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 1c2a_1_A DATA FIRST_RESID 4 DATA SEQUENCE KRPWKccDEA VcTRSIPPIc TcMDEVFEcP KTcKScGPSM GDPSRRIcQD DATA SEQUENCE QYVGDPGPIc RPWEccDKAI cTRSNPPTcR cVDEVKKcAP TcKTcLPSRS DATA SEQUENCE RPSRRVcIDS YFGPVPPRcT 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.506 176.600 -0.157 0.000 0.988 4 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 4 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 5 R N 1.750 122.007 120.500 -0.405 0.000 2.438 5 R HA 0.201 4.541 4.340 0.001 0.000 0.287 5 R C -1.957 173.882 176.300 -0.769 0.000 1.077 5 R CA -1.192 54.294 56.100 -1.024 0.000 1.034 5 R CB 0.850 30.408 30.300 -1.235 0.000 0.993 5 R HN 0.162 nan 8.270 nan 0.000 0.459 6 P HA 0.032 nan 4.420 nan 0.000 0.245 6 P C -1.364 175.873 177.300 -0.105 0.000 1.212 6 P CA 0.427 63.312 63.100 -0.357 0.000 0.774 6 P CB 0.084 31.677 31.700 -0.178 0.000 0.999 7 W N -3.801 117.402 121.300 -0.162 0.000 3.127 7 W HA 0.708 5.369 4.660 0.001 0.000 0.330 7 W C 0.893 177.346 176.519 -0.111 0.000 1.187 7 W CA -0.783 56.497 57.345 -0.108 0.000 1.198 7 W CB 0.283 29.689 29.460 -0.090 0.000 1.408 7 W HN -0.478 nan 8.180 nan 0.000 0.529 8 K N 0.828 121.327 120.400 0.165 0.000 2.116 8 K HA 0.346 4.667 4.320 0.001 0.000 0.203 8 K C 0.579 177.277 176.600 0.164 0.000 1.052 8 K CA 1.640 57.981 56.287 0.089 0.000 0.952 8 K CB -0.949 31.587 32.500 0.059 0.000 0.729 8 K HN 1.039 nan 8.250 nan 0.000 0.446 9 c N -4.485 114.256 118.600 0.235 0.000 3.291 9 c HA 0.818 5.389 4.570 0.001 0.000 0.316 9 c C -0.686 173.447 174.090 0.072 0.000 1.391 9 c CA -1.273 55.166 56.329 0.184 0.000 1.394 9 c CB 0.997 43.547 42.510 0.067 0.000 1.744 9 c HN 0.569 nan 8.230 nan 0.000 0.461 10 c N 1.836 120.397 118.600 -0.064 0.000 2.716 10 c HA 0.562 5.133 4.570 0.001 0.000 0.366 10 c C 0.681 174.673 174.090 -0.163 0.000 1.073 10 c CA -0.112 56.048 56.329 -0.280 0.000 1.260 10 c CB 0.828 42.907 42.510 -0.718 0.000 1.755 10 c HN 1.013 nan 8.230 nan 0.000 0.475 11 D N 1.599 121.921 120.400 -0.129 0.000 2.162 11 D HA 0.022 4.663 4.640 0.001 0.000 0.203 11 D C 0.375 176.624 176.300 -0.084 0.000 0.967 11 D CA 1.277 55.232 54.000 -0.074 0.000 0.840 11 D CB 0.373 41.166 40.800 -0.011 0.000 0.972 11 D HN 0.761 nan 8.370 nan 0.000 0.482 12 E N 0.407 120.526 120.200 -0.134 0.000 3.167 12 E HA 0.504 4.854 4.350 0.001 0.000 0.212 12 E C -0.964 175.528 176.600 -0.180 0.000 1.143 12 E CA -0.348 55.979 56.400 -0.122 0.000 1.002 12 E CB 1.546 31.184 29.700 -0.104 0.000 1.315 12 E HN -0.009 nan 8.360 nan 0.000 0.422 13 A N 1.772 124.494 122.820 -0.162 0.000 2.309 13 A HA 0.357 4.678 4.320 0.001 0.000 0.290 13 A C 0.112 177.655 177.584 -0.068 0.000 1.206 13 A CA -0.459 51.480 52.037 -0.163 0.000 0.850 13 A CB 0.496 19.442 19.000 -0.091 0.000 1.118 13 A HN 0.309 nan 8.150 nan 0.000 0.523 14 V N 3.380 123.259 119.914 -0.058 0.000 2.318 14 V HA 0.268 4.389 4.120 0.001 0.000 0.271 14 V C -0.101 176.010 176.094 0.028 0.000 1.030 14 V CA -0.367 61.925 62.300 -0.013 0.000 0.844 14 V CB -0.041 31.771 31.823 -0.019 0.000 1.015 14 V HN 0.986 nan 8.190 nan 0.000 0.460 15 c N 3.220 121.844 118.600 0.040 0.000 2.667 15 c HA 0.750 5.320 4.570 0.001 0.000 0.323 15 c C 0.842 174.957 174.090 0.042 0.000 1.214 15 c CA -0.747 55.620 56.329 0.063 0.000 1.721 15 c CB 2.022 44.582 42.510 0.085 0.000 2.275 15 c HN 0.888 nan 8.230 nan 0.000 0.491 16 T N -0.389 114.190 114.554 0.041 0.000 2.904 16 T HA 0.312 4.663 4.350 0.001 0.000 0.290 16 T C 0.092 174.807 174.700 0.025 0.000 1.018 16 T CA -0.484 61.632 62.100 0.027 0.000 1.075 16 T CB 0.610 69.490 68.868 0.021 0.000 0.986 16 T HN 0.667 nan 8.240 nan 0.000 0.523 17 R N 2.265 122.776 120.500 0.018 0.000 3.266 17 R HA 0.294 4.634 4.340 0.001 0.000 0.224 17 R C -0.369 175.938 176.300 0.012 0.000 1.525 17 R CA -0.175 55.935 56.100 0.016 0.000 1.364 17 R CB -0.626 29.682 30.300 0.013 0.000 1.276 17 R HN 0.929 nan 8.270 nan 0.000 0.660 18 S N 1.697 117.404 115.700 0.011 0.000 2.618 18 S HA 0.536 5.006 4.470 0.001 0.000 0.277 18 S C -0.375 174.226 174.600 0.002 0.000 1.138 18 S CA -0.938 57.265 58.200 0.005 0.000 0.844 18 S CB 1.806 65.006 63.200 0.001 0.000 1.127 18 S HN 0.297 nan 8.310 nan 0.000 0.474 19 I N 2.580 123.148 120.570 -0.003 0.000 2.359 19 I HA 0.393 4.564 4.170 0.001 0.000 0.284 19 I C -1.979 174.127 176.117 -0.018 0.000 1.018 19 I CA -1.651 59.645 61.300 -0.007 0.000 1.173 19 I CB 1.289 39.286 38.000 -0.005 0.000 1.326 19 I HN 0.603 nan 8.210 nan 0.000 0.462 20 P HA 0.466 nan 4.420 nan 0.000 0.278 20 P C -2.801 174.485 177.300 -0.023 0.000 1.258 20 P CA -1.817 61.265 63.100 -0.031 0.000 0.811 20 P CB -0.056 31.606 31.700 -0.063 0.000 1.063 21 P HA 0.244 nan 4.420 nan 0.000 0.271 21 P C -0.422 176.883 177.300 0.008 0.000 1.218 21 P CA 0.165 63.277 63.100 0.020 0.000 0.780 21 P CB 0.334 32.069 31.700 0.059 0.000 0.901 22 I N 2.881 123.466 120.570 0.025 0.000 2.312 22 I HA 0.274 4.445 4.170 0.001 0.000 0.290 22 I C -0.179 175.998 176.117 0.100 0.000 1.008 22 I CA -0.313 61.008 61.300 0.035 0.000 1.226 22 I CB 0.540 38.552 38.000 0.020 0.000 1.371 22 I HN 0.222 nan 8.210 nan 0.000 0.468 23 c N 3.854 122.567 118.600 0.188 0.000 2.561 23 c HA 0.703 5.273 4.570 0.001 0.000 0.319 23 c C 0.355 174.640 174.090 0.325 0.000 1.198 23 c CA -0.427 56.066 56.329 0.275 0.000 1.665 23 c CB 1.836 44.614 42.510 0.446 0.000 2.258 23 c HN 0.674 nan 8.230 nan 0.000 0.493 24 T N 0.869 115.530 114.554 0.177 0.000 2.863 24 T HA 0.354 4.704 4.350 0.001 0.000 0.285 24 T C -0.696 173.891 174.700 -0.188 0.000 1.009 24 T CA -0.259 61.900 62.100 0.097 0.000 0.989 24 T CB 1.225 70.120 68.868 0.046 0.000 1.004 24 T HN 0.826 nan 8.240 nan 0.000 0.455 25 c N 5.770 124.069 118.600 -0.502 0.000 2.246 25 c HA 0.399 4.969 4.570 0.001 0.000 0.329 25 c C 1.507 175.380 174.090 -0.363 0.000 1.221 25 c CA -0.693 55.187 56.329 -0.749 0.000 1.697 25 c CB -1.179 40.421 42.510 -1.516 0.000 2.312 25 c HN 0.859 nan 8.230 nan 0.000 0.509 26 M N 2.779 122.223 119.600 -0.260 0.000 2.618 26 M HA 0.130 4.611 4.480 0.001 0.000 0.240 26 M C 0.423 176.628 176.300 -0.157 0.000 1.123 26 M CA 0.460 55.663 55.300 -0.163 0.000 1.060 26 M CB -1.208 31.323 32.600 -0.115 0.000 1.535 26 M HN 0.659 nan 8.290 nan 0.000 0.507 27 D N 2.524 122.806 120.400 -0.196 0.000 2.493 27 D HA -0.033 4.607 4.640 0.001 0.000 0.240 27 D C 0.384 176.592 176.300 -0.153 0.000 1.142 27 D CA 0.377 54.283 54.000 -0.158 0.000 0.872 27 D CB 0.552 41.255 40.800 -0.161 0.000 1.173 27 D HN 0.252 nan 8.370 nan 0.000 0.467 28 E N 1.212 121.314 120.200 -0.164 0.000 2.344 28 E HA 0.266 4.617 4.350 0.001 0.000 0.270 28 E C -0.610 175.808 176.600 -0.302 0.000 1.021 28 E CA -0.669 55.581 56.400 -0.249 0.000 0.887 28 E CB 0.656 30.189 29.700 -0.279 0.000 0.997 28 E HN 0.268 nan 8.360 nan 0.000 0.429 29 V N 2.013 121.713 119.914 -0.356 0.000 2.715 29 V HA 0.424 4.545 4.120 0.001 0.000 0.310 29 V C -0.186 175.606 176.094 -0.502 0.000 1.054 29 V CA -0.558 61.577 62.300 -0.275 0.000 0.928 29 V CB 1.322 33.085 31.823 -0.100 0.000 1.007 29 V HN 0.791 nan 8.190 nan 0.000 0.437 30 F N 1.226 121.193 119.950 0.029 0.000 2.717 30 F HA 0.369 4.896 4.527 0.001 0.000 0.295 30 F C 1.083 176.903 175.800 0.033 0.000 1.117 30 F CA 0.199 58.224 58.000 0.041 0.000 1.361 30 F CB 0.560 39.604 39.000 0.074 0.000 1.112 30 F HN 0.798 nan 8.300 nan 0.000 0.594 31 E N -1.502 118.779 120.200 0.135 0.000 2.383 31 E HA 0.323 4.674 4.350 0.001 0.000 0.275 31 E C -1.493 175.134 176.600 0.045 0.000 0.918 31 E CA -1.132 55.314 56.400 0.077 0.000 0.764 31 E CB 1.435 31.186 29.700 0.085 0.000 1.252 31 E HN -0.108 nan 8.360 nan 0.000 0.449 32 c N 3.224 121.842 118.600 0.030 0.000 2.624 32 c HA 0.292 4.863 4.570 0.001 0.000 0.397 32 c C -1.853 172.258 174.090 0.035 0.000 1.331 32 c CA -1.144 55.200 56.329 0.025 0.000 1.716 32 c CB -1.005 41.517 42.510 0.019 0.000 2.452 32 c HN 0.557 nan 8.230 nan 0.000 0.586 33 P HA 0.028 nan 4.420 nan 0.000 0.263 33 P C 0.440 177.759 177.300 0.033 0.000 1.175 33 P CA 0.334 63.462 63.100 0.045 0.000 0.761 33 P CB 0.471 32.209 31.700 0.063 0.000 0.794 34 K N 0.709 121.125 120.400 0.025 0.000 2.209 34 K HA -0.150 4.170 4.320 0.001 0.000 0.204 34 K C 1.267 177.871 176.600 0.007 0.000 1.048 34 K CA 1.884 58.181 56.287 0.015 0.000 0.940 34 K CB -1.037 31.470 32.500 0.012 0.000 0.729 34 K HN 0.467 nan 8.250 nan 0.000 0.451 35 T N -1.705 112.852 114.554 0.005 0.000 3.023 35 T HA -0.005 4.346 4.350 0.001 0.000 0.266 35 T C 1.119 175.811 174.700 -0.013 0.000 1.093 35 T CA 0.138 62.227 62.100 -0.018 0.000 1.129 35 T CB -0.552 68.294 68.868 -0.037 0.000 0.899 35 T HN 0.360 nan 8.240 nan 0.000 0.491 36 c N 2.430 121.041 118.600 0.019 0.000 2.435 36 c HA 0.482 5.052 4.570 0.001 0.000 0.375 36 c C 1.923 176.030 174.090 0.028 0.000 1.281 36 c CA -0.538 55.813 56.329 0.038 0.000 1.963 36 c CB 0.625 43.176 42.510 0.069 0.000 2.490 36 c HN 0.408 nan 8.230 nan 0.000 0.557 37 K N 2.118 122.535 120.400 0.028 0.000 2.116 37 K HA 0.044 4.365 4.320 0.001 0.000 0.203 37 K C 0.904 177.520 176.600 0.027 0.000 1.052 37 K CA 1.182 57.483 56.287 0.024 0.000 0.952 37 K CB -0.041 32.472 32.500 0.022 0.000 0.729 37 K HN 1.000 nan 8.250 nan 0.000 0.446 38 S N -1.069 114.652 115.700 0.035 0.000 2.619 38 S HA 0.520 4.991 4.470 0.001 0.000 0.280 38 S C -0.461 174.156 174.600 0.029 0.000 1.150 38 S CA -1.147 57.071 58.200 0.028 0.000 0.978 38 S CB 1.018 64.233 63.200 0.025 0.000 1.041 38 S HN 0.244 nan 8.310 nan 0.000 0.485 39 c N 2.405 121.015 118.600 0.017 0.000 2.365 39 c HA 1.061 5.632 4.570 0.001 0.000 0.349 39 c C 1.072 175.160 174.090 -0.003 0.000 1.191 39 c CA 0.372 56.704 56.329 0.006 0.000 2.114 39 c CB 0.726 43.234 42.510 -0.003 0.000 2.367 39 c HN 1.364 nan 8.230 nan 0.000 0.530 40 G N 2.085 110.877 108.800 -0.015 0.000 2.430 40 G HA2 0.541 4.502 3.960 0.001 0.000 0.300 40 G HA3 0.541 4.502 3.960 0.001 0.000 0.300 40 G C -3.497 171.386 174.900 -0.029 0.000 1.330 40 G CA -0.638 44.452 45.100 -0.017 0.000 0.813 40 G HN 0.381 nan 8.290 nan 0.000 0.487 41 P HA 0.400 nan 4.420 nan 0.000 0.272 41 P C -0.232 177.050 177.300 -0.030 0.000 1.240 41 P CA -0.081 63.000 63.100 -0.032 0.000 0.791 41 P CB 1.157 32.844 31.700 -0.022 0.000 0.978 42 S N -0.224 115.454 115.700 -0.036 0.000 2.579 42 S HA 0.577 5.048 4.470 0.001 0.000 0.272 42 S C -0.072 174.511 174.600 -0.029 0.000 1.141 42 S CA -0.775 57.405 58.200 -0.032 0.000 0.843 42 S CB 1.114 64.288 63.200 -0.043 0.000 1.122 42 S HN 0.435 nan 8.310 nan 0.000 0.468 43 M N 0.425 120.011 119.600 -0.023 0.000 2.899 43 M HA -0.205 4.276 4.480 0.001 0.000 0.195 43 M C 1.112 177.403 176.300 -0.015 0.000 0.603 43 M CA 0.997 56.285 55.300 -0.019 0.000 0.712 43 M CB -2.265 30.320 32.600 -0.024 0.000 2.569 43 M HN 1.944 nan 8.290 nan 0.000 0.406 44 G N -0.071 108.721 108.800 -0.013 0.000 2.179 44 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 44 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 44 G C -0.274 174.620 174.900 -0.010 0.000 0.977 44 G CA 0.481 45.575 45.100 -0.010 0.000 0.641 44 G HN 0.628 nan 8.290 nan 0.000 0.533 45 D N 0.669 121.060 120.400 -0.014 0.000 2.412 45 D HA 0.454 5.095 4.640 0.001 0.000 0.224 45 D C -0.416 175.873 176.300 -0.018 0.000 1.093 45 D CA -2.050 51.942 54.000 -0.014 0.000 0.850 45 D CB 1.557 42.347 40.800 -0.017 0.000 1.046 45 D HN 0.129 nan 8.370 nan 0.000 0.507 46 P HA -0.113 nan 4.420 nan 0.000 0.225 46 P C 0.871 178.161 177.300 -0.017 0.000 1.148 46 P CA 0.670 63.762 63.100 -0.013 0.000 0.779 46 P CB 0.218 31.914 31.700 -0.006 0.000 0.780 47 S N -1.860 113.830 115.700 -0.016 0.000 2.556 47 S HA 0.107 4.578 4.470 0.001 0.000 0.216 47 S C 1.088 175.659 174.600 -0.048 0.000 0.970 47 S CA -0.448 57.741 58.200 -0.018 0.000 0.912 47 S CB -0.413 62.790 63.200 0.005 0.000 0.790 47 S HN -0.020 nan 8.310 nan 0.000 0.504 48 R N 2.028 122.494 120.500 -0.057 0.000 2.522 48 R HA 0.327 4.667 4.340 0.001 0.000 0.290 48 R C -0.794 175.441 176.300 -0.108 0.000 1.216 48 R CA -0.371 55.674 56.100 -0.092 0.000 1.250 48 R CB 0.303 30.561 30.300 -0.069 0.000 1.143 48 R HN 0.327 nan 8.270 nan 0.000 0.553 49 R N 4.191 124.600 120.500 -0.151 0.000 2.349 49 R HA 0.389 4.729 4.340 0.001 0.000 0.299 49 R C 0.197 176.408 176.300 -0.149 0.000 1.027 49 R CA -0.378 55.644 56.100 -0.130 0.000 0.958 49 R CB 1.154 31.383 30.300 -0.119 0.000 1.047 49 R HN 0.524 nan 8.270 nan 0.000 0.468 50 I N -1.841 118.672 120.570 -0.096 0.000 3.108 50 I HA 0.428 4.599 4.170 0.001 0.000 0.312 50 I C -0.371 175.723 176.117 -0.038 0.000 1.095 50 I CA -1.263 59.986 61.300 -0.085 0.000 1.000 50 I CB 1.887 39.839 38.000 -0.080 0.000 1.229 50 I HN 0.535 nan 8.210 nan 0.000 0.454 51 c N 3.081 121.674 118.600 -0.011 0.000 2.627 51 c HA 0.211 4.781 4.570 0.001 0.000 0.404 51 c C 1.241 175.369 174.090 0.063 0.000 1.340 51 c CA 0.067 56.426 56.329 0.051 0.000 1.758 51 c CB -0.365 42.219 42.510 0.124 0.000 2.501 51 c HN 0.922 nan 8.230 nan 0.000 0.588 52 Q N 1.842 121.679 119.800 0.062 0.000 2.403 52 Q HA 0.058 4.398 4.340 0.001 0.000 0.203 52 Q C -0.032 176.029 176.000 0.102 0.000 0.932 52 Q CA 0.155 55.994 55.803 0.060 0.000 0.945 52 Q CB 0.164 28.924 28.738 0.036 0.000 1.045 52 Q HN 0.768 nan 8.270 nan 0.000 0.511 53 D N 2.065 122.552 120.400 0.145 0.000 2.458 53 D HA -0.047 4.594 4.640 0.001 0.000 0.243 53 D C -0.228 176.214 176.300 0.237 0.000 1.146 53 D CA 0.537 54.636 54.000 0.165 0.000 0.877 53 D CB 0.540 41.432 40.800 0.154 0.000 1.176 53 D HN 0.076 nan 8.370 nan 0.000 0.461 54 Q N 1.737 121.644 119.800 0.178 0.000 2.261 54 Q HA 0.270 4.611 4.340 0.001 0.000 0.252 54 Q C -1.534 174.599 176.000 0.222 0.000 0.915 54 Q CA -0.687 55.237 55.803 0.202 0.000 0.915 54 Q CB 0.720 29.529 28.738 0.117 0.000 1.204 54 Q HN 0.518 nan 8.270 nan 0.000 0.421 55 Y N 3.185 123.547 120.300 0.104 0.000 2.376 55 Y HA 0.477 5.027 4.550 0.001 0.000 0.340 55 Y C -1.513 174.398 175.900 0.018 0.000 0.965 55 Y CA -0.889 57.199 58.100 -0.020 0.000 1.078 55 Y CB 1.488 39.809 38.460 -0.232 0.000 1.193 55 Y HN 0.394 nan 8.280 nan 0.000 0.452 56 V N 6.458 125.993 119.914 -0.632 0.000 2.350 56 V HA 0.873 4.994 4.120 0.001 0.000 0.276 56 V C 0.272 175.847 176.094 -0.864 0.000 1.028 56 V CA 0.355 62.342 62.300 -0.521 0.000 0.860 56 V CB 0.348 31.996 31.823 -0.292 0.000 0.990 56 V HN 1.108 nan 8.190 nan 0.000 0.453 57 G N 3.938 112.445 108.800 -0.489 0.000 2.369 57 G HA2 0.118 4.079 3.960 0.001 0.000 0.295 57 G HA3 0.118 4.079 3.960 0.001 0.000 0.295 57 G C -1.404 173.549 174.900 0.088 0.000 1.298 57 G CA -0.807 44.131 45.100 -0.270 0.000 0.940 57 G HN 0.714 nan 8.290 nan 0.000 0.536 58 D N 0.593 121.098 120.400 0.176 0.000 2.390 58 D HA 0.477 5.118 4.640 0.001 0.000 0.249 58 D C -0.289 176.193 176.300 0.304 0.000 1.144 58 D CA -1.133 52.984 54.000 0.196 0.000 0.880 58 D CB 1.463 42.337 40.800 0.124 0.000 1.182 58 D HN 0.112 nan 8.370 nan 0.000 0.451 59 P HA 0.085 nan 4.420 nan 0.000 0.230 59 P C 0.625 178.166 177.300 0.402 0.000 1.158 59 P CA 0.633 64.012 63.100 0.465 0.000 0.769 59 P CB 0.031 31.956 31.700 0.375 0.000 0.807 60 G N 1.024 109.953 108.800 0.216 0.000 2.660 60 G HA2 -0.126 3.834 3.960 0.001 0.000 0.215 60 G HA3 -0.126 3.834 3.960 0.001 0.000 0.215 60 G C -2.731 172.243 174.900 0.123 0.000 1.345 60 G CA -0.368 44.821 45.100 0.147 0.000 0.877 60 G HN 0.224 nan 8.290 nan 0.000 0.549 61 P HA 0.538 nan 4.420 nan 0.000 0.276 61 P C 0.699 178.014 177.300 0.026 0.000 1.252 61 P CA -0.395 62.729 63.100 0.040 0.000 0.802 61 P CB 0.540 32.252 31.700 0.019 0.000 1.035 62 I N -1.632 118.928 120.570 -0.017 0.000 2.945 62 I HA 0.164 4.335 4.170 0.001 0.000 0.292 62 I C 0.892 176.958 176.117 -0.085 0.000 1.093 62 I CA -0.539 60.728 61.300 -0.056 0.000 1.336 62 I CB 0.124 38.075 38.000 -0.081 0.000 1.435 62 I HN 0.194 nan 8.210 nan 0.000 0.593 63 c N 1.030 119.567 118.600 -0.106 0.000 2.518 63 c HA 0.105 4.676 4.570 0.001 0.000 0.283 63 c C 1.532 175.403 174.090 -0.365 0.000 1.351 63 c CA -0.033 56.229 56.329 -0.112 0.000 1.745 63 c CB -1.110 41.419 42.510 0.033 0.000 2.107 63 c HN 0.819 nan 8.230 nan 0.000 0.502 64 R N 2.064 122.194 120.500 -0.617 0.000 2.774 64 R HA 0.165 4.505 4.340 0.001 0.000 0.269 64 R C -2.245 173.452 176.300 -1.006 0.000 1.068 64 R CA -0.457 54.848 56.100 -1.325 0.000 1.180 64 R CB -0.412 29.294 30.300 -0.989 0.000 1.077 64 R HN 0.059 nan 8.270 nan 0.000 0.513 65 P HA 0.028 nan 4.420 nan 0.000 0.241 65 P C -0.873 175.886 177.300 -0.901 0.000 1.191 65 P CA 0.574 62.994 63.100 -1.133 0.000 0.771 65 P CB 0.254 31.207 31.700 -1.246 0.000 0.929 66 W N -1.143 120.072 121.300 -0.143 0.000 2.998 66 W HA 0.324 4.984 4.660 0.000 0.000 0.335 66 W C 0.663 177.134 176.519 -0.080 0.000 1.110 66 W CA -0.621 56.674 57.345 -0.084 0.000 1.230 66 W CB 0.891 30.316 29.460 -0.058 0.000 1.405 66 W HN -0.247 nan 8.180 nan 0.000 0.493 67 E N 1.308 121.596 120.200 0.147 0.000 2.051 67 E HA -0.110 4.240 4.350 0.001 0.000 0.192 67 E C 0.883 177.550 176.600 0.112 0.000 0.991 67 E CA 1.639 58.090 56.400 0.085 0.000 0.799 67 E CB 0.293 30.026 29.700 0.055 0.000 0.748 67 E HN 0.505 nan 8.360 nan 0.000 0.449 68 c N -3.140 115.540 118.600 0.133 0.000 3.340 68 c HA 0.780 5.351 4.570 0.001 0.000 0.333 68 c C -0.513 173.608 174.090 0.051 0.000 1.464 68 c CA -1.462 54.921 56.329 0.090 0.000 1.337 68 c CB 1.608 44.142 42.510 0.041 0.000 1.740 68 c HN 0.335 nan 8.230 nan 0.000 0.450 69 c N 1.114 119.692 118.600 -0.037 0.000 2.832 69 c HA 0.550 5.121 4.570 0.001 0.000 0.383 69 c C 0.410 174.428 174.090 -0.120 0.000 1.046 69 c CA -0.107 56.132 56.329 -0.151 0.000 1.242 69 c CB 0.789 43.072 42.510 -0.378 0.000 1.693 69 c HN 0.991 nan 8.230 nan 0.000 0.497 70 D N 1.609 121.947 120.400 -0.103 0.000 2.271 70 D HA 0.060 4.700 4.640 0.001 0.000 0.206 70 D C 0.504 176.747 176.300 -0.095 0.000 0.967 70 D CA 1.082 55.034 54.000 -0.079 0.000 0.867 70 D CB 0.367 41.134 40.800 -0.054 0.000 0.960 70 D HN 0.605 nan 8.370 nan 0.000 0.509 71 K N 0.889 121.212 120.400 -0.129 0.000 2.901 71 K HA 0.493 4.813 4.320 0.001 0.000 0.199 71 K C -0.650 175.844 176.600 -0.177 0.000 1.140 71 K CA -0.329 55.884 56.287 -0.124 0.000 1.030 71 K CB 1.763 34.203 32.500 -0.100 0.000 1.437 71 K HN -0.098 nan 8.250 nan 0.000 0.552 72 A N 1.805 124.515 122.820 -0.185 0.000 2.363 72 A HA 0.483 4.804 4.320 0.001 0.000 0.270 72 A C -0.189 177.316 177.584 -0.131 0.000 1.121 72 A CA -0.363 51.539 52.037 -0.224 0.000 0.800 72 A CB 0.052 18.929 19.000 -0.206 0.000 1.052 72 A HN 0.568 nan 8.150 nan 0.000 0.493 73 I N 2.519 123.019 120.570 -0.117 0.000 2.420 73 I HA 0.290 4.461 4.170 0.001 0.000 0.282 73 I C -0.704 175.404 176.117 -0.015 0.000 1.019 73 I CA -0.150 61.118 61.300 -0.052 0.000 1.130 73 I CB 1.349 39.325 38.000 -0.040 0.000 1.262 73 I HN 0.574 nan 8.210 nan 0.000 0.454 74 c N 2.916 121.516 118.600 0.001 0.000 2.614 74 c HA 0.722 5.292 4.570 0.001 0.000 0.320 74 c C 0.969 175.081 174.090 0.036 0.000 1.200 74 c CA -0.591 55.758 56.329 0.033 0.000 1.700 74 c CB 1.740 44.272 42.510 0.037 0.000 2.275 74 c HN 0.806 nan 8.230 nan 0.000 0.492 75 T N 0.033 114.620 114.554 0.054 0.000 2.770 75 T HA 0.262 4.613 4.350 0.001 0.000 0.281 75 T C 0.931 175.659 174.700 0.046 0.000 0.981 75 T CA -0.314 61.814 62.100 0.046 0.000 0.955 75 T CB 0.497 69.395 68.868 0.051 0.000 1.060 75 T HN 0.640 nan 8.240 nan 0.000 0.531 76 R N 0.391 120.914 120.500 0.039 0.000 2.297 76 R HA 0.168 4.509 4.340 0.001 0.000 0.197 76 R C 1.295 177.624 176.300 0.048 0.000 0.943 76 R CA 0.105 56.226 56.100 0.036 0.000 1.038 76 R CB -1.204 29.111 30.300 0.025 0.000 0.957 76 R HN 0.826 nan 8.270 nan 0.000 0.484 77 S N 1.257 116.997 115.700 0.067 0.000 2.600 77 S HA 0.160 4.630 4.470 0.001 0.000 0.265 77 S C 0.114 174.774 174.600 0.099 0.000 1.325 77 S CA -0.637 57.617 58.200 0.091 0.000 1.002 77 S CB 1.077 64.353 63.200 0.126 0.000 0.921 77 S HN 0.121 nan 8.310 nan 0.000 0.554 78 N N 2.005 120.769 118.700 0.107 0.000 2.531 78 N HA 0.488 5.229 4.740 0.001 0.000 0.268 78 N C -2.777 172.813 175.510 0.134 0.000 1.023 78 N CA -1.659 51.445 53.050 0.089 0.000 0.896 78 N CB 0.984 39.507 38.487 0.061 0.000 1.233 78 N HN 0.555 nan 8.380 nan 0.000 0.512 79 P HA 0.399 nan 4.420 nan 0.000 0.277 79 P C -2.815 174.511 177.300 0.044 0.000 1.240 79 P CA -1.139 61.935 63.100 -0.043 0.000 0.798 79 P CB 0.663 32.194 31.700 -0.282 0.000 0.979 80 P HA 0.122 nan 4.420 nan 0.000 0.275 80 P C -0.559 176.858 177.300 0.195 0.000 1.266 80 P CA -0.042 63.133 63.100 0.124 0.000 0.793 80 P CB 0.444 32.194 31.700 0.084 0.000 1.074 81 T N 0.609 115.291 114.554 0.213 0.000 2.758 81 T HA 0.400 4.750 4.350 0.001 0.000 0.285 81 T C -0.314 174.495 174.700 0.182 0.000 0.981 81 T CA -0.094 62.138 62.100 0.220 0.000 0.965 81 T CB -0.098 68.875 68.868 0.176 0.000 0.927 81 T HN 0.362 nan 8.240 nan 0.000 0.448 82 c N 3.684 122.438 118.600 0.257 0.000 2.529 82 c HA 0.828 5.399 4.570 0.001 0.000 0.329 82 c C 0.386 174.658 174.090 0.303 0.000 1.194 82 c CA -1.122 55.338 56.329 0.219 0.000 1.779 82 c CB 1.259 43.887 42.510 0.198 0.000 2.322 82 c HN 1.022 nan 8.230 nan 0.000 0.500 83 R N 0.420 120.987 120.500 0.113 0.000 2.912 83 R HA 0.859 5.200 4.340 0.001 0.000 0.262 83 R C -1.466 174.669 176.300 -0.275 0.000 1.057 83 R CA -0.451 55.711 56.100 0.103 0.000 0.981 83 R CB 1.096 31.474 30.300 0.129 0.000 1.201 83 R HN 0.653 nan 8.270 nan 0.000 0.484 84 c N 2.019 120.388 118.600 -0.385 0.000 2.381 84 c HA 0.431 5.001 4.570 0.001 0.000 0.328 84 c C 0.752 174.689 174.090 -0.255 0.000 1.190 84 c CA -0.483 55.489 56.329 -0.596 0.000 1.369 84 c CB 0.735 42.402 42.510 -1.406 0.000 2.029 84 c HN 0.711 nan 8.230 nan 0.000 0.448 85 V N 1.949 121.758 119.914 -0.174 0.000 3.249 85 V HA 0.310 4.431 4.120 0.001 0.000 0.338 85 V C 0.374 176.422 176.094 -0.076 0.000 1.363 85 V CA 0.038 62.286 62.300 -0.085 0.000 1.205 85 V CB -0.865 30.925 31.823 -0.054 0.000 1.164 85 V HN 0.798 nan 8.190 nan 0.000 0.458 86 D N 2.623 122.959 120.400 -0.108 0.000 2.533 86 D HA 0.122 4.763 4.640 0.001 0.000 0.236 86 D C 0.250 176.534 176.300 -0.026 0.000 1.137 86 D CA 0.852 54.811 54.000 -0.069 0.000 0.867 86 D CB 0.677 41.427 40.800 -0.082 0.000 1.170 86 D HN 0.623 nan 8.370 nan 0.000 0.474 87 E N 1.078 121.269 120.200 -0.015 0.000 2.046 87 E HA 0.338 4.688 4.350 0.001 0.000 0.279 87 E C -0.310 176.293 176.600 0.006 0.000 0.989 87 E CA -0.693 55.707 56.400 0.001 0.000 0.798 87 E CB 1.051 30.750 29.700 -0.001 0.000 1.086 87 E HN 0.241 nan 8.360 nan 0.000 0.399 88 V N 0.681 120.606 119.914 0.018 0.000 2.769 88 V HA 0.375 4.496 4.120 0.001 0.000 0.312 88 V C 0.951 177.057 176.094 0.021 0.000 1.058 88 V CA -0.950 61.363 62.300 0.022 0.000 0.952 88 V CB 2.051 33.897 31.823 0.038 0.000 1.019 88 V HN 0.385 nan 8.190 nan 0.000 0.445 89 K N 1.068 121.479 120.400 0.018 0.000 2.097 89 K HA 0.042 4.362 4.320 0.001 0.000 0.206 89 K C 0.831 177.441 176.600 0.018 0.000 1.049 89 K CA 1.571 57.867 56.287 0.016 0.000 0.933 89 K CB -0.080 32.427 32.500 0.013 0.000 0.717 89 K HN 0.710 nan 8.250 nan 0.000 0.442 90 K N -0.647 119.767 120.400 0.023 0.000 2.525 90 K HA 0.336 4.657 4.320 0.001 0.000 0.254 90 K C -1.362 175.257 176.600 0.033 0.000 0.934 90 K CA -0.903 55.398 56.287 0.023 0.000 0.802 90 K CB 0.786 33.297 32.500 0.017 0.000 1.295 90 K HN 0.191 nan 8.250 nan 0.000 0.433 91 c N 2.868 121.488 118.600 0.035 0.000 2.652 91 c HA 0.669 5.239 4.570 0.001 0.000 0.412 91 c C 1.328 175.432 174.090 0.024 0.000 1.294 91 c CA -0.222 56.134 56.329 0.045 0.000 2.127 91 c CB -0.075 42.461 42.510 0.043 0.000 2.691 91 c HN 1.018 nan 8.230 nan 0.000 0.615 92 A N 5.445 128.278 122.820 0.022 0.000 2.531 92 A HA 0.246 4.566 4.320 0.001 0.000 0.236 92 A C -0.544 177.018 177.584 -0.037 0.000 1.062 92 A CA -0.468 51.561 52.037 -0.014 0.000 0.760 92 A CB -0.194 18.782 19.000 -0.041 0.000 0.995 92 A HN 0.795 nan 8.150 nan 0.000 0.501 93 P HA -0.143 nan 4.420 nan 0.000 0.223 93 P C 1.074 178.337 177.300 -0.061 0.000 1.144 93 P CA 1.866 64.944 63.100 -0.037 0.000 0.783 93 P CB -0.298 31.386 31.700 -0.027 0.000 0.771 94 T N -4.210 110.284 114.554 -0.100 0.000 3.100 94 T HA 0.040 4.390 4.350 0.001 0.000 0.253 94 T C 0.999 175.587 174.700 -0.187 0.000 1.118 94 T CA -0.291 61.721 62.100 -0.146 0.000 1.058 94 T CB -1.210 67.536 68.868 -0.203 0.000 0.953 94 T HN 0.082 nan 8.240 nan 0.000 0.515 95 c N 3.141 121.645 118.600 -0.160 0.000 2.629 95 c HA 0.363 4.933 4.570 0.001 0.000 0.410 95 c C 1.941 175.991 174.090 -0.066 0.000 1.339 95 c CA -0.574 55.675 56.329 -0.132 0.000 1.810 95 c CB -0.012 42.459 42.510 -0.064 0.000 2.549 95 c HN 0.583 nan 8.230 nan 0.000 0.589 96 K N 2.548 122.917 120.400 -0.052 0.000 2.166 96 K HA 0.043 4.364 4.320 0.001 0.000 0.201 96 K C 0.209 176.809 176.600 -0.000 0.000 1.052 96 K CA 0.956 57.230 56.287 -0.022 0.000 0.969 96 K CB 0.205 32.696 32.500 -0.014 0.000 0.761 96 K HN 0.755 nan 8.250 nan 0.000 0.459 97 T N 0.784 115.346 114.554 0.014 0.000 2.991 97 T HA 0.199 4.550 4.350 0.001 0.000 0.347 97 T C -1.245 173.478 174.700 0.039 0.000 1.122 97 T CA -0.559 61.557 62.100 0.027 0.000 1.062 97 T CB 0.844 69.732 68.868 0.034 0.000 1.043 97 T HN 0.151 nan 8.240 nan 0.000 0.491 98 c N 6.464 125.083 118.600 0.031 0.000 2.281 98 c HA 0.786 5.356 4.570 0.001 0.000 0.323 98 c C -0.531 173.577 174.090 0.031 0.000 1.270 98 c CA -0.646 55.706 56.329 0.038 0.000 1.559 98 c CB -1.533 40.996 42.510 0.031 0.000 2.239 98 c HN 0.867 nan 8.230 nan 0.000 0.488 99 L N 7.700 128.943 121.223 0.034 0.000 2.323 99 L HA 0.664 5.004 4.340 0.001 0.000 0.265 99 L C -2.017 174.868 176.870 0.025 0.000 1.012 99 L CA -1.865 52.991 54.840 0.027 0.000 0.820 99 L CB 2.469 44.544 42.059 0.027 0.000 1.334 99 L HN 0.457 nan 8.230 nan 0.000 0.427 100 P HA 0.058 nan 4.420 nan 0.000 0.274 100 P C -0.717 176.592 177.300 0.015 0.000 1.231 100 P CA -0.319 62.791 63.100 0.016 0.000 0.790 100 P CB 1.396 33.104 31.700 0.013 0.000 0.951 101 S N 0.982 116.690 115.700 0.013 0.000 2.565 101 S HA 0.147 4.618 4.470 0.001 0.000 0.274 101 S C 1.454 176.059 174.600 0.008 0.000 1.309 101 S CA -0.448 57.758 58.200 0.011 0.000 1.043 101 S CB 0.223 63.428 63.200 0.009 0.000 0.939 101 S HN 0.427 nan 8.310 nan 0.000 0.504 102 R N 2.430 122.934 120.500 0.007 0.000 2.057 102 R HA -0.014 4.327 4.340 0.001 0.000 0.229 102 R C 2.242 178.544 176.300 0.004 0.000 1.136 102 R CA 1.940 58.043 56.100 0.006 0.000 0.952 102 R CB -0.524 29.779 30.300 0.005 0.000 0.848 102 R HN 0.707 nan 8.270 nan 0.000 0.430 103 S N 0.207 115.908 115.700 0.003 0.000 2.383 103 S HA -0.019 4.451 4.470 0.001 0.000 0.227 103 S C 0.332 174.934 174.600 0.002 0.000 1.026 103 S CA 1.020 59.221 58.200 0.002 0.000 0.981 103 S CB 0.015 63.215 63.200 -0.000 0.000 0.818 103 S HN 0.319 nan 8.310 nan 0.000 0.472 104 R N 0.780 121.281 120.500 0.003 0.000 2.607 104 R HA 0.272 4.613 4.340 0.001 0.000 0.278 104 R C -2.817 173.486 176.300 0.005 0.000 1.637 104 R CA -1.506 54.596 56.100 0.003 0.000 1.325 104 R CB 1.110 31.411 30.300 0.002 0.000 1.211 104 R HN 0.102 nan 8.270 nan 0.000 0.565 105 P HA -0.102 nan 4.420 nan 0.000 0.233 105 P C 1.043 178.347 177.300 0.007 0.000 1.167 105 P CA 0.854 63.958 63.100 0.006 0.000 0.770 105 P CB 0.364 32.068 31.700 0.005 0.000 0.837 106 S N -2.138 113.565 115.700 0.006 0.000 2.561 106 S HA 0.089 4.560 4.470 0.001 0.000 0.225 106 S C 1.115 175.720 174.600 0.009 0.000 0.977 106 S CA 0.051 58.255 58.200 0.007 0.000 0.926 106 S CB -0.343 62.861 63.200 0.006 0.000 0.769 106 S HN -0.060 nan 8.310 nan 0.000 0.533 107 R N 1.072 121.578 120.500 0.009 0.000 2.700 107 R HA 0.615 4.955 4.340 0.001 0.000 0.253 107 R C -0.035 176.274 176.300 0.015 0.000 1.091 107 R CA -0.569 55.538 56.100 0.011 0.000 1.104 107 R CB 0.532 30.837 30.300 0.009 0.000 1.202 107 R HN 0.233 nan 8.270 nan 0.000 0.532 108 R N -0.088 120.424 120.500 0.020 0.000 2.771 108 R HA 0.554 4.895 4.340 0.001 0.000 0.274 108 R C -1.066 175.254 176.300 0.033 0.000 0.987 108 R CA -0.995 55.121 56.100 0.026 0.000 0.908 108 R CB 2.279 32.597 30.300 0.030 0.000 1.213 108 R HN 0.259 nan 8.270 nan 0.000 0.468 109 V N 1.052 120.990 119.914 0.039 0.000 2.487 109 V HA 0.236 4.357 4.120 0.001 0.000 0.298 109 V C -0.187 175.954 176.094 0.078 0.000 1.028 109 V CA -0.969 61.361 62.300 0.050 0.000 0.860 109 V CB 1.944 33.789 31.823 0.036 0.000 0.991 109 V HN 0.851 nan 8.190 nan 0.000 0.427 110 c N 6.911 125.586 118.600 0.126 0.000 2.373 110 c HA 0.495 5.066 4.570 0.001 0.000 0.354 110 c C 1.576 175.788 174.090 0.203 0.000 1.249 110 c CA -0.401 56.036 56.329 0.181 0.000 1.784 110 c CB -1.121 41.570 42.510 0.301 0.000 2.408 110 c HN 0.925 nan 8.230 nan 0.000 0.542 111 I N 1.680 122.339 120.570 0.147 0.000 3.883 111 I HA 0.309 4.480 4.170 0.001 0.000 0.326 111 I C 0.189 176.401 176.117 0.159 0.000 1.283 111 I CA -0.165 61.214 61.300 0.133 0.000 1.161 111 I CB -0.434 37.615 38.000 0.082 0.000 1.012 111 I HN 0.389 nan 8.210 nan 0.000 0.421 112 D N 2.553 123.064 120.400 0.185 0.000 2.478 112 D HA 0.062 4.702 4.640 0.001 0.000 0.234 112 D C -0.007 176.462 176.300 0.282 0.000 1.154 112 D CA 0.617 54.722 54.000 0.176 0.000 0.874 112 D CB 0.909 41.757 40.800 0.081 0.000 1.198 112 D HN 0.148 nan 8.370 nan 0.000 0.455 113 S N 0.813 116.650 115.700 0.229 0.000 2.509 113 S HA 0.467 4.937 4.470 0.001 0.000 0.297 113 S C -1.375 173.415 174.600 0.317 0.000 1.118 113 S CA -0.635 57.730 58.200 0.276 0.000 1.074 113 S CB 0.432 63.734 63.200 0.169 0.000 1.038 113 S HN 0.373 nan 8.310 nan 0.000 0.498 114 Y N 3.928 124.366 120.300 0.230 0.000 2.354 114 Y HA 0.476 5.026 4.550 0.001 0.000 0.330 114 Y C -1.442 174.590 175.900 0.220 0.000 1.011 114 Y CA -1.317 56.869 58.100 0.143 0.000 1.099 114 Y CB 0.902 39.336 38.460 -0.043 0.000 1.179 114 Y HN 0.674 nan 8.280 nan 0.000 0.442 115 F N 6.630 126.273 119.950 -0.512 0.000 2.404 115 F HA 0.671 5.199 4.527 0.001 0.000 0.359 115 F C 0.286 175.673 175.800 -0.689 0.000 1.134 115 F CA 0.671 58.411 58.000 -0.433 0.000 1.160 115 F CB -0.093 38.731 39.000 -0.294 0.000 1.186 115 F HN 0.698 nan 8.300 nan 0.000 0.526 116 G N 5.600 113.922 108.800 -0.797 0.000 2.317 116 G HA2 0.227 4.188 3.960 0.001 0.000 0.293 116 G HA3 0.227 4.188 3.960 0.001 0.000 0.293 116 G C -3.384 171.415 174.900 -0.168 0.000 1.287 116 G CA -1.070 43.681 45.100 -0.581 0.000 0.850 116 G HN 0.314 nan 8.290 nan 0.000 0.515 117 P HA 0.337 nan 4.420 nan 0.000 0.271 117 P C 0.465 177.836 177.300 0.117 0.000 1.218 117 P CA -0.071 63.043 63.100 0.022 0.000 0.780 117 P CB 1.018 32.724 31.700 0.011 0.000 0.901 118 V N 5.159 125.124 119.914 0.085 0.000 2.584 118 V HA -0.015 4.105 4.120 0.001 0.000 0.303 118 V C -1.237 174.925 176.094 0.112 0.000 1.035 118 V CA -0.511 61.848 62.300 0.099 0.000 1.172 118 V CB -0.799 31.051 31.823 0.045 0.000 0.896 118 V HN 0.653 nan 8.190 nan 0.000 0.486 119 P HA 0.256 nan 4.420 nan 0.000 0.272 119 P C -2.506 174.833 177.300 0.065 0.000 1.223 119 P CA -1.346 61.847 63.100 0.155 0.000 0.784 119 P CB -0.048 31.807 31.700 0.258 0.000 0.923 120 P HA 0.073 nan 4.420 nan 0.000 0.272 120 P C 0.103 177.409 177.300 0.010 0.000 1.223 120 P CA -0.143 62.972 63.100 0.025 0.000 0.784 120 P CB 0.452 32.167 31.700 0.024 0.000 0.923 121 R N 0.870 121.368 120.500 -0.004 0.000 2.590 121 R HA 0.069 4.410 4.340 0.001 0.000 0.274 121 R C 1.623 177.919 176.300 -0.007 0.000 1.061 121 R CA -0.134 55.957 56.100 -0.015 0.000 1.081 121 R CB -1.079 29.211 30.300 -0.016 0.000 0.984 121 R HN 0.678 nan 8.270 nan 0.000 0.448 122 c N 0.430 119.023 118.600 -0.012 0.000 2.476 122 c HA 0.029 4.600 4.570 0.001 0.000 0.278 122 c C 1.780 175.867 174.090 -0.004 0.000 1.274 122 c CA 1.148 57.474 56.329 -0.004 0.000 1.713 122 c CB -0.573 41.933 42.510 -0.006 0.000 2.039 122 c HN 1.001 nan 8.230 nan 0.000 0.484 123 T N 0.000 114.548 114.554 -0.009 0.000 3.816 123 T HA 0.000 4.351 4.350 0.001 0.000 0.228 123 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 123 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658