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 3o4d_1_A DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDP HIQFQISPEG NGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD PHIQFQISPE GNGEVLLKST ETGXXXQYLR DATA SEQUENCE INPDGTVDGX XXRDRSDPHI QFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.325 177.300 0.041 0.000 1.155 11 P CA 0.000 63.114 63.100 0.023 0.000 0.800 11 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 12 V N -1.775 118.187 119.914 0.080 0.000 3.046 12 V HA 0.825 4.917 4.120 -0.047 0.000 0.316 12 V C -0.992 175.190 176.094 0.148 0.000 1.104 12 V CA -0.813 61.542 62.300 0.091 0.000 1.006 12 V CB 1.734 33.603 31.823 0.076 0.000 1.058 12 V HN 0.436 nan 8.190 nan 0.000 0.440 13 L N 2.236 123.544 121.223 0.141 0.000 2.334 13 L HA 0.614 4.926 4.340 -0.047 0.000 0.273 13 L C -0.822 176.180 176.870 0.221 0.000 1.013 13 L CA -0.663 54.305 54.840 0.214 0.000 0.816 13 L CB 1.900 44.055 42.059 0.161 0.000 1.278 13 L HN 0.517 nan 8.230 nan 0.000 0.431 14 L N 3.354 124.724 121.223 0.245 0.000 2.324 14 L HA 0.465 4.778 4.340 -0.047 0.000 0.274 14 L C -0.282 176.806 176.870 0.363 0.000 1.012 14 L CA -0.263 54.667 54.840 0.150 0.000 0.859 14 L CB 1.335 43.239 42.059 -0.259 0.000 1.224 14 L HN 0.525 nan 8.230 nan 0.000 0.429 15 K N 1.921 122.508 120.400 0.311 0.000 2.244 15 K HA 0.362 4.654 4.320 -0.047 0.000 0.260 15 K C -0.470 176.063 176.600 -0.110 0.000 0.951 15 K CA -0.395 55.900 56.287 0.014 0.000 0.826 15 K CB 1.914 34.288 32.500 -0.211 0.000 1.108 15 K HN 0.342 nan 8.250 nan 0.000 0.433 16 S N 2.355 117.856 115.700 -0.332 0.000 2.405 16 S HA -0.008 4.434 4.470 -0.047 0.000 0.291 16 S C 1.441 175.822 174.600 -0.366 0.000 1.137 16 S CA -0.263 57.562 58.200 -0.624 0.000 1.061 16 S CB 0.382 63.237 63.200 -0.576 0.000 1.001 16 S HN 0.788 nan 8.310 nan 0.000 0.507 17 T N 2.327 116.692 114.554 -0.316 0.000 2.680 17 T HA -0.246 4.076 4.350 -0.047 0.000 0.268 17 T C 1.465 176.062 174.700 -0.170 0.000 1.033 17 T CA 1.810 63.793 62.100 -0.195 0.000 1.152 17 T CB -0.400 68.376 68.868 -0.153 0.000 0.859 17 T HN 0.608 nan 8.240 nan 0.000 0.452 18 E N 1.300 121.388 120.200 -0.186 0.000 2.072 18 E HA -0.062 4.260 4.350 -0.047 0.000 0.190 18 E C 2.350 178.896 176.600 -0.090 0.000 0.982 18 E CA 1.721 58.035 56.400 -0.142 0.000 0.803 18 E CB -0.221 29.364 29.700 -0.192 0.000 0.755 18 E HN 0.830 nan 8.360 nan 0.000 0.453 19 T N -4.169 110.333 114.554 -0.087 0.000 3.040 19 T HA 0.283 4.605 4.350 -0.047 0.000 0.250 19 T C 1.475 176.113 174.700 -0.103 0.000 1.058 19 T CA 0.369 62.433 62.100 -0.060 0.000 0.988 19 T CB 0.486 69.336 68.868 -0.029 0.000 0.993 19 T HN 0.287 nan 8.240 nan 0.000 0.519 20 G N 1.467 110.169 108.800 -0.163 0.000 2.168 20 G HA2 -0.269 3.663 3.960 -0.047 0.000 0.257 20 G HA3 -0.269 3.663 3.960 -0.047 0.000 0.257 20 G C -0.190 174.520 174.900 -0.316 0.000 0.997 20 G CA 0.277 45.242 45.100 -0.226 0.000 0.708 20 G HN 0.684 nan 8.290 nan 0.000 0.520 21 Q N -0.889 118.766 119.800 -0.243 0.000 2.235 21 Q HA 0.571 4.883 4.340 -0.047 0.000 0.250 21 Q C -0.429 175.436 176.000 -0.224 0.000 0.909 21 Q CA -0.578 55.119 55.803 -0.177 0.000 0.910 21 Q CB 0.856 29.567 28.738 -0.044 0.000 1.223 21 Q HN 0.449 nan 8.270 nan 0.000 0.432 22 Y N 0.915 121.271 120.300 0.093 0.000 2.310 22 Y HA 0.222 4.748 4.550 -0.041 0.000 0.326 22 Y C 0.049 176.059 175.900 0.183 0.000 1.151 22 Y CA -0.909 57.277 58.100 0.143 0.000 1.195 22 Y CB 0.663 39.203 38.460 0.134 0.000 1.210 22 Y HN 0.478 nan 8.280 nan 0.000 0.483 23 L N 4.220 125.674 121.223 0.384 0.000 2.456 23 L HA 0.252 4.564 4.340 -0.047 0.000 0.272 23 L C -0.170 176.970 176.870 0.449 0.000 1.189 23 L CA 0.216 55.261 54.840 0.341 0.000 0.846 23 L CB 0.240 42.398 42.059 0.166 0.000 1.111 23 L HN 0.747 nan 8.230 nan 0.000 0.475 24 R N 4.977 125.676 120.500 0.331 0.000 2.564 24 R HA 0.559 4.871 4.340 -0.047 0.000 0.284 24 R C -1.575 174.817 176.300 0.154 0.000 1.031 24 R CA -0.584 55.651 56.100 0.226 0.000 0.904 24 R CB 1.021 31.415 30.300 0.157 0.000 1.199 24 R HN 0.693 nan 8.270 nan 0.000 0.443 25 I N 4.198 124.796 120.570 0.047 0.000 2.321 25 I HA 0.276 4.418 4.170 -0.047 0.000 0.291 25 I C -0.116 175.923 176.117 -0.130 0.000 0.998 25 I CA -0.957 60.337 61.300 -0.010 0.000 1.227 25 I CB 1.436 39.421 38.000 -0.026 0.000 1.368 25 I HN 0.509 nan 8.210 nan 0.000 0.466 26 N N 7.728 126.342 118.700 -0.143 0.000 2.493 26 N HA 0.241 4.953 4.740 -0.047 0.000 0.275 26 N C -1.832 173.539 175.510 -0.232 0.000 1.186 26 N CA -1.494 51.388 53.050 -0.279 0.000 0.978 26 N CB 1.111 39.494 38.487 -0.174 0.000 1.184 26 N HN 0.266 nan 8.380 nan 0.000 0.487 27 P HA -0.121 nan 4.420 nan 0.000 0.219 27 P C 0.488 177.738 177.300 -0.084 0.000 1.146 27 P CA 1.194 64.205 63.100 -0.148 0.000 0.808 27 P CB 0.118 31.748 31.700 -0.117 0.000 0.779 28 D N -1.798 118.554 120.400 -0.079 0.000 2.363 28 D HA 0.051 4.663 4.640 -0.047 0.000 0.226 28 D C 1.468 177.750 176.300 -0.029 0.000 1.020 28 D CA 0.727 54.701 54.000 -0.044 0.000 0.892 28 D CB -0.933 39.845 40.800 -0.036 0.000 0.900 28 D HN 0.238 nan 8.370 nan 0.000 0.531 29 G N -0.030 108.749 108.800 -0.035 0.000 2.195 29 G HA2 -0.275 3.657 3.960 -0.047 0.000 0.246 29 G HA3 -0.275 3.657 3.960 -0.047 0.000 0.246 29 G C 0.544 175.446 174.900 0.003 0.000 0.984 29 G CA 0.429 45.524 45.100 -0.009 0.000 0.633 29 G HN 0.787 nan 8.290 nan 0.000 0.525 30 T N -1.274 113.276 114.554 -0.008 0.000 2.860 30 T HA 0.614 4.936 4.350 -0.047 0.000 0.299 30 T C -0.004 174.707 174.700 0.019 0.000 1.045 30 T CA -0.017 62.088 62.100 0.007 0.000 1.071 30 T CB 2.572 71.440 68.868 0.000 0.000 0.985 30 T HN 0.913 nan 8.240 nan 0.000 0.537 31 V N 3.504 123.444 119.914 0.044 0.000 2.531 31 V HA 0.592 4.684 4.120 -0.047 0.000 0.301 31 V C -0.740 175.399 176.094 0.075 0.000 1.034 31 V CA -0.722 61.622 62.300 0.074 0.000 0.865 31 V CB 1.551 33.436 31.823 0.103 0.000 0.995 31 V HN 1.224 nan 8.190 nan 0.000 0.424 32 D N 2.995 123.447 120.400 0.087 0.000 2.812 32 D HA 0.611 5.223 4.640 -0.047 0.000 0.318 32 D C -0.147 176.222 176.300 0.116 0.000 1.234 32 D CA -0.461 53.590 54.000 0.085 0.000 0.989 32 D CB 1.810 42.644 40.800 0.057 0.000 1.442 32 D HN 0.660 nan 8.370 nan 0.000 0.537 33 G N -1.617 107.243 108.800 0.100 0.000 2.420 33 G HA2 0.538 4.470 3.960 -0.047 0.000 0.331 33 G HA3 0.538 4.470 3.960 -0.047 0.000 0.331 33 G C -1.028 173.938 174.900 0.111 0.000 1.168 33 G CA -0.460 44.711 45.100 0.118 0.000 0.936 33 G HN 0.516 nan 8.290 nan 0.000 0.479 34 T N -0.359 114.287 114.554 0.153 0.000 2.900 34 T HA 0.455 4.777 4.350 -0.047 0.000 0.303 34 T C 0.407 175.230 174.700 0.205 0.000 1.142 34 T CA -0.694 61.496 62.100 0.149 0.000 1.007 34 T CB 1.531 70.487 68.868 0.146 0.000 1.156 34 T HN 0.410 nan 8.240 nan 0.000 0.490 35 R N 1.180 121.777 120.500 0.161 0.000 2.468 35 R HA 0.187 4.500 4.340 -0.047 0.000 0.280 35 R C -0.382 176.040 176.300 0.203 0.000 0.963 35 R CA -0.290 55.931 56.100 0.201 0.000 1.083 35 R CB 0.268 30.628 30.300 0.100 0.000 1.200 35 R HN 0.439 nan 8.270 nan 0.000 0.541 36 D N 1.223 121.716 120.400 0.155 0.000 2.470 36 D HA -0.007 4.605 4.640 -0.047 0.000 0.226 36 D C 1.090 177.414 176.300 0.040 0.000 1.196 36 D CA -0.089 53.963 54.000 0.088 0.000 0.979 36 D CB 0.659 41.496 40.800 0.062 0.000 1.059 36 D HN -0.125 nan 8.370 nan 0.000 0.515 37 R N 1.771 122.280 120.500 0.015 0.000 2.200 37 R HA -0.140 4.172 4.340 -0.047 0.000 0.234 37 R C 1.729 177.957 176.300 -0.120 0.000 1.127 37 R CA 1.714 57.735 56.100 -0.131 0.000 0.989 37 R CB -0.191 30.069 30.300 -0.067 0.000 0.869 37 R HN 0.341 nan 8.270 nan 0.000 0.459 38 S N -1.117 114.548 115.700 -0.059 0.000 2.562 38 S HA -0.009 4.433 4.470 -0.047 0.000 0.221 38 S C 0.306 174.862 174.600 -0.072 0.000 0.975 38 S CA -0.133 58.032 58.200 -0.060 0.000 0.918 38 S CB -0.048 63.132 63.200 -0.034 0.000 0.772 38 S HN 0.204 nan 8.310 nan 0.000 0.531 39 D N 2.992 123.353 120.400 -0.065 0.000 2.339 39 D HA 0.291 4.903 4.640 -0.047 0.000 0.256 39 D C -1.848 174.377 176.300 -0.125 0.000 1.214 39 D CA -2.195 51.767 54.000 -0.064 0.000 0.877 39 D CB 1.685 42.493 40.800 0.014 0.000 1.111 39 D HN 0.065 nan 8.370 nan 0.000 0.478 40 P HA -0.059 nan 4.420 nan 0.000 0.226 40 P C 0.447 177.587 177.300 -0.266 0.000 1.153 40 P CA 0.986 63.932 63.100 -0.257 0.000 0.777 40 P CB 0.121 31.623 31.700 -0.330 0.000 0.794 41 H N -0.822 118.187 119.070 -0.102 0.000 2.559 41 H HA 0.039 4.567 4.556 -0.047 0.000 0.273 41 H C 1.719 176.946 175.328 -0.169 0.000 1.000 41 H CA 0.333 56.299 56.048 -0.136 0.000 1.195 41 H CB -0.560 29.150 29.762 -0.086 0.000 1.368 41 H HN 0.255 nan 8.280 nan 0.000 0.592 42 I N -1.453 119.105 120.570 -0.020 0.000 3.684 42 I HA 0.065 4.207 4.170 -0.047 0.000 0.304 42 I C -0.098 176.016 176.117 -0.006 0.000 1.278 42 I CA 0.075 61.398 61.300 0.037 0.000 1.272 42 I CB 0.087 38.115 38.000 0.046 0.000 1.029 42 I HN 0.037 nan 8.210 nan 0.000 0.458 43 Q N 1.520 121.229 119.800 -0.152 0.000 2.286 43 Q HA 0.488 4.800 4.340 -0.047 0.000 0.257 43 Q C -1.390 174.441 176.000 -0.282 0.000 0.941 43 Q CA -0.135 55.601 55.803 -0.112 0.000 0.912 43 Q CB 1.422 30.093 28.738 -0.111 0.000 1.192 43 Q HN 0.260 nan 8.270 nan 0.000 0.410 44 F N 0.690 120.624 119.950 -0.026 0.000 2.561 44 F HA 0.311 4.812 4.527 -0.044 0.000 0.321 44 F C 0.011 175.794 175.800 -0.030 0.000 1.065 44 F CA -0.814 57.166 58.000 -0.033 0.000 0.934 44 F CB 1.942 40.917 39.000 -0.041 0.000 1.215 44 F HN 0.371 nan 8.300 nan 0.000 0.471 45 Q N 2.811 122.707 119.800 0.159 0.000 2.322 45 Q HA 0.575 4.887 4.340 -0.047 0.000 0.265 45 Q C -1.478 174.597 176.000 0.125 0.000 0.985 45 Q CA -0.532 55.333 55.803 0.103 0.000 0.849 45 Q CB 1.415 30.183 28.738 0.049 0.000 1.274 45 Q HN 0.686 nan 8.270 nan 0.000 0.449 46 I N 3.606 124.228 120.570 0.088 0.000 2.304 46 I HA 0.245 4.387 4.170 -0.047 0.000 0.291 46 I C -0.207 175.953 176.117 0.071 0.000 1.018 46 I CA -0.270 61.070 61.300 0.066 0.000 1.260 46 I CB 1.345 39.361 38.000 0.027 0.000 1.390 46 I HN 0.620 nan 8.210 nan 0.000 0.475 47 S N 6.466 122.222 115.700 0.093 0.000 2.568 47 S HA 0.688 5.130 4.470 -0.047 0.000 0.293 47 S C -2.875 171.769 174.600 0.073 0.000 1.089 47 S CA -1.856 56.395 58.200 0.086 0.000 0.945 47 S CB 2.039 65.307 63.200 0.113 0.000 1.077 47 S HN 0.167 nan 8.310 nan 0.000 0.485 48 P HA 0.373 nan 4.420 nan 0.000 0.271 48 P C -0.895 176.425 177.300 0.033 0.000 1.216 48 P CA 0.066 63.190 63.100 0.039 0.000 0.771 48 P CB 0.365 32.083 31.700 0.030 0.000 0.864 49 E N 2.849 123.063 120.200 0.023 0.000 2.207 49 E HA 0.506 4.828 4.350 -0.047 0.000 0.250 49 E C 0.582 177.179 176.600 -0.004 0.000 0.890 49 E CA -0.206 56.195 56.400 0.002 0.000 0.749 49 E CB -0.103 29.592 29.700 -0.008 0.000 1.193 49 E HN 0.646 nan 8.360 nan 0.000 0.423 50 G N 4.668 113.465 108.800 -0.006 0.000 2.552 50 G HA2 -0.410 3.522 3.960 -0.047 0.000 0.265 50 G HA3 -0.410 3.522 3.960 -0.047 0.000 0.265 50 G C 0.631 175.531 174.900 -0.000 0.000 1.234 50 G CA 0.395 45.491 45.100 -0.007 0.000 0.944 50 G HN 0.692 nan 8.290 nan 0.000 0.568 51 N N -0.123 118.576 118.700 -0.002 0.000 2.409 51 N HA 0.355 5.067 4.740 -0.047 0.000 0.174 51 N C 1.693 177.206 175.510 0.005 0.000 1.037 51 N CA 1.769 54.821 53.050 0.002 0.000 0.898 51 N CB 0.106 38.593 38.487 0.000 0.000 1.010 51 N HN 1.331 nan 8.380 nan 0.000 0.445 52 G N -1.119 107.683 108.800 0.003 0.000 4.110 52 G HA2 0.305 4.237 3.960 -0.047 0.000 0.292 52 G HA3 0.305 4.237 3.960 -0.047 0.000 0.292 52 G C -0.516 174.391 174.900 0.012 0.000 1.020 52 G CA -0.355 44.749 45.100 0.007 0.000 0.808 52 G HN 0.212 nan 8.290 nan 0.000 0.474 53 E N -0.751 119.458 120.200 0.015 0.000 2.446 53 E HA 0.625 4.948 4.350 -0.047 0.000 0.276 53 E C -1.072 175.555 176.600 0.046 0.000 0.969 53 E CA -1.011 55.406 56.400 0.028 0.000 0.800 53 E CB 3.013 32.718 29.700 0.007 0.000 1.341 53 E HN 0.156 nan 8.360 nan 0.000 0.460 54 V N -1.612 118.351 119.914 0.081 0.000 3.102 54 V HA 0.660 4.752 4.120 -0.047 0.000 0.312 54 V C -1.012 175.171 176.094 0.148 0.000 1.135 54 V CA -0.999 61.356 62.300 0.093 0.000 1.022 54 V CB 1.360 33.227 31.823 0.073 0.000 1.056 54 V HN 0.523 nan 8.190 nan 0.000 0.436 55 L N 2.282 123.592 121.223 0.145 0.000 2.331 55 L HA 0.623 4.935 4.340 -0.047 0.000 0.275 55 L C -0.792 176.201 176.870 0.205 0.000 1.022 55 L CA -0.674 54.298 54.840 0.220 0.000 0.812 55 L CB 1.803 43.993 42.059 0.218 0.000 1.257 55 L HN 0.520 nan 8.230 nan 0.000 0.435 56 L N 3.346 124.689 121.223 0.199 0.000 2.301 56 L HA 0.476 4.788 4.340 -0.047 0.000 0.278 56 L C -0.239 176.820 176.870 0.316 0.000 1.022 56 L CA -0.258 54.644 54.840 0.103 0.000 0.854 56 L CB 1.107 42.987 42.059 -0.298 0.000 1.226 56 L HN 0.530 nan 8.230 nan 0.000 0.429 57 K N 1.945 122.515 120.400 0.283 0.000 2.221 57 K HA 0.356 4.648 4.320 -0.047 0.000 0.258 57 K C -0.076 176.487 176.600 -0.061 0.000 0.944 57 K CA -0.444 55.856 56.287 0.021 0.000 0.823 57 K CB 1.924 34.321 32.500 -0.171 0.000 1.113 57 K HN 0.439 nan 8.250 nan 0.000 0.431 58 S N 2.551 118.091 115.700 -0.266 0.000 2.498 58 S HA -0.004 4.438 4.470 -0.047 0.000 0.281 58 S C 0.864 175.290 174.600 -0.291 0.000 1.265 58 S CA -0.092 57.831 58.200 -0.462 0.000 1.071 58 S CB 0.631 63.621 63.200 -0.349 0.000 0.894 58 S HN 0.702 nan 8.310 nan 0.000 0.491 59 T N 4.715 119.104 114.554 -0.274 0.000 2.746 59 T HA -0.073 4.249 4.350 -0.047 0.000 0.267 59 T C 1.534 176.153 174.700 -0.135 0.000 1.039 59 T CA 1.315 63.318 62.100 -0.162 0.000 1.142 59 T CB -0.153 68.633 68.868 -0.136 0.000 0.866 59 T HN 0.671 nan 8.240 nan 0.000 0.444 60 E N 0.566 120.685 120.200 -0.135 0.000 2.250 60 E HA 0.004 4.327 4.350 -0.047 0.000 0.192 60 E C 2.408 178.981 176.600 -0.046 0.000 0.986 60 E CA 1.200 57.551 56.400 -0.083 0.000 0.849 60 E CB -0.054 29.595 29.700 -0.085 0.000 0.797 60 E HN 0.703 nan 8.360 nan 0.000 0.482 61 T N -4.194 110.320 114.554 -0.067 0.000 2.959 61 T HA 0.311 4.634 4.350 -0.047 0.000 0.254 61 T C 1.524 176.162 174.700 -0.103 0.000 1.003 61 T CA 0.740 62.804 62.100 -0.061 0.000 0.950 61 T CB 0.743 69.576 68.868 -0.058 0.000 1.090 61 T HN 0.161 nan 8.240 nan 0.000 0.503 62 G N 1.480 110.185 108.800 -0.159 0.000 2.162 62 G HA2 -0.266 3.666 3.960 -0.047 0.000 0.260 62 G HA3 -0.266 3.666 3.960 -0.047 0.000 0.260 62 G C -0.119 174.579 174.900 -0.336 0.000 0.976 62 G CA 0.305 45.270 45.100 -0.224 0.000 0.655 62 G HN 0.710 nan 8.290 nan 0.000 0.533 63 Q N -0.738 118.913 119.800 -0.248 0.000 2.299 63 Q HA 0.558 4.870 4.340 -0.047 0.000 0.246 63 Q C -0.426 175.422 176.000 -0.254 0.000 0.935 63 Q CA -0.310 55.380 55.803 -0.190 0.000 0.887 63 Q CB 0.694 29.395 28.738 -0.062 0.000 1.223 63 Q HN 0.462 nan 8.270 nan 0.000 0.439 64 Y N 0.794 121.141 120.300 0.079 0.000 2.361 64 Y HA 0.250 4.771 4.550 -0.047 0.000 0.332 64 Y C -0.072 175.922 175.900 0.156 0.000 1.101 64 Y CA -0.990 57.184 58.100 0.124 0.000 1.137 64 Y CB 0.831 39.362 38.460 0.118 0.000 1.207 64 Y HN 0.468 nan 8.280 nan 0.000 0.463 65 L N 4.344 125.779 121.223 0.353 0.000 2.416 65 L HA 0.296 4.608 4.340 -0.047 0.000 0.272 65 L C -0.196 176.925 176.870 0.419 0.000 1.161 65 L CA 0.103 55.125 54.840 0.303 0.000 0.845 65 L CB 0.283 42.418 42.059 0.127 0.000 1.119 65 L HN 0.742 nan 8.230 nan 0.000 0.464 66 R N 5.089 125.783 120.500 0.323 0.000 2.574 66 R HA 0.589 4.901 4.340 -0.047 0.000 0.288 66 R C -1.581 174.835 176.300 0.195 0.000 1.004 66 R CA -0.615 55.635 56.100 0.250 0.000 0.895 66 R CB 1.097 31.496 30.300 0.165 0.000 1.191 66 R HN 0.700 nan 8.270 nan 0.000 0.444 67 I N 4.304 124.945 120.570 0.118 0.000 2.330 67 I HA 0.265 4.407 4.170 -0.047 0.000 0.289 67 I C -0.154 175.946 176.117 -0.028 0.000 1.001 67 I CA -0.971 60.365 61.300 0.060 0.000 1.193 67 I CB 1.505 39.529 38.000 0.039 0.000 1.345 67 I HN 0.553 nan 8.210 nan 0.000 0.461 68 N N 7.735 126.390 118.700 -0.075 0.000 2.483 68 N HA 0.212 4.924 4.740 -0.047 0.000 0.269 68 N C -1.787 173.620 175.510 -0.172 0.000 1.209 68 N CA -1.400 51.519 53.050 -0.217 0.000 0.969 68 N CB 0.911 39.304 38.487 -0.157 0.000 1.173 68 N HN 0.252 nan 8.380 nan 0.000 0.475 69 P HA -0.154 nan 4.420 nan 0.000 0.217 69 P C 0.538 177.804 177.300 -0.056 0.000 1.148 69 P CA 1.355 64.395 63.100 -0.101 0.000 0.828 69 P CB 0.100 31.745 31.700 -0.090 0.000 0.783 70 D N -1.993 118.371 120.400 -0.061 0.000 2.363 70 D HA 0.044 4.657 4.640 -0.047 0.000 0.226 70 D C 1.428 177.719 176.300 -0.015 0.000 1.020 70 D CA 0.815 54.797 54.000 -0.031 0.000 0.892 70 D CB -0.947 39.835 40.800 -0.030 0.000 0.900 70 D HN 0.255 nan 8.370 nan 0.000 0.531 71 G N -0.115 108.676 108.800 -0.015 0.000 2.194 71 G HA2 -0.263 3.669 3.960 -0.047 0.000 0.236 71 G HA3 -0.263 3.669 3.960 -0.047 0.000 0.236 71 G C 0.509 175.421 174.900 0.019 0.000 0.987 71 G CA 0.381 45.487 45.100 0.010 0.000 0.635 71 G HN 0.780 nan 8.290 nan 0.000 0.520 72 T N -1.331 113.226 114.554 0.006 0.000 2.868 72 T HA 0.619 4.941 4.350 -0.047 0.000 0.292 72 T C -0.014 174.706 174.700 0.032 0.000 1.028 72 T CA -0.078 62.032 62.100 0.017 0.000 1.059 72 T CB 2.622 71.493 68.868 0.005 0.000 0.991 72 T HN 0.891 nan 8.240 nan 0.000 0.531 73 V N 3.569 123.515 119.914 0.053 0.000 2.531 73 V HA 0.574 4.666 4.120 -0.047 0.000 0.301 73 V C -0.783 175.357 176.094 0.077 0.000 1.034 73 V CA -0.744 61.606 62.300 0.083 0.000 0.865 73 V CB 1.489 33.379 31.823 0.111 0.000 0.995 73 V HN 1.213 nan 8.190 nan 0.000 0.424 74 D N 3.086 123.537 120.400 0.085 0.000 2.744 74 D HA 0.685 5.297 4.640 -0.047 0.000 0.304 74 D C 0.007 176.368 176.300 0.103 0.000 1.179 74 D CA -0.401 53.644 54.000 0.076 0.000 1.024 74 D CB 1.815 42.644 40.800 0.048 0.000 1.453 74 D HN 0.620 nan 8.370 nan 0.000 0.529 75 G N -1.537 107.314 108.800 0.084 0.000 2.601 75 G HA2 0.572 4.504 3.960 -0.047 0.000 0.317 75 G HA3 0.572 4.504 3.960 -0.047 0.000 0.317 75 G C -0.046 174.911 174.900 0.095 0.000 1.246 75 G CA -0.846 44.314 45.100 0.100 0.000 1.012 75 G HN 0.383 nan 8.290 nan 0.000 0.494 76 R N -0.870 119.727 120.500 0.162 0.000 2.538 76 R HA 0.114 4.426 4.340 -0.047 0.000 0.372 76 R C -0.646 175.772 176.300 0.197 0.000 0.950 76 R CA -0.398 55.830 56.100 0.213 0.000 1.168 76 R CB 0.915 31.279 30.300 0.106 0.000 1.542 76 R HN 0.484 nan 8.270 nan 0.000 0.536 77 D N 1.736 122.221 120.400 0.142 0.000 2.383 77 D HA 0.000 4.612 4.640 -0.047 0.000 0.245 77 D C 1.014 177.337 176.300 0.038 0.000 1.263 77 D CA 0.093 54.141 54.000 0.080 0.000 0.936 77 D CB 0.699 41.535 40.800 0.060 0.000 1.053 77 D HN -0.043 nan 8.370 nan 0.000 0.507 78 R N 1.764 122.272 120.500 0.012 0.000 2.285 78 R HA -0.088 4.224 4.340 -0.047 0.000 0.213 78 R C 1.677 177.918 176.300 -0.099 0.000 1.068 78 R CA 1.243 57.278 56.100 -0.109 0.000 1.004 78 R CB 0.094 30.355 30.300 -0.065 0.000 0.873 78 R HN 0.367 nan 8.270 nan 0.000 0.467 79 S N -1.041 114.633 115.700 -0.043 0.000 2.593 79 S HA -0.018 4.424 4.470 -0.047 0.000 0.217 79 S C 0.268 174.845 174.600 -0.039 0.000 0.966 79 S CA -0.242 57.934 58.200 -0.040 0.000 0.914 79 S CB 0.141 63.330 63.200 -0.018 0.000 0.776 79 S HN 0.161 nan 8.310 nan 0.000 0.523 80 D N 3.269 123.652 120.400 -0.028 0.000 2.339 80 D HA 0.264 4.876 4.640 -0.047 0.000 0.241 80 D C -1.588 174.679 176.300 -0.055 0.000 1.183 80 D CA -2.250 51.753 54.000 0.005 0.000 0.859 80 D CB 1.766 42.607 40.800 0.069 0.000 1.067 80 D HN 0.095 nan 8.370 nan 0.000 0.484 81 P HA -0.077 nan 4.420 nan 0.000 0.234 81 P C 0.317 177.431 177.300 -0.309 0.000 1.167 81 P CA 0.651 63.611 63.100 -0.233 0.000 0.763 81 P CB 0.024 31.549 31.700 -0.291 0.000 0.835 82 H N -0.011 118.998 119.070 -0.102 0.000 2.556 82 H HA 0.095 4.623 4.556 -0.047 0.000 0.268 82 H C 1.831 177.069 175.328 -0.150 0.000 0.996 82 H CA 0.342 56.308 56.048 -0.136 0.000 1.157 82 H CB -0.660 29.051 29.762 -0.086 0.000 1.355 82 H HN 0.282 nan 8.280 nan 0.000 0.597 83 I N -2.162 118.394 120.570 -0.023 0.000 3.793 83 I HA 0.092 4.235 4.170 -0.047 0.000 0.315 83 I C -0.023 176.109 176.117 0.025 0.000 1.275 83 I CA 0.010 61.345 61.300 0.058 0.000 1.214 83 I CB 0.141 38.167 38.000 0.043 0.000 1.018 83 I HN 0.004 nan 8.210 nan 0.000 0.439 84 Q N 1.635 121.339 119.800 -0.160 0.000 2.286 84 Q HA 0.494 4.806 4.340 -0.047 0.000 0.257 84 Q C -1.405 174.415 176.000 -0.301 0.000 0.941 84 Q CA -0.087 55.643 55.803 -0.122 0.000 0.912 84 Q CB 1.427 30.081 28.738 -0.140 0.000 1.192 84 Q HN 0.276 nan 8.270 nan 0.000 0.410 85 F N 0.551 120.479 119.950 -0.036 0.000 2.579 85 F HA 0.376 4.873 4.527 -0.050 0.000 0.324 85 F C 0.071 175.851 175.800 -0.033 0.000 1.058 85 F CA -0.886 57.090 58.000 -0.040 0.000 0.944 85 F CB 1.950 40.923 39.000 -0.046 0.000 1.245 85 F HN 0.322 nan 8.300 nan 0.000 0.477 86 Q N 1.941 121.840 119.800 0.166 0.000 2.337 86 Q HA 0.575 4.887 4.340 -0.047 0.000 0.266 86 Q C -1.183 174.895 176.000 0.129 0.000 1.023 86 Q CA -0.695 55.173 55.803 0.108 0.000 0.829 86 Q CB 2.981 31.753 28.738 0.056 0.000 1.306 86 Q HN 0.490 nan 8.270 nan 0.000 0.449 87 I N 2.125 122.747 120.570 0.088 0.000 2.331 87 I HA 0.218 4.360 4.170 -0.047 0.000 0.292 87 I C -0.067 176.095 176.117 0.075 0.000 0.998 87 I CA -0.346 60.996 61.300 0.069 0.000 1.267 87 I CB 1.220 39.238 38.000 0.030 0.000 1.386 87 I HN 0.529 nan 8.210 nan 0.000 0.476 88 S N 6.621 122.378 115.700 0.095 0.000 2.596 88 S HA 0.558 5.000 4.470 -0.047 0.000 0.318 88 S C -2.685 171.954 174.600 0.065 0.000 1.097 88 S CA -1.774 56.477 58.200 0.085 0.000 1.080 88 S CB 1.580 64.850 63.200 0.117 0.000 0.991 88 S HN 0.216 nan 8.310 nan 0.000 0.471 89 P HA 0.227 nan 4.420 nan 0.000 0.265 89 P C 0.267 177.582 177.300 0.026 0.000 1.193 89 P CA 0.236 63.357 63.100 0.034 0.000 0.765 89 P CB 0.748 32.464 31.700 0.027 0.000 0.823 90 E N 2.534 122.745 120.200 0.018 0.000 2.378 90 E HA 0.330 4.652 4.350 -0.047 0.000 0.200 90 E C 0.189 176.787 176.600 -0.003 0.000 0.882 90 E CA 0.962 57.364 56.400 0.002 0.000 1.061 90 E CB 0.109 29.805 29.700 -0.007 0.000 1.049 90 E HN 0.568 nan 8.360 nan 0.000 0.494 91 G N 1.607 110.407 108.800 -0.000 0.000 2.911 91 G HA2 -0.119 3.813 3.960 -0.047 0.000 0.686 91 G HA3 -0.119 3.813 3.960 -0.047 0.000 0.686 91 G C -0.973 173.920 174.900 -0.012 0.000 1.136 91 G CA -0.322 44.775 45.100 -0.004 0.000 0.764 91 G HN 0.391 nan 8.290 nan 0.000 0.626 92 N N 1.438 120.131 118.700 -0.010 0.000 2.457 92 N HA 0.542 5.254 4.740 -0.047 0.000 0.250 92 N C 1.237 176.748 175.510 0.001 0.000 0.982 92 N CA 0.210 53.258 53.050 -0.003 0.000 0.941 92 N CB 1.336 39.821 38.487 -0.004 0.000 1.120 92 N HN 2.331 nan 8.380 nan 0.000 0.505 93 G N 1.744 110.549 108.800 0.008 0.000 2.241 93 G HA2 -0.265 3.667 3.960 -0.047 0.000 0.244 93 G HA3 -0.265 3.667 3.960 -0.047 0.000 0.244 93 G C -0.258 174.655 174.900 0.022 0.000 0.998 93 G CA -0.077 45.032 45.100 0.015 0.000 0.621 93 G HN 0.625 nan 8.290 nan 0.000 0.519 94 E N 0.351 120.561 120.200 0.017 0.000 2.343 94 E HA 0.533 4.855 4.350 -0.047 0.000 0.269 94 E C 0.418 177.044 176.600 0.043 0.000 1.047 94 E CA -0.016 56.401 56.400 0.027 0.000 0.874 94 E CB 2.261 31.961 29.700 0.000 0.000 1.033 94 E HN 0.872 nan 8.360 nan 0.000 0.409 95 V N -0.391 119.571 119.914 0.080 0.000 3.102 95 V HA 0.600 4.692 4.120 -0.047 0.000 0.312 95 V C -0.735 175.443 176.094 0.140 0.000 1.135 95 V CA -1.125 61.227 62.300 0.087 0.000 1.022 95 V CB 1.418 33.283 31.823 0.071 0.000 1.056 95 V HN 0.496 nan 8.190 nan 0.000 0.436 96 L N 2.075 123.376 121.223 0.130 0.000 2.331 96 L HA 0.618 4.930 4.340 -0.047 0.000 0.275 96 L C -0.810 176.185 176.870 0.209 0.000 1.022 96 L CA -0.654 54.303 54.840 0.196 0.000 0.812 96 L CB 1.801 43.940 42.059 0.132 0.000 1.257 96 L HN 0.515 nan 8.230 nan 0.000 0.435 97 L N 3.418 124.775 121.223 0.223 0.000 2.301 97 L HA 0.455 4.767 4.340 -0.047 0.000 0.278 97 L C -0.268 176.814 176.870 0.353 0.000 1.022 97 L CA -0.268 54.652 54.840 0.133 0.000 0.854 97 L CB 1.238 43.142 42.059 -0.259 0.000 1.226 97 L HN 0.521 nan 8.230 nan 0.000 0.429 98 K N 2.272 122.864 120.400 0.320 0.000 2.274 98 K HA 0.322 4.614 4.320 -0.047 0.000 0.262 98 K C -0.052 176.506 176.600 -0.071 0.000 0.961 98 K CA -0.397 55.919 56.287 0.048 0.000 0.833 98 K CB 1.762 34.197 32.500 -0.109 0.000 1.102 98 K HN 0.431 nan 8.250 nan 0.000 0.436 99 S N 2.668 118.190 115.700 -0.296 0.000 2.515 99 S HA -0.045 4.397 4.470 -0.047 0.000 0.285 99 S C 1.363 175.755 174.600 -0.347 0.000 1.265 99 S CA 0.250 58.118 58.200 -0.553 0.000 1.079 99 S CB 0.502 63.463 63.200 -0.399 0.000 0.877 99 S HN 0.771 nan 8.310 nan 0.000 0.493 100 T N 2.288 116.645 114.554 -0.329 0.000 2.857 100 T HA -0.075 4.247 4.350 -0.047 0.000 0.266 100 T C 1.472 176.057 174.700 -0.192 0.000 1.048 100 T CA 1.233 63.208 62.100 -0.209 0.000 1.139 100 T CB -0.416 68.354 68.868 -0.163 0.000 0.874 100 T HN 0.677 nan 8.240 nan 0.000 0.455 101 E N 1.729 121.793 120.200 -0.228 0.000 2.107 101 E HA -0.067 4.255 4.350 -0.047 0.000 0.191 101 E C 2.100 178.632 176.600 -0.112 0.000 0.982 101 E CA 1.651 57.926 56.400 -0.209 0.000 0.809 101 E CB -0.237 29.227 29.700 -0.393 0.000 0.756 101 E HN 0.795 nan 8.360 nan 0.000 0.459 102 T N -3.614 110.886 114.554 -0.091 0.000 3.010 102 T HA 0.454 4.776 4.350 -0.047 0.000 0.257 102 T C 0.940 175.579 174.700 -0.101 0.000 1.020 102 T CA 0.156 62.224 62.100 -0.052 0.000 0.938 102 T CB 0.251 69.115 68.868 -0.007 0.000 1.049 102 T HN 0.328 nan 8.240 nan 0.000 0.522 108 Y N 0.650 121.006 120.300 0.093 0.000 2.308 108 Y HA 0.407 4.935 4.550 -0.037 0.000 0.329 108 Y C 0.183 176.188 175.900 0.174 0.000 1.111 108 Y CA -0.888 57.295 58.100 0.139 0.000 1.179 108 Y CB 0.722 39.261 38.460 0.131 0.000 1.201 108 Y HN 0.468 nan 8.280 nan 0.000 0.483 109 L N 4.233 125.670 121.223 0.357 0.000 2.485 109 L HA 0.201 4.513 4.340 -0.047 0.000 0.275 109 L C -0.036 177.087 176.870 0.421 0.000 1.207 109 L CA 0.288 55.310 54.840 0.303 0.000 0.855 109 L CB 0.177 42.300 42.059 0.107 0.000 1.114 109 L HN 0.745 nan 8.230 nan 0.000 0.485 110 R N 4.854 125.552 120.500 0.331 0.000 2.564 110 R HA 0.579 4.891 4.340 -0.047 0.000 0.284 110 R C -1.600 174.816 176.300 0.193 0.000 1.031 110 R CA -0.593 55.662 56.100 0.258 0.000 0.904 110 R CB 1.047 31.452 30.300 0.175 0.000 1.199 110 R HN 0.655 nan 8.270 nan 0.000 0.443 111 I N 4.118 124.755 120.570 0.112 0.000 2.339 111 I HA 0.291 4.433 4.170 -0.047 0.000 0.290 111 I C -0.186 175.900 176.117 -0.052 0.000 0.994 111 I CA -1.039 60.289 61.300 0.047 0.000 1.191 111 I CB 1.578 39.596 38.000 0.030 0.000 1.343 111 I HN 0.540 nan 8.210 nan 0.000 0.458 112 N N 7.561 126.208 118.700 -0.089 0.000 2.493 112 N HA 0.256 4.968 4.740 -0.047 0.000 0.275 112 N C -1.835 173.580 175.510 -0.158 0.000 1.186 112 N CA -1.551 51.365 53.050 -0.223 0.000 0.978 112 N CB 1.100 39.487 38.487 -0.167 0.000 1.184 112 N HN 0.259 nan 8.380 nan 0.000 0.487 113 P HA -0.134 nan 4.420 nan 0.000 0.219 113 P C 0.461 177.732 177.300 -0.049 0.000 1.146 113 P CA 1.248 64.299 63.100 -0.080 0.000 0.808 113 P CB 0.115 31.779 31.700 -0.059 0.000 0.779 114 D N -1.898 118.470 120.400 -0.054 0.000 2.363 114 D HA 0.056 4.668 4.640 -0.047 0.000 0.226 114 D C 1.448 177.741 176.300 -0.012 0.000 1.020 114 D CA 0.734 54.718 54.000 -0.027 0.000 0.892 114 D CB -0.969 39.816 40.800 -0.026 0.000 0.900 114 D HN 0.241 nan 8.370 nan 0.000 0.531 115 G N -0.065 108.727 108.800 -0.012 0.000 2.175 115 G HA2 -0.268 3.665 3.960 -0.047 0.000 0.244 115 G HA3 -0.268 3.665 3.960 -0.047 0.000 0.244 115 G C 0.511 175.424 174.900 0.021 0.000 0.982 115 G CA 0.409 45.516 45.100 0.011 0.000 0.641 115 G HN 0.774 nan 8.290 nan 0.000 0.527 116 T N -1.378 113.180 114.554 0.006 0.000 2.868 116 T HA 0.632 4.954 4.350 -0.047 0.000 0.292 116 T C 0.001 174.721 174.700 0.032 0.000 1.028 116 T CA -0.092 62.018 62.100 0.017 0.000 1.059 116 T CB 2.659 71.530 68.868 0.005 0.000 0.991 116 T HN 0.894 nan 8.240 nan 0.000 0.531 117 V N 3.283 123.229 119.914 0.054 0.000 2.588 117 V HA 0.617 4.709 4.120 -0.047 0.000 0.304 117 V C -0.828 175.314 176.094 0.080 0.000 1.042 117 V CA -0.740 61.611 62.300 0.084 0.000 0.877 117 V CB 1.576 33.466 31.823 0.112 0.000 0.996 117 V HN 1.233 nan 8.190 nan 0.000 0.425 118 D N 2.844 123.299 120.400 0.092 0.000 2.812 118 D HA 0.703 5.315 4.640 -0.047 0.000 0.318 118 D C -0.011 176.358 176.300 0.114 0.000 1.234 118 D CA -0.278 53.773 54.000 0.085 0.000 0.989 118 D CB 1.525 42.358 40.800 0.055 0.000 1.442 118 D HN 0.664 nan 8.370 nan 0.000 0.537 124 D N 2.384 122.892 120.400 0.181 0.000 2.383 124 D HA 0.053 4.665 4.640 -0.047 0.000 0.245 124 D C 1.032 177.371 176.300 0.066 0.000 1.263 124 D CA 0.198 54.265 54.000 0.111 0.000 0.936 124 D CB 0.633 41.479 40.800 0.077 0.000 1.053 124 D HN 0.049 nan 8.370 nan 0.000 0.507 125 R N 1.839 122.357 120.500 0.030 0.000 2.241 125 R HA -0.103 4.209 4.340 -0.047 0.000 0.224 125 R C 1.455 177.661 176.300 -0.156 0.000 1.101 125 R CA 1.195 57.186 56.100 -0.183 0.000 0.995 125 R CB 0.164 30.393 30.300 -0.117 0.000 0.870 125 R HN 0.413 nan 8.270 nan 0.000 0.463 126 S N -0.722 114.936 115.700 -0.069 0.000 2.575 126 S HA -0.007 4.435 4.470 -0.047 0.000 0.215 126 S C 0.253 174.816 174.600 -0.062 0.000 0.966 126 S CA -0.489 57.673 58.200 -0.064 0.000 0.911 126 S CB 0.195 63.373 63.200 -0.036 0.000 0.780 126 S HN 0.130 nan 8.310 nan 0.000 0.514 127 D N 3.641 124.015 120.400 -0.045 0.000 2.401 127 D HA 0.141 4.753 4.640 -0.047 0.000 0.254 127 D C -1.360 174.887 176.300 -0.089 0.000 1.192 127 D CA -1.677 52.310 54.000 -0.021 0.000 0.885 127 D CB 1.663 42.497 40.800 0.057 0.000 1.147 127 D HN 0.126 nan 8.370 nan 0.000 0.478 128 P HA -0.081 nan 4.420 nan 0.000 0.229 128 P C 0.351 177.458 177.300 -0.322 0.000 1.160 128 P CA 0.868 63.801 63.100 -0.278 0.000 0.777 128 P CB 0.073 31.553 31.700 -0.365 0.000 0.814 129 H N -0.036 118.981 119.070 -0.088 0.000 2.547 129 H HA 0.149 4.691 4.556 -0.022 0.000 0.266 129 H C 1.784 177.030 175.328 -0.135 0.000 0.988 129 H CA 0.212 56.189 56.048 -0.118 0.000 1.147 129 H CB -0.561 29.159 29.762 -0.070 0.000 1.365 129 H HN 0.253 nan 8.280 nan 0.000 0.589 130 I N -2.030 118.534 120.570 -0.010 0.000 3.883 130 I HA 0.163 4.305 4.170 -0.047 0.000 0.326 130 I C -0.239 175.901 176.117 0.038 0.000 1.283 130 I CA -0.226 61.118 61.300 0.073 0.000 1.161 130 I CB 0.299 38.346 38.000 0.079 0.000 1.012 130 I HN -0.089 nan 8.210 nan 0.000 0.421 131 Q N 1.566 121.281 119.800 -0.141 0.000 2.267 131 Q HA 0.551 4.863 4.340 -0.047 0.000 0.255 131 Q C -1.374 174.452 176.000 -0.291 0.000 0.923 131 Q CA 0.371 56.107 55.803 -0.111 0.000 0.925 131 Q CB 1.285 29.948 28.738 -0.125 0.000 1.195 131 Q HN 0.318 nan 8.270 nan 0.000 0.417 132 F N 0.693 120.622 119.950 -0.035 0.000 2.577 132 F HA 0.421 4.926 4.527 -0.037 0.000 0.318 132 F C -0.108 175.672 175.800 -0.033 0.000 1.065 132 F CA -0.921 57.055 58.000 -0.039 0.000 0.929 132 F CB 1.988 40.960 39.000 -0.047 0.000 1.237 132 F HN 0.301 nan 8.300 nan 0.000 0.468 133 Q N 2.357 122.245 119.800 0.147 0.000 2.322 133 Q HA 0.556 4.868 4.340 -0.047 0.000 0.265 133 Q C -0.993 175.083 176.000 0.126 0.000 0.985 133 Q CA -0.354 55.510 55.803 0.101 0.000 0.849 133 Q CB 2.216 30.985 28.738 0.051 0.000 1.274 133 Q HN 0.466 nan 8.270 nan 0.000 0.449 134 I N 2.268 122.892 120.570 0.090 0.000 2.342 134 I HA 0.332 4.475 4.170 -0.047 0.000 0.291 134 I C -0.159 176.003 176.117 0.075 0.000 1.010 134 I CA -0.254 61.088 61.300 0.071 0.000 1.308 134 I CB 0.958 38.976 38.000 0.030 0.000 1.400 134 I HN 0.588 nan 8.210 nan 0.000 0.488 135 S N 6.093 121.849 115.700 0.093 0.000 2.541 135 S HA 0.616 5.058 4.470 -0.047 0.000 0.280 135 S C -2.892 171.749 174.600 0.069 0.000 1.112 135 S CA -1.753 56.495 58.200 0.081 0.000 0.925 135 S CB 2.001 65.261 63.200 0.100 0.000 1.067 135 S HN 0.185 nan 8.310 nan 0.000 0.479 136 P HA 0.173 nan 4.420 nan 0.000 0.266 136 P C 0.061 177.378 177.300 0.028 0.000 1.195 136 P CA 0.028 63.150 63.100 0.036 0.000 0.768 136 P CB 0.415 32.131 31.700 0.027 0.000 0.838 137 E N 0.000 120.209 120.200 0.015 0.000 2.725 137 E HA 0.000 4.322 4.350 -0.047 0.000 0.291 137 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 137 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440