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 3dm8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEHSLWRFS RALHRALNDR QTEELATIID DNIDWAIYGP IDMFPFFGAR DATA SEQUENCE QGKAAVLEVC RQIADSVRIY RYHRESVMLG IDSAASMVRY SLTAAGTNRP DATA SEQUENCE ISVRMALFTQ FQNGRLTNLR MVLDTFDLVE QALGR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 T N -0.732 113.830 114.554 0.014 0.000 3.043 2 T HA 0.341 4.692 4.350 0.000 0.000 0.272 2 T C 0.098 174.840 174.700 0.070 0.000 0.990 2 T CA -0.068 62.056 62.100 0.039 0.000 0.897 2 T CB 0.392 69.277 68.868 0.028 0.000 1.111 2 T HN 0.683 nan 8.240 nan 0.000 0.529 3 E N 1.694 121.933 120.200 0.064 0.000 2.186 3 E HA 0.162 4.513 4.350 0.000 0.000 0.255 3 E C -0.932 175.736 176.600 0.113 0.000 0.881 3 E CA -0.688 55.791 56.400 0.132 0.000 0.752 3 E CB 0.620 30.384 29.700 0.106 0.000 1.176 3 E HN 0.367 nan 8.360 nan 0.000 0.421 4 H N 2.737 121.875 119.070 0.113 0.000 2.897 4 H HA 0.010 4.566 4.556 0.000 0.000 0.347 4 H C 0.583 175.747 175.328 -0.273 0.000 1.068 4 H CA 0.834 56.801 56.048 -0.133 0.000 1.426 4 H CB 1.300 30.911 29.762 -0.253 0.000 1.410 4 H HN 0.528 nan 8.280 nan 0.000 0.597 5 S N 4.335 119.642 115.700 -0.656 0.000 2.419 5 S HA -0.177 4.294 4.470 0.000 0.000 0.235 5 S C 2.112 176.398 174.600 -0.524 0.000 1.019 5 S CA 0.906 58.679 58.200 -0.711 0.000 0.982 5 S CB -0.074 62.304 63.200 -1.370 0.000 0.789 5 S HN 0.581 nan 8.310 nan 0.000 0.490 6 L N 0.662 121.681 121.223 -0.341 0.000 2.046 6 L HA -0.010 4.330 4.340 0.000 0.000 0.208 6 L C 1.763 178.591 176.870 -0.069 0.000 1.077 6 L CA 1.647 56.389 54.840 -0.164 0.000 0.747 6 L CB -0.738 40.986 42.059 -0.557 0.000 0.896 6 L HN 0.443 nan 8.230 nan 0.000 0.432 7 W N -0.198 121.177 121.300 0.124 0.000 2.388 7 W HA -0.106 4.554 4.660 0.000 0.000 0.294 7 W C 2.612 179.161 176.519 0.051 0.000 1.212 7 W CA 0.577 57.957 57.345 0.057 0.000 1.271 7 W CB -0.329 29.140 29.460 0.016 0.000 1.126 7 W HN 0.007 nan 8.180 nan 0.000 0.535 8 R N -0.346 120.292 120.500 0.229 0.000 2.075 8 R HA -0.155 4.186 4.340 0.000 0.000 0.232 8 R C 2.142 178.568 176.300 0.210 0.000 1.126 8 R CA 1.720 57.918 56.100 0.164 0.000 0.963 8 R CB -1.008 29.350 30.300 0.097 0.000 0.858 8 R HN 0.189 nan 8.270 nan 0.000 0.435 9 F N 1.244 121.269 119.950 0.126 0.000 2.146 9 F HA -0.149 4.379 4.527 0.000 0.000 0.298 9 F C 2.493 178.405 175.800 0.186 0.000 1.096 9 F CA 1.542 59.654 58.000 0.187 0.000 1.275 9 F CB -0.510 38.664 39.000 0.290 0.000 1.008 9 F HN -0.126 nan 8.300 nan 0.000 0.480 10 S N 0.143 115.855 115.700 0.020 0.000 2.368 10 S HA -0.218 4.252 4.470 0.000 0.000 0.225 10 S C 2.370 176.935 174.600 -0.058 0.000 1.030 10 S CA 1.410 59.570 58.200 -0.067 0.000 0.999 10 S CB -0.482 62.817 63.200 0.166 0.000 0.844 10 S HN 0.543 nan 8.310 nan 0.000 0.459 11 R N 0.393 120.896 120.500 0.006 0.000 2.075 11 R HA 0.017 4.358 4.340 0.000 0.000 0.232 11 R C 2.372 178.679 176.300 0.012 0.000 1.126 11 R CA 1.342 57.429 56.100 -0.021 0.000 0.963 11 R CB -0.638 29.654 30.300 -0.012 0.000 0.858 11 R HN 0.435 nan 8.270 nan 0.000 0.435 12 A N 0.975 123.802 122.820 0.012 0.000 1.902 12 A HA -0.159 4.161 4.320 0.000 0.000 0.217 12 A C 2.015 179.597 177.584 -0.004 0.000 1.181 12 A CA 1.218 53.273 52.037 0.030 0.000 0.623 12 A CB -0.571 18.480 19.000 0.085 0.000 0.818 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 L N -0.901 120.250 121.223 -0.120 0.000 2.093 13 L HA -0.109 4.231 4.340 0.000 0.000 0.208 13 L C 2.280 179.153 176.870 0.006 0.000 1.085 13 L CA 2.668 57.438 54.840 -0.117 0.000 0.755 13 L CB -0.859 40.992 42.059 -0.348 0.000 0.904 13 L HN 0.641 nan 8.230 nan 0.000 0.435 14 H N -0.519 118.511 119.070 -0.065 0.000 2.319 14 H HA -0.150 4.407 4.556 0.000 0.000 0.299 14 H C 2.370 177.688 175.328 -0.017 0.000 1.092 14 H CA 2.115 58.147 56.048 -0.028 0.000 1.302 14 H CB 0.092 29.797 29.762 -0.095 0.000 1.373 14 H HN 0.237 nan 8.280 nan 0.000 0.497 15 R N -0.126 120.478 120.500 0.173 0.000 2.091 15 R HA -0.133 4.208 4.340 0.000 0.000 0.238 15 R C 2.531 178.848 176.300 0.028 0.000 1.136 15 R CA 1.061 57.225 56.100 0.106 0.000 0.959 15 R CB -0.326 30.020 30.300 0.077 0.000 0.856 15 R HN 0.423 nan 8.270 nan 0.000 0.437 16 A N 1.103 123.932 122.820 0.014 0.000 1.872 16 A HA -0.042 4.279 4.320 0.000 0.000 0.214 16 A C 2.190 179.757 177.584 -0.029 0.000 1.187 16 A CA 0.853 52.889 52.037 -0.001 0.000 0.614 16 A CB -0.361 18.643 19.000 0.008 0.000 0.826 16 A HN 0.135 nan 8.150 nan 0.000 0.442 17 L N -0.870 120.324 121.223 -0.050 0.000 2.109 17 L HA -0.092 4.249 4.340 0.000 0.000 0.207 17 L C 2.111 178.917 176.870 -0.107 0.000 1.086 17 L CA 1.237 56.031 54.840 -0.076 0.000 0.760 17 L CB -0.450 41.563 42.059 -0.075 0.000 0.910 17 L HN 0.342 nan 8.230 nan 0.000 0.437 18 N N -0.837 117.769 118.700 -0.158 0.000 2.439 18 N HA -0.068 4.672 4.740 0.000 0.000 0.176 18 N C 1.043 176.510 175.510 -0.073 0.000 1.029 18 N CA 0.814 53.767 53.050 -0.162 0.000 0.886 18 N CB 0.281 38.572 38.487 -0.326 0.000 1.057 18 N HN 0.157 nan 8.380 nan 0.000 0.437 19 D N 0.259 120.635 120.400 -0.041 0.000 2.398 19 D HA 0.112 4.752 4.640 0.000 0.000 0.210 19 D C -0.077 176.220 176.300 -0.005 0.000 1.094 19 D CA 0.057 54.053 54.000 -0.005 0.000 0.839 19 D CB 0.600 41.414 40.800 0.024 0.000 0.963 19 D HN -0.009 nan 8.370 nan 0.000 0.506 20 R N 0.865 121.356 120.500 -0.015 0.000 3.627 20 R HA -0.204 4.136 4.340 0.000 0.000 0.281 20 R C -0.422 175.877 176.300 -0.001 0.000 1.140 20 R CA 0.503 56.596 56.100 -0.011 0.000 0.761 20 R CB -3.137 27.157 30.300 -0.011 0.000 1.181 20 R HN 0.447 nan 8.270 nan 0.000 0.472 21 Q N -0.000 119.804 119.800 0.006 0.000 2.400 21 Q HA 0.273 4.613 4.340 0.000 0.000 0.255 21 Q C 1.018 177.028 176.000 0.017 0.000 1.008 21 Q CA 0.142 55.953 55.803 0.013 0.000 0.841 21 Q CB 1.380 30.131 28.738 0.020 0.000 1.220 21 Q HN 0.324 nan 8.270 nan 0.000 0.474 22 T N -1.676 112.886 114.554 0.015 0.000 3.054 22 T HA 0.096 4.446 4.350 0.000 0.000 0.255 22 T C 0.755 175.470 174.700 0.025 0.000 1.035 22 T CA -0.106 62.005 62.100 0.018 0.000 0.941 22 T CB 0.286 69.159 68.868 0.008 0.000 1.026 22 T HN 0.291 nan 8.240 nan 0.000 0.533 23 E N 2.330 122.545 120.200 0.025 0.000 2.077 23 E HA -0.063 4.288 4.350 0.000 0.000 0.193 23 E C 2.096 178.719 176.600 0.039 0.000 0.989 23 E CA 1.331 57.748 56.400 0.027 0.000 0.800 23 E CB -0.199 29.514 29.700 0.022 0.000 0.746 23 E HN 0.673 nan 8.360 nan 0.000 0.452 24 E N -0.063 120.164 120.200 0.044 0.000 2.106 24 E HA -0.138 4.212 4.350 0.000 0.000 0.192 24 E C 1.932 178.583 176.600 0.085 0.000 0.984 24 E CA 0.498 56.933 56.400 0.059 0.000 0.806 24 E CB -0.062 29.671 29.700 0.056 0.000 0.750 24 E HN 0.096 nan 8.360 nan 0.000 0.458 25 L N 0.962 122.235 121.223 0.084 0.000 2.056 25 L HA -0.088 4.252 4.340 0.000 0.000 0.207 25 L C 2.200 179.137 176.870 0.113 0.000 1.078 25 L CA 1.935 56.848 54.840 0.121 0.000 0.749 25 L CB -0.582 41.535 42.059 0.095 0.000 0.901 25 L HN 0.013 nan 8.230 nan 0.000 0.433 26 A N -1.781 121.080 122.820 0.068 0.000 1.972 26 A HA -0.187 4.133 4.320 0.000 0.000 0.219 26 A C 2.241 179.858 177.584 0.056 0.000 1.169 26 A CA 2.149 54.215 52.037 0.048 0.000 0.635 26 A CB -1.103 17.913 19.000 0.027 0.000 0.810 26 A HN 0.516 nan 8.150 nan 0.000 0.446 27 T N -0.440 114.153 114.554 0.064 0.000 2.821 27 T HA -0.028 4.322 4.350 0.000 0.000 0.267 27 T C 1.756 176.505 174.700 0.082 0.000 1.046 27 T CA 1.378 63.516 62.100 0.062 0.000 1.139 27 T CB -0.215 68.688 68.868 0.057 0.000 0.871 27 T HN 0.459 nan 8.240 nan 0.000 0.454 28 I N 0.306 120.948 120.570 0.120 0.000 3.030 28 I HA 0.097 4.267 4.170 0.000 0.000 0.270 28 I C -0.317 175.891 176.117 0.152 0.000 1.211 28 I CA 0.261 61.659 61.300 0.163 0.000 1.479 28 I CB 0.328 38.479 38.000 0.251 0.000 1.105 28 I HN 0.046 nan 8.210 nan 0.000 0.447 29 I N 1.984 122.629 120.570 0.126 0.000 2.396 29 I HA 0.029 4.199 4.170 0.000 0.000 0.289 29 I C 0.154 176.295 176.117 0.039 0.000 1.056 29 I CA 0.075 61.421 61.300 0.077 0.000 1.365 29 I CB 0.107 38.142 38.000 0.058 0.000 1.407 29 I HN 0.097 nan 8.210 nan 0.000 0.509 30 D N 4.433 124.845 120.400 0.021 0.000 2.399 30 D HA -0.025 4.616 4.640 0.000 0.000 0.241 30 D C 0.964 177.266 176.300 0.003 0.000 1.133 30 D CA 0.027 54.035 54.000 0.013 0.000 0.890 30 D CB 0.990 41.790 40.800 0.001 0.000 1.201 30 D HN 0.383 nan 8.370 nan 0.000 0.432 31 D N 1.831 122.233 120.400 0.004 0.000 2.221 31 D HA -0.138 4.503 4.640 0.000 0.000 0.204 31 D C 0.286 176.582 176.300 -0.007 0.000 0.982 31 D CA 1.217 55.215 54.000 -0.002 0.000 0.857 31 D CB -0.125 40.676 40.800 0.000 0.000 0.934 31 D HN 0.467 nan 8.370 nan 0.000 0.475 32 N N -0.242 118.456 118.700 -0.003 0.000 2.401 32 N HA 0.189 4.929 4.740 0.000 0.000 0.264 32 N C 0.103 175.614 175.510 0.001 0.000 1.238 32 N CA -0.244 52.805 53.050 -0.002 0.000 0.889 32 N CB 1.139 39.626 38.487 0.000 0.000 1.196 32 N HN 0.112 nan 8.380 nan 0.000 0.511 33 I N 0.851 121.421 120.570 0.001 0.000 2.948 33 I HA -0.146 4.024 4.170 0.000 0.000 0.303 33 I C -0.185 175.960 176.117 0.047 0.000 1.224 33 I CA 0.801 62.111 61.300 0.017 0.000 1.442 33 I CB 0.493 38.511 38.000 0.030 0.000 1.328 33 I HN 0.152 nan 8.210 nan 0.000 0.578 34 D N 8.982 129.414 120.400 0.053 0.000 2.427 34 D HA 0.166 4.806 4.640 0.000 0.000 0.226 34 D C -1.511 174.864 176.300 0.125 0.000 1.076 34 D CA -0.285 53.757 54.000 0.071 0.000 0.849 34 D CB 0.627 41.441 40.800 0.024 0.000 1.052 34 D HN 0.506 nan 8.370 nan 0.000 0.515 35 W N 4.237 125.497 121.300 -0.066 0.000 2.736 35 W HA 0.667 5.328 4.660 0.001 0.000 0.335 35 W C -1.980 174.475 176.519 -0.106 0.000 1.059 35 W CA -0.811 56.487 57.345 -0.079 0.000 1.226 35 W CB 1.918 31.349 29.460 -0.048 0.000 1.416 35 W HN 0.428 nan 8.180 nan 0.000 0.505 36 A N 6.293 128.882 122.820 -0.385 0.000 2.517 36 A HA 0.697 5.017 4.320 0.000 0.000 0.297 36 A C -1.965 175.142 177.584 -0.795 0.000 1.050 36 A CA -0.680 51.059 52.037 -0.496 0.000 0.694 36 A CB 1.194 19.857 19.000 -0.562 0.000 1.277 36 A HN 0.494 nan 8.150 nan 0.000 0.400 37 I N 2.093 122.302 120.570 -0.601 0.000 2.389 37 I HA 0.298 4.468 4.170 0.000 0.000 0.288 37 I C -1.259 174.499 176.117 -0.598 0.000 0.999 37 I CA -0.477 60.477 61.300 -0.576 0.000 1.129 37 I CB 1.518 39.325 38.000 -0.321 0.000 1.288 37 I HN 0.664 nan 8.210 nan 0.000 0.444 38 Y N 4.999 125.120 120.300 -0.298 0.000 2.452 38 Y HA 0.619 5.170 4.550 0.001 0.000 0.348 38 Y C 0.917 176.624 175.900 -0.322 0.000 0.985 38 Y CA -0.118 57.852 58.100 -0.217 0.000 1.214 38 Y CB 1.131 39.504 38.460 -0.146 0.000 1.136 38 Y HN 0.690 nan 8.280 nan 0.000 0.523 39 G N 3.434 112.175 108.800 -0.097 0.000 2.495 39 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 39 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 39 G C -3.378 171.731 174.900 0.348 0.000 1.397 39 G CA -1.411 43.700 45.100 0.020 0.000 0.790 39 G HN 0.147 nan 8.290 nan 0.000 0.486 40 P HA 0.255 nan 4.420 nan 0.000 0.284 40 P C 1.254 178.705 177.300 0.251 0.000 1.343 40 P CA -0.454 62.825 63.100 0.297 0.000 0.826 40 P CB 0.575 32.415 31.700 0.234 0.000 0.956 41 I N 0.716 121.383 120.570 0.161 0.000 2.830 41 I HA -0.126 4.044 4.170 0.000 0.000 0.263 41 I C 1.036 177.123 176.117 -0.049 0.000 1.230 41 I CA 0.927 62.265 61.300 0.064 0.000 1.480 41 I CB -0.598 37.448 38.000 0.076 0.000 1.095 41 I HN 0.063 nan 8.210 nan 0.000 0.455 42 D N 1.536 121.909 120.400 -0.045 0.000 2.144 42 D HA -0.258 4.383 4.640 0.000 0.000 0.200 42 D C 2.080 178.261 176.300 -0.199 0.000 0.978 42 D CA 1.513 55.459 54.000 -0.092 0.000 0.833 42 D CB -0.360 40.406 40.800 -0.056 0.000 0.961 42 D HN 0.522 nan 8.370 nan 0.000 0.470 43 M N -1.133 118.282 119.600 -0.309 0.000 2.429 43 M HA 0.156 4.637 4.480 0.000 0.000 0.265 43 M C -0.164 175.581 176.300 -0.924 0.000 1.120 43 M CA 0.709 55.620 55.300 -0.648 0.000 1.173 43 M CB 0.415 32.459 32.600 -0.927 0.000 1.343 43 M HN -0.197 nan 8.290 nan 0.000 0.464 44 F N 0.216 119.900 119.950 -0.444 0.000 2.443 44 F HA 0.388 4.915 4.527 0.000 0.000 0.369 44 F C -2.081 173.129 175.800 -0.983 0.000 1.090 44 F CA -2.049 55.320 58.000 -1.051 0.000 1.129 44 F CB 0.443 38.413 39.000 -1.717 0.000 1.367 44 F HN -0.026 nan 8.300 nan 0.000 0.465 45 P HA -0.128 nan 4.420 nan 0.000 0.230 45 P C 1.252 178.492 177.300 -0.099 0.000 1.158 45 P CA 1.007 63.981 63.100 -0.210 0.000 0.769 45 P CB -0.250 31.399 31.700 -0.086 0.000 0.807 46 F N -4.088 115.864 119.950 0.004 0.000 2.811 46 F HA 0.225 4.752 4.527 0.000 0.000 0.301 46 F C 0.728 176.672 175.800 0.239 0.000 1.151 46 F CA -0.626 57.413 58.000 0.066 0.000 1.412 46 F CB -1.058 37.961 39.000 0.031 0.000 1.113 46 F HN -0.308 nan 8.300 nan 0.000 0.579 47 F N 1.829 121.836 119.950 0.095 0.000 2.390 47 F HA 0.623 5.150 4.527 0.000 0.000 0.307 47 F C 1.118 176.988 175.800 0.117 0.000 1.227 47 F CA -0.673 57.408 58.000 0.135 0.000 1.179 47 F CB 0.035 39.068 39.000 0.054 0.000 1.280 47 F HN 0.276 nan 8.300 nan 0.000 0.548 48 G N -0.383 108.578 108.800 0.268 0.000 2.610 48 G HA2 0.350 4.311 3.960 0.000 0.000 0.304 48 G HA3 0.350 4.311 3.960 0.000 0.000 0.304 48 G C -1.241 173.723 174.900 0.107 0.000 1.309 48 G CA -0.645 44.530 45.100 0.125 0.000 0.906 48 G HN 1.057 nan 8.290 nan 0.000 0.521 49 A N 0.061 122.928 122.820 0.078 0.000 2.316 49 A HA 0.856 5.177 4.320 0.000 0.000 0.284 49 A C 0.482 178.165 177.584 0.165 0.000 1.115 49 A CA 0.090 52.189 52.037 0.103 0.000 0.812 49 A CB 0.672 19.707 19.000 0.058 0.000 1.064 49 A HN 0.914 nan 8.150 nan 0.000 0.489 50 R N 1.041 121.672 120.500 0.218 0.000 2.740 50 R HA 0.499 4.839 4.340 0.000 0.000 0.273 50 R C -1.421 174.932 176.300 0.089 0.000 0.998 50 R CA -0.738 55.427 56.100 0.110 0.000 0.900 50 R CB 1.760 32.055 30.300 -0.009 0.000 1.223 50 R HN 0.783 nan 8.270 nan 0.000 0.466 51 Q N 0.408 120.228 119.800 0.033 0.000 2.340 51 Q HA 0.656 4.996 4.340 0.000 0.000 0.268 51 Q C 0.201 176.194 176.000 -0.013 0.000 1.031 51 Q CA -0.532 55.284 55.803 0.022 0.000 0.804 51 Q CB 2.365 31.116 28.738 0.021 0.000 1.286 51 Q HN 0.842 nan 8.270 nan 0.000 0.448 52 G N 1.541 110.331 108.800 -0.018 0.000 2.692 52 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 52 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 52 G C 0.362 175.221 174.900 -0.069 0.000 1.243 52 G CA -0.021 45.059 45.100 -0.033 0.000 0.782 52 G HN 0.625 nan 8.290 nan 0.000 0.625 53 K N 0.764 121.131 120.400 -0.056 0.000 2.063 53 K HA 0.013 4.333 4.320 0.000 0.000 0.208 53 K C 2.897 179.443 176.600 -0.090 0.000 1.048 53 K CA 2.552 58.796 56.287 -0.072 0.000 0.928 53 K CB -0.349 32.130 32.500 -0.034 0.000 0.713 53 K HN 1.227 nan 8.250 nan 0.000 0.442 54 A N 0.975 123.756 122.820 -0.065 0.000 1.883 54 A HA -0.131 4.189 4.320 0.000 0.000 0.217 54 A C 2.367 179.899 177.584 -0.086 0.000 1.186 54 A CA 2.040 54.041 52.037 -0.061 0.000 0.624 54 A CB -0.951 18.026 19.000 -0.038 0.000 0.822 54 A HN 0.527 nan 8.150 nan 0.000 0.444 55 A N -0.821 121.940 122.820 -0.098 0.000 1.930 55 A HA 0.066 4.386 4.320 0.000 0.000 0.217 55 A C 2.194 179.646 177.584 -0.219 0.000 1.175 55 A CA 1.651 53.619 52.037 -0.115 0.000 0.627 55 A CB -0.744 18.205 19.000 -0.085 0.000 0.815 55 A HN 0.381 nan 8.150 nan 0.000 0.443 56 V N 0.057 119.771 119.914 -0.334 0.000 2.453 56 V HA -0.200 3.920 4.120 0.000 0.000 0.247 56 V C 2.489 178.330 176.094 -0.422 0.000 1.048 56 V CA 1.659 63.577 62.300 -0.637 0.000 1.049 56 V CB -0.674 30.659 31.823 -0.816 0.000 0.672 56 V HN 0.562 nan 8.190 nan 0.000 0.457 57 L N -0.013 121.071 121.223 -0.232 0.000 2.131 57 L HA -0.179 4.161 4.340 0.000 0.000 0.210 57 L C 2.617 179.423 176.870 -0.106 0.000 1.092 57 L CA 1.634 56.394 54.840 -0.134 0.000 0.759 57 L CB -0.471 41.542 42.059 -0.077 0.000 0.903 57 L HN 0.385 nan 8.230 nan 0.000 0.435 58 E N 0.336 120.475 120.200 -0.103 0.000 2.047 58 E HA -0.163 4.187 4.350 0.000 0.000 0.191 58 E C 2.108 178.682 176.600 -0.044 0.000 0.987 58 E CA 1.349 57.715 56.400 -0.058 0.000 0.799 58 E CB -0.244 29.433 29.700 -0.038 0.000 0.752 58 E HN 0.157 nan 8.360 nan 0.000 0.449 59 V N 0.095 119.966 119.914 -0.071 0.000 2.282 59 V HA -0.390 3.730 4.120 0.000 0.000 0.249 59 V C 2.537 178.607 176.094 -0.041 0.000 1.057 59 V CA 2.007 64.310 62.300 0.006 0.000 1.032 59 V CB -0.624 31.198 31.823 -0.001 0.000 0.645 59 V HN 0.505 nan 8.190 nan 0.000 0.447 60 C N -0.817 118.435 119.300 -0.081 0.000 2.432 60 C HA -0.077 4.383 4.460 0.000 0.000 0.280 60 C C 2.860 177.806 174.990 -0.072 0.000 1.353 60 C CA 0.993 59.981 59.018 -0.050 0.000 1.766 60 C CB -1.221 26.505 27.740 -0.022 0.000 1.924 60 C HN 0.543 nan 8.230 nan 0.000 0.509 61 R N 0.883 121.345 120.500 -0.064 0.000 2.066 61 R HA -0.145 4.195 4.340 0.000 0.000 0.232 61 R C 2.197 178.457 176.300 -0.067 0.000 1.131 61 R CA 1.529 57.598 56.100 -0.052 0.000 0.955 61 R CB -0.296 29.985 30.300 -0.032 0.000 0.851 61 R HN 0.600 nan 8.270 nan 0.000 0.432 62 Q N 0.162 119.920 119.800 -0.068 0.000 2.084 62 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 62 Q C 2.211 178.046 176.000 -0.274 0.000 0.978 62 Q CA 1.727 57.489 55.803 -0.068 0.000 0.844 62 Q CB -0.084 28.699 28.738 0.075 0.000 0.898 62 Q HN 0.422 nan 8.270 nan 0.000 0.426 63 I N 0.580 120.859 120.570 -0.484 0.000 2.226 63 I HA -0.270 3.901 4.170 0.000 0.000 0.245 63 I C 2.434 178.398 176.117 -0.256 0.000 1.100 63 I CA 0.924 61.859 61.300 -0.608 0.000 1.374 63 I CB -0.422 37.297 38.000 -0.468 0.000 1.057 63 I HN 0.162 nan 8.210 nan 0.000 0.413 64 A N 0.429 123.156 122.820 -0.154 0.000 1.940 64 A HA -0.261 4.060 4.320 0.000 0.000 0.219 64 A C 1.936 179.479 177.584 -0.069 0.000 1.176 64 A CA 2.167 54.150 52.037 -0.090 0.000 0.631 64 A CB -0.614 18.348 19.000 -0.063 0.000 0.814 64 A HN 0.340 nan 8.150 nan 0.000 0.446 65 D N -0.431 119.930 120.400 -0.065 0.000 2.178 65 D HA -0.049 4.591 4.640 0.000 0.000 0.201 65 D C 2.099 178.390 176.300 -0.015 0.000 0.980 65 D CA 1.527 55.510 54.000 -0.030 0.000 0.842 65 D CB -0.088 40.705 40.800 -0.013 0.000 0.948 65 D HN 0.400 nan 8.370 nan 0.000 0.472 66 S N -0.790 114.892 115.700 -0.030 0.000 2.470 66 S HA 0.086 4.556 4.470 0.000 0.000 0.222 66 S C 0.829 175.445 174.600 0.027 0.000 1.024 66 S CA -0.029 58.185 58.200 0.024 0.000 0.931 66 S CB 0.797 64.039 63.200 0.069 0.000 0.791 66 S HN 0.209 nan 8.310 nan 0.000 0.513 67 V N -0.219 119.687 119.914 -0.013 0.000 3.114 67 V HA 0.744 4.864 4.120 0.000 0.000 0.308 67 V C -0.995 175.084 176.094 -0.025 0.000 1.168 67 V CA -1.400 60.900 62.300 -0.001 0.000 1.015 67 V CB 2.182 34.007 31.823 0.003 0.000 1.050 67 V HN 0.139 nan 8.190 nan 0.000 0.433 68 R N 2.303 122.797 120.500 -0.011 0.000 2.513 68 R HA 0.762 5.102 4.340 0.000 0.000 0.301 68 R C -1.551 174.728 176.300 -0.036 0.000 0.968 68 R CA -0.732 55.349 56.100 -0.031 0.000 0.872 68 R CB 1.751 32.051 30.300 -0.001 0.000 1.177 68 R HN 0.865 nan 8.270 nan 0.000 0.444 69 I N 5.916 126.393 120.570 -0.155 0.000 2.342 69 I HA 0.162 4.333 4.170 0.000 0.000 0.291 69 I C 0.224 176.251 176.117 -0.149 0.000 1.010 69 I CA -0.388 60.718 61.300 -0.324 0.000 1.308 69 I CB 1.094 38.660 38.000 -0.723 0.000 1.400 69 I HN 0.770 nan 8.210 nan 0.000 0.488 70 Y N 4.092 124.291 120.300 -0.168 0.000 2.430 70 Y HA 0.544 5.094 4.550 0.000 0.000 0.248 70 Y C 0.584 176.479 175.900 -0.007 0.000 1.108 70 Y CA -0.727 57.341 58.100 -0.053 0.000 1.264 70 Y CB 0.360 38.801 38.460 -0.033 0.000 1.172 70 Y HN 0.422 nan 8.280 nan 0.000 0.520 71 R N 0.133 120.384 120.500 -0.416 0.000 2.566 71 R HA 0.425 4.765 4.340 0.000 0.000 0.271 71 R C -2.397 173.734 176.300 -0.281 0.000 1.071 71 R CA -0.625 55.366 56.100 -0.181 0.000 0.915 71 R CB 1.498 31.708 30.300 -0.150 0.000 1.228 71 R HN 0.086 nan 8.270 nan 0.000 0.449 72 Y N 2.200 122.485 120.300 -0.026 0.000 2.393 72 Y HA 0.412 4.962 4.550 0.000 0.000 0.341 72 Y C -0.206 175.782 175.900 0.146 0.000 0.988 72 Y CA -0.598 57.541 58.100 0.065 0.000 1.078 72 Y CB 1.823 40.319 38.460 0.061 0.000 1.203 72 Y HN 0.395 nan 8.280 nan 0.000 0.453 73 H N 3.181 122.373 119.070 0.203 0.000 2.823 73 H HA 0.474 5.030 4.556 0.000 0.000 0.332 73 H C -1.197 174.215 175.328 0.139 0.000 0.980 73 H CA -0.988 55.141 56.048 0.135 0.000 1.286 73 H CB 1.183 30.991 29.762 0.077 0.000 1.541 73 H HN 0.689 nan 8.280 nan 0.000 0.521 74 R N 3.436 123.685 120.500 -0.418 0.000 2.207 74 R HA 0.142 4.482 4.340 0.000 0.000 0.334 74 R C 0.603 176.628 176.300 -0.458 0.000 1.013 74 R CA -0.056 55.886 56.100 -0.263 0.000 0.858 74 R CB 0.642 30.901 30.300 -0.068 0.000 1.094 74 R HN 0.759 nan 8.270 nan 0.000 0.457 75 E N 0.609 120.655 120.200 -0.257 0.000 2.201 75 E HA 0.096 4.446 4.350 0.000 0.000 0.193 75 E C -0.209 176.356 176.600 -0.058 0.000 0.957 75 E CA 0.296 56.613 56.400 -0.138 0.000 0.858 75 E CB 0.579 30.275 29.700 -0.006 0.000 0.816 75 E HN 0.350 nan 8.360 nan 0.000 0.475 76 S N -0.043 115.627 115.700 -0.050 0.000 2.541 76 S HA 0.501 4.971 4.470 0.000 0.000 0.271 76 S C -1.655 172.922 174.600 -0.038 0.000 1.133 76 S CA -0.722 57.457 58.200 -0.035 0.000 0.876 76 S CB 1.795 64.974 63.200 -0.036 0.000 1.105 76 S HN -0.074 nan 8.310 nan 0.000 0.470 77 V N 4.802 124.703 119.914 -0.023 0.000 2.711 77 V HA 0.524 4.644 4.120 0.000 0.000 0.304 77 V C -0.924 175.142 176.094 -0.048 0.000 1.097 77 V CA -0.475 61.808 62.300 -0.028 0.000 0.906 77 V CB 1.831 33.707 31.823 0.089 0.000 1.015 77 V HN 0.920 nan 8.190 nan 0.000 0.427 78 M N 6.091 125.630 119.600 -0.103 0.000 2.046 78 M HA 0.559 5.039 4.480 0.000 0.000 0.309 78 M C -1.247 174.978 176.300 -0.125 0.000 0.935 78 M CA -0.233 55.014 55.300 -0.087 0.000 0.915 78 M CB 1.691 34.246 32.600 -0.075 0.000 1.474 78 M HN 0.394 nan 8.290 nan 0.000 0.415 79 L N 2.438 123.590 121.223 -0.119 0.000 2.295 79 L HA 0.841 5.181 4.340 0.000 0.000 0.285 79 L C 0.550 177.398 176.870 -0.036 0.000 1.035 79 L CA -0.518 54.208 54.840 -0.190 0.000 0.806 79 L CB 1.663 43.560 42.059 -0.271 0.000 1.214 79 L HN 0.768 nan 8.230 nan 0.000 0.426 80 G N 1.777 110.607 108.800 0.050 0.000 3.013 80 G HA2 0.516 4.477 3.960 0.000 0.000 0.278 80 G HA3 0.516 4.477 3.960 0.000 0.000 0.278 80 G C 0.735 175.755 174.900 0.199 0.000 1.353 80 G CA -0.627 44.538 45.100 0.108 0.000 1.043 80 G HN 0.540 nan 8.290 nan 0.000 0.523 81 I N -0.429 120.208 120.570 0.112 0.000 2.142 81 I HA -0.074 4.096 4.170 0.000 0.000 0.240 81 I C 0.846 176.969 176.117 0.010 0.000 1.078 81 I CA 1.296 62.629 61.300 0.056 0.000 1.343 81 I CB 0.165 38.181 38.000 0.027 0.000 1.046 81 I HN 0.231 nan 8.210 nan 0.000 0.405 82 D N 0.602 121.046 120.400 0.074 0.000 2.696 82 D HA 0.219 4.859 4.640 0.000 0.000 0.269 82 D C -0.413 176.048 176.300 0.267 0.000 1.319 82 D CA 0.267 54.332 54.000 0.107 0.000 0.826 82 D CB 0.674 41.523 40.800 0.081 0.000 1.086 82 D HN 0.274 nan 8.370 nan 0.000 0.481 83 S N -0.961 114.925 115.700 0.310 0.000 2.567 83 S HA 0.854 5.324 4.470 0.000 0.000 0.270 83 S C -1.219 173.531 174.600 0.251 0.000 1.152 83 S CA -0.870 57.502 58.200 0.287 0.000 0.835 83 S CB 2.585 65.870 63.200 0.142 0.000 1.115 83 S HN 0.091 nan 8.310 nan 0.000 0.459 84 A N 0.289 123.197 122.820 0.146 0.000 2.604 84 A HA 0.975 5.296 4.320 0.000 0.000 0.295 84 A C -0.897 176.611 177.584 -0.126 0.000 1.067 84 A CA -0.428 51.587 52.037 -0.036 0.000 0.683 84 A CB 0.958 19.868 19.000 -0.149 0.000 1.281 84 A HN 2.246 nan 8.150 nan 0.000 0.407 85 A N 0.250 122.923 122.820 -0.246 0.000 2.393 85 A HA 0.943 5.263 4.320 0.000 0.000 0.306 85 A C -0.352 176.996 177.584 -0.393 0.000 1.050 85 A CA 0.003 51.731 52.037 -0.516 0.000 0.724 85 A CB 1.555 20.126 19.000 -0.715 0.000 1.248 85 A HN 2.160 nan 8.150 nan 0.000 0.424 86 S N 1.071 116.526 115.700 -0.409 0.000 2.556 86 S HA 0.701 5.172 4.470 0.000 0.000 0.271 86 S C -1.206 173.277 174.600 -0.195 0.000 1.135 86 S CA -0.459 57.605 58.200 -0.228 0.000 0.858 86 S CB 1.318 64.438 63.200 -0.134 0.000 1.114 86 S HN 1.140 nan 8.310 nan 0.000 0.468 87 M N 4.842 124.372 119.600 -0.117 0.000 2.181 87 M HA 0.775 5.256 4.480 0.000 0.000 0.323 87 M C -1.452 174.823 176.300 -0.041 0.000 1.004 87 M CA -0.355 54.900 55.300 -0.076 0.000 0.941 87 M CB 1.372 33.940 32.600 -0.053 0.000 1.579 87 M HN 0.543 nan 8.290 nan 0.000 0.427 88 V N 5.112 125.008 119.914 -0.029 0.000 3.049 88 V HA 0.677 4.797 4.120 0.000 0.000 0.309 88 V C -1.641 174.466 176.094 0.021 0.000 1.148 88 V CA -0.678 61.635 62.300 0.021 0.000 0.990 88 V CB 2.522 34.402 31.823 0.096 0.000 1.039 88 V HN 0.930 nan 8.190 nan 0.000 0.430 89 R N 4.093 124.658 120.500 0.108 0.000 2.387 89 R HA 0.491 4.831 4.340 0.000 0.000 0.314 89 R C -1.711 174.702 176.300 0.188 0.000 0.958 89 R CA -0.512 55.654 56.100 0.110 0.000 0.846 89 R CB 1.635 32.018 30.300 0.137 0.000 1.147 89 R HN 0.844 nan 8.270 nan 0.000 0.447 90 Y N 1.080 121.310 120.300 -0.116 0.000 2.341 90 Y HA 0.236 4.787 4.550 0.000 0.000 0.337 90 Y C 0.094 175.821 175.900 -0.289 0.000 1.014 90 Y CA -0.929 56.999 58.100 -0.287 0.000 1.111 90 Y CB 2.309 40.604 38.460 -0.274 0.000 1.194 90 Y HN 0.467 nan 8.280 nan 0.000 0.462 91 S N 5.543 121.031 115.700 -0.353 0.000 2.433 91 S HA 0.556 5.027 4.470 0.000 0.000 0.310 91 S C -0.835 173.316 174.600 -0.749 0.000 1.097 91 S CA -0.722 57.151 58.200 -0.545 0.000 1.103 91 S CB 0.635 63.342 63.200 -0.823 0.000 0.992 91 S HN 0.516 nan 8.310 nan 0.000 0.469 92 L N 0.491 121.549 121.223 -0.275 0.000 2.341 92 L HA 0.995 5.336 4.340 0.000 0.000 0.254 92 L C -0.301 176.697 176.870 0.213 0.000 1.040 92 L CA -0.696 54.126 54.840 -0.030 0.000 0.837 92 L CB 1.603 43.634 42.059 -0.046 0.000 1.425 92 L HN 0.486 nan 8.230 nan 0.000 0.414 93 T N -0.529 114.145 114.554 0.200 0.000 2.861 93 T HA 0.850 5.200 4.350 0.000 0.000 0.287 93 T C -0.221 174.528 174.700 0.082 0.000 1.003 93 T CA -0.081 62.102 62.100 0.139 0.000 0.977 93 T CB 1.255 70.186 68.868 0.104 0.000 0.996 93 T HN 1.181 nan 8.240 nan 0.000 0.448 94 A N 3.351 126.218 122.820 0.078 0.000 2.450 94 A HA 0.677 4.997 4.320 0.000 0.000 0.255 94 A C 1.058 178.672 177.584 0.050 0.000 1.096 94 A CA -0.169 51.911 52.037 0.072 0.000 0.778 94 A CB -0.572 18.479 19.000 0.085 0.000 1.031 94 A HN 1.597 nan 8.150 nan 0.000 0.494 95 A N 2.020 124.866 122.820 0.044 0.000 2.531 95 A HA 0.468 4.789 4.320 0.000 0.000 0.236 95 A C 1.781 179.381 177.584 0.028 0.000 1.062 95 A CA 0.926 52.980 52.037 0.029 0.000 0.760 95 A CB -0.655 18.360 19.000 0.024 0.000 0.995 95 A HN 2.776 nan 8.150 nan 0.000 0.501 96 G N 1.330 110.141 108.800 0.018 0.000 3.078 96 G HA2 -0.390 3.571 3.960 0.000 0.000 0.227 96 G HA3 -0.390 3.571 3.960 0.000 0.000 0.227 96 G C 1.382 176.290 174.900 0.013 0.000 1.306 96 G CA 1.527 46.636 45.100 0.014 0.000 0.841 96 G HN 2.076 nan 8.290 nan 0.000 0.530 97 T N -1.674 112.892 114.554 0.020 0.000 3.067 97 T HA 0.213 4.564 4.350 0.000 0.000 0.257 97 T C 1.288 175.999 174.700 0.018 0.000 1.105 97 T CA 1.137 63.247 62.100 0.018 0.000 1.104 97 T CB -0.103 68.779 68.868 0.024 0.000 0.925 97 T HN 0.990 nan 8.240 nan 0.000 0.498 98 N N 0.562 119.275 118.700 0.021 0.000 2.708 98 N HA -0.144 4.597 4.740 0.000 0.000 0.251 98 N C -0.095 175.432 175.510 0.028 0.000 1.123 98 N CA 0.734 53.796 53.050 0.019 0.000 0.739 98 N CB -1.298 37.190 38.487 0.003 0.000 1.113 98 N HN 0.482 nan 8.380 nan 0.000 0.561 99 R N 1.357 121.881 120.500 0.040 0.000 2.484 99 R HA 0.172 4.513 4.340 0.000 0.000 0.293 99 R C -2.389 173.953 176.300 0.070 0.000 1.023 99 R CA -1.133 54.996 56.100 0.049 0.000 1.037 99 R CB 0.264 30.597 30.300 0.054 0.000 0.951 99 R HN 0.077 nan 8.270 nan 0.000 0.418 100 P HA 0.253 nan 4.420 nan 0.000 0.280 100 P C -0.741 176.621 177.300 0.104 0.000 1.244 100 P CA 0.004 63.173 63.100 0.116 0.000 0.784 100 P CB 0.799 32.568 31.700 0.115 0.000 0.913 101 I N 1.037 121.674 120.570 0.112 0.000 2.569 101 I HA 0.305 4.475 4.170 0.000 0.000 0.290 101 I C -0.185 175.964 176.117 0.054 0.000 1.088 101 I CA -0.684 60.665 61.300 0.082 0.000 1.047 101 I CB 2.361 40.413 38.000 0.087 0.000 1.237 101 I HN 0.200 nan 8.210 nan 0.000 0.421 102 S N 5.212 120.938 115.700 0.044 0.000 2.451 102 S HA 0.758 5.228 4.470 0.000 0.000 0.301 102 S C -0.950 173.666 174.600 0.028 0.000 1.116 102 S CA -0.426 57.786 58.200 0.021 0.000 1.093 102 S CB 1.206 64.419 63.200 0.023 0.000 1.017 102 S HN 0.330 nan 8.310 nan 0.000 0.482 103 V N 5.906 125.833 119.914 0.021 0.000 2.483 103 V HA 0.545 4.665 4.120 0.000 0.000 0.297 103 V C 0.018 176.095 176.094 -0.028 0.000 1.027 103 V CA -0.862 61.437 62.300 -0.003 0.000 0.855 103 V CB 1.532 33.343 31.823 -0.020 0.000 0.995 103 V HN 0.888 nan 8.190 nan 0.000 0.424 104 R N 5.146 125.633 120.500 -0.021 0.000 2.294 104 R HA 0.814 5.154 4.340 0.000 0.000 0.319 104 R C -0.998 175.266 176.300 -0.059 0.000 0.984 104 R CA -0.408 55.677 56.100 -0.025 0.000 0.861 104 R CB 1.074 31.381 30.300 0.011 0.000 1.104 104 R HN 0.765 nan 8.270 nan 0.000 0.451 105 M N 2.760 122.304 119.600 -0.092 0.000 2.572 105 M HA 0.529 5.009 4.480 0.000 0.000 0.299 105 M C -1.054 175.196 176.300 -0.083 0.000 1.205 105 M CA -0.952 54.280 55.300 -0.114 0.000 0.876 105 M CB 2.553 35.030 32.600 -0.206 0.000 1.728 105 M HN 0.647 nan 8.290 nan 0.000 0.458 106 A N 2.448 125.235 122.820 -0.054 0.000 2.330 106 A HA 0.850 5.170 4.320 0.000 0.000 0.313 106 A C -1.664 175.900 177.584 -0.032 0.000 1.124 106 A CA -0.577 51.431 52.037 -0.047 0.000 0.774 106 A CB 0.998 20.029 19.000 0.052 0.000 1.198 106 A HN 0.769 nan 8.150 nan 0.000 0.465 107 L N 2.765 123.890 121.223 -0.163 0.000 2.356 107 L HA 0.842 5.182 4.340 0.000 0.000 0.277 107 L C -1.816 174.873 176.870 -0.301 0.000 0.996 107 L CA -0.335 54.429 54.840 -0.128 0.000 0.822 107 L CB 0.957 42.952 42.059 -0.106 0.000 1.256 107 L HN 0.523 nan 8.230 nan 0.000 0.413 108 F N 2.748 122.631 119.950 -0.113 0.000 2.449 108 F HA 0.713 5.240 4.527 0.000 0.000 0.342 108 F C 0.303 176.005 175.800 -0.164 0.000 1.127 108 F CA -0.483 57.452 58.000 -0.107 0.000 0.975 108 F CB 2.164 41.112 39.000 -0.086 0.000 1.146 108 F HN 0.530 nan 8.300 nan 0.000 0.444 109 T N 0.530 115.056 114.554 -0.046 0.000 2.893 109 T HA 0.685 5.035 4.350 0.000 0.000 0.291 109 T C -0.924 173.622 174.700 -0.257 0.000 1.028 109 T CA -0.978 60.970 62.100 -0.254 0.000 0.995 109 T CB 2.276 70.927 68.868 -0.360 0.000 1.051 109 T HN 0.382 nan 8.240 nan 0.000 0.470 110 Q N 1.262 120.790 119.800 -0.454 0.000 2.394 110 Q HA 0.634 4.974 4.340 0.000 0.000 0.273 110 Q C -1.532 174.098 176.000 -0.616 0.000 1.089 110 Q CA -0.535 55.080 55.803 -0.314 0.000 0.812 110 Q CB 2.626 31.275 28.738 -0.147 0.000 1.353 110 Q HN 0.763 nan 8.270 nan 0.000 0.438 111 F N -0.378 119.541 119.950 -0.052 0.000 2.588 111 F HA 0.499 5.026 4.527 0.000 0.000 0.314 111 F C -0.076 175.695 175.800 -0.050 0.000 1.069 111 F CA -0.708 57.253 58.000 -0.065 0.000 0.931 111 F CB 2.362 41.307 39.000 -0.092 0.000 1.260 111 F HN 0.114 nan 8.300 nan 0.000 0.465 112 Q N 0.803 120.694 119.800 0.151 0.000 2.263 112 Q HA 0.336 4.676 4.340 0.000 0.000 0.262 112 Q C -0.595 175.445 176.000 0.067 0.000 0.984 112 Q CA -1.410 54.440 55.803 0.078 0.000 0.813 112 Q CB 1.950 30.711 28.738 0.038 0.000 1.299 112 Q HN 0.772 nan 8.270 nan 0.000 0.428 113 N N 0.704 119.429 118.700 0.041 0.000 2.725 113 N HA -0.249 4.491 4.740 0.000 0.000 0.249 113 N C 0.696 176.224 175.510 0.030 0.000 1.103 113 N CA 1.845 54.910 53.050 0.024 0.000 0.707 113 N CB -1.196 37.305 38.487 0.023 0.000 1.043 113 N HN 1.515 nan 8.380 nan 0.000 0.553 114 G N -1.003 107.819 108.800 0.037 0.000 2.143 114 G HA2 -0.339 3.621 3.960 0.000 0.000 0.249 114 G HA3 -0.339 3.621 3.960 0.000 0.000 0.249 114 G C 0.055 175.021 174.900 0.110 0.000 0.981 114 G CA 0.575 45.685 45.100 0.016 0.000 0.665 114 G HN 0.546 nan 8.290 nan 0.000 0.528 115 R N -0.817 119.780 120.500 0.162 0.000 2.664 115 R HA 0.620 4.961 4.340 0.000 0.000 0.286 115 R C -0.317 176.109 176.300 0.209 0.000 0.967 115 R CA -1.099 55.105 56.100 0.174 0.000 0.933 115 R CB 1.725 32.077 30.300 0.087 0.000 1.146 115 R HN 0.166 nan 8.270 nan 0.000 0.468 116 L N 2.498 123.785 121.223 0.107 0.000 2.433 116 L HA 0.088 4.428 4.340 0.000 0.000 0.275 116 L C 0.996 177.749 176.870 -0.195 0.000 1.128 116 L CA 0.894 55.568 54.840 -0.278 0.000 0.875 116 L CB 0.928 42.745 42.059 -0.404 0.000 1.171 116 L HN 0.861 nan 8.230 nan 0.000 0.463 117 T N 0.562 114.968 114.554 -0.247 0.000 2.969 117 T HA 0.256 4.607 4.350 0.000 0.000 0.250 117 T C 0.631 175.260 174.700 -0.118 0.000 1.021 117 T CA -0.215 61.810 62.100 -0.124 0.000 1.003 117 T CB -0.087 68.734 68.868 -0.079 0.000 1.040 117 T HN 0.503 nan 8.240 nan 0.000 0.492 118 N N 0.277 118.856 118.700 -0.203 0.000 2.369 118 N HA 0.475 5.215 4.740 0.000 0.000 0.287 118 N C -2.200 173.173 175.510 -0.229 0.000 1.067 118 N CA -0.479 52.481 53.050 -0.151 0.000 0.888 118 N CB 2.609 41.026 38.487 -0.117 0.000 1.616 118 N HN 0.361 nan 8.380 nan 0.000 0.482 119 L N 2.644 123.757 121.223 -0.183 0.000 2.431 119 L HA 0.665 5.005 4.340 0.000 0.000 0.266 119 L C -1.322 175.353 176.870 -0.324 0.000 0.978 119 L CA -0.614 54.048 54.840 -0.298 0.000 0.822 119 L CB 1.338 43.127 42.059 -0.449 0.000 1.310 119 L HN 0.414 nan 8.230 nan 0.000 0.409 120 R N 5.797 126.159 120.500 -0.229 0.000 2.538 120 R HA 0.531 4.872 4.340 0.000 0.000 0.292 120 R C -1.417 174.821 176.300 -0.103 0.000 1.008 120 R CA -0.508 55.484 56.100 -0.179 0.000 0.896 120 R CB 2.141 32.425 30.300 -0.028 0.000 1.187 120 R HN 0.786 nan 8.270 nan 0.000 0.440 121 M N 3.002 122.478 119.600 -0.206 0.000 2.259 121 M HA 0.442 4.923 4.480 0.000 0.000 0.304 121 M C -1.398 174.883 176.300 -0.032 0.000 1.019 121 M CA -0.846 54.374 55.300 -0.134 0.000 0.922 121 M CB 1.965 34.400 32.600 -0.274 0.000 1.600 121 M HN 0.242 nan 8.290 nan 0.000 0.433 122 V N 6.361 126.299 119.914 0.040 0.000 2.459 122 V HA 0.636 4.756 4.120 0.000 0.000 0.295 122 V C -0.407 175.665 176.094 -0.036 0.000 1.029 122 V CA -0.680 61.642 62.300 0.037 0.000 0.874 122 V CB 1.438 33.295 31.823 0.058 0.000 0.985 122 V HN 0.913 nan 8.190 nan 0.000 0.438 123 L N 0.568 121.747 121.223 -0.073 0.000 2.341 123 L HA 0.793 5.133 4.340 0.000 0.000 0.254 123 L C -0.446 176.411 176.870 -0.022 0.000 1.040 123 L CA -0.812 53.988 54.840 -0.067 0.000 0.837 123 L CB 1.897 43.883 42.059 -0.121 0.000 1.425 123 L HN 0.384 nan 8.230 nan 0.000 0.414 124 D N 0.906 121.308 120.400 0.003 0.000 2.498 124 D HA 0.095 4.735 4.640 0.000 0.000 0.229 124 D C 1.148 177.497 176.300 0.081 0.000 1.188 124 D CA 0.460 54.492 54.000 0.052 0.000 1.028 124 D CB 0.814 41.649 40.800 0.058 0.000 1.087 124 D HN 0.784 nan 8.370 nan 0.000 0.510 125 T N 0.365 114.978 114.554 0.098 0.000 2.904 125 T HA -0.136 4.214 4.350 0.000 0.000 0.267 125 T C 1.862 176.677 174.700 0.192 0.000 1.059 125 T CA 0.248 62.429 62.100 0.136 0.000 1.137 125 T CB -0.436 68.512 68.868 0.133 0.000 0.879 125 T HN 0.328 nan 8.240 nan 0.000 0.467 126 F N 2.683 122.677 119.950 0.074 0.000 2.113 126 F HA 0.016 4.544 4.527 0.001 0.000 0.297 126 F C 2.022 177.868 175.800 0.078 0.000 1.103 126 F CA 1.535 59.579 58.000 0.074 0.000 1.248 126 F CB -0.441 38.588 39.000 0.048 0.000 0.999 126 F HN 0.116 nan 8.300 nan 0.000 0.475 127 D N 0.060 120.570 120.400 0.184 0.000 2.144 127 D HA -0.198 4.442 4.640 0.000 0.000 0.199 127 D C 2.130 178.446 176.300 0.026 0.000 0.984 127 D CA 1.234 55.288 54.000 0.091 0.000 0.834 127 D CB -0.261 40.611 40.800 0.120 0.000 0.955 127 D HN 0.296 nan 8.370 nan 0.000 0.465 128 L N -0.117 121.143 121.223 0.062 0.000 2.017 128 L HA -0.085 4.255 4.340 0.000 0.000 0.208 128 L C 2.218 179.162 176.870 0.124 0.000 1.073 128 L CA 1.466 56.359 54.840 0.089 0.000 0.745 128 L CB -0.766 41.345 42.059 0.088 0.000 0.894 128 L HN 0.005 nan 8.230 nan 0.000 0.432 129 V N 0.016 119.987 119.914 0.095 0.000 2.343 129 V HA -0.241 3.879 4.120 0.000 0.000 0.247 129 V C 2.618 178.662 176.094 -0.085 0.000 1.051 129 V CA 1.911 64.245 62.300 0.056 0.000 1.036 129 V CB -0.625 31.189 31.823 -0.016 0.000 0.654 129 V HN 0.498 nan 8.190 nan 0.000 0.451 130 E N -0.272 119.791 120.200 -0.228 0.000 2.077 130 E HA -0.281 4.069 4.350 0.000 0.000 0.193 130 E C 2.307 178.863 176.600 -0.073 0.000 0.989 130 E CA 1.483 57.753 56.400 -0.218 0.000 0.800 130 E CB -0.153 29.375 29.700 -0.286 0.000 0.746 130 E HN 0.680 nan 8.360 nan 0.000 0.452 131 Q N 0.005 119.791 119.800 -0.023 0.000 2.119 131 Q HA -0.101 4.240 4.340 0.000 0.000 0.201 131 Q C 2.148 178.173 176.000 0.041 0.000 0.972 131 Q CA 1.212 57.028 55.803 0.022 0.000 0.847 131 Q CB -0.096 28.669 28.738 0.045 0.000 0.903 131 Q HN 0.198 nan 8.270 nan 0.000 0.433 132 A N 0.497 123.357 122.820 0.068 0.000 1.930 132 A HA -0.098 4.222 4.320 0.000 0.000 0.217 132 A C 1.943 179.544 177.584 0.028 0.000 1.175 132 A CA 0.962 53.051 52.037 0.087 0.000 0.627 132 A CB -0.335 18.774 19.000 0.181 0.000 0.815 132 A HN 0.267 nan 8.150 nan 0.000 0.443 133 L N -1.931 119.289 121.223 -0.006 0.000 2.249 133 L HA 0.184 4.524 4.340 0.000 0.000 0.207 133 L C 1.857 178.717 176.870 -0.017 0.000 1.090 133 L CA 0.704 55.527 54.840 -0.027 0.000 0.802 133 L CB -0.227 41.801 42.059 -0.052 0.000 0.947 133 L HN 0.566 nan 8.230 nan 0.000 0.453 134 G N 0.592 109.385 108.800 -0.013 0.000 2.143 134 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 134 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 134 G C 0.295 175.191 174.900 -0.007 0.000 0.981 134 G CA 0.158 45.257 45.100 -0.002 0.000 0.665 134 G HN 0.343 nan 8.290 nan 0.000 0.528 135 R N 0.000 120.489 120.500 -0.019 0.000 2.786 135 R HA 0.000 4.340 4.340 0.000 0.000 0.208 135 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 135 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 135 R HN 0.000 nan 8.270 nan 0.000 0.535