177 0.000 2.559 73 R HA 0.291 4.632 4.340 0.001 0.000 0.448 73 R C -1.085 175.085 176.300 -0.218 0.000 0.953 73 R CA -0.499 55.422 56.100 -0.298 0.000 1.086 73 R CB -0.260 29.685 30.300 -0.591 0.000 1.491 73 R HN 0.541 nan 8.270 nan 0.000 0.597 74 E N 1.274 121.373 120.200 -0.169 0.000 2.313 74 E HA 0.129 4.480 4.350 0.001 0.000 0.272 74 E C 0.832 177.351 176.600 -0.134 0.000 1.038 74 E CA 0.090 56.411 56.400 -0.132 0.000 0.863 74 E CB 1.386 30.991 29.700 -0.158 0.000 1.060 74 E HN 0.281 nan 8.360 nan 0.000 0.402 75 T N -0.098 114.398 114.554 -0.096 0.000 3.057 75 T HA 0.113 4.464 4.350 0.001 0.000 0.254 75 T C 0.042 174.508 174.700 -0.390 0.000 1.094 75 T CA 0.268 62.241 62.100 -0.212 0.000 1.088 75 T CB -0.107 68.637 68.868 -0.207 0.000 0.934 75 T HN 0.390 nan 8.240 nan 0.000 0.497 76 H N -0.595 118.422 119.070 -0.089 0.000 2.600 76 H HA 0.616 5.172 4.556 0.001 0.000 0.357 76 H C -0.224 175.021 175.328 -0.138 0.000 1.106 76 H CA -0.987 55.011 56.048 -0.083 0.000 1.193 76 H CB 1.001 30.738 29.762 -0.041 0.000 1.594 76 H HN 0.168 nan 8.280 nan 0.000 0.526 77 c N 1.853 120.416 118.600 -0.061 0.000 2.560 77 c HA 0.197 4.767 4.570 0.001 0.000 0.334 77 c C 0.496 174.513 174.090 -0.122 0.000 1.404 77 c CA -0.354 55.843 56.329 -0.219 0.000 2.410 77 c CB -0.146 42.248 42.510 -0.193 0.000 2.268 77 c HN 0.757 nan 8.230 nan 0.000 0.673 78 H N 0.206 119.073 119.070 -0.339 0.000 2.496 78 H HA 0.392 4.949 4.556 0.001 0.000 0.342 78 H C -0.136 175.150 175.328 -0.069 0.000 1.170 78 H CA -0.284 55.615 56.048 -0.248 0.000 1.274 78 H CB 0.633 30.120 29.762 -0.458 0.000 1.538 78 H HN 0.606 nan 8.280 nan 0.000 0.542 79 Q N 1.354 121.258 119.800 0.173 0.000 2.230 79 Q HA 0.241 4.581 4.340 0.001 0.000 0.253 79 Q C -0.626 175.540 176.000 0.276 0.000 0.919 79 Q CA -0.938 54.953 55.803 0.147 0.000 0.908 79 Q CB 1.075 29.866 28.738 0.087 0.000 1.245 79 Q HN 0.501 nan 8.270 nan 0.000 0.437 80 H N 2.150 121.376 119.070 0.260 0.000 3.125 80 H HA -0.029 4.528 4.556 0.001 0.000 0.310 80 H C 0.135 175.533 175.328 0.116 0.000 0.980 80 H CA 0.431 56.564 56.048 0.142 0.000 1.422 80 H CB 0.386 30.188 29.762 0.067 0.000 1.432 80 H HN 0.634 nan 8.280 nan 0.000 0.577 81 K N 2.488 123.013 120.400 0.208 0.000 2.580 81 K HA -0.109 4.212 4.320 0.001 0.000 0.278 81 K C -0.697 176.008 176.600 0.175 0.000 0.960 81 K CA 0.387 56.761 56.287 0.146 0.000 0.988 81 K CB 0.314 32.849 32.500 0.059 0.000 0.887 81 K HN 0.496 nan 8.250 nan 0.000 0.509 82 Y N 3.358 123.669 120.300 0.019 0.000 2.335 82 Y HA 0.282 4.832 4.550 0.001 0.000 0.338 82 Y C -0.747 175.138 175.900 -0.024 0.000 0.977 82 Y CA -1.058 57.042 58.100 -0.000 0.000 1.114 82 Y CB 1.040 39.503 38.460 0.005 0.000 1.182 82 Y HN 0.567 nan 8.280 nan 0.000 0.463 83 c N 5.838 124.123 118.600 -0.524 0.000 2.694 83 c HA 0.117 4.687 4.570 0.001 0.000 0.517 83 c C 0.146 173.825 174.090 -0.685 0.000 1.184 83 c CA -1.045 55.016 56.329 -0.447 0.000 1.476 83 c CB -1.860 40.461 42.510 -0.316 0.000 1.743 83 c HN 0.725 nan 8.230 nan 0.000 0.612 84 D N 3.680 123.642 120.400 -0.731 0.000 2.536 84 D HA -0.056 4.585 4.640 0.001 0.000 0.260 84 D C -0.548 175.583 176.300 -0.282 0.000 1.270 84 D CA -0.947 52.778 54.000 -0.457 0.000 0.934 84 D CB 0.899 41.736 40.800 0.062 0.000 1.129 84 D HN 0.283 nan 8.370 nan 0.000 0.533 85 P HA -0.183 nan 4.420 nan 0.000 0.218 85 P C 0.954 178.124 177.300 -0.216 0.000 1.148 85 P CA 0.795 63.744 63.100 -0.252 0.000 0.822 85 P CB 0.293 31.876 31.700 -0.196 0.000 0.784 86 N N 0.213 118.849 118.700 -0.107 0.000 2.192 86 N HA -0.115 4.626 4.740 0.001 0.000 0.188 86 N C 1.782 177.253 175.510 -0.065 0.000 1.013 86 N CA 1.077 54.094 53.050 -0.055 0.000 0.863 86 N CB -0.470 38.021 38.487 0.006 0.000 0.990 86 N HN 0.322 nan 8.380 nan 0.000 0.430 87 L N -0.501 120.665 121.223 -0.096 0.000 2.558 87 L HA 0.167 4.508 4.340 0.001 0.000 0.225 87 L C 1.007 177.770 176.870 -0.180 0.000 1.128 87 L CA 0.136 54.934 54.840 -0.070 0.000 0.868 87 L CB -0.028 42.006 42.059 -0.042 0.000 1.006 87 L HN 0.152 nan 8.230 nan 0.000 0.454 88 G N 0.552 109.101 108.800 -0.418 0.000 2.207 88 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 88 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 88 G C -0.484 174.065 174.900 -0.586 0.000 1.053 88 G CA -0.362 44.218 45.100 -0.867 0.000 0.764 88 G HN 0.076 nan 8.290 nan 0.000 0.495 89 L N -0.552 120.429 121.223 -0.404 0.000 2.299 89 L HA 1.011 5.352 4.340 0.001 0.000 0.268 89 L C 0.745 177.436 176.870 -0.300 0.000 1.012 89 L CA -1.036 53.624 54.840 -0.299 0.000 0.816 89 L CB 1.415 43.339 42.059 -0.226 0.000 1.355 89 L HN 0.562 nan 8.230 nan 0.000 0.457 90 R N -1.457 118.903 120.500 -0.233 0.000 2.629 90 R HA 0.597 4.938 4.340 0.001 0.000 0.266 90 R C -1.831 174.368 176.300 -0.169 0.000 1.051 90 R CA -0.906 55.071 56.100 -0.206 0.000 0.895 90 R CB 0.921 31.113 30.300 -0.181 0.000 1.246 90 R HN 0.149 nan 8.270 nan 0.000 0.459 91 V N 3.367 123.184 119.914 -0.161 0.000 2.420 91 V HA -0.057 4.064 4.120 0.001 0.000 0.274 91 V C 1.061 177.089 176.094 -0.111 0.000 1.003 91 V CA 0.243 62.461 62.300 -0.138 0.000 1.092 91 V CB 0.759 32.505 31.823 -0.127 0.000 1.002 91 V HN 0.799 nan 8.190 nan 0.000 0.473 92 Q N 3.415 123.154 119.800 -0.102 0.000 2.163 92 Q HA 0.042 4.382 4.340 0.001 0.000 0.198 92 Q C 0.751 176.704 176.000 -0.078 0.000 0.954 92 Q CA 1.194 56.949 55.803 -0.079 0.000 0.851 92 Q CB 0.417 29.116 28.738 -0.066 0.000 0.928 92 Q HN 0.862 nan 8.270 nan 0.000 0.459 93 Q N 0.467 120.211 119.800 -0.095 0.000 2.296 93 Q HA 0.232 4.572 4.340 0.001 0.000 0.254 93 Q C -1.020 174.896 176.000 -0.141 0.000 0.936 93 Q CA -0.353 55.391 55.803 -0.100 0.000 0.834 93 Q CB 1.413 30.100 28.738 -0.085 0.000 1.340 93 Q HN -0.070 nan 8.270 nan 0.000 0.428 94 K N 0.703 121.014 120.400 -0.149 0.000 2.191 94 K HA 0.231 4.551 4.320 0.001 0.000 0.244 94 K C 0.262 176.681 176.600 -0.301 0.000 1.083 94 K CA 0.746 56.900 56.287 -0.221 0.000 0.800 94 K CB 0.182 32.575 32.500 -0.178 0.000 1.088 94 K HN 0.693 nan 8.250 nan 0.000 0.525 95 G N 0.387 108.879 108.800 -0.514 0.000 2.566 95 G HA2 0.372 4.333 3.960 0.001 0.000 0.311 95 G HA3 0.372 4.333 3.960 0.001 0.000 0.311 95 G C -0.395 174.379 174.900 -0.210 0.000 1.322 95 G CA -0.568 44.203 45.100 -0.547 0.000 0.969 95 G HN 0.559 nan 8.290 nan 0.000 0.490 96 T N -1.441 113.114 114.554 0.003 0.000 2.814 96 T HA 0.400 4.750 4.350 0.001 0.000 0.284 96 T C 1.687 176.521 174.700 0.225 0.000 0.998 96 T CA 0.358 62.514 62.100 0.093 0.000 0.935 96 T CB 1.151 70.043 68.868 0.041 0.000 1.167 96 T HN 0.917 nan 8.240 nan 0.000 0.545 97 S N -0.704 115.087 115.700 0.153 0.000 2.786 97 S HA 0.086 4.556 4.470 0.001 0.000 0.223 97 S C 0.668 175.360 174.600 0.154 0.000 0.956 97 S CA 0.147 58.434 58.200 0.144 0.000 0.961 97 S CB -0.928 62.306 63.200 0.057 0.000 0.784 97 S HN 0.905 nan 8.310 nan 0.000 0.519 98 E N -0.228 120.084 120.200 0.186 0.000 2.858 98 E HA 0.124 4.475 4.350 0.001 0.000 0.195 98 E C -0.397 176.333 176.600 0.216 0.000 0.952 98 E CA -0.281 56.231 56.400 0.186 0.000 1.294 98 E CB 0.220 29.950 29.700 0.049 0.000 1.048 98 E HN 0.460 nan 8.360 nan 0.000 0.485 99 T N -1.689 112.946 114.554 0.135 0.000 3.105 99 T HA 0.335 4.685 4.350 0.001 0.000 0.321 99 T C -1.001 173.385 174.700 -0.525 0.000 1.135 99 T CA -0.843 61.202 62.100 -0.093 0.000 1.053 99 T CB 2.211 71.043 68.868 -0.060 0.000 1.133 99 T HN -0.034 nan 8.240 nan 0.000 0.463 100 D N 1.372 121.234 120.400 -0.896 0.000 2.371 100 D HA 0.407 5.048 4.640 0.001 0.000 0.242 100 D C 0.333 176.388 176.300 -0.408 0.000 1.218 100 D CA 0.275 53.676 54.000 -0.999 0.000 0.945 100 D CB 0.945 41.304 40.800 -0.735 0.000 1.137 100 D HN 0.612 nan 8.370 nan 0.000 0.464 101 T N 1.394 115.772 114.554 -0.294 0.000 2.899 101 T HA 0.292 4.643 4.350 0.001 0.000 0.295 101 T C -0.085 174.522 174.700 -0.155 0.000 1.033 101 T CA -0.348 61.603 62.100 -0.250 0.000 1.084 101 T CB 0.373 69.108 68.868 -0.223 0.000 0.979 101 T HN 0.157 nan 8.240 nan 0.000 0.532 102 I N 2.008 122.498 120.570 -0.134 0.000 2.378 102 I HA 0.339 4.510 4.170 0.001 0.000 0.291 102 I C 0.157 176.220 176.117 -0.090 0.000 0.992 102 I CA -0.508 60.736 61.300 -0.093 0.000 1.154 102 I CB 0.983 38.936 38.000 -0.078 0.000 1.315 102 I HN 0.672 nan 8.210 nan 0.000 0.448 103 c N 4.210 122.764 118.600 -0.077 0.000 2.401 103 c HA 0.923 5.493 4.570 0.001 0.000 0.356 103 c C 0.630 174.679 174.090 -0.067 0.000 1.192 103 c CA -0.190 56.086 56.329 -0.089 0.000 2.028 103 c CB 1.768 44.219 42.510 -0.097 0.000 2.344 103 c HN 0.953 nan 8.230 nan 0.000 0.525 104 T N -1.952 112.555 114.554 -0.079 0.000 2.786 104 T HA 0.447 4.797 4.350 0.001 0.000 0.316 104 T C -0.536 174.116 174.700 -0.080 0.000 1.503 104 T CA -0.597 61.472 62.100 -0.053 0.000 1.019 104 T CB -0.017 68.830 68.868 -0.036 0.000 1.415 104 T HN 0.733 nan 8.240 nan 0.000 0.496 105 c N 1.390 119.964 118.600 -0.045 0.000 2.705 105 c HA 0.512 5.083 4.570 0.001 0.000 0.365 105 c C 1.014 175.026 174.090 -0.131 0.000 1.353 105 c CA -0.458 55.823 56.329 -0.080 0.000 2.339 105 c CB -0.304 42.225 42.510 0.032 0.000 2.576 105 c HN 0.804 nan 8.230 nan 0.000 0.716 106 E N 1.110 121.148 120.200 -0.270 0.000 2.319 106 E HA 0.152 4.502 4.350 0.001 0.000 0.268 106 E C -0.044 176.542 176.600 -0.023 0.000 1.050 106 E CA -0.033 56.202 56.400 -0.276 0.000 0.878 106 E CB 0.736 30.036 29.700 -0.667 0.000 1.066 106 E HN 0.736 nan 8.360 nan 0.000 0.406 107 E N 0.310 120.525 120.200 0.024 0.000 2.585 107 E HA 0.167 4.517 4.350 0.001 0.000 0.252 107 E C 0.606 177.303 176.600 0.162 0.000 0.981 107 E CA 0.500 56.956 56.400 0.094 0.000 0.943 107 E CB -0.024 29.720 29.700 0.074 0.000 0.923 107 E HN 0.686 nan 8.360 nan 0.000 0.486 108 G N 2.668 111.478 108.800 0.017 0.000 2.201 108 G HA2 -0.219 3.741 3.960 0.001 0.000 0.212 108 G HA3 -0.219 3.741 3.960 0.001 0.000 0.212 108 G C -0.660 173.704 174.900 -0.893 0.000 0.994 108 G CA -0.200 44.755 45.100 -0.240 0.000 0.644 108 G HN 0.510 nan 8.290 nan 0.000 0.508 109 W N 0.570 121.348 121.300 -0.870 0.000 2.736 109 W HA 0.831 5.492 4.660 0.000 0.000 0.355 109 W C 0.411 176.666 176.519 -0.440 0.000 1.102 109 W CA -0.342 56.594 57.345 -0.682 0.000 1.164 109 W CB 0.926 30.169 29.460 -0.363 0.000 1.422 109 W HN 0.501 nan 8.180 nan 0.000 0.572 110 H N -1.961 117.208 119.070 0.165 0.000 3.008 110 H HA 0.653 5.210 4.556 0.001 0.000 0.354 110 H C -0.774 174.645 175.328 0.152 0.000 1.252 110 H CA -1.574 54.599 56.048 0.207 0.000 1.117 110 H CB 0.063 30.002 29.762 0.296 0.000 1.857 110 H HN 0.379 nan 8.280 nan 0.000 0.547 111 c N 1.029 119.823 118.600 0.323 0.000 2.700 111 c HA 0.247 4.817 4.570 0.001 0.000 0.397 111 c C 1.399 175.652 174.090 0.272 0.000 1.301 111 c CA 0.185 56.645 56.329 0.219 0.000 2.219 111 c CB 0.393 42.982 42.510 0.132 0.000 2.699 111 c HN 0.949 nan 8.230 nan 0.000 0.669 112 T N 0.349 115.007 114.554 0.174 0.000 3.105 112 T HA 0.214 4.565 4.350 0.001 0.000 0.253 112 T C 0.233 174.986 174.700 0.089 0.000 1.047 112 T CA 0.500 62.688 62.100 0.146 0.000 0.944 112 T CB -0.082 68.856 68.868 0.116 0.000 1.016 112 T HN 0.797 nan 8.240 nan 0.000 0.544 113 S N -0.398 115.349 115.700 0.078 0.000 2.712 113 S HA 0.105 4.575 4.470 0.001 0.000 0.279 113 S C 0.149 174.778 174.600 0.047 0.000 1.025 113 S CA -0.655 57.575 58.200 0.051 0.000 0.861 113 S CB 0.664 63.890 63.200 0.042 0.000 1.091 113 S HN 0.160 nan 8.310 nan 0.000 0.457 114 E N 1.509 121.730 120.200 0.035 0.000 2.108 114 E HA -0.281 4.069 4.350 0.001 0.000 0.203 114 E C 2.206 178.825 176.600 0.031 0.000 1.022 114 E CA 1.671 58.089 56.400 0.031 0.000 0.823 114 E CB -0.383 29.331 29.700 0.024 0.000 0.744 114 E HN 0.685 nan 8.360 nan 0.000 0.456 115 A N 1.008 123.845 122.820 0.029 0.000 1.927 115 A HA -0.260 4.060 4.320 0.001 0.000 0.220 115 A C 1.829 179.430 177.584 0.028 0.000 1.185 115 A CA 1.424 53.477 52.037 0.027 0.000 0.639 115 A CB -0.858 18.158 19.000 0.026 0.000 0.820 115 A HN 0.576 nan 8.150 nan 0.000 0.451 116 c N -1.129 117.492 118.600 0.036 0.000 4.484 116 c HA -0.135 4.435 4.570 0.001 0.000 0.308 116 c C 1.105 175.211 174.090 0.027 0.000 1.291 116 c CA 0.601 56.953 56.329 0.039 0.000 2.078 116 c CB -2.905 39.626 42.510 0.035 0.000 1.257 116 c HN 0.737 nan 8.230 nan 0.000 0.736 117 E N 0.608 120.826 120.200 0.029 0.000 2.170 117 E HA 0.004 4.354 4.350 0.001 0.000 0.191 117 E C 1.113 177.724 176.600 0.018 0.000 0.981 117 E CA 1.208 57.621 56.400 0.022 0.000 0.830 117 E CB 0.253 29.969 29.700 0.027 0.000 0.775 117 E HN 0.915 nan 8.360 nan 0.000 0.470 118 S N -0.983 114.737 115.700 0.034 0.000 2.599 118 S HA 0.544 5.014 4.470 0.001 0.000 0.294 118 S C -0.522 174.115 174.600 0.061 0.000 1.094 118 S CA -1.083 57.140 58.200 0.038 0.000 0.931 118 S CB 1.981 65.212 63.200 0.052 0.000 1.093 118 S HN 0.060 nan 8.310 nan 0.000 0.488 119 c N 1.444 120.089 118.600 0.074 0.000 2.529 119 c HA 0.907 5.478 4.570 0.001 0.000 0.329 119 c C -0.398 173.808 174.090 0.194 0.000 1.194 119 c CA -0.410 55.992 56.329 0.123 0.000 1.779 119 c CB 1.266 43.832 42.510 0.093 0.000 2.322 119 c HN 0.799 nan 8.230 nan 0.000 0.500 120 V N 2.511 122.401 119.914 -0.041 0.000 2.735 120 V HA 0.410 4.530 4.120 0.001 0.000 0.310 120 V C -0.394 175.262 176.094 -0.730 0.000 1.061 120 V CA -0.658 61.489 62.300 -0.255 0.000 0.913 120 V CB 1.772 33.514 31.823 -0.134 0.000 1.005 120 V HN 0.709 nan 8.190 nan 0.000 0.428 121 L N 4.175 124.921 121.223 -0.795 0.000 2.534 121 L HA 0.229 4.569 4.340 0.001 0.000 0.271 121 L C 0.655 177.284 176.870 -0.403 0.000 1.178 121 L CA 0.730 54.993 54.840 -0.962 0.000 0.907 121 L CB -0.617 40.885 42.059 -0.930 0.000 1.164 121 L HN 0.684 nan 8.230 nan 0.000 0.482 122 H N 4.681 123.593 119.070 -0.264 0.000 3.163 122 H HA -0.066 4.490 4.556 0.001 0.000 0.321 122 H C 0.007 175.360 175.328 0.042 0.000 1.006 122 H CA 0.304 56.404 56.048 0.087 0.000 1.344 122 H CB 0.366 30.160 29.762 0.054 0.000 1.272 122 H HN 0.528 nan 8.280 nan 0.000 0.594 123 R N 2.504 123.132 120.500 0.213 0.000 2.205 123 R HA 0.187 4.528 4.340 0.001 0.000 0.342 123 R C -0.118 176.198 176.300 0.026 0.000 1.058 123 R CA -0.336 55.811 56.100 0.079 0.000 0.904 123 R CB 1.184 31.510 30.300 0.044 0.000 1.089 123 R HN 0.347 nan 8.270 nan 0.000 0.471 124 S N 1.673 117.382 115.700 0.015 0.000 2.713 124 S HA 0.672 5.143 4.470 0.001 0.000 0.277 124 S C 0.065 174.660 174.600 -0.008 0.000 1.168 124 S CA -0.475 57.725 58.200 -0.000 0.000 0.994 124 S CB 0.711 63.911 63.200 0.000 0.000 1.054 124 S HN 0.808 nan 8.310 nan 0.000 0.555 133 Q N 2.276 122.055 119.800 -0.034 0.000 2.279 133 Q HA 0.498 4.838 4.340 0.001 0.000 0.256 133 Q C -0.135 175.832 176.000 -0.055 0.000 0.937 133 Q CA -0.525 55.255 55.803 -0.039 0.000 0.933 133 Q CB 0.695 29.411 28.738 -0.038 0.000 1.189 133 Q HN 0.349 nan 8.270 nan 0.000 0.417 134 I N 1.753 122.291 120.570 -0.054 0.000 3.427 134 I HA 0.131 4.302 4.170 0.001 0.000 0.272 134 I C 0.282 176.330 176.117 -0.116 0.000 1.285 134 I CA -0.271 60.984 61.300 -0.075 0.000 1.300 134 I CB 0.269 38.237 38.000 -0.052 0.000 1.378 134 I HN 0.673 nan 8.210 nan 0.000 0.634 135 A N 1.124 123.828 122.820 -0.193 0.000 2.292 135 A HA 0.471 4.791 4.320 0.001 0.000 0.319 135 A C 0.566 178.055 177.584 -0.159 0.000 1.206 135 A CA -0.278 51.581 52.037 -0.298 0.000 0.835 135 A CB 0.646 19.167 19.000 -0.798 0.000 1.164 135 A HN 0.844 nan 8.150 nan 0.000 0.505 136 T N -0.724 113.802 114.554 -0.047 0.000 3.060 136 T HA 0.452 4.803 4.350 0.001 0.000 0.249 136 T C 1.320 176.104 174.700 0.139 0.000 1.079 136 T CA 1.254 63.378 62.100 0.040 0.000 1.013 136 T CB 0.067 68.950 68.868 0.025 0.000 0.975 136 T HN 2.311 nan 8.240 nan 0.000 0.518 137 G N 1.555 110.510 108.800 0.259 0.000 4.024 137 G HA2 -0.353 3.607 3.960 0.001 0.000 0.206 137 G HA3 -0.353 3.607 3.960 0.001 0.000 0.206 137 G C 1.088 176.148 174.900 0.266 0.000 1.608 137 G CA 0.524 45.840 45.100 0.360 0.000 1.221 137 G HN 1.259 nan 8.290 nan 0.000 0.623 138 V N 1.139 121.144 119.914 0.151 0.000 3.383 138 V HA 0.423 4.544 4.120 0.001 0.000 0.272 138 V C 1.132 177.282 176.094 0.093 0.000 1.181 138 V CA 1.867 64.234 62.300 0.112 0.000 1.171 138 V CB -0.851 31.011 31.823 0.066 0.000 0.800 138 V HN 1.860 nan 8.190 nan 0.000 0.515 139 S N -1.583 114.172 115.700 0.092 0.000 2.841 139 S HA 0.633 5.104 4.470 0.001 0.000 0.318 139 S C -0.634 173.945 174.600 -0.035 0.000 1.127 139 S CA -0.590 57.618 58.200 0.013 0.000 0.883 139 S CB 2.603 65.798 63.200 -0.009 0.000 1.271 139 S HN 0.381 nan 8.310 nan 0.000 0.567 140 D N -0.395 119.919 120.400 -0.144 0.000 2.758 140 D HA 0.548 5.188 4.640 0.001 0.000 0.262 140 D C -1.123 175.054 176.300 -0.204 0.000 1.113 140 D CA -0.231 53.618 54.000 -0.252 0.000 1.114 140 D CB 2.200 42.780 40.800 -0.366 0.000 1.363 140 D HN 0.747 nan 8.370 nan 0.000 0.617 141 T N 0.495 114.936 114.554 -0.189 0.000 2.788 141 T HA 0.427 4.778 4.350 0.001 0.000 0.296 141 T C 0.145 174.789 174.700 -0.093 0.000 1.009 141 T CA -0.636 61.379 62.100 -0.141 0.000 0.949 141 T CB 0.810 69.597 68.868 -0.134 0.000 0.946 141 T HN 0.225 nan 8.240 nan 0.000 0.453 142 I N 3.507 124.031 120.570 -0.077 0.000 2.308 142 I HA 0.335 4.505 4.170 0.001 0.000 0.293 142 I C -0.343 175.748 176.117 -0.044 0.000 1.078 142 I CA -1.326 59.940 61.300 -0.056 0.000 1.292 142 I CB -0.751 37.219 38.000 -0.049 0.000 1.423 142 I HN 0.757 nan 8.210 nan 0.000 0.493 143 c N 7.209 125.786 118.600 -0.037 0.000 2.388 143 c HA 0.411 4.981 4.570 0.001 0.000 0.362 143 c C 0.260 174.336 174.090 -0.024 0.000 1.266 143 c CA -0.598 55.714 56.329 -0.028 0.000 2.028 143 c CB -0.002 42.494 42.510 -0.024 0.000 2.440 143 c HN 0.760 nan 8.230 nan 0.000 0.547 144 E N 2.893 123.081 120.200 -0.020 0.000 2.063 144 E HA 0.491 4.841 4.350 0.001 0.000 0.265 144 E C -2.223 174.369 176.600 -0.014 0.000 0.919 144 E CA -0.911 55.478 56.400 -0.017 0.000 0.756 144 E CB 0.091 29.781 29.700 -0.016 0.000 1.120 144 E HN 0.530 nan 8.360 nan 0.000 0.414 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 145 P CB 0.000 31.694 31.700 -0.010 0.000 0.726