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 2j57_1_L DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.721 174.700 0.035 0.000 1.109 7 T CA 0.000 62.121 62.100 0.035 0.000 1.349 7 T CB 0.000 68.883 68.868 0.026 0.000 0.612 8 D N 4.226 124.648 120.400 0.038 0.000 2.441 8 D HA 0.398 5.039 4.640 0.001 0.000 0.221 8 D C -0.877 175.452 176.300 0.049 0.000 1.156 8 D CA -2.195 51.827 54.000 0.037 0.000 0.896 8 D CB 1.773 42.592 40.800 0.031 0.000 1.028 8 D HN 0.160 nan 8.370 nan 0.000 0.509 9 P HA -0.082 nan 4.420 nan 0.000 0.220 9 P C 0.958 178.292 177.300 0.057 0.000 1.148 9 P CA 0.585 63.718 63.100 0.055 0.000 0.803 9 P CB 0.488 32.212 31.700 0.039 0.000 0.782 10 R N -0.366 120.161 120.500 0.045 0.000 2.276 10 R HA 0.276 4.617 4.340 0.001 0.000 0.196 10 R C 1.109 177.439 176.300 0.050 0.000 0.961 10 R CA -0.024 56.101 56.100 0.041 0.000 1.024 10 R CB -0.147 30.170 30.300 0.028 0.000 0.940 10 R HN 0.128 nan 8.270 nan 0.000 0.480 11 A N 1.925 124.780 122.820 0.057 0.000 2.445 11 A HA 0.061 4.382 4.320 0.001 0.000 0.242 11 A C -0.098 177.539 177.584 0.088 0.000 1.075 11 A CA -0.267 51.806 52.037 0.059 0.000 0.777 11 A CB 0.201 19.231 19.000 0.050 0.000 1.013 11 A HN 0.185 nan 8.150 nan 0.000 0.493 12 K N 1.073 121.521 120.400 0.079 0.000 2.569 12 K HA -0.101 4.219 4.320 0.001 0.000 0.280 12 K C -0.448 176.259 176.600 0.179 0.000 0.984 12 K CA 0.223 56.578 56.287 0.114 0.000 1.064 12 K CB 0.215 32.760 32.500 0.075 0.000 0.866 12 K HN 0.654 nan 8.250 nan 0.000 0.492 13 W N 4.620 125.936 121.300 0.027 0.000 2.264 13 W HA 0.142 4.799 4.660 -0.004 0.000 0.331 13 W C -0.942 175.610 176.519 0.055 0.000 1.364 13 W CA -0.096 57.276 57.345 0.046 0.000 1.253 13 W CB 0.498 29.993 29.460 0.057 0.000 1.215 13 W HN 0.160 nan 8.180 nan 0.000 0.561 14 V N 9.419 129.119 119.914 -0.356 0.000 2.357 14 V HA 0.252 4.372 4.120 0.001 0.000 0.281 14 V C -1.770 173.942 176.094 -0.638 0.000 1.015 14 V CA -1.885 60.220 62.300 -0.325 0.000 0.827 14 V CB 1.056 32.778 31.823 -0.169 0.000 1.018 14 V HN 0.414 nan 8.190 nan 0.000 0.432 15 P HA 0.395 nan 4.420 nan 0.000 0.275 15 P C -1.108 176.056 177.300 -0.226 0.000 1.227 15 P CA -0.321 62.399 63.100 -0.633 0.000 0.781 15 P CB 1.316 32.885 31.700 -0.217 0.000 0.906 16 Q N 0.526 120.250 119.800 -0.125 0.000 2.416 16 Q HA 0.566 4.906 4.340 0.001 0.000 0.279 16 Q C -0.830 175.289 176.000 0.198 0.000 1.101 16 Q CA -0.516 55.302 55.803 0.025 0.000 0.830 16 Q CB 0.905 29.663 28.738 0.034 0.000 1.402 16 Q HN 0.198 nan 8.270 nan 0.000 0.445 17 D N -0.764 119.770 120.400 0.224 0.000 2.720 17 D HA 0.190 4.831 4.640 0.001 0.000 0.285 17 D C -0.530 175.960 176.300 0.316 0.000 1.359 17 D CA 0.049 54.288 54.000 0.398 0.000 0.818 17 D CB -0.067 40.834 40.800 0.169 0.000 1.108 17 D HN 0.683 nan 8.370 nan 0.000 0.474 18 N N -1.188 117.656 118.700 0.240 0.000 2.273 18 N HA 0.122 4.862 4.740 0.001 0.000 0.192 18 N C -0.462 175.091 175.510 0.071 0.000 1.132 18 N CA -0.281 52.847 53.050 0.130 0.000 0.887 18 N CB 0.695 39.227 38.487 0.076 0.000 1.048 18 N HN -0.087 nan 8.380 nan 0.000 0.490 19 D N 0.329 120.777 120.400 0.080 0.000 2.470 19 D HA 0.133 4.774 4.640 0.001 0.000 0.233 19 D C 0.428 176.649 176.300 -0.131 0.000 1.372 19 D CA -0.630 53.355 54.000 -0.026 0.000 0.994 19 D CB 1.242 42.060 40.800 0.029 0.000 1.377 19 D HN 0.198 nan 8.370 nan 0.000 0.586 20 I N 0.425 120.767 120.570 -0.381 0.000 2.928 20 I HA 0.031 4.201 4.170 0.001 0.000 0.266 20 I C 1.094 177.212 176.117 0.002 0.000 1.234 20 I CA 0.492 61.450 61.300 -0.570 0.000 1.483 20 I CB 0.131 37.701 38.000 -0.717 0.000 1.097 20 I HN 0.199 nan 8.210 nan 0.000 0.455 21 Q N 1.795 121.601 119.800 0.010 0.000 2.403 21 Q HA 0.336 4.676 4.340 0.001 0.000 0.203 21 Q C 0.773 176.839 176.000 0.111 0.000 0.932 21 Q CA 0.195 56.036 55.803 0.064 0.000 0.945 21 Q CB 0.387 29.137 28.738 0.021 0.000 1.045 21 Q HN 0.682 nan 8.270 nan 0.000 0.511 22 A N -0.373 122.539 122.820 0.153 0.000 2.303 22 A HA 0.192 4.513 4.320 0.001 0.000 0.317 22 A C 0.723 178.503 177.584 0.325 0.000 1.149 22 A CA -0.650 51.498 52.037 0.185 0.000 0.822 22 A CB 0.837 19.920 19.000 0.139 0.000 1.131 22 A HN 0.364 nan 8.150 nan 0.000 0.493 23 c N 0.597 119.366 118.600 0.281 0.000 2.472 23 c HA -0.016 4.555 4.570 0.001 0.000 0.278 23 c C 1.487 175.905 174.090 0.546 0.000 1.447 23 c CA 0.944 57.494 56.329 0.368 0.000 1.773 23 c CB -1.290 41.374 42.510 0.256 0.000 1.793 23 c HN 0.907 nan 8.230 nan 0.000 0.544 24 D N -1.067 119.548 120.400 0.358 0.000 2.325 24 D HA -0.041 4.599 4.640 0.001 0.000 0.225 24 D C 0.280 176.615 176.300 0.057 0.000 1.096 24 D CA -0.390 53.677 54.000 0.111 0.000 0.844 24 D CB -0.694 39.995 40.800 -0.184 0.000 0.925 24 D HN 0.508 nan 8.370 nan 0.000 0.513 25 Y N 2.402 122.787 120.300 0.141 0.000 2.425 25 Y HA 0.086 4.634 4.550 -0.004 0.000 0.331 25 Y C 1.680 177.587 175.900 0.012 0.000 1.157 25 Y CA -1.076 57.002 58.100 -0.036 0.000 1.372 25 Y CB 0.564 38.870 38.460 -0.258 0.000 1.253 25 Y HN 0.105 nan 8.280 nan 0.000 0.536 26 W N 5.838 126.695 121.300 -0.740 0.000 2.363 26 W HA -0.163 4.502 4.660 0.009 0.000 0.296 26 W C 0.957 177.447 176.519 -0.048 0.000 1.212 26 W CA 1.419 58.609 57.345 -0.258 0.000 1.260 26 W CB -0.604 28.673 29.460 -0.304 0.000 1.131 26 W HN 0.598 nan 8.180 nan 0.000 0.530 27 R N 0.076 119.633 120.500 -1.572 0.000 2.293 27 R HA -0.118 4.223 4.340 0.001 0.000 0.219 27 R C 1.043 177.339 176.300 -0.007 0.000 1.091 27 R CA 1.032 56.583 56.100 -0.915 0.000 1.004 27 R CB -0.666 29.044 30.300 -0.983 0.000 0.865 27 R HN 0.274 nan 8.270 nan 0.000 0.469 28 H N -0.151 119.011 119.070 0.154 0.000 2.538 28 H HA 0.043 4.610 4.556 0.018 0.000 0.286 28 H C 1.865 177.175 175.328 -0.029 0.000 1.035 28 H CA -0.721 55.471 56.048 0.239 0.000 1.169 28 H CB -0.499 29.451 29.762 0.314 0.000 1.417 28 H HN 0.339 nan 8.280 nan 0.000 0.567 29 c N -1.244 117.337 118.600 -0.032 0.000 2.437 29 c HA 0.079 4.650 4.570 0.001 0.000 0.283 29 c C 1.709 175.462 174.090 -0.562 0.000 1.424 29 c CA 0.657 56.536 56.329 -0.749 0.000 1.782 29 c CB -0.473 41.826 42.510 -0.353 0.000 1.833 29 c HN 0.405 nan 8.230 nan 0.000 0.532 30 S N -0.560 114.881 115.700 -0.432 0.000 2.941 30 S HA 0.403 4.874 4.470 0.001 0.000 0.248 30 S C -0.190 173.792 174.600 -1.030 0.000 0.962 30 S CA -0.484 57.357 58.200 -0.598 0.000 1.092 30 S CB -0.533 62.459 63.200 -0.346 0.000 1.113 30 S HN 0.579 nan 8.310 nan 0.000 0.512 31 I N 2.347 122.456 120.570 -0.768 0.000 2.556 31 I HA 0.221 4.392 4.170 0.001 0.000 0.284 31 I C -0.594 175.348 176.117 -0.293 0.000 1.114 31 I CA 0.206 61.206 61.300 -0.501 0.000 1.418 31 I CB 0.640 38.548 38.000 -0.153 0.000 1.394 31 I HN 0.261 nan 8.210 nan 0.000 0.552 32 D N 5.423 125.699 120.400 -0.207 0.000 2.425 32 D HA 0.634 5.275 4.640 0.001 0.000 0.240 32 D C 0.059 176.268 176.300 -0.153 0.000 1.080 32 D CA 0.518 54.418 54.000 -0.167 0.000 0.836 32 D CB 1.415 42.116 40.800 -0.165 0.000 1.125 32 D HN 0.830 nan 8.370 nan 0.000 0.525 33 G N 3.988 112.704 108.800 -0.140 0.000 2.436 33 G HA2 -0.102 3.858 3.960 0.001 0.000 0.205 33 G HA3 -0.102 3.858 3.960 0.001 0.000 0.205 33 G C -0.993 173.937 174.900 0.050 0.000 1.188 33 G CA -0.707 44.337 45.100 -0.093 0.000 1.267 33 G HN 0.568 nan 8.290 nan 0.000 0.536 34 N N 0.103 118.909 118.700 0.176 0.000 2.225 34 N HA 0.516 5.256 4.740 0.001 0.000 0.298 34 N C -0.740 174.756 175.510 -0.024 0.000 1.076 34 N CA -0.664 52.409 53.050 0.038 0.000 0.792 34 N CB 2.470 40.955 38.487 -0.003 0.000 1.498 34 N HN 0.442 nan 8.380 nan 0.000 0.474 35 I N 1.612 122.135 120.570 -0.078 0.000 2.494 35 I HA -0.027 4.144 4.170 0.001 0.000 0.289 35 I C 1.578 177.662 176.117 -0.056 0.000 1.106 35 I CA -0.336 60.896 61.300 -0.114 0.000 1.369 35 I CB 0.189 38.114 38.000 -0.126 0.000 1.410 35 I HN 0.624 nan 8.210 nan 0.000 0.523 36 c N 3.911 122.490 118.600 -0.036 0.000 2.403 36 c HA -0.198 4.373 4.570 0.001 0.000 0.279 36 c C 2.351 176.438 174.090 -0.004 0.000 1.269 36 c CA 1.156 57.474 56.329 -0.020 0.000 1.774 36 c CB -1.029 41.477 42.510 -0.007 0.000 1.993 36 c HN 0.893 nan 8.230 nan 0.000 0.496 37 D N -0.346 120.054 120.400 -0.001 0.000 2.271 37 D HA -0.134 4.507 4.640 0.001 0.000 0.207 37 D C 1.659 177.959 176.300 0.001 0.000 0.983 37 D CA 1.078 55.077 54.000 -0.002 0.000 0.878 37 D CB -0.174 40.621 40.800 -0.008 0.000 0.920 37 D HN 0.516 nan 8.370 nan 0.000 0.479 38 c N -0.243 118.357 118.600 0.000 0.000 2.576 38 c HA 0.187 4.758 4.570 0.001 0.000 0.267 38 c C 1.559 175.662 174.090 0.020 0.000 1.364 38 c CA 0.611 56.943 56.329 0.006 0.000 1.723 38 c CB -1.315 41.194 42.510 -0.001 0.000 1.778 38 c HN 0.421 nan 8.230 nan 0.000 0.572 39 S N -1.355 114.367 115.700 0.037 0.000 3.021 39 S HA 0.482 4.952 4.470 0.001 0.000 0.252 39 S C 0.825 175.479 174.600 0.089 0.000 0.996 39 S CA 0.570 58.825 58.200 0.093 0.000 1.084 39 S CB 0.054 63.357 63.200 0.171 0.000 1.021 39 S HN 0.870 nan 8.310 nan 0.000 0.566 40 G N -0.100 108.724 108.800 0.041 0.000 2.159 40 G HA2 -0.036 3.924 3.960 0.001 0.000 0.227 40 G HA3 -0.036 3.924 3.960 0.001 0.000 0.227 40 G C 0.516 175.413 174.900 -0.004 0.000 0.986 40 G CA -0.136 44.974 45.100 0.017 0.000 0.651 40 G HN 1.089 nan 8.290 nan 0.000 0.523 41 G N -0.354 108.445 108.800 -0.002 0.000 2.695 41 G HA2 0.901 4.862 3.960 0.001 0.000 0.213 41 G HA3 0.901 4.862 3.960 0.001 0.000 0.213 41 G C 0.373 175.265 174.900 -0.013 0.000 1.406 41 G CA 0.821 45.911 45.100 -0.017 0.000 1.049 41 G HN 1.700 nan 8.290 nan 0.000 0.573 42 S N -2.125 113.567 115.700 -0.014 0.000 2.794 42 S HA 0.382 4.853 4.470 0.001 0.000 0.299 42 S C 0.949 175.545 174.600 -0.008 0.000 1.179 42 S CA -0.107 58.083 58.200 -0.016 0.000 0.838 42 S CB 1.089 64.276 63.200 -0.021 0.000 1.206 42 S HN 0.836 nan 8.310 nan 0.000 0.523 43 L N 1.280 122.494 121.223 -0.015 0.000 2.064 43 L HA -0.064 4.276 4.340 0.001 0.000 0.216 43 L C 1.975 178.854 176.870 0.014 0.000 1.077 43 L CA 3.006 57.849 54.840 0.005 0.000 0.766 43 L CB -0.888 41.150 42.059 -0.036 0.000 0.890 43 L HN 1.124 nan 8.230 nan 0.000 0.435 44 T N -4.311 110.239 114.554 -0.008 0.000 3.170 44 T HA 0.305 4.656 4.350 0.001 0.000 0.288 44 T C 0.265 174.954 174.700 -0.018 0.000 0.992 44 T CA -0.602 61.489 62.100 -0.016 0.000 0.909 44 T CB -0.337 68.515 68.868 -0.027 0.000 1.133 44 T HN 0.257 nan 8.240 nan 0.000 0.530 45 N N 0.233 118.923 118.700 -0.017 0.000 2.240 45 N HA 0.444 5.185 4.740 0.001 0.000 0.302 45 N C -0.814 174.678 175.510 -0.030 0.000 1.106 45 N CA -0.443 52.593 53.050 -0.024 0.000 0.778 45 N CB 1.813 40.284 38.487 -0.026 0.000 1.431 45 N HN 0.162 nan 8.380 nan 0.000 0.479 46 c N 1.536 120.109 118.600 -0.044 0.000 2.657 46 c HA 0.308 4.878 4.570 0.001 0.000 0.404 46 c C -1.744 172.295 174.090 -0.085 0.000 1.291 46 c CA -0.531 55.757 56.329 -0.068 0.000 2.218 46 c CB -0.036 42.419 42.510 -0.092 0.000 2.687 46 c HN 0.537 nan 8.230 nan 0.000 0.634 47 P HA 0.225 nan 4.420 nan 0.000 0.272 47 P C -2.534 174.652 177.300 -0.190 0.000 1.223 47 P CA -0.921 62.103 63.100 -0.125 0.000 0.784 47 P CB -0.292 31.333 31.700 -0.125 0.000 0.923 48 P HA 0.036 nan 4.420 nan 0.000 0.264 48 P C 1.041 178.232 177.300 -0.182 0.000 1.183 48 P CA 1.268 64.301 63.100 -0.112 0.000 0.763 48 P CB -0.023 31.647 31.700 -0.050 0.000 0.807 49 G N 1.366 110.072 108.800 -0.157 0.000 2.217 49 G HA2 -0.217 3.743 3.960 0.001 0.000 0.246 49 G HA3 -0.217 3.743 3.960 0.001 0.000 0.246 49 G C 0.374 175.076 174.900 -0.331 0.000 0.990 49 G CA 0.385 45.405 45.100 -0.134 0.000 0.627 49 G HN 0.863 nan 8.290 nan 0.000 0.522 50 T N -1.348 112.892 114.554 -0.524 0.000 2.912 50 T HA 0.742 5.093 4.350 0.001 0.000 0.280 50 T C -0.376 174.185 174.700 -0.232 0.000 0.989 50 T CA -0.546 61.241 62.100 -0.521 0.000 0.995 50 T CB 2.304 70.786 68.868 -0.644 0.000 1.077 50 T HN 0.133 nan 8.240 nan 0.000 0.531 51 K N 1.308 121.613 120.400 -0.159 0.000 2.244 51 K HA 0.525 4.845 4.320 0.001 0.000 0.260 51 K C -0.923 175.637 176.600 -0.067 0.000 0.951 51 K CA -0.971 55.266 56.287 -0.083 0.000 0.826 51 K CB 1.730 34.204 32.500 -0.045 0.000 1.108 51 K HN 0.652 nan 8.250 nan 0.000 0.433 52 L N 2.237 123.434 121.223 -0.043 0.000 2.265 52 L HA 0.456 4.797 4.340 0.001 0.000 0.288 52 L C -0.093 176.783 176.870 0.009 0.000 1.058 52 L CA -0.117 54.710 54.840 -0.023 0.000 0.809 52 L CB 0.881 42.926 42.059 -0.024 0.000 1.179 52 L HN 0.766 nan 8.230 nan 0.000 0.429 53 A N 3.280 126.120 122.820 0.034 0.000 2.406 53 A HA 0.443 4.764 4.320 0.001 0.000 0.243 53 A C 1.145 178.772 177.584 0.073 0.000 1.082 53 A CA 0.375 52.460 52.037 0.079 0.000 0.786 53 A CB 0.074 19.155 19.000 0.135 0.000 1.029 53 A HN 0.969 nan 8.150 nan 0.000 0.495 54 T N -1.235 113.376 114.554 0.095 0.000 3.044 54 T HA 0.452 4.803 4.350 0.001 0.000 0.237 54 T C 0.908 175.642 174.700 0.056 0.000 1.001 54 T CA 0.743 62.879 62.100 0.061 0.000 1.160 54 T CB -0.532 68.367 68.868 0.052 0.000 0.889 54 T HN 1.316 nan 8.240 nan 0.000 0.442 55 A N 1.582 124.475 122.820 0.121 0.000 2.302 55 A HA 0.758 5.078 4.320 0.001 0.000 0.285 55 A C 0.400 177.998 177.584 0.024 0.000 1.105 55 A CA -0.131 51.942 52.037 0.059 0.000 0.816 55 A CB 0.525 19.615 19.000 0.151 0.000 1.067 55 A HN 1.068 nan 8.150 nan 0.000 0.489 59 A N 1.123 124.155 122.820 0.354 0.000 2.547 59 A HA 0.930 5.251 4.320 0.001 0.000 0.297 59 A C -0.336 177.412 177.584 0.273 0.000 1.056 59 A CA -0.063 52.194 52.037 0.368 0.000 0.688 59 A CB 1.750 20.977 19.000 0.378 0.000 1.282 59 A HN 2.325 nan 8.150 nan 0.000 0.400 60 S N 0.281 116.117 115.700 0.226 0.000 2.474 60 S HA 0.489 4.959 4.470 0.001 0.000 0.276 60 S C -0.064 174.686 174.600 0.251 0.000 1.227 60 S CA -0.462 57.864 58.200 0.211 0.000 1.050 60 S CB -0.071 63.221 63.200 0.154 0.000 0.939 60 S HN 0.768 nan 8.310 nan 0.000 0.490 61 c N 4.190 122.997 118.600 0.345 0.000 2.322 61 c HA 0.415 4.985 4.570 0.001 0.000 0.324 61 c C -0.049 174.396 174.090 0.590 0.000 1.284 61 c CA -1.024 55.591 56.329 0.477 0.000 1.606 61 c CB -0.806 41.987 42.510 0.471 0.000 2.251 61 c HN 0.910 nan 8.230 nan 0.000 0.502 62 Y N 3.977 124.505 120.300 0.380 0.000 2.537 62 Y HA 0.179 4.728 4.550 -0.001 0.000 0.339 62 Y C 0.565 176.535 175.900 0.116 0.000 1.066 62 Y CA 0.319 58.536 58.100 0.196 0.000 1.357 62 Y CB 0.034 38.575 38.460 0.135 0.000 1.175 62 Y HN 0.746 nan 8.280 nan 0.000 0.525 63 N N 8.997 127.224 118.700 -0.788 0.000 2.411 63 N HA 0.152 4.892 4.740 0.001 0.000 0.259 63 N C -2.027 172.685 175.510 -1.330 0.000 1.103 63 N CA -2.275 49.858 53.050 -1.528 0.000 0.954 63 N CB 1.273 38.703 38.487 -1.762 0.000 1.085 63 N HN 0.427 nan 8.380 nan 0.000 0.485 64 P HA -0.011 nan 4.420 nan 0.000 0.233 64 P C 0.876 177.948 177.300 -0.380 0.000 1.167 64 P CA 0.763 63.577 63.100 -0.477 0.000 0.770 64 P CB 0.361 32.002 31.700 -0.099 0.000 0.837 65 T N 0.772 115.048 114.554 -0.464 0.000 2.821 65 T HA -0.098 4.252 4.350 0.001 0.000 0.267 65 T C 1.047 175.604 174.700 -0.238 0.000 1.046 65 T CA 2.023 63.951 62.100 -0.287 0.000 1.139 65 T CB -0.423 68.293 68.868 -0.252 0.000 0.871 65 T HN 0.359 nan 8.240 nan 0.000 0.454 66 D N -1.361 118.855 120.400 -0.307 0.000 2.520 66 D HA 0.276 4.917 4.640 0.001 0.000 0.223 66 D C 1.209 177.391 176.300 -0.197 0.000 1.186 66 D CA 0.548 54.433 54.000 -0.191 0.000 0.821 66 D CB -0.356 40.371 40.800 -0.122 0.000 1.072 66 D HN 0.333 nan 8.370 nan 0.000 0.518 67 G N 0.318 108.914 108.800 -0.340 0.000 2.136 67 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 67 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 67 G C -0.078 174.715 174.900 -0.178 0.000 0.989 67 G CA 0.301 45.267 45.100 -0.223 0.000 0.682 67 G HN 0.621 nan 8.290 nan 0.000 0.522 68 Q N 0.542 120.138 119.800 -0.340 0.000 2.309 68 Q HA 0.734 5.074 4.340 0.001 0.000 0.264 68 Q C -0.101 175.674 176.000 -0.375 0.000 1.008 68 Q CA -0.394 55.225 55.803 -0.307 0.000 0.853 68 Q CB 1.528 30.068 28.738 -0.330 0.000 1.314 68 Q HN 0.151 nan 8.270 nan 0.000 0.448 69 S N 3.070 118.619 115.700 -0.252 0.000 2.499 69 S HA 0.503 4.974 4.470 0.001 0.000 0.279 69 S C -1.242 173.197 174.600 -0.269 0.000 1.219 69 S CA -0.200 57.945 58.200 -0.091 0.000 1.062 69 S CB 0.180 63.415 63.200 0.059 0.000 0.978 69 S HN 0.487 nan 8.310 nan 0.000 0.489 70 Y N 1.506 121.915 120.300 0.182 0.000 2.446 70 Y HA 0.497 5.047 4.550 0.001 0.000 0.345 70 Y C -0.256 175.740 175.900 0.160 0.000 0.984 70 Y CA -1.023 57.189 58.100 0.187 0.000 1.058 70 Y CB 1.087 39.739 38.460 0.319 0.000 1.220 70 Y HN 0.410 nan 8.280 nan 0.000 0.455 71 L N 4.728 126.093 121.223 0.237 0.000 2.290 71 L HA 0.371 4.711 4.340 0.001 0.000 0.284 71 L C -0.918 175.996 176.870 0.072 0.000 1.078 71 L CA -0.195 54.730 54.840 0.141 0.000 0.815 71 L CB 0.076 42.189 42.059 0.089 0.000 1.162 71 L HN 0.380 nan 8.230 nan 0.000 0.435 72 I N 4.510 125.063 120.570 -0.029 0.000 2.392 72 I HA 0.445 4.615 4.170 0.001 0.000 0.295 72 I C 0.313 176.188 176.117 -0.403 0.000 0.985 72 I CA -0.760 60.357 61.300 -0.305 0.000 1.221 72 I CB 1.223 38.859 38.000 -0.607 0.000 1.366 72 I HN 0.648 nan 8.210 nan 0.000 0.467 73 A N 6.597 129.193 122.820 -0.372 0.000 2.280 73 A HA 0.480 4.801 4.320 0.001 0.000 0.320 73 A C -0.989 176.411 177.584 -0.306 0.000 1.366 73 A CA -0.408 51.467 52.037 -0.269 0.000 0.938 73 A CB -0.247 18.654 19.000 -0.165 0.000 1.157 73 A HN 0.532 nan 8.150 nan 0.000 0.536 74 Y N 2.562 122.836 120.300 -0.042 0.000 2.570 74 Y HA 0.178 4.730 4.550 0.004 0.000 0.336 74 Y C 0.999 176.931 175.900 0.055 0.000 1.284 74 Y CA 0.218 58.332 58.100 0.024 0.000 1.761 74 Y CB -0.187 38.309 38.460 0.060 0.000 1.724 74 Y HN 0.586 nan 8.280 nan 0.000 0.455 75 R N 1.791 122.354 120.500 0.105 0.000 2.347 75 R HA 0.102 4.442 4.340 0.001 0.000 0.304 75 R C -0.483 175.911 176.300 0.156 0.000 1.072 75 R CA -0.459 55.712 56.100 0.118 0.000 0.980 75 R CB 0.431 30.756 30.300 0.041 0.000 0.986 75 R HN 0.420 nan 8.270 nan 0.000 0.448 76 D N 1.791 122.313 120.400 0.202 0.000 2.339 76 D HA 0.080 4.720 4.640 0.001 0.000 0.245 76 D C -0.155 176.156 176.300 0.019 0.000 1.115 76 D CA -0.209 53.870 54.000 0.131 0.000 0.917 76 D CB 0.978 41.900 40.800 0.204 0.000 1.192 76 D HN 0.431 nan 8.370 nan 0.000 0.428 77 c N 1.912 120.471 118.600 -0.069 0.000 2.369 77 c HA 0.534 5.104 4.570 0.001 0.000 0.358 77 c C 0.547 174.554 174.090 -0.138 0.000 1.274 77 c CA -0.685 55.585 56.329 -0.099 0.000 1.935 77 c CB -0.429 42.024 42.510 -0.095 0.000 2.431 77 c HN 0.547 nan 8.230 nan 0.000 0.545 78 c N 0.941 119.473 118.600 -0.113 0.000 3.044 78 c HA 0.911 5.481 4.570 0.001 0.000 0.315 78 c C 1.093 175.153 174.090 -0.050 0.000 1.320 78 c CA 0.407 56.691 56.329 -0.075 0.000 1.582 78 c CB 0.879 43.362 42.510 -0.044 0.000 2.039 78 c HN 1.237 nan 8.230 nan 0.000 0.466 79 G N -0.086 108.727 108.800 0.021 0.000 2.132 79 G HA2 -0.172 3.788 3.960 0.001 0.000 0.234 79 G HA3 -0.172 3.788 3.960 0.001 0.000 0.234 79 G C -0.698 174.353 174.900 0.252 0.000 0.989 79 G CA 0.343 45.495 45.100 0.085 0.000 0.676 79 G HN 0.653 nan 8.290 nan 0.000 0.522 80 Y N -0.338 119.921 120.300 -0.069 0.000 2.534 80 Y HA 0.614 5.158 4.550 -0.010 0.000 0.345 80 Y C 0.252 176.182 175.900 0.050 0.000 1.031 80 Y CA -2.082 55.976 58.100 -0.071 0.000 1.022 80 Y CB 1.398 39.682 38.460 -0.294 0.000 1.292 80 Y HN 0.107 nan 8.280 nan 0.000 0.459 81 N N 0.784 119.579 118.700 0.159 0.000 2.345 81 N HA -0.041 4.700 4.740 0.001 0.000 0.243 81 N C -0.426 175.255 175.510 0.284 0.000 1.246 81 N CA 0.264 53.407 53.050 0.155 0.000 0.863 81 N CB 0.784 39.306 38.487 0.058 0.000 1.096 81 N HN 0.566 nan 8.380 nan 0.000 0.446 82 V N 2.659 122.688 119.914 0.192 0.000 2.644 82 V HA -0.109 4.012 4.120 0.001 0.000 0.305 82 V C 1.797 177.916 176.094 0.041 0.000 1.053 82 V CA 1.119 63.503 62.300 0.140 0.000 1.186 82 V CB 0.267 32.206 31.823 0.193 0.000 0.895 82 V HN 0.910 nan 8.190 nan 0.000 0.490 83 S N 4.632 120.184 115.700 -0.246 0.000 2.382 83 S HA -0.006 4.465 4.470 0.001 0.000 0.228 83 S C 1.709 176.292 174.600 -0.029 0.000 1.027 83 S CA 1.444 59.526 58.200 -0.196 0.000 0.991 83 S CB -0.557 62.340 63.200 -0.505 0.000 0.823 83 S HN 2.557 nan 8.310 nan 0.000 0.469 84 G N 0.976 109.760 108.800 -0.026 0.000 2.179 84 G HA2 -0.249 3.711 3.960 0.001 0.000 0.260 84 G HA3 -0.249 3.711 3.960 0.001 0.000 0.260 84 G C 0.137 175.036 174.900 -0.002 0.000 0.977 84 G CA 0.254 45.355 45.100 0.002 0.000 0.641 84 G HN 0.679 nan 8.290 nan 0.000 0.533 85 R N -1.158 119.332 120.500 -0.017 0.000 2.514 85 R HA 0.554 4.895 4.340 0.001 0.000 0.301 85 R C 0.710 177.001 176.300 -0.014 0.000 0.962 85 R CA -0.163 55.932 56.100 -0.008 0.000 0.882 85 R CB 1.313 31.613 30.300 -0.001 0.000 1.143 85 R HN 0.661 nan 8.270 nan 0.000 0.452 86 c N 1.940 120.539 118.600 -0.001 0.000 4.300 86 c HA -0.070 4.500 4.570 0.001 0.000 0.304 86 c C -1.872 172.216 174.090 -0.003 0.000 1.367 86 c CA -0.682 55.649 56.329 0.003 0.000 2.032 86 c CB -2.285 40.223 42.510 -0.003 0.000 1.285 86 c HN 0.671 nan 8.230 nan 0.000 0.737 87 P HA 0.416 nan 4.420 nan 0.000 0.271 87 P C -0.150 177.150 177.300 -0.000 0.000 1.220 87 P CA 0.455 63.553 63.100 -0.003 0.000 0.768 87 P CB 0.742 32.440 31.700 -0.003 0.000 0.848 88 c N 3.923 122.513 118.600 -0.017 0.000 2.797 88 c HA 0.634 5.205 4.570 0.001 0.000 0.306 88 c C -0.415 173.646 174.090 -0.049 0.000 1.207 88 c CA -0.475 55.848 56.329 -0.009 0.000 1.507 88 c CB 1.449 43.962 42.510 0.006 0.000 2.028 88 c HN 0.529 nan 8.230 nan 0.000 0.475 89 L N 4.150 125.345 121.223 -0.047 0.000 2.457 89 L HA 0.582 4.922 4.340 0.001 0.000 0.266 89 L C -1.218 175.582 176.870 -0.117 0.000 0.979 89 L CA 0.075 54.859 54.840 -0.093 0.000 0.857 89 L CB 0.519 42.530 42.059 -0.080 0.000 1.213 89 L HN 0.701 nan 8.230 nan 0.000 0.418 90 N N 2.146 120.720 118.700 -0.210 0.000 2.272 90 N HA 0.663 5.404 4.740 0.001 0.000 0.305 90 N C -0.344 174.970 175.510 -0.327 0.000 1.103 90 N CA -0.184 52.661 53.050 -0.342 0.000 0.791 90 N CB 2.214 40.317 38.487 -0.640 0.000 1.356 90 N HN 0.551 nan 8.380 nan 0.000 0.486 91 T N -2.493 111.882 114.554 -0.299 0.000 3.633 91 T HA 0.192 4.542 4.350 0.001 0.000 0.278 91 T C -0.370 174.214 174.700 -0.192 0.000 0.991 91 T CA -0.640 61.333 62.100 -0.212 0.000 1.036 91 T CB -0.083 68.705 68.868 -0.134 0.000 1.148 91 T HN 0.134 nan 8.240 nan 0.000 0.501 92 E N 1.711 121.754 120.200 -0.260 0.000 2.383 92 E HA 0.342 4.693 4.350 0.001 0.000 0.257 92 E C 1.463 178.004 176.600 -0.099 0.000 1.079 92 E CA 0.974 57.280 56.400 -0.158 0.000 0.934 92 E CB 0.367 29.971 29.700 -0.159 0.000 0.978 92 E HN 0.837 nan 8.360 nan 0.000 0.462 93 G N 3.258 111.999 108.800 -0.099 0.000 2.168 93 G HA2 -0.314 3.646 3.960 0.001 0.000 0.263 93 G HA3 -0.314 3.646 3.960 0.001 0.000 0.263 93 G C 0.332 175.133 174.900 -0.164 0.000 0.977 93 G CA 0.420 45.430 45.100 -0.150 0.000 0.659 93 G HN 0.515 nan 8.290 nan 0.000 0.533 94 E N 0.545 120.688 120.200 -0.095 0.000 2.324 94 E HA 0.417 4.768 4.350 0.001 0.000 0.271 94 E C 0.567 177.138 176.600 -0.048 0.000 1.028 94 E CA -0.054 56.322 56.400 -0.040 0.000 0.890 94 E CB 0.216 29.886 29.700 -0.050 0.000 1.004 94 E HN 0.465 nan 8.360 nan 0.000 0.431 95 L N 5.158 126.377 121.223 -0.006 0.000 2.313 95 L HA 0.477 4.818 4.340 0.001 0.000 0.268 95 L C -2.007 174.809 176.870 -0.090 0.000 1.010 95 L CA -2.329 52.470 54.840 -0.069 0.000 0.814 95 L CB 1.342 43.361 42.059 -0.067 0.000 1.304 95 L HN 0.406 nan 8.230 nan 0.000 0.441 96 P HA -0.019 nan 4.420 nan 0.000 0.274 96 P C 0.568 177.733 177.300 -0.225 0.000 1.264 96 P CA -0.347 62.647 63.100 -0.176 0.000 0.795 96 P CB 0.713 32.342 31.700 -0.118 0.000 1.064 97 V N 0.276 120.156 119.914 -0.055 0.000 2.871 97 V HA -0.170 3.951 4.120 0.001 0.000 0.256 97 V C 1.559 177.689 176.094 0.061 0.000 1.082 97 V CA 1.213 63.528 62.300 0.025 0.000 1.105 97 V CB -1.527 30.330 31.823 0.058 0.000 0.713 97 V HN 0.534 nan 8.190 nan 0.000 0.473 98 Y N 0.198 120.538 120.300 0.066 0.000 2.632 98 Y HA 0.249 4.800 4.550 0.002 0.000 0.301 98 Y C 1.227 177.177 175.900 0.083 0.000 1.172 98 Y CA -0.019 58.119 58.100 0.063 0.000 1.328 98 Y CB -0.270 38.217 38.460 0.046 0.000 1.016 98 Y HN 0.081 nan 8.280 nan 0.000 0.529 99 R N 1.847 122.195 120.500 -0.254 0.000 2.868 99 R HA 0.236 4.576 4.340 0.001 0.000 0.289 99 R C -2.390 173.936 176.300 0.044 0.000 1.443 99 R CA -1.797 54.268 56.100 -0.059 0.000 1.651 99 R CB 0.356 30.617 30.300 -0.065 0.000 1.242 99 R HN 0.202 nan 8.270 nan 0.000 0.621 100 P HA -0.179 nan 4.420 nan 0.000 0.222 100 P C 1.063 178.488 177.300 0.209 0.000 1.147 100 P CA 1.032 64.271 63.100 0.232 0.000 0.790 100 P CB 0.327 32.203 31.700 0.294 0.000 0.780 101 E N -0.309 119.855 120.200 -0.059 0.000 2.209 101 E HA -0.172 4.178 4.350 0.001 0.000 0.196 101 E C 0.714 176.992 176.600 -0.537 0.000 0.993 101 E CA 1.212 57.373 56.400 -0.399 0.000 0.819 101 E CB -0.858 28.488 29.700 -0.591 0.000 0.745 101 E HN 0.283 nan 8.360 nan 0.000 0.477 102 F N 0.683 120.647 119.950 0.024 0.000 2.688 102 F HA 0.419 4.944 4.527 -0.002 0.000 0.310 102 F C 0.687 176.524 175.800 0.061 0.000 1.098 102 F CA -0.492 57.522 58.000 0.023 0.000 1.228 102 F CB 0.718 39.711 39.000 -0.012 0.000 1.042 102 F HN -0.041 nan 8.300 nan 0.000 0.557 103 A N 1.289 124.281 122.820 0.287 0.000 2.309 103 A HA 0.392 4.712 4.320 0.001 0.000 0.290 103 A C 0.882 178.663 177.584 0.328 0.000 1.206 103 A CA -0.273 51.912 52.037 0.247 0.000 0.850 103 A CB -0.084 19.035 19.000 0.199 0.000 1.118 103 A HN 0.327 nan 8.150 nan 0.000 0.523 104 N N 1.262 120.060 118.700 0.163 0.000 2.203 104 N HA -0.024 4.717 4.740 0.001 0.000 0.207 104 N C -0.192 175.320 175.510 0.002 0.000 1.130 104 N CA 0.198 53.325 53.050 0.128 0.000 0.861 104 N CB 0.366 38.856 38.487 0.004 0.000 1.005 104 N HN 0.520 nan 8.380 nan 0.000 0.507 105 D N 0.594 120.972 120.400 -0.036 0.000 2.317 105 D HA 0.075 4.716 4.640 0.001 0.000 0.211 105 D C 0.515 176.708 176.300 -0.179 0.000 0.966 105 D CA 0.232 54.169 54.000 -0.105 0.000 0.876 105 D CB 0.634 41.385 40.800 -0.081 0.000 0.927 105 D HN 0.401 nan 8.370 nan 0.000 0.519 106 I N 2.025 122.443 120.570 -0.252 0.000 2.648 106 I HA -0.073 4.097 4.170 0.001 0.000 0.284 106 I C 0.548 176.333 176.117 -0.553 0.000 1.153 106 I CA -0.384 60.608 61.300 -0.514 0.000 1.426 106 I CB 0.918 38.364 38.000 -0.923 0.000 1.381 106 I HN -0.236 nan 8.210 nan 0.000 0.571 107 I N 6.349 126.658 120.570 -0.436 0.000 2.372 107 I HA -0.057 4.113 4.170 0.001 0.000 0.298 107 I C -0.243 175.653 176.117 -0.368 0.000 1.137 107 I CA -0.201 60.928 61.300 -0.283 0.000 1.314 107 I CB -0.891 37.000 38.000 -0.181 0.000 1.444 107 I HN 0.539 nan 8.210 nan 0.000 0.541 108 W N 5.896 127.222 121.300 0.045 0.000 2.110 108 W HA 0.182 4.839 4.660 -0.004 0.000 0.450 108 W C 0.865 177.392 176.519 0.013 0.000 0.893 108 W CA -0.492 56.903 57.345 0.084 0.000 1.688 108 W CB 0.451 30.002 29.460 0.152 0.000 1.779 108 W HN 0.561 nan 8.180 nan 0.000 0.300 109 c N 1.134 119.732 118.600 -0.005 0.000 3.559 109 c HA 0.221 4.792 4.570 0.001 0.000 0.314 109 c C 0.780 174.854 174.090 -0.027 0.000 1.419 109 c CA -0.651 55.647 56.329 -0.053 0.000 1.775 109 c CB -1.102 41.313 42.510 -0.159 0.000 2.430 109 c HN 0.278 nan 8.230 nan 0.000 0.686 110 F N 1.365 121.422 119.950 0.178 0.000 2.607 110 F HA 0.403 4.934 4.527 0.006 0.000 0.374 110 F C 1.602 177.466 175.800 0.108 0.000 1.104 110 F CA 1.874 59.955 58.000 0.135 0.000 1.296 110 F CB -0.009 39.092 39.000 0.169 0.000 1.085 110 F HN 0.404 nan 8.300 nan 0.000 0.584 111 G N 0.977 109.929 108.800 0.253 0.000 2.217 111 G HA2 -0.165 3.796 3.960 0.001 0.000 0.246 111 G HA3 -0.165 3.796 3.960 0.001 0.000 0.246 111 G C 0.410 175.365 174.900 0.091 0.000 0.990 111 G CA -0.297 44.893 45.100 0.150 0.000 0.627 111 G HN 1.141 nan 8.290 nan 0.000 0.522 112 A N 0.455 123.321 122.820 0.078 0.000 2.587 112 A HA 0.449 4.769 4.320 0.001 0.000 0.233 112 A C 0.629 178.230 177.584 0.028 0.000 1.049 112 A CA 1.113 53.172 52.037 0.036 0.000 0.754 112 A CB 0.082 19.091 19.000 0.015 0.000 0.977 112 A HN 0.699 nan 8.150 nan 0.000 0.509 113 E N 1.230 121.437 120.200 0.012 0.000 2.442 113 E HA 0.216 4.566 4.350 0.001 0.000 0.262 113 E C 0.075 176.681 176.600 0.009 0.000 1.004 113 E CA 1.118 57.523 56.400 0.009 0.000 0.928 113 E CB 0.106 29.805 29.700 -0.002 0.000 0.937 113 E HN 0.583 nan 8.360 nan 0.000 0.446 114 D N 2.226 122.634 120.400 0.013 0.000 3.041 114 D HA -0.183 4.457 4.640 0.001 0.000 0.220 114 D C -0.712 175.598 176.300 0.017 0.000 1.157 114 D CA 1.156 55.164 54.000 0.013 0.000 0.876 114 D CB -1.266 39.540 40.800 0.010 0.000 1.107 114 D HN 0.682 nan 8.370 nan 0.000 0.422 115 D N -2.515 117.899 120.400 0.024 0.000 2.882 115 D HA -0.203 4.438 4.640 0.001 0.000 0.229 115 D C 0.539 176.845 176.300 0.010 0.000 1.167 115 D CA 1.310 55.327 54.000 0.028 0.000 0.759 115 D CB -1.600 39.219 40.800 0.032 0.000 1.088 115 D HN 0.760 nan 8.370 nan 0.000 0.425 116 A N -0.124 122.698 122.820 0.004 0.000 2.546 116 A HA 0.269 4.589 4.320 0.001 0.000 0.243 116 A C 1.304 178.868 177.584 -0.033 0.000 1.063 116 A CA 0.510 52.543 52.037 -0.007 0.000 0.757 116 A CB 0.324 19.322 19.000 -0.004 0.000 0.991 116 A HN 0.164 nan 8.150 nan 0.000 0.503 117 M N 1.531 121.106 119.600 -0.041 0.000 2.260 117 M HA 0.069 4.550 4.480 0.001 0.000 0.326 117 M C 0.905 177.175 176.300 -0.051 0.000 0.930 117 M CA 0.498 55.744 55.300 -0.090 0.000 1.051 117 M CB -0.623 31.910 32.600 -0.112 0.000 1.748 117 M HN 0.848 nan 8.290 nan 0.000 0.606 118 T N -0.933 113.620 114.554 -0.002 0.000 2.898 118 T HA 0.253 4.603 4.350 0.001 0.000 0.301 118 T C -0.481 174.264 174.700 0.074 0.000 1.049 118 T CA -0.269 61.858 62.100 0.046 0.000 1.095 118 T CB 1.182 70.087 68.868 0.063 0.000 0.976 118 T HN 0.188 nan 8.240 nan 0.000 0.539 119 Y N 1.534 121.844 120.300 0.018 0.000 2.327 119 Y HA 0.347 4.872 4.550 -0.041 0.000 0.336 119 Y C 0.904 176.870 175.900 0.109 0.000 1.035 119 Y CA -0.422 57.698 58.100 0.035 0.000 1.165 119 Y CB 0.987 39.441 38.460 -0.010 0.000 1.181 119 Y HN 0.997 nan 8.280 nan 0.000 0.494 120 H N 3.923 122.507 119.070 -0.810 0.000 2.338 120 H HA 0.286 4.865 4.556 0.038 0.000 0.291 120 H C -0.139 174.818 175.328 -0.619 0.000 0.989 120 H CA 0.950 56.713 56.048 -0.475 0.000 1.281 120 H CB 0.454 30.071 29.762 -0.242 0.000 1.484 120 H HN 0.712 nan 8.280 nan 0.000 0.576 121 c N -1.650 116.462 118.600 -0.813 0.000 3.284 121 c HA 0.765 5.336 4.570 0.001 0.000 0.348 121 c C -0.866 173.087 174.090 -0.228 0.000 1.448 121 c CA -0.550 55.507 56.329 -0.452 0.000 1.223 121 c CB 1.447 43.799 42.510 -0.264 0.000 1.588 121 c HN 0.406 nan 8.230 nan 0.000 0.451 122 T N 1.399 115.966 114.554 0.021 0.000 2.893 122 T HA 0.721 5.072 4.350 0.001 0.000 0.291 122 T C -0.364 174.388 174.700 0.087 0.000 1.028 122 T CA -0.272 61.903 62.100 0.125 0.000 0.995 122 T CB 1.279 70.295 68.868 0.247 0.000 1.051 122 T HN 0.968 nan 8.240 nan 0.000 0.470 123 I N -0.968 119.660 120.570 0.096 0.000 2.750 123 I HA 0.761 4.931 4.170 0.001 0.000 0.308 123 I C -0.072 176.088 176.117 0.072 0.000 1.016 123 I CA -0.828 60.512 61.300 0.066 0.000 1.098 123 I CB 2.109 40.121 38.000 0.019 0.000 1.279 123 I HN 0.427 nan 8.210 nan 0.000 0.454 124 S N 3.283 119.015 115.700 0.053 0.000 2.256 124 S HA 0.370 4.840 4.470 0.001 0.000 0.210 124 S C -2.454 172.063 174.600 -0.139 0.000 1.329 124 S CA -0.972 57.198 58.200 -0.049 0.000 1.267 124 S CB -0.436 62.864 63.200 0.167 0.000 1.086 124 S HN 0.553 nan 8.310 nan 0.000 0.468 125 P HA 0.317 nan 4.420 nan 0.000 0.278 125 P C -0.295 176.922 177.300 -0.139 0.000 1.238 125 P CA -0.455 62.575 63.100 -0.117 0.000 0.794 125 P CB 0.818 32.469 31.700 -0.081 0.000 0.955 126 I N 2.516 123.033 120.570 -0.089 0.000 2.496 126 I HA 0.005 4.175 4.170 0.001 0.000 0.285 126 I C 1.628 177.746 176.117 0.001 0.000 1.080 126 I CA -0.174 61.111 61.300 -0.024 0.000 1.404 126 I CB 1.154 39.154 38.000 0.000 0.000 1.403 126 I HN 0.200 nan 8.210 nan 0.000 0.539 127 V N 2.336 122.261 119.914 0.019 0.000 3.528 127 V HA 0.665 4.785 4.120 0.001 0.000 0.294 127 V C 0.591 176.713 176.094 0.047 0.000 1.404 127 V CA 0.528 62.836 62.300 0.013 0.000 1.065 127 V CB -0.336 31.471 31.823 -0.027 0.000 0.904 127 V HN 0.988 nan 8.190 nan 0.000 0.435 128 G N 0.213 109.076 108.800 0.105 0.000 2.368 128 G HA2 0.265 4.226 3.960 0.001 0.000 0.269 128 G HA3 0.265 4.226 3.960 0.001 0.000 0.269 128 G C -1.578 173.413 174.900 0.152 0.000 1.291 128 G CA -0.797 44.372 45.100 0.115 0.000 0.903 128 G HN 0.244 nan 8.290 nan 0.000 0.483 129 K N -0.266 120.159 120.400 0.042 0.000 2.166 129 K HA 0.826 5.147 4.320 0.001 0.000 0.245 129 K C -0.045 176.528 176.600 -0.044 0.000 0.967 129 K CA -0.179 56.055 56.287 -0.088 0.000 0.863 129 K CB 2.194 34.590 32.500 -0.172 0.000 1.107 129 K HN 0.940 nan 8.250 nan 0.000 0.436 130 A N 0.719 123.496 122.820 -0.071 0.000 2.483 130 A HA 0.864 5.184 4.320 0.001 0.000 0.286 130 A C -0.949 176.624 177.584 -0.017 0.000 1.207 130 A CA -0.569 51.465 52.037 -0.006 0.000 0.764 130 A CB 1.371 20.402 19.000 0.053 0.000 1.341 130 A HN 0.656 nan 8.150 nan 0.000 0.428 131 S N 0.000 115.706 115.700 0.010 0.000 2.498 131 S HA 0.000 4.471 4.470 0.001 0.000 0.327 131 S CA 0.000 58.204 58.200 0.007 0.000 1.107 131 S CB 0.000 63.205 63.200 0.009 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517