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 3e0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.649 177.584 0.109 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.108 19.000 0.179 0.000 0.831 2 T N -0.733 113.812 114.554 -0.014 0.000 2.829 2 T HA 0.771 5.118 4.350 -0.004 0.000 0.282 2 T C -0.822 173.838 174.700 -0.066 0.000 0.990 2 T CA -0.329 61.773 62.100 0.003 0.000 1.028 2 T CB 0.466 69.298 68.868 -0.059 0.000 0.951 2 T HN 0.550 nan 8.240 nan 0.000 0.460 3 F N 1.232 121.107 119.950 -0.126 0.000 2.460 3 F HA 0.409 4.934 4.527 -0.003 0.000 0.341 3 F C 0.466 176.162 175.800 -0.172 0.000 1.130 3 F CA -1.110 56.816 58.000 -0.123 0.000 0.962 3 F CB 1.886 40.756 39.000 -0.218 0.000 1.171 3 F HN 0.724 nan 8.300 nan 0.000 0.436 4 E N 4.722 124.923 120.200 0.002 0.000 2.194 4 E HA 0.428 4.776 4.350 -0.004 0.000 0.284 4 E C -0.897 175.689 176.600 -0.024 0.000 1.035 4 E CA -0.278 56.105 56.400 -0.029 0.000 0.836 4 E CB 0.736 30.417 29.700 -0.031 0.000 1.070 4 E HN 0.551 nan 8.360 nan 0.000 0.401 5 I N 5.107 125.661 120.570 -0.027 0.000 2.330 5 I HA 0.243 4.411 4.170 -0.004 0.000 0.289 5 I C -0.730 175.405 176.117 0.029 0.000 1.001 5 I CA -0.876 60.404 61.300 -0.033 0.000 1.193 5 I CB 1.563 39.591 38.000 0.048 0.000 1.345 5 I HN 0.249 nan 8.210 nan 0.000 0.461 6 V N 5.318 125.196 119.914 -0.060 0.000 2.487 6 V HA 0.316 4.434 4.120 -0.004 0.000 0.298 6 V C -0.198 175.927 176.094 0.051 0.000 1.028 6 V CA -0.754 61.550 62.300 0.005 0.000 0.860 6 V CB 1.938 33.750 31.823 -0.019 0.000 0.991 6 V HN 0.660 nan 8.190 nan 0.000 0.427 7 N N 3.596 122.369 118.700 0.123 0.000 2.527 7 N HA 0.258 4.996 4.740 -0.004 0.000 0.236 7 N C 0.571 176.105 175.510 0.040 0.000 0.999 7 N CA -0.233 52.915 53.050 0.163 0.000 0.935 7 N CB 0.713 39.261 38.487 0.101 0.000 1.132 7 N HN 0.617 nan 8.380 nan 0.000 0.511 8 R N 2.322 122.843 120.500 0.036 0.000 2.334 8 R HA 0.256 4.593 4.340 -0.004 0.000 0.216 8 R C -0.158 176.102 176.300 -0.068 0.000 0.905 8 R CA -0.229 55.866 56.100 -0.008 0.000 1.064 8 R CB -0.153 30.154 30.300 0.012 0.000 1.046 8 R HN 0.520 nan 8.270 nan 0.000 0.508 9 c N 0.657 119.162 118.600 -0.159 0.000 2.700 9 c HA 0.024 4.592 4.570 -0.004 0.000 0.397 9 c C 2.135 176.015 174.090 -0.349 0.000 1.301 9 c CA -0.193 55.888 56.329 -0.413 0.000 2.219 9 c CB 1.367 43.263 42.510 -1.023 0.000 2.699 9 c HN 0.560 nan 8.230 nan 0.000 0.669 10 S N -0.024 115.506 115.700 -0.285 0.000 2.561 10 S HA -0.002 4.466 4.470 -0.004 0.000 0.225 10 S C 0.011 174.606 174.600 -0.010 0.000 0.977 10 S CA 0.327 58.482 58.200 -0.076 0.000 0.926 10 S CB -0.462 62.767 63.200 0.048 0.000 0.769 10 S HN 0.817 nan 8.310 nan 0.000 0.533 11 Y N -0.350 119.962 120.300 0.021 0.000 2.549 11 Y HA 0.752 5.300 4.550 -0.003 0.000 0.339 11 Y C 0.059 175.938 175.900 -0.035 0.000 1.053 11 Y CA -1.546 56.561 58.100 0.011 0.000 1.105 11 Y CB 0.021 38.504 38.460 0.038 0.000 1.258 11 Y HN -0.230 nan 8.280 nan 0.000 0.478 12 T N 2.976 117.589 114.554 0.098 0.000 2.930 12 T HA 0.423 4.771 4.350 -0.004 0.000 0.306 12 T C -0.021 174.631 174.700 -0.080 0.000 1.045 12 T CA -0.257 61.753 62.100 -0.149 0.000 1.134 12 T CB 0.364 69.025 68.868 -0.344 0.000 0.961 12 T HN 0.788 nan 8.240 nan 0.000 0.545 13 V N 0.166 119.923 119.914 -0.263 0.000 3.001 13 V HA 0.683 4.801 4.120 -0.004 0.000 0.314 13 V C -1.250 174.668 176.094 -0.294 0.000 1.099 13 V CA -1.354 60.884 62.300 -0.104 0.000 0.989 13 V CB 2.216 33.931 31.823 -0.181 0.000 1.040 13 V HN 0.906 nan 8.190 nan 0.000 0.434 14 W N 1.994 123.261 121.300 -0.054 0.000 2.299 14 W HA 0.733 5.392 4.660 -0.002 0.000 0.319 14 W C 0.332 176.775 176.519 -0.127 0.000 1.008 14 W CA -0.376 56.935 57.345 -0.057 0.000 1.384 14 W CB 1.829 31.322 29.460 0.056 0.000 1.220 14 W HN 1.028 nan 8.180 nan 0.000 0.402 15 A N 2.873 125.715 122.820 0.036 0.000 2.425 15 A HA 0.702 5.020 4.320 -0.004 0.000 0.242 15 A C -0.157 177.401 177.584 -0.042 0.000 1.077 15 A CA 0.031 52.119 52.037 0.085 0.000 0.781 15 A CB 0.569 19.813 19.000 0.406 0.000 1.020 15 A HN 0.668 nan 8.150 nan 0.000 0.494 16 A N 0.115 122.736 122.820 -0.332 0.000 2.515 16 A HA 0.843 5.161 4.320 -0.004 0.000 0.298 16 A C -0.440 176.763 177.584 -0.635 0.000 1.059 16 A CA 0.051 51.675 52.037 -0.689 0.000 0.698 16 A CB 1.519 19.554 19.000 -1.610 0.000 1.289 16 A HN 2.495 nan 8.150 nan 0.000 0.404 17 A N 0.693 123.305 122.820 -0.347 0.000 2.429 17 A HA 0.835 5.152 4.320 -0.004 0.000 0.289 17 A C -0.558 177.063 177.584 0.062 0.000 1.043 17 A CA 0.213 52.198 52.037 -0.086 0.000 0.722 17 A CB 1.164 20.107 19.000 -0.095 0.000 1.243 17 A HN 2.093 nan 8.150 nan 0.000 0.415 18 S N 1.129 116.991 115.700 0.269 0.000 2.570 18 S HA 0.597 5.065 4.470 -0.004 0.000 0.270 18 S C -0.208 174.513 174.600 0.201 0.000 1.149 18 S CA -0.060 58.274 58.200 0.223 0.000 0.837 18 S CB 1.326 64.713 63.200 0.311 0.000 1.124 18 S HN 0.995 nan 8.310 nan 0.000 0.465 19 K N 1.300 121.691 120.400 -0.014 0.000 2.455 19 K HA 0.531 4.849 4.320 -0.004 0.000 0.206 19 K C 1.097 177.481 176.600 -0.360 0.000 1.027 19 K CA 0.223 56.488 56.287 -0.036 0.000 1.113 19 K CB 0.343 32.832 32.500 -0.018 0.000 0.850 19 K HN 1.176 nan 8.250 nan 0.000 0.503 20 G N 2.513 110.736 108.800 -0.963 0.000 2.345 20 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.218 20 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.218 20 G C 0.490 175.047 174.900 -0.572 0.000 1.058 20 G CA 0.389 44.648 45.100 -1.402 0.000 0.632 20 G HN 0.570 nan 8.290 nan 0.000 0.508 21 D N 0.624 120.831 120.400 -0.321 0.000 2.469 21 D HA 0.667 5.304 4.640 -0.004 0.000 0.215 21 D C 0.635 176.862 176.300 -0.122 0.000 1.154 21 D CA 1.087 54.980 54.000 -0.178 0.000 0.832 21 D CB 0.314 41.043 40.800 -0.118 0.000 1.008 21 D HN 1.574 nan 8.370 nan 0.000 0.506 22 A N -0.200 122.543 122.820 -0.128 0.000 2.597 22 A HA 0.692 5.010 4.320 -0.004 0.000 0.292 22 A C -1.010 176.546 177.584 -0.047 0.000 1.057 22 A CA -0.510 51.487 52.037 -0.068 0.000 0.674 22 A CB 0.805 19.778 19.000 -0.044 0.000 1.278 22 A HN 0.358 nan 8.150 nan 0.000 0.416 23 A N 0.593 123.404 122.820 -0.015 0.000 2.425 23 A HA 0.612 4.929 4.320 -0.004 0.000 0.242 23 A C -0.174 177.417 177.584 0.012 0.000 1.077 23 A CA 0.008 52.051 52.037 0.010 0.000 0.781 23 A CB -0.147 18.863 19.000 0.017 0.000 1.020 23 A HN 0.946 nan 8.150 nan 0.000 0.494 24 L N 2.265 123.499 121.223 0.019 0.000 2.295 24 L HA 0.290 4.628 4.340 -0.004 0.000 0.285 24 L C 0.872 177.733 176.870 -0.015 0.000 1.035 24 L CA -0.347 54.494 54.840 0.001 0.000 0.806 24 L CB 0.812 42.867 42.059 -0.006 0.000 1.214 24 L HN 1.084 nan 8.230 nan 0.000 0.426 25 D N 2.384 122.776 120.400 -0.013 0.000 3.321 25 D HA -0.334 4.304 4.640 -0.004 0.000 0.178 25 D C 1.046 177.386 176.300 0.067 0.000 1.208 25 D CA 1.668 55.669 54.000 0.002 0.000 1.074 25 D CB 0.026 40.776 40.800 -0.083 0.000 0.560 25 D HN 0.691 nan 8.370 nan 0.000 0.618 26 A N 0.088 123.007 122.820 0.166 0.000 2.168 26 A HA 0.359 4.677 4.320 -0.004 0.000 0.215 26 A C 1.952 179.626 177.584 0.150 0.000 1.152 26 A CA 2.473 54.620 52.037 0.183 0.000 0.716 26 A CB -0.451 18.709 19.000 0.266 0.000 0.794 26 A HN 1.643 nan 8.150 nan 0.000 0.465 27 G N -2.529 106.378 108.800 0.178 0.000 2.320 27 G HA2 0.150 4.108 3.960 -0.004 0.000 0.242 27 G HA3 0.150 4.108 3.960 -0.004 0.000 0.242 27 G C 0.860 175.825 174.900 0.109 0.000 1.033 27 G CA 0.364 45.523 45.100 0.099 0.000 0.620 27 G HN 2.092 nan 8.290 nan 0.000 0.517 28 G N -1.318 107.581 108.800 0.165 0.000 2.519 28 G HA2 0.731 4.688 3.960 -0.004 0.000 0.292 28 G HA3 0.731 4.688 3.960 -0.004 0.000 0.292 28 G C -1.352 173.315 174.900 -0.389 0.000 1.507 28 G CA 0.317 45.405 45.100 -0.020 0.000 0.806 28 G HN 0.739 nan 8.290 nan 0.000 0.523 29 R N -0.189 119.964 120.500 -0.577 0.000 2.664 29 R HA 0.291 4.629 4.340 -0.004 0.000 0.260 29 R C -1.126 174.886 176.300 -0.479 0.000 1.062 29 R CA -0.742 54.897 56.100 -0.768 0.000 0.902 29 R CB 1.927 31.192 30.300 -1.724 0.000 1.258 29 R HN 0.716 nan 8.270 nan 0.000 0.465 30 Q N 3.203 122.750 119.800 -0.421 0.000 2.332 30 Q HA 0.285 4.622 4.340 -0.004 0.000 0.263 30 Q C -1.149 174.541 176.000 -0.516 0.000 0.979 30 Q CA 0.147 55.558 55.803 -0.653 0.000 0.885 30 Q CB 0.710 29.121 28.738 -0.545 0.000 1.218 30 Q HN 0.431 nan 8.270 nan 0.000 0.405 31 L N 4.892 125.812 121.223 -0.505 0.000 2.377 31 L HA 0.401 4.739 4.340 -0.004 0.000 0.270 31 L C -0.388 176.301 176.870 -0.301 0.000 0.991 31 L CA -0.549 54.124 54.840 -0.279 0.000 0.851 31 L CB 1.490 43.497 42.059 -0.087 0.000 1.218 31 L HN 0.759 nan 8.230 nan 0.000 0.420 32 N N 0.703 119.257 118.700 -0.244 0.000 2.326 32 N HA 0.022 4.760 4.740 -0.004 0.000 0.239 32 N C 0.230 175.666 175.510 -0.123 0.000 1.301 32 N CA -0.183 52.755 53.050 -0.187 0.000 0.909 32 N CB 0.527 38.935 38.487 -0.132 0.000 1.156 32 N HN 0.458 nan 8.380 nan 0.000 0.462 33 S N -0.054 115.587 115.700 -0.099 0.000 2.555 33 S HA 0.206 4.674 4.470 -0.004 0.000 0.293 33 S C 1.203 175.772 174.600 -0.052 0.000 1.248 33 S CA 0.711 58.862 58.200 -0.082 0.000 1.096 33 S CB -0.966 62.194 63.200 -0.065 0.000 0.881 33 S HN 0.796 nan 8.310 nan 0.000 0.498 34 G N 3.741 112.518 108.800 -0.039 0.000 2.213 34 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.236 34 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.236 34 G C -0.106 174.788 174.900 -0.009 0.000 0.991 34 G CA 0.122 45.211 45.100 -0.019 0.000 0.629 34 G HN 0.692 nan 8.290 nan 0.000 0.517 35 E N 0.808 120.999 120.200 -0.015 0.000 2.383 35 E HA 0.524 4.872 4.350 -0.004 0.000 0.264 35 E C -0.280 176.344 176.600 0.040 0.000 1.050 35 E CA 0.326 56.724 56.400 -0.002 0.000 0.896 35 E CB 0.949 30.627 29.700 -0.036 0.000 0.982 35 E HN 0.217 nan 8.360 nan 0.000 0.424 36 S N 1.591 117.328 115.700 0.062 0.000 2.500 36 S HA 0.406 4.874 4.470 -0.004 0.000 0.301 36 S C -1.559 173.158 174.600 0.195 0.000 1.092 36 S CA -0.781 57.481 58.200 0.102 0.000 1.030 36 S CB 0.966 64.202 63.200 0.060 0.000 1.031 36 S HN 0.476 nan 8.310 nan 0.000 0.483 37 W N 2.950 124.244 121.300 -0.011 0.000 2.715 37 W HA 0.526 5.183 4.660 -0.005 0.000 0.331 37 W C -1.185 175.337 176.519 0.005 0.000 1.031 37 W CA -0.594 56.745 57.345 -0.009 0.000 1.237 37 W CB 0.937 30.390 29.460 -0.013 0.000 1.378 37 W HN 0.468 nan 8.180 nan 0.000 0.454 38 T N 7.729 122.227 114.554 -0.093 0.000 2.749 38 T HA 0.542 4.889 4.350 -0.004 0.000 0.287 38 T C 0.087 174.523 174.700 -0.441 0.000 0.970 38 T CA -0.360 61.605 62.100 -0.225 0.000 0.980 38 T CB 0.339 69.162 68.868 -0.075 0.000 0.924 38 T HN 0.409 nan 8.240 nan 0.000 0.456 39 I N 0.783 121.056 120.570 -0.496 0.000 2.750 39 I HA 0.660 4.827 4.170 -0.004 0.000 0.308 39 I C -0.563 175.458 176.117 -0.160 0.000 1.016 39 I CA -1.096 59.932 61.300 -0.452 0.000 1.098 39 I CB 1.835 39.415 38.000 -0.699 0.000 1.279 39 I HN 0.291 nan 8.210 nan 0.000 0.454 40 N N 3.302 121.940 118.700 -0.104 0.000 2.392 40 N HA 0.468 5.205 4.740 -0.004 0.000 0.283 40 N C -1.176 174.334 175.510 0.001 0.000 1.003 40 N CA -0.382 52.661 53.050 -0.011 0.000 0.892 40 N CB 2.717 41.200 38.487 -0.006 0.000 1.193 40 N HN 0.391 nan 8.380 nan 0.000 0.487 41 V N 1.470 121.428 119.914 0.074 0.000 2.459 41 V HA 0.190 4.308 4.120 -0.004 0.000 0.295 41 V C 0.514 176.674 176.094 0.110 0.000 1.029 41 V CA -0.879 61.464 62.300 0.071 0.000 0.874 41 V CB 1.931 33.788 31.823 0.056 0.000 0.985 41 V HN 0.608 nan 8.190 nan 0.000 0.438 42 E N 6.024 126.275 120.200 0.085 0.000 2.414 42 E HA 0.138 4.485 4.350 -0.004 0.000 0.263 42 E C -2.322 174.340 176.600 0.103 0.000 1.000 42 E CA -1.357 55.089 56.400 0.076 0.000 0.914 42 E CB 0.885 30.618 29.700 0.054 0.000 0.948 42 E HN 0.411 nan 8.360 nan 0.000 0.444 43 P HA 0.009 nan 4.420 nan 0.000 0.266 43 P C 0.288 177.637 177.300 0.082 0.000 1.193 43 P CA 1.094 64.248 63.100 0.090 0.000 0.770 43 P CB 0.526 32.260 31.700 0.057 0.000 0.836 44 G N 0.896 109.752 108.800 0.092 0.000 2.179 44 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.260 44 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.260 44 G C 0.332 175.285 174.900 0.088 0.000 0.977 44 G CA 0.174 45.315 45.100 0.068 0.000 0.641 44 G HN 0.625 nan 8.290 nan 0.000 0.533 45 T N 1.059 115.693 114.554 0.132 0.000 2.831 45 T HA 0.382 4.730 4.350 -0.004 0.000 0.291 45 T C 0.375 175.157 174.700 0.137 0.000 0.981 45 T CA 1.026 63.209 62.100 0.138 0.000 1.174 45 T CB 1.048 70.039 68.868 0.205 0.000 0.929 45 T HN 0.511 nan 8.240 nan 0.000 0.532 46 K N 2.222 122.665 120.400 0.072 0.000 2.244 46 K HA 0.539 4.857 4.320 -0.004 0.000 0.260 46 K C 0.779 177.382 176.600 0.005 0.000 0.951 46 K CA 0.048 56.364 56.287 0.049 0.000 0.826 46 K CB 0.870 33.390 32.500 0.033 0.000 1.108 46 K HN 0.650 nan 8.250 nan 0.000 0.433 47 G N 2.439 111.217 108.800 -0.037 0.000 2.225 47 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.264 47 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.264 47 G C 0.352 175.172 174.900 -0.132 0.000 1.060 47 G CA -0.003 45.052 45.100 -0.075 0.000 0.833 47 G HN 0.894 nan 8.290 nan 0.000 0.498 48 G N -0.694 107.847 108.800 -0.432 0.000 2.476 48 G HA2 0.610 4.568 3.960 -0.004 0.000 0.269 48 G HA3 0.610 4.568 3.960 -0.004 0.000 0.269 48 G C -0.092 174.185 174.900 -1.039 0.000 1.195 48 G CA -0.363 44.290 45.100 -0.744 0.000 0.843 48 G HN 0.494 nan 8.290 nan 0.000 0.545 49 K N 0.357 120.506 120.400 -0.418 0.000 2.502 49 K HA 0.495 4.812 4.320 -0.004 0.000 0.257 49 K C -1.253 175.519 176.600 0.287 0.000 0.938 49 K CA -0.653 55.553 56.287 -0.134 0.000 0.819 49 K CB 2.839 35.266 32.500 -0.122 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 2.036 122.797 120.570 0.319 0.000 2.509 50 I HA 0.559 4.727 4.170 -0.004 0.000 0.293 50 I C -1.175 175.217 176.117 0.458 0.000 1.020 50 I CA -0.619 60.855 61.300 0.289 0.000 1.088 50 I CB 1.247 39.287 38.000 0.066 0.000 1.267 50 I HN 0.732 nan 8.210 nan 0.000 0.430 51 W N 4.884 126.293 121.300 0.182 0.000 3.042 51 W HA 0.883 5.541 4.660 -0.003 0.000 0.342 51 W C -1.623 174.994 176.519 0.163 0.000 1.240 51 W CA -1.113 56.344 57.345 0.186 0.000 1.166 51 W CB 0.873 30.374 29.460 0.069 0.000 1.469 51 W HN 0.522 nan 8.180 nan 0.000 0.579 52 A N 1.930 124.779 122.820 0.049 0.000 2.312 52 A HA 0.891 5.208 4.320 -0.004 0.000 0.328 52 A C -0.644 176.950 177.584 0.016 0.000 1.158 52 A CA -1.071 50.747 52.037 -0.366 0.000 0.821 52 A CB 0.822 19.241 19.000 -0.968 0.000 1.170 52 A HN 0.693 nan 8.150 nan 0.000 0.490 53 R N 0.420 120.951 120.500 0.052 0.000 2.637 53 R HA 0.641 4.979 4.340 -0.004 0.000 0.291 53 R C -0.541 175.905 176.300 0.244 0.000 0.963 53 R CA -0.423 55.791 56.100 0.189 0.000 0.901 53 R CB 2.064 32.496 30.300 0.221 0.000 1.160 53 R HN 0.832 nan 8.270 nan 0.000 0.457 54 T N -1.684 112.970 114.554 0.166 0.000 2.912 54 T HA 0.277 4.625 4.350 -0.004 0.000 0.288 54 T C -0.507 174.230 174.700 0.062 0.000 1.030 54 T CA -0.915 61.294 62.100 0.183 0.000 1.020 54 T CB 1.317 70.222 68.868 0.061 0.000 1.056 54 T HN 0.620 nan 8.240 nan 0.000 0.480 55 D N -0.029 120.436 120.400 0.108 0.000 2.746 55 D HA -0.130 4.508 4.640 -0.004 0.000 0.241 55 D C -0.334 175.785 176.300 -0.303 0.000 1.140 55 D CA 0.263 54.236 54.000 -0.046 0.000 0.707 55 D CB -1.880 38.889 40.800 -0.051 0.000 1.034 55 D HN 0.742 nan 8.370 nan 0.000 0.423 56 c N 0.984 119.122 118.600 -0.770 0.000 2.365 56 c HA 0.648 5.216 4.570 -0.004 0.000 0.349 56 c C 0.310 173.836 174.090 -0.941 0.000 1.191 56 c CA -0.803 54.843 56.329 -1.139 0.000 2.114 56 c CB 0.898 42.273 42.510 -1.891 0.000 2.367 56 c HN 0.439 nan 8.230 nan 0.000 0.530 57 Y N 1.538 121.223 120.300 -1.025 0.000 2.373 57 Y HA 0.731 5.279 4.550 -0.004 0.000 0.336 57 Y C -1.548 173.805 175.900 -0.911 0.000 0.979 57 Y CA -1.121 56.558 58.100 -0.701 0.000 1.080 57 Y CB 0.625 38.855 38.460 -0.382 0.000 1.190 57 Y HN 0.622 nan 8.280 nan 0.000 0.446 58 F N 4.564 123.919 119.950 -0.993 0.000 2.551 58 F HA 0.348 4.873 4.527 -0.004 0.000 0.316 58 F C -0.127 175.134 175.800 -0.898 0.000 1.089 58 F CA -1.060 56.465 58.000 -0.790 0.000 0.915 58 F CB 1.418 40.182 39.000 -0.392 0.000 1.186 58 F HN 0.604 nan 8.300 nan 0.000 0.456 59 D N -0.062 120.099 120.400 -0.398 0.000 2.447 59 D HA 0.063 4.701 4.640 -0.004 0.000 0.265 59 D C 0.842 177.099 176.300 -0.073 0.000 1.250 59 D CA -0.303 53.583 54.000 -0.190 0.000 1.046 59 D CB 0.319 41.095 40.800 -0.039 0.000 1.095 59 D HN 0.544 nan 8.370 nan 0.000 0.555 60 D N -1.361 119.023 120.400 -0.026 0.000 2.310 60 D HA -0.169 4.469 4.640 -0.004 0.000 0.212 60 D C 1.381 177.666 176.300 -0.025 0.000 0.965 60 D CA 1.252 55.241 54.000 -0.017 0.000 0.879 60 D CB -0.614 40.185 40.800 -0.001 0.000 0.921 60 D HN 0.314 nan 8.370 nan 0.000 0.510 61 S N -1.327 114.360 115.700 -0.023 0.000 2.575 61 S HA 0.359 4.826 4.470 -0.004 0.000 0.215 61 S C 1.719 176.291 174.600 -0.047 0.000 0.966 61 S CA 0.236 58.420 58.200 -0.027 0.000 0.911 61 S CB -0.217 62.976 63.200 -0.012 0.000 0.780 61 S HN 0.551 nan 8.310 nan 0.000 0.514 62 G N 0.424 109.188 108.800 -0.060 0.000 2.149 62 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.235 62 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.235 62 G C -0.065 174.804 174.900 -0.051 0.000 1.018 62 G CA 0.088 45.108 45.100 -0.133 0.000 0.728 62 G HN 0.645 nan 8.290 nan 0.000 0.508 63 S N -0.669 115.070 115.700 0.064 0.000 2.501 63 S HA 0.935 5.403 4.470 -0.004 0.000 0.301 63 S C 0.727 175.431 174.600 0.173 0.000 1.096 63 S CA 0.351 58.632 58.200 0.134 0.000 1.063 63 S CB 2.214 65.448 63.200 0.057 0.000 1.042 63 S HN 1.735 nan 8.310 nan 0.000 0.494 64 G N 1.168 110.064 108.800 0.160 0.000 2.539 64 G HA2 0.513 4.471 3.960 -0.004 0.000 0.138 64 G HA3 0.513 4.471 3.960 -0.004 0.000 0.138 64 G C -1.867 172.936 174.900 -0.161 0.000 1.148 64 G CA -0.371 44.663 45.100 -0.109 0.000 1.057 64 G HN 0.737 nan 8.290 nan 0.000 0.511 65 I N -0.673 119.650 120.570 -0.413 0.000 2.842 65 I HA 0.602 4.770 4.170 -0.004 0.000 0.297 65 I C -1.332 174.525 176.117 -0.434 0.000 1.380 65 I CA -0.697 60.435 61.300 -0.280 0.000 1.018 65 I CB 1.909 39.822 38.000 -0.145 0.000 1.311 65 I HN 0.716 nan 8.210 nan 0.000 0.439 66 c N 5.172 123.618 118.600 -0.256 0.000 2.614 66 c HA 0.444 5.012 4.570 -0.004 0.000 0.320 66 c C 1.266 175.287 174.090 -0.114 0.000 1.200 66 c CA -0.724 55.467 56.329 -0.231 0.000 1.700 66 c CB 2.063 44.499 42.510 -0.123 0.000 2.275 66 c HN 0.819 nan 8.230 nan 0.000 0.492 67 K N 0.341 120.681 120.400 -0.099 0.000 2.228 67 K HA 0.007 4.325 4.320 -0.004 0.000 0.202 67 K C 0.723 177.313 176.600 -0.018 0.000 1.051 67 K CA 1.079 57.332 56.287 -0.057 0.000 0.960 67 K CB 0.042 32.507 32.500 -0.058 0.000 0.743 67 K HN 0.898 nan 8.250 nan 0.000 0.458 68 T N -3.574 110.986 114.554 0.011 0.000 2.893 68 T HA 0.504 4.852 4.350 -0.004 0.000 0.293 68 T C 0.644 175.414 174.700 0.116 0.000 1.027 68 T CA -0.195 61.934 62.100 0.048 0.000 0.988 68 T CB 1.997 70.895 68.868 0.050 0.000 1.043 68 T HN 0.277 nan 8.240 nan 0.000 0.461 69 G N 1.916 110.795 108.800 0.131 0.000 2.148 69 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.254 69 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.254 69 G C -0.159 174.966 174.900 0.375 0.000 0.981 69 G CA 0.169 45.438 45.100 0.282 0.000 0.670 69 G HN 1.185 nan 8.290 nan 0.000 0.528 70 D N 0.246 120.763 120.400 0.195 0.000 2.533 70 D HA 0.320 4.958 4.640 -0.004 0.000 0.236 70 D C 1.312 177.740 176.300 0.213 0.000 1.137 70 D CA 0.858 54.964 54.000 0.176 0.000 0.867 70 D CB 0.131 40.974 40.800 0.072 0.000 1.170 70 D HN 0.758 nan 8.370 nan 0.000 0.474 71 c N 3.084 121.837 118.600 0.254 0.000 2.376 71 c HA 0.794 5.361 4.570 -0.004 0.000 0.341 71 c C 1.244 175.421 174.090 0.146 0.000 1.106 71 c CA -0.303 56.169 56.329 0.239 0.000 1.631 71 c CB -0.536 42.188 42.510 0.357 0.000 1.649 71 c HN 0.812 nan 8.230 nan 0.000 0.456 72 G N 1.337 110.197 108.800 0.100 0.000 2.258 72 G HA2 0.209 4.167 3.960 -0.004 0.000 0.274 72 G HA3 0.209 4.167 3.960 -0.004 0.000 0.274 72 G C 1.187 176.132 174.900 0.075 0.000 1.021 72 G CA 0.740 45.881 45.100 0.067 0.000 0.798 72 G HN 2.686 nan 8.290 nan 0.000 0.507 73 G N -1.949 106.912 108.800 0.103 0.000 2.153 73 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.252 73 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.252 73 G C 0.328 175.353 174.900 0.208 0.000 0.994 73 G CA 0.634 45.810 45.100 0.128 0.000 0.698 73 G HN 1.365 nan 8.290 nan 0.000 0.521 74 L N -0.306 121.015 121.223 0.164 0.000 2.322 74 L HA 0.518 4.856 4.340 -0.004 0.000 0.279 74 L C 1.720 178.510 176.870 -0.133 0.000 1.036 74 L CA -1.109 53.757 54.840 0.044 0.000 0.807 74 L CB 1.315 43.374 42.059 -0.000 0.000 1.226 74 L HN 0.097 nan 8.230 nan 0.000 0.433 75 L N 2.794 123.647 121.223 -0.617 0.000 2.027 75 L HA -0.029 4.309 4.340 -0.004 0.000 0.206 75 L C 1.144 177.762 176.870 -0.419 0.000 1.074 75 L CA 1.685 55.886 54.840 -1.065 0.000 0.745 75 L CB -0.228 41.146 42.059 -1.142 0.000 0.898 75 L HN 0.487 nan 8.230 nan 0.000 0.433 76 R N 0.052 120.396 120.500 -0.259 0.000 2.408 76 R HA 0.249 4.587 4.340 -0.004 0.000 0.308 76 R C -0.458 175.808 176.300 -0.056 0.000 1.210 76 R CA -0.576 55.449 56.100 -0.125 0.000 1.115 76 R CB -0.109 30.135 30.300 -0.093 0.000 1.127 76 R HN 0.244 nan 8.270 nan 0.000 0.523 77 c N 2.660 121.244 118.600 -0.027 0.000 2.642 77 c HA 0.042 4.610 4.570 -0.004 0.000 0.420 77 c C 1.406 175.525 174.090 0.048 0.000 1.349 77 c CA -0.023 56.334 56.329 0.046 0.000 1.821 77 c CB 0.122 42.685 42.510 0.088 0.000 2.637 77 c HN 0.753 nan 8.230 nan 0.000 0.605 78 K N 0.968 121.397 120.400 0.048 0.000 2.412 78 K HA 0.211 4.529 4.320 -0.004 0.000 0.202 78 K C 0.768 177.348 176.600 -0.033 0.000 1.102 78 K CA 0.359 56.650 56.287 0.006 0.000 1.027 78 K CB 0.250 32.742 32.500 -0.012 0.000 0.931 78 K HN 0.502 nan 8.250 nan 0.000 0.557 79 R N -0.491 120.019 120.500 0.016 0.000 2.930 79 R HA 0.390 4.728 4.340 -0.004 0.000 0.257 79 R C -0.579 175.766 176.300 0.074 0.000 1.107 79 R CA -0.878 55.173 56.100 -0.082 0.000 0.999 79 R CB 0.402 30.677 30.300 -0.041 0.000 1.209 79 R HN -0.135 nan 8.270 nan 0.000 0.486 80 F N -0.087 119.871 119.950 0.013 0.000 2.444 80 F HA 0.340 4.865 4.527 -0.004 0.000 0.331 80 F C 1.572 177.230 175.800 -0.237 0.000 1.167 80 F CA -0.040 57.824 58.000 -0.227 0.000 1.262 80 F CB 0.200 39.006 39.000 -0.322 0.000 1.196 80 F HN 0.502 nan 8.300 nan 0.000 0.583 81 G N 0.607 109.154 108.800 -0.421 0.000 2.451 81 G HA2 0.401 4.359 3.960 -0.004 0.000 0.303 81 G HA3 0.401 4.359 3.960 -0.004 0.000 0.303 81 G C -0.698 174.093 174.900 -0.182 0.000 1.166 81 G CA -0.957 44.042 45.100 -0.167 0.000 0.884 81 G HN 0.621 nan 8.290 nan 0.000 0.514 82 R N 1.556 122.033 120.500 -0.038 0.000 2.401 82 R HA 0.204 4.542 4.340 -0.004 0.000 0.299 82 R C -2.152 174.103 176.300 -0.074 0.000 1.064 82 R CA -0.968 55.104 56.100 -0.047 0.000 1.000 82 R CB 0.376 30.675 30.300 -0.002 0.000 0.973 82 R HN 0.216 nan 8.270 nan 0.000 0.438 83 P HA 0.040 nan 4.420 nan 0.000 0.269 83 P C -2.525 174.754 177.300 -0.036 0.000 1.217 83 P CA -0.911 62.141 63.100 -0.081 0.000 0.783 83 P CB 0.223 31.873 31.700 -0.085 0.000 0.898 84 P HA 0.183 nan 4.420 nan 0.000 0.285 84 P C -1.018 176.281 177.300 -0.003 0.000 1.259 84 P CA -0.052 63.055 63.100 0.012 0.000 0.794 84 P CB 0.521 32.273 31.700 0.087 0.000 0.940 85 T N -1.519 113.008 114.554 -0.044 0.000 3.143 85 T HA 0.319 4.667 4.350 -0.004 0.000 0.312 85 T C -0.234 174.434 174.700 -0.054 0.000 0.986 85 T CA -0.634 61.430 62.100 -0.060 0.000 1.024 85 T CB 0.025 68.758 68.868 -0.224 0.000 1.030 85 T HN 0.189 nan 8.240 nan 0.000 0.448 86 T N 4.576 119.096 114.554 -0.055 0.000 2.888 86 T HA 0.417 4.765 4.350 -0.004 0.000 0.301 86 T C 0.070 174.809 174.700 0.065 0.000 1.001 86 T CA -0.354 61.733 62.100 -0.021 0.000 1.147 86 T CB 0.060 68.825 68.868 -0.172 0.000 0.931 86 T HN 0.541 nan 8.240 nan 0.000 0.541 87 L N 2.390 123.648 121.223 0.058 0.000 2.333 87 L HA 0.625 4.963 4.340 -0.004 0.000 0.280 87 L C 0.263 177.187 176.870 0.091 0.000 1.004 87 L CA -1.195 53.674 54.840 0.048 0.000 0.820 87 L CB 1.524 43.522 42.059 -0.102 0.000 1.247 87 L HN 0.694 nan 8.230 nan 0.000 0.416 88 A N 3.717 126.584 122.820 0.077 0.000 2.269 88 A HA 0.573 4.891 4.320 -0.004 0.000 0.302 88 A C -0.321 177.306 177.584 0.073 0.000 1.266 88 A CA -0.338 51.687 52.037 -0.020 0.000 0.894 88 A CB 0.229 18.930 19.000 -0.498 0.000 1.147 88 A HN 0.758 nan 8.150 nan 0.000 0.537 89 E N 1.314 121.667 120.200 0.254 0.000 2.238 89 E HA 0.673 5.021 4.350 -0.004 0.000 0.267 89 E C -1.397 175.413 176.600 0.351 0.000 0.887 89 E CA -0.430 56.019 56.400 0.082 0.000 0.769 89 E CB 2.132 31.812 29.700 -0.033 0.000 1.187 89 E HN 0.641 nan 8.360 nan 0.000 0.416 90 F N -1.619 118.431 119.950 0.167 0.000 2.641 90 F HA 0.638 5.163 4.527 -0.002 0.000 0.308 90 F C -0.904 174.987 175.800 0.153 0.000 1.105 90 F CA -0.939 57.180 58.000 0.199 0.000 0.964 90 F CB 1.568 40.733 39.000 0.276 0.000 1.294 90 F HN 0.116 nan 8.300 nan 0.000 0.442 91 S N 2.857 118.771 115.700 0.357 0.000 2.594 91 S HA 0.758 5.226 4.470 -0.004 0.000 0.296 91 S C -0.965 173.846 174.600 0.352 0.000 1.124 91 S CA -0.698 57.675 58.200 0.289 0.000 1.011 91 S CB 1.361 64.677 63.200 0.195 0.000 1.016 91 S HN 0.626 nan 8.310 nan 0.000 0.485 92 L N 2.690 124.100 121.223 0.312 0.000 2.325 92 L HA 0.548 4.886 4.340 -0.004 0.000 0.278 92 L C -0.010 176.968 176.870 0.179 0.000 1.023 92 L CA -0.998 54.002 54.840 0.267 0.000 0.811 92 L CB 0.769 43.004 42.059 0.293 0.000 1.249 92 L HN 0.760 nan 8.230 nan 0.000 0.431 93 N N 1.278 120.062 118.700 0.140 0.000 2.714 93 N HA -0.173 4.564 4.740 -0.004 0.000 0.253 93 N C -0.913 174.632 175.510 0.058 0.000 1.024 93 N CA 0.318 53.418 53.050 0.083 0.000 0.726 93 N CB -0.845 37.676 38.487 0.056 0.000 0.908 93 N HN 0.512 nan 8.380 nan 0.000 0.542 94 Q N 0.812 120.699 119.800 0.145 0.000 2.430 94 Q HA 0.194 4.532 4.340 -0.004 0.000 0.245 94 Q C -0.200 175.942 176.000 0.236 0.000 1.021 94 Q CA -0.446 55.436 55.803 0.131 0.000 0.867 94 Q CB 0.153 29.080 28.738 0.316 0.000 1.210 94 Q HN 0.441 nan 8.270 nan 0.000 0.487 95 Y N 0.955 121.330 120.300 0.124 0.000 3.108 95 Y HA -0.309 4.239 4.550 -0.004 0.000 0.208 95 Y C 1.326 177.282 175.900 0.093 0.000 1.245 95 Y CA 1.165 59.324 58.100 0.099 0.000 1.171 95 Y CB -1.972 36.546 38.460 0.096 0.000 1.331 95 Y HN 0.935 nan 8.280 nan 0.000 0.534 96 G N -1.845 107.042 108.800 0.144 0.000 2.175 96 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.244 96 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.244 96 G C 0.199 175.134 174.900 0.059 0.000 0.982 96 G CA 0.181 45.337 45.100 0.093 0.000 0.641 96 G HN 0.279 nan 8.290 nan 0.000 0.527 97 K N 0.405 120.850 120.400 0.075 0.000 2.395 97 K HA 0.628 4.946 4.320 -0.004 0.000 0.247 97 K C -1.301 175.237 176.600 -0.103 0.000 0.973 97 K CA -0.815 55.425 56.287 -0.077 0.000 0.828 97 K CB 1.703 34.068 32.500 -0.225 0.000 1.272 97 K HN 0.073 nan 8.250 nan 0.000 0.439 98 D N 0.526 120.804 120.400 -0.203 0.000 2.181 98 D HA 0.394 5.032 4.640 -0.004 0.000 0.248 98 D C -0.841 175.250 176.300 -0.349 0.000 1.020 98 D CA -0.034 53.923 54.000 -0.071 0.000 0.891 98 D CB 0.755 41.625 40.800 0.116 0.000 1.187 98 D HN 0.225 nan 8.370 nan 0.000 0.443 99 Y N 0.569 120.951 120.300 0.136 0.000 2.373 99 Y HA 0.442 4.990 4.550 -0.003 0.000 0.336 99 Y C 0.098 176.066 175.900 0.113 0.000 0.979 99 Y CA -1.021 57.144 58.100 0.109 0.000 1.080 99 Y CB 1.350 39.875 38.460 0.109 0.000 1.190 99 Y HN 0.217 nan 8.280 nan 0.000 0.446 100 I N 0.303 120.969 120.570 0.161 0.000 2.785 100 I HA 0.954 5.122 4.170 -0.004 0.000 0.302 100 I C -1.498 174.715 176.117 0.161 0.000 1.069 100 I CA -0.803 60.550 61.300 0.089 0.000 1.045 100 I CB 2.663 40.390 38.000 -0.455 0.000 1.236 100 I HN 0.643 nan 8.210 nan 0.000 0.429 101 D N 3.530 124.111 120.400 0.303 0.000 2.671 101 D HA 0.568 5.205 4.640 -0.004 0.000 0.273 101 D C -1.376 175.179 176.300 0.426 0.000 1.264 101 D CA -0.622 53.582 54.000 0.340 0.000 0.788 101 D CB 1.631 42.701 40.800 0.449 0.000 1.324 101 D HN 0.619 nan 8.370 nan 0.000 0.424 102 I N 0.388 121.180 120.570 0.369 0.000 2.493 102 I HA 0.557 4.725 4.170 -0.004 0.000 0.298 102 I C -0.554 175.749 176.117 0.310 0.000 0.998 102 I CA -0.831 60.661 61.300 0.320 0.000 1.137 102 I CB 1.949 40.124 38.000 0.292 0.000 1.310 102 I HN 0.414 nan 8.210 nan 0.000 0.445 103 S N 3.519 119.345 115.700 0.210 0.000 2.521 103 S HA 0.432 4.900 4.470 -0.004 0.000 0.295 103 S C -0.215 174.443 174.600 0.096 0.000 1.098 103 S CA -0.651 57.649 58.200 0.166 0.000 0.999 103 S CB 1.068 64.271 63.200 0.004 0.000 1.034 103 S HN 0.691 nan 8.310 nan 0.000 0.483 104 N N 3.532 122.275 118.700 0.070 0.000 2.238 104 N HA 0.309 5.047 4.740 -0.004 0.000 0.222 104 N C 1.005 176.355 175.510 -0.267 0.000 1.133 104 N CA 0.027 53.031 53.050 -0.076 0.000 0.854 104 N CB 0.186 38.616 38.487 -0.094 0.000 1.041 104 N HN 0.578 nan 8.380 nan 0.000 0.510 105 I N 0.554 121.043 120.570 -0.136 0.000 2.454 105 I HA -0.176 3.992 4.170 -0.004 0.000 0.254 105 I C 1.280 177.298 176.117 -0.165 0.000 1.156 105 I CA 1.113 62.332 61.300 -0.135 0.000 1.433 105 I CB 0.134 38.078 38.000 -0.094 0.000 1.082 105 I HN 0.046 nan 8.210 nan 0.000 0.432 106 K N 1.323 121.618 120.400 -0.174 0.000 2.576 106 K HA 0.356 4.674 4.320 -0.004 0.000 0.209 106 K C 0.473 176.998 176.600 -0.125 0.000 1.049 106 K CA 0.316 56.507 56.287 -0.161 0.000 1.140 106 K CB 0.331 32.708 32.500 -0.206 0.000 0.871 106 K HN 0.346 nan 8.250 nan 0.000 0.479 107 G N 1.467 110.169 108.800 -0.163 0.000 2.660 107 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.215 107 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.215 107 G C -1.180 173.825 174.900 0.174 0.000 1.345 107 G CA -0.671 44.415 45.100 -0.023 0.000 0.877 107 G HN 0.205 nan 8.290 nan 0.000 0.549 108 F N 1.632 121.697 119.950 0.193 0.000 2.574 108 F HA 0.648 5.173 4.527 -0.004 0.000 0.313 108 F C 0.665 176.576 175.800 0.186 0.000 1.130 108 F CA -0.136 58.000 58.000 0.227 0.000 0.936 108 F CB 1.768 40.993 39.000 0.375 0.000 1.219 108 F HN 0.702 nan 8.300 nan 0.000 0.445 109 N N 2.985 121.522 118.700 -0.271 0.000 2.529 109 N HA 0.187 4.925 4.740 -0.004 0.000 0.231 109 N C -1.167 174.204 175.510 -0.232 0.000 1.072 109 N CA 0.355 53.347 53.050 -0.096 0.000 0.854 109 N CB 0.968 39.448 38.487 -0.013 0.000 1.465 109 N HN 0.235 nan 8.380 nan 0.000 0.452 110 V N 2.727 122.320 119.914 -0.535 0.000 2.760 110 V HA 0.517 4.635 4.120 -0.004 0.000 0.309 110 V C -2.563 173.323 176.094 -0.348 0.000 1.077 110 V CA -1.692 60.477 62.300 -0.219 0.000 0.910 110 V CB 2.746 34.548 31.823 -0.035 0.000 1.008 110 V HN 0.076 nan 8.190 nan 0.000 0.424 111 P HA 0.360 nan 4.420 nan 0.000 0.272 111 P C -1.020 176.435 177.300 0.258 0.000 1.223 111 P CA -0.239 63.048 63.100 0.311 0.000 0.784 111 P CB 0.849 32.796 31.700 0.411 0.000 0.923 112 M N -0.298 119.454 119.600 0.253 0.000 2.470 112 M HA 0.550 5.028 4.480 -0.004 0.000 0.285 112 M C -1.556 174.846 176.300 0.169 0.000 1.213 112 M CA -0.758 54.662 55.300 0.200 0.000 0.901 112 M CB 2.999 35.722 32.600 0.204 0.000 1.718 112 M HN 0.073 nan 8.290 nan 0.000 0.469 113 D N 1.996 122.464 120.400 0.113 0.000 2.362 113 D HA 0.501 5.139 4.640 -0.004 0.000 0.247 113 D C -2.071 174.347 176.300 0.196 0.000 1.050 113 D CA -0.193 53.891 54.000 0.140 0.000 0.839 113 D CB 2.249 43.106 40.800 0.096 0.000 1.283 113 D HN 0.606 nan 8.370 nan 0.000 0.477 114 F N 2.830 122.807 119.950 0.044 0.000 2.500 114 F HA 0.421 4.945 4.527 -0.004 0.000 0.349 114 F C -1.401 174.439 175.800 0.067 0.000 1.127 114 F CA -1.008 57.022 58.000 0.050 0.000 0.998 114 F CB 1.005 40.053 39.000 0.081 0.000 1.237 114 F HN 0.092 nan 8.300 nan 0.000 0.439 115 S N 6.972 122.805 115.700 0.223 0.000 2.548 115 S HA 0.637 5.104 4.470 -0.004 0.000 0.286 115 S C -2.842 171.799 174.600 0.068 0.000 1.098 115 S CA -1.304 56.926 58.200 0.050 0.000 0.930 115 S CB 2.835 66.058 63.200 0.038 0.000 1.070 115 S HN 0.396 nan 8.310 nan 0.000 0.480 116 P HA 0.181 nan 4.420 nan 0.000 0.275 116 P C 0.319 177.493 177.300 -0.210 0.000 1.228 116 P CA -0.205 62.756 63.100 -0.231 0.000 0.786 116 P CB 0.449 31.994 31.700 -0.258 0.000 0.927 117 T N -2.803 111.573 114.554 -0.296 0.000 3.054 117 T HA 0.144 4.492 4.350 -0.004 0.000 0.255 117 T C 0.709 175.285 174.700 -0.206 0.000 1.035 117 T CA 0.030 62.009 62.100 -0.202 0.000 0.941 117 T CB -0.617 68.141 68.868 -0.183 0.000 1.026 117 T HN 0.540 nan 8.240 nan 0.000 0.533 118 T N -0.480 113.915 114.554 -0.265 0.000 2.927 118 T HA 0.654 5.002 4.350 -0.004 0.000 0.286 118 T C -0.176 174.414 174.700 -0.183 0.000 1.040 118 T CA -1.227 60.742 62.100 -0.219 0.000 1.010 118 T CB 1.800 70.513 68.868 -0.258 0.000 1.177 118 T HN 0.153 nan 8.240 nan 0.000 0.546 119 R N -0.499 119.916 120.500 -0.142 0.000 2.615 119 R HA 0.519 4.857 4.340 -0.004 0.000 0.270 119 R C 1.229 177.463 176.300 -0.110 0.000 1.081 119 R CA 0.409 56.443 56.100 -0.109 0.000 1.154 119 R CB 0.321 30.570 30.300 -0.084 0.000 1.063 119 R HN 1.170 nan 8.270 nan 0.000 0.519 120 G N -0.482 108.266 108.800 -0.087 0.000 2.192 120 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.193 120 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.193 120 G C -0.135 174.722 174.900 -0.072 0.000 0.999 120 G CA -0.256 44.798 45.100 -0.076 0.000 0.659 120 G HN 0.868 nan 8.290 nan 0.000 0.503 121 c N -1.126 117.428 118.600 -0.076 0.000 3.306 121 c HA 0.892 5.460 4.570 -0.004 0.000 0.335 121 c C 0.020 174.075 174.090 -0.060 0.000 1.382 121 c CA -0.668 55.622 56.329 -0.064 0.000 1.254 121 c CB 1.069 43.538 42.510 -0.069 0.000 1.555 121 c HN 1.158 nan 8.230 nan 0.000 0.463 122 R N 1.486 121.958 120.500 -0.047 0.000 2.607 122 R HA 0.808 5.146 4.340 -0.004 0.000 0.261 122 R C 0.231 176.503 176.300 -0.046 0.000 1.051 122 R CA 0.176 56.253 56.100 -0.039 0.000 1.110 122 R CB 0.721 31.006 30.300 -0.024 0.000 1.158 122 R HN 1.258 nan 8.270 nan 0.000 0.543 123 G N -0.140 108.640 108.800 -0.033 0.000 2.531 123 G HA2 0.507 4.464 3.960 -0.004 0.000 0.313 123 G HA3 0.507 4.464 3.960 -0.004 0.000 0.313 123 G C -0.613 174.285 174.900 -0.004 0.000 1.238 123 G CA -0.611 44.469 45.100 -0.033 0.000 0.994 123 G HN 0.621 nan 8.290 nan 0.000 0.493 124 V N -2.443 117.487 119.914 0.027 0.000 2.914 124 V HA 0.918 5.036 4.120 -0.004 0.000 0.314 124 V C -0.491 175.681 176.094 0.130 0.000 1.084 124 V CA -1.320 61.026 62.300 0.076 0.000 0.963 124 V CB 1.933 33.812 31.823 0.094 0.000 1.025 124 V HN 0.956 nan 8.190 nan 0.000 0.432 125 R N 1.498 122.073 120.500 0.125 0.000 2.584 125 R HA 0.727 5.065 4.340 -0.004 0.000 0.276 125 R C -1.928 174.466 176.300 0.158 0.000 1.046 125 R CA -0.353 55.833 56.100 0.144 0.000 0.906 125 R CB 1.985 32.350 30.300 0.110 0.000 1.215 125 R HN 1.074 nan 8.270 nan 0.000 0.449 126 c N 4.095 122.819 118.600 0.208 0.000 2.534 126 c HA 0.735 5.303 4.570 -0.004 0.000 0.309 126 c C 0.253 174.531 174.090 0.314 0.000 1.072 126 c CA 0.018 56.494 56.329 0.246 0.000 1.441 126 c CB 0.208 42.911 42.510 0.321 0.000 1.906 126 c HN 0.873 nan 8.230 nan 0.000 0.429 127 A N 3.647 126.600 122.820 0.221 0.000 2.571 127 A HA 0.722 5.040 4.320 -0.004 0.000 0.274 127 A C 0.986 178.672 177.584 0.170 0.000 1.196 127 A CA 0.598 52.772 52.037 0.229 0.000 0.957 127 A CB -0.127 18.972 19.000 0.165 0.000 1.150 127 A HN 1.266 nan 8.150 nan 0.000 0.539 128 A N -0.007 122.864 122.820 0.086 0.000 2.346 128 A HA 0.419 4.736 4.320 -0.004 0.000 0.252 128 A C 0.120 177.677 177.584 -0.045 0.000 1.089 128 A CA 0.026 52.060 52.037 -0.005 0.000 0.797 128 A CB 0.078 19.028 19.000 -0.084 0.000 1.047 128 A HN 0.166 nan 8.150 nan 0.000 0.494 129 D N 1.036 121.415 120.400 -0.035 0.000 2.688 129 D HA 0.200 4.838 4.640 -0.004 0.000 0.228 129 D C 0.934 177.174 176.300 -0.101 0.000 1.116 129 D CA 0.064 54.059 54.000 -0.007 0.000 1.023 129 D CB -0.660 40.165 40.800 0.042 0.000 1.100 129 D HN 0.419 nan 8.370 nan 0.000 0.487 130 I N 0.553 120.896 120.570 -0.378 0.000 2.286 130 I HA -0.246 3.922 4.170 -0.004 0.000 0.248 130 I C 2.120 178.199 176.117 -0.062 0.000 1.115 130 I CA 0.476 61.527 61.300 -0.416 0.000 1.392 130 I CB 0.186 37.529 38.000 -1.094 0.000 1.065 130 I HN 0.186 nan 8.210 nan 0.000 0.418 131 V N 0.849 120.789 119.914 0.042 0.000 2.358 131 V HA -0.198 3.920 4.120 -0.004 0.000 0.246 131 V C 2.592 178.736 176.094 0.084 0.000 1.047 131 V CA 2.135 64.527 62.300 0.154 0.000 1.035 131 V CB -1.382 30.584 31.823 0.238 0.000 0.658 131 V HN 0.557 nan 8.190 nan 0.000 0.452 132 G N -0.903 107.941 108.800 0.074 0.000 2.422 132 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.218 132 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.218 132 G C 1.400 176.321 174.900 0.035 0.000 1.146 132 G CA 0.470 45.601 45.100 0.051 0.000 0.769 132 G HN 0.500 nan 8.290 nan 0.000 0.547 133 Q N -0.639 119.197 119.800 0.060 0.000 2.319 133 Q HA 0.109 4.447 4.340 -0.004 0.000 0.202 133 Q C 0.895 176.875 176.000 -0.034 0.000 0.896 133 Q CA -0.366 55.484 55.803 0.078 0.000 0.942 133 Q CB -0.207 28.636 28.738 0.175 0.000 1.083 133 Q HN 0.380 nan 8.270 nan 0.000 0.510 134 c N 3.880 122.425 118.600 -0.092 0.000 2.538 134 c HA 0.080 4.648 4.570 -0.004 0.000 0.408 134 c C -1.894 171.917 174.090 -0.465 0.000 1.421 134 c CA -1.097 54.995 56.329 -0.395 0.000 1.642 134 c CB -0.153 42.275 42.510 -0.137 0.000 2.553 134 c HN 0.193 nan 8.230 nan 0.000 0.604 135 P HA 0.120 nan 4.420 nan 0.000 0.266 135 P C 0.347 177.541 177.300 -0.178 0.000 1.195 135 P CA 0.630 63.513 63.100 -0.361 0.000 0.768 135 P CB 0.466 31.996 31.700 -0.283 0.000 0.838 136 A N 4.430 127.195 122.820 -0.092 0.000 1.927 136 A HA -0.276 4.041 4.320 -0.004 0.000 0.220 136 A C 1.780 179.342 177.584 -0.036 0.000 1.185 136 A CA 1.804 53.811 52.037 -0.050 0.000 0.639 136 A CB -1.004 17.984 19.000 -0.020 0.000 0.820 136 A HN 0.560 nan 8.150 nan 0.000 0.451 137 K N -0.770 119.636 120.400 0.010 0.000 2.365 137 K HA 0.132 4.450 4.320 -0.004 0.000 0.199 137 K C 1.245 177.775 176.600 -0.118 0.000 1.045 137 K CA 0.682 56.981 56.287 0.019 0.000 0.962 137 K CB -0.139 32.493 32.500 0.220 0.000 0.759 137 K HN 0.501 nan 8.250 nan 0.000 0.469 138 L N 0.405 121.543 121.223 -0.141 0.000 2.616 138 L HA 0.086 4.423 4.340 -0.004 0.000 0.229 138 L C 0.121 176.934 176.870 -0.096 0.000 1.110 138 L CA -0.040 54.697 54.840 -0.170 0.000 0.884 138 L CB 0.116 42.079 42.059 -0.160 0.000 1.115 138 L HN -0.033 nan 8.230 nan 0.000 0.481 139 K N 1.876 122.225 120.400 -0.085 0.000 2.451 139 K HA 0.239 4.556 4.320 -0.004 0.000 0.280 139 K C 0.223 176.798 176.600 -0.043 0.000 1.020 139 K CA -0.238 56.021 56.287 -0.047 0.000 1.008 139 K CB 0.856 33.329 32.500 -0.045 0.000 0.917 139 K HN 0.046 nan 8.250 nan 0.000 0.478 140 A N 5.568 128.379 122.820 -0.014 0.000 2.269 140 A HA 0.282 4.600 4.320 -0.004 0.000 0.302 140 A C -1.782 175.790 177.584 -0.021 0.000 1.266 140 A CA -1.535 50.489 52.037 -0.022 0.000 0.894 140 A CB 0.441 19.440 19.000 -0.001 0.000 1.147 140 A HN 0.519 nan 8.150 nan 0.000 0.537 141 P HA -0.105 nan 4.420 nan 0.000 0.218 141 P C 1.526 178.810 177.300 -0.027 0.000 1.148 141 P CA 1.724 64.806 63.100 -0.030 0.000 0.822 141 P CB 0.280 31.959 31.700 -0.035 0.000 0.784 142 G N -1.500 107.284 108.800 -0.028 0.000 2.744 142 G HA2 0.342 4.300 3.960 -0.004 0.000 0.211 142 G HA3 0.342 4.300 3.960 -0.004 0.000 0.211 142 G C 0.547 175.433 174.900 -0.022 0.000 1.143 142 G CA 0.475 45.557 45.100 -0.029 0.000 0.788 142 G HN 0.602 nan 8.290 nan 0.000 0.534 143 G N -2.194 106.600 108.800 -0.010 0.000 2.627 143 G HA2 0.545 4.503 3.960 -0.004 0.000 0.680 143 G HA3 0.545 4.503 3.960 -0.004 0.000 0.680 143 G C 0.178 175.099 174.900 0.035 0.000 1.341 143 G CA -0.014 45.088 45.100 0.003 0.000 0.835 143 G HN 2.011 nan 8.290 nan 0.000 0.643 144 G N -1.250 107.594 108.800 0.074 0.000 2.685 144 G HA2 0.295 4.253 3.960 -0.004 0.000 0.387 144 G HA3 0.295 4.253 3.960 -0.004 0.000 0.387 144 G C 0.171 175.170 174.900 0.164 0.000 1.324 144 G CA 0.457 45.646 45.100 0.148 0.000 0.878 144 G HN 2.465 nan 8.290 nan 0.000 0.527 145 c N 1.609 120.367 118.600 0.263 0.000 2.316 145 c HA 0.649 5.217 4.570 -0.004 0.000 0.324 145 c C 0.310 174.586 174.090 0.310 0.000 1.226 145 c CA -1.293 55.193 56.329 0.262 0.000 1.450 145 c CB -0.649 42.064 42.510 0.338 0.000 2.123 145 c HN 0.709 nan 8.230 nan 0.000 0.454 146 N N 3.738 122.534 118.700 0.160 0.000 2.453 146 N HA 0.141 4.879 4.740 -0.004 0.000 0.253 146 N C -0.070 175.541 175.510 0.169 0.000 1.252 146 N CA 0.345 53.451 53.050 0.092 0.000 0.917 146 N CB 0.879 39.339 38.487 -0.045 0.000 1.117 146 N HN 0.782 nan 8.380 nan 0.000 0.442 147 D N -0.516 119.899 120.400 0.026 0.000 2.358 147 D HA 0.107 4.745 4.640 -0.004 0.000 0.244 147 D C 0.555 176.801 176.300 -0.091 0.000 1.163 147 D CA -0.502 53.470 54.000 -0.047 0.000 0.945 147 D CB 0.877 41.585 40.800 -0.154 0.000 1.152 147 D HN 0.407 nan 8.370 nan 0.000 0.451 148 A N 1.115 123.852 122.820 -0.139 0.000 1.969 148 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 148 A C 2.359 179.863 177.584 -0.132 0.000 1.169 148 A CA 1.257 53.079 52.037 -0.359 0.000 0.635 148 A CB -1.004 17.474 19.000 -0.870 0.000 0.810 148 A HN 0.779 nan 8.150 nan 0.000 0.445 149 c N -0.973 117.635 118.600 0.014 0.000 2.432 149 c HA -0.098 4.470 4.570 -0.004 0.000 0.277 149 c C 2.865 176.983 174.090 0.047 0.000 1.249 149 c CA 2.050 58.462 56.329 0.138 0.000 1.725 149 c CB -1.478 41.105 42.510 0.121 0.000 2.028 149 c HN 0.581 nan 8.230 nan 0.000 0.477 150 T N 0.618 115.152 114.554 -0.034 0.000 2.699 150 T HA -0.159 4.189 4.350 -0.004 0.000 0.268 150 T C 1.751 176.370 174.700 -0.135 0.000 1.036 150 T CA 2.107 64.164 62.100 -0.072 0.000 1.147 150 T CB -0.290 68.526 68.868 -0.086 0.000 0.862 150 T HN 0.484 nan 8.240 nan 0.000 0.446 151 V N -0.167 119.596 119.914 -0.250 0.000 2.407 151 V HA 0.014 4.131 4.120 -0.004 0.000 0.245 151 V C 1.805 177.562 176.094 -0.563 0.000 1.041 151 V CA 1.525 63.509 62.300 -0.527 0.000 1.040 151 V CB -0.472 30.812 31.823 -0.899 0.000 0.671 151 V HN 0.419 nan 8.190 nan 0.000 0.455 152 F N -1.534 118.421 119.950 0.008 0.000 2.712 152 F HA 0.314 4.838 4.527 -0.004 0.000 0.297 152 F C 1.088 176.970 175.800 0.137 0.000 1.114 152 F CA -0.418 57.650 58.000 0.114 0.000 1.305 152 F CB 0.061 39.223 39.000 0.270 0.000 1.086 152 F HN -0.033 nan 8.300 nan 0.000 0.599 153 Q N 1.640 121.603 119.800 0.273 0.000 2.463 153 Q HA -0.175 4.163 4.340 -0.004 0.000 0.299 153 Q C 0.114 176.219 176.000 0.176 0.000 1.353 153 Q CA 1.150 57.059 55.803 0.177 0.000 0.828 153 Q CB -2.405 26.393 28.738 0.100 0.000 1.157 153 Q HN 0.524 nan 8.270 nan 0.000 0.436 154 T N -5.089 109.595 114.554 0.218 0.000 2.945 154 T HA 0.511 4.859 4.350 -0.004 0.000 0.286 154 T C 1.069 175.796 174.700 0.045 0.000 1.025 154 T CA -0.043 62.107 62.100 0.082 0.000 1.039 154 T CB 2.117 70.955 68.868 -0.050 0.000 1.068 154 T HN 0.053 nan 8.240 nan 0.000 0.497 155 S N -0.071 115.629 115.700 0.000 0.000 2.383 155 S HA -0.165 4.303 4.470 -0.004 0.000 0.229 155 S C 1.831 176.424 174.600 -0.011 0.000 1.030 155 S CA 1.858 60.060 58.200 0.004 0.000 1.002 155 S CB -0.655 62.540 63.200 -0.007 0.000 0.829 155 S HN 0.864 nan 8.310 nan 0.000 0.467 156 E N -0.215 119.923 120.200 -0.104 0.000 2.072 156 E HA -0.089 4.258 4.350 -0.004 0.000 0.191 156 E C 1.516 178.090 176.600 -0.043 0.000 0.985 156 E CA 1.495 57.809 56.400 -0.143 0.000 0.801 156 E CB -0.358 29.155 29.700 -0.312 0.000 0.750 156 E HN 0.695 nan 8.360 nan 0.000 0.452 157 Y N -1.071 119.282 120.300 0.089 0.000 2.337 157 Y HA 0.002 4.549 4.550 -0.004 0.000 0.293 157 Y C 2.280 178.247 175.900 0.112 0.000 1.123 157 Y CA 0.415 58.587 58.100 0.120 0.000 1.201 157 Y CB -0.363 38.194 38.460 0.161 0.000 1.011 157 Y HN 0.189 nan 8.280 nan 0.000 0.545 158 c N -2.492 116.244 118.600 0.227 0.000 2.696 158 c HA 0.204 4.772 4.570 -0.004 0.000 0.264 158 c C 1.529 175.685 174.090 0.110 0.000 1.288 158 c CA -0.508 55.910 56.329 0.148 0.000 1.717 158 c CB -1.387 41.190 42.510 0.112 0.000 1.893 158 c HN 0.689 nan 8.230 nan 0.000 0.577 159 c N 2.158 120.828 118.600 0.115 0.000 4.235 159 c HA -0.207 4.361 4.570 -0.004 0.000 0.301 159 c C 1.779 175.904 174.090 0.060 0.000 1.409 159 c CA 1.010 57.397 56.329 0.097 0.000 2.024 159 c CB -2.764 39.822 42.510 0.127 0.000 1.286 159 c HN 0.779 nan 8.230 nan 0.000 0.746 160 T N 0.158 114.741 114.554 0.048 0.000 2.759 160 T HA -0.202 4.146 4.350 -0.004 0.000 0.269 160 T C 1.631 176.346 174.700 0.025 0.000 1.042 160 T CA 2.418 64.538 62.100 0.033 0.000 1.140 160 T CB -0.214 68.672 68.868 0.029 0.000 0.864 160 T HN 0.988 nan 8.240 nan 0.000 0.455 161 T N -1.619 112.951 114.554 0.025 0.000 3.107 161 T HA 0.441 4.789 4.350 -0.004 0.000 0.249 161 T C 1.765 176.478 174.700 0.023 0.000 1.096 161 T CA 0.669 62.780 62.100 0.020 0.000 1.012 161 T CB 0.032 68.909 68.868 0.015 0.000 0.977 161 T HN 0.526 nan 8.240 nan 0.000 0.527 162 G N 1.609 110.428 108.800 0.031 0.000 2.179 162 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.260 162 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.260 162 G C -0.048 174.879 174.900 0.044 0.000 0.977 162 G CA 0.360 45.480 45.100 0.034 0.000 0.641 162 G HN 0.871 nan 8.290 nan 0.000 0.533 163 K N 0.232 120.659 120.400 0.046 0.000 2.507 163 K HA 0.613 4.930 4.320 -0.004 0.000 0.253 163 K C 0.021 176.657 176.600 0.060 0.000 0.969 163 K CA -0.212 56.105 56.287 0.049 0.000 0.908 163 K CB 0.707 33.224 32.500 0.029 0.000 1.127 163 K HN 0.845 nan 8.250 nan 0.000 0.437 164 c N 0.388 119.046 118.600 0.098 0.000 3.285 164 c HA 0.909 5.477 4.570 -0.004 0.000 0.325 164 c C 0.060 174.233 174.090 0.139 0.000 1.304 164 c CA -0.706 55.684 56.329 0.103 0.000 1.319 164 c CB 0.846 43.445 42.510 0.148 0.000 1.640 164 c HN 0.868 nan 8.230 nan 0.000 0.477 165 G N 0.376 109.193 108.800 0.029 0.000 2.788 165 G HA2 0.896 4.854 3.960 -0.004 0.000 0.293 165 G HA3 0.896 4.854 3.960 -0.004 0.000 0.293 165 G C -3.059 171.583 174.900 -0.430 0.000 1.305 165 G CA -1.399 43.670 45.100 -0.052 0.000 1.005 165 G HN 0.786 nan 8.290 nan 0.000 0.496 166 P HA 0.275 nan 4.420 nan 0.000 0.272 166 P C -0.071 177.066 177.300 -0.271 0.000 1.230 166 P CA 0.105 62.791 63.100 -0.690 0.000 0.788 166 P CB 1.105 32.622 31.700 -0.306 0.000 0.949 167 T N -3.806 110.663 114.554 -0.142 0.000 2.838 167 T HA 0.262 4.610 4.350 -0.004 0.000 0.292 167 T C 1.000 175.704 174.700 0.007 0.000 1.113 167 T CA -0.665 61.439 62.100 0.007 0.000 1.008 167 T CB 1.560 70.572 68.868 0.240 0.000 1.259 167 T HN 0.396 nan 8.240 nan 0.000 0.520 168 E N -0.553 119.603 120.200 -0.074 0.000 2.118 168 E HA -0.179 4.168 4.350 -0.004 0.000 0.195 168 E C 1.071 177.628 176.600 -0.072 0.000 0.992 168 E CA 1.570 57.879 56.400 -0.152 0.000 0.804 168 E CB -0.225 29.277 29.700 -0.330 0.000 0.741 168 E HN 0.703 nan 8.360 nan 0.000 0.458 169 Y N 0.356 120.727 120.300 0.118 0.000 2.220 169 Y HA -0.148 4.400 4.550 -0.004 0.000 0.291 169 Y C 2.900 179.008 175.900 0.346 0.000 1.129 169 Y CA 1.258 59.462 58.100 0.173 0.000 1.161 169 Y CB -0.814 37.690 38.460 0.073 0.000 0.997 169 Y HN 0.158 nan 8.280 nan 0.000 0.522 170 S N 0.468 116.418 115.700 0.417 0.000 2.382 170 S HA -0.205 4.263 4.470 -0.004 0.000 0.228 170 S C 1.981 176.787 174.600 0.344 0.000 1.027 170 S CA 1.103 59.546 58.200 0.405 0.000 0.991 170 S CB -0.465 62.870 63.200 0.225 0.000 0.823 170 S HN 0.418 nan 8.310 nan 0.000 0.469 171 R N -0.245 120.385 120.500 0.216 0.000 2.152 171 R HA 0.027 4.364 4.340 -0.004 0.000 0.232 171 R C 2.095 178.484 176.300 0.149 0.000 1.117 171 R CA 1.388 57.577 56.100 0.149 0.000 0.981 171 R CB -0.550 29.798 30.300 0.080 0.000 0.870 171 R HN 0.594 nan 8.270 nan 0.000 0.451 172 F N 0.837 120.822 119.950 0.058 0.000 2.075 172 F HA -0.192 4.332 4.527 -0.004 0.000 0.297 172 F C 1.623 177.372 175.800 -0.085 0.000 1.113 172 F CA 1.402 59.366 58.000 -0.060 0.000 1.218 172 F CB -0.465 38.441 39.000 -0.157 0.000 0.984 172 F HN -0.175 nan 8.300 nan 0.000 0.472 173 F N 0.761 120.591 119.950 -0.201 0.000 2.171 173 F HA -0.135 4.390 4.527 -0.004 0.000 0.300 173 F C 2.414 178.091 175.800 -0.206 0.000 1.090 173 F CA 1.797 59.615 58.000 -0.304 0.000 1.293 173 F CB -0.824 38.189 39.000 0.022 0.000 1.013 173 F HN -0.055 nan 8.300 nan 0.000 0.486 174 K N 0.639 121.105 120.400 0.110 0.000 2.097 174 K HA -0.123 4.195 4.320 -0.004 0.000 0.205 174 K C 2.174 178.762 176.600 -0.019 0.000 1.050 174 K CA 1.019 57.347 56.287 0.068 0.000 0.938 174 K CB -0.220 32.349 32.500 0.114 0.000 0.718 174 K HN 0.086 nan 8.250 nan 0.000 0.442 175 R N -0.181 120.277 120.500 -0.070 0.000 2.073 175 R HA -0.047 4.290 4.340 -0.004 0.000 0.234 175 R C 1.827 178.045 176.300 -0.138 0.000 1.134 175 R CA 1.266 57.315 56.100 -0.086 0.000 0.952 175 R CB -0.197 30.060 30.300 -0.072 0.000 0.850 175 R HN 0.155 nan 8.270 nan 0.000 0.433 176 L N -0.168 120.888 121.223 -0.278 0.000 2.109 176 L HA -0.055 4.283 4.340 -0.004 0.000 0.207 176 L C 0.549 177.329 176.870 -0.150 0.000 1.086 176 L CA 0.937 55.611 54.840 -0.276 0.000 0.760 176 L CB -0.113 41.630 42.059 -0.527 0.000 0.910 176 L HN 0.339 nan 8.230 nan 0.000 0.437 177 c N 0.081 118.620 118.600 -0.102 0.000 3.164 177 c HA 0.260 4.828 4.570 -0.004 0.000 0.250 177 c C -1.115 172.986 174.090 0.018 0.000 1.151 177 c CA -0.770 55.556 56.329 -0.006 0.000 1.449 177 c CB 0.803 43.349 42.510 0.059 0.000 1.825 177 c HN 0.135 nan 8.230 nan 0.000 0.478 178 P HA -0.075 nan 4.420 nan 0.000 0.222 178 P C 0.687 177.982 177.300 -0.009 0.000 1.147 178 P CA 1.525 64.624 63.100 -0.001 0.000 0.790 178 P CB 0.219 31.916 31.700 -0.005 0.000 0.780 179 D N -1.284 119.123 120.400 0.011 0.000 2.342 179 D HA 0.240 4.877 4.640 -0.004 0.000 0.221 179 D C 0.568 176.881 176.300 0.021 0.000 1.101 179 D CA 0.173 54.176 54.000 0.005 0.000 0.837 179 D CB 0.101 40.918 40.800 0.028 0.000 0.938 179 D HN 0.086 nan 8.370 nan 0.000 0.508 180 A N -0.081 122.764 122.820 0.042 0.000 2.380 180 A HA 0.567 4.884 4.320 -0.004 0.000 0.315 180 A C -0.595 177.021 177.584 0.054 0.000 1.101 180 A CA -0.632 51.468 52.037 0.106 0.000 0.771 180 A CB 0.862 19.975 19.000 0.187 0.000 1.287 180 A HN -0.055 nan 8.150 nan 0.000 0.436 181 F N 1.517 121.493 119.950 0.042 0.000 2.578 181 F HA 0.141 4.666 4.527 -0.004 0.000 0.376 181 F C 1.818 177.631 175.800 0.022 0.000 1.085 181 F CA 1.414 59.417 58.000 0.004 0.000 1.260 181 F CB 1.011 39.989 39.000 -0.037 0.000 1.095 181 F HN 0.637 nan 8.300 nan 0.000 0.573 182 S N 2.665 118.496 115.700 0.218 0.000 2.505 182 S HA 0.188 4.656 4.470 -0.004 0.000 0.216 182 S C -0.418 174.380 174.600 0.331 0.000 1.018 182 S CA 0.018 58.366 58.200 0.247 0.000 0.911 182 S CB -0.171 63.224 63.200 0.325 0.000 0.818 182 S HN 0.633 nan 8.310 nan 0.000 0.497 183 Y N -2.896 117.493 120.300 0.149 0.000 2.689 183 Y HA 0.679 5.227 4.550 -0.004 0.000 0.333 183 Y C 0.565 176.556 175.900 0.153 0.000 1.208 183 Y CA -1.524 56.653 58.100 0.129 0.000 1.055 183 Y CB 0.598 39.147 38.460 0.148 0.000 1.304 183 Y HN -0.259 nan 8.280 nan 0.000 0.455 184 V N 1.253 121.213 119.914 0.077 0.000 2.332 184 V HA -0.254 3.864 4.120 -0.004 0.000 0.248 184 V C 1.583 177.580 176.094 -0.162 0.000 1.055 184 V CA 2.385 64.661 62.300 -0.041 0.000 1.038 184 V CB -0.554 31.288 31.823 0.032 0.000 0.651 184 V HN 0.772 nan 8.190 nan 0.000 0.450 185 L N -0.017 120.998 121.223 -0.346 0.000 2.728 185 L HA 0.246 4.584 4.340 -0.004 0.000 0.235 185 L C 0.437 176.943 176.870 -0.608 0.000 1.197 185 L CA -0.331 54.329 54.840 -0.301 0.000 0.992 185 L CB -0.204 41.859 42.059 0.007 0.000 1.263 185 L HN 0.264 nan 8.230 nan 0.000 0.484 186 D N 2.109 121.941 120.400 -0.947 0.000 2.449 186 D HA -0.078 4.560 4.640 -0.004 0.000 0.236 186 D C 0.382 176.548 176.300 -0.224 0.000 1.149 186 D CA 0.203 53.826 54.000 -0.628 0.000 0.878 186 D CB 0.845 41.429 40.800 -0.361 0.000 1.198 186 D HN -0.025 nan 8.370 nan 0.000 0.446 187 K N 3.547 123.865 120.400 -0.136 0.000 2.453 187 K HA 0.067 4.385 4.320 -0.004 0.000 0.280 187 K C -2.240 174.218 176.600 -0.238 0.000 1.045 187 K CA -0.981 55.242 56.287 -0.107 0.000 1.059 187 K CB 0.227 32.692 32.500 -0.059 0.000 0.901 187 K HN 0.192 nan 8.250 nan 0.000 0.475 188 P HA -0.031 nan 4.420 nan 0.000 0.265 188 P C -0.399 176.697 177.300 -0.340 0.000 1.193 188 P CA 0.067 63.011 63.100 -0.260 0.000 0.765 188 P CB 0.687 32.440 31.700 0.088 0.000 0.823 189 T N -2.128 112.079 114.554 -0.578 0.000 3.266 189 T HA 0.142 4.489 4.350 -0.004 0.000 0.278 189 T C 0.314 174.998 174.700 -0.026 0.000 1.010 189 T CA -0.390 61.549 62.100 -0.267 0.000 0.909 189 T CB -0.857 67.822 68.868 -0.314 0.000 1.122 189 T HN 0.171 nan 8.240 nan 0.000 0.536 190 T N 2.557 117.181 114.554 0.116 0.000 2.916 190 T HA 0.396 4.744 4.350 -0.004 0.000 0.303 190 T C 0.179 174.972 174.700 0.155 0.000 1.025 190 T CA -0.256 61.985 62.100 0.234 0.000 1.142 190 T CB 1.117 70.172 68.868 0.313 0.000 0.947 190 T HN 0.166 nan 8.240 nan 0.000 0.544 191 V N 3.796 123.785 119.914 0.125 0.000 2.427 191 V HA 0.315 4.432 4.120 -0.004 0.000 0.286 191 V C 0.580 176.700 176.094 0.044 0.000 1.034 191 V CA -0.759 61.576 62.300 0.059 0.000 0.893 191 V CB 1.802 33.621 31.823 -0.006 0.000 0.982 191 V HN 0.959 nan 8.190 nan 0.000 0.452 192 T N 4.202 118.753 114.554 -0.005 0.000 2.743 192 T HA 0.372 4.720 4.350 -0.004 0.000 0.293 192 T C -0.183 174.416 174.700 -0.167 0.000 0.945 192 T CA -0.142 61.848 62.100 -0.183 0.000 1.030 192 T CB 0.386 69.185 68.868 -0.114 0.000 0.912 192 T HN 0.732 nan 8.240 nan 0.000 0.483 193 c N 5.105 123.578 118.600 -0.212 0.000 2.562 193 c HA 0.596 5.163 4.570 -0.004 0.000 0.332 193 c C -2.198 171.809 174.090 -0.137 0.000 1.201 193 c CA -1.884 54.371 56.329 -0.123 0.000 1.803 193 c CB 1.381 43.875 42.510 -0.027 0.000 2.328 193 c HN 0.596 nan 8.230 nan 0.000 0.500 194 P HA 0.145 nan 4.420 nan 0.000 0.267 194 P C 0.040 177.296 177.300 -0.073 0.000 1.200 194 P CA 0.591 63.638 63.100 -0.089 0.000 0.772 194 P CB 0.261 31.907 31.700 -0.089 0.000 0.855 195 G N 1.380 110.152 108.800 -0.047 0.000 2.414 195 G HA2 0.190 4.148 3.960 -0.004 0.000 0.236 195 G HA3 0.190 4.148 3.960 -0.004 0.000 0.236 195 G C 0.175 175.062 174.900 -0.021 0.000 1.293 195 G CA 0.020 45.112 45.100 -0.012 0.000 0.869 195 G HN 0.556 nan 8.290 nan 0.000 0.556 196 S N -0.175 115.529 115.700 0.006 0.000 3.672 196 S HA -0.189 4.279 4.470 -0.004 0.000 0.319 196 S C 1.028 175.567 174.600 -0.102 0.000 1.151 196 S CA 0.711 58.901 58.200 -0.018 0.000 0.911 196 S CB -1.675 61.511 63.200 -0.022 0.000 0.939 196 S HN 0.930 nan 8.310 nan 0.000 0.524 197 S N 2.026 117.630 115.700 -0.159 0.000 2.600 197 S HA 0.428 4.896 4.470 -0.004 0.000 0.265 197 S C 0.607 174.826 174.600 -0.635 0.000 1.325 197 S CA -0.554 57.398 58.200 -0.413 0.000 1.002 197 S CB 0.408 63.277 63.200 -0.552 0.000 0.921 197 S HN 0.495 nan 8.310 nan 0.000 0.554 198 N N -0.236 117.988 118.700 -0.794 0.000 2.432 198 N HA 0.587 5.325 4.740 -0.004 0.000 0.292 198 N C -1.489 173.355 175.510 -1.110 0.000 1.193 198 N CA -0.324 52.255 53.050 -0.786 0.000 0.878 198 N CB 1.082 39.326 38.487 -0.405 0.000 1.252 198 N HN 0.503 nan 8.380 nan 0.000 0.520 199 Y N -0.650 119.319 120.300 -0.552 0.000 2.615 199 Y HA 0.489 5.037 4.550 -0.003 0.000 0.341 199 Y C -0.026 175.728 175.900 -0.245 0.000 1.089 199 Y CA -0.984 56.856 58.100 -0.433 0.000 1.049 199 Y CB 1.977 40.075 38.460 -0.604 0.000 1.296 199 Y HN 0.259 nan 8.280 nan 0.000 0.470 200 R N 1.033 121.599 120.500 0.110 0.000 2.575 200 R HA 0.789 5.127 4.340 -0.004 0.000 0.293 200 R C -2.352 174.031 176.300 0.138 0.000 0.983 200 R CA -0.649 55.493 56.100 0.071 0.000 0.887 200 R CB 1.641 31.948 30.300 0.011 0.000 1.184 200 R HN 0.568 nan 8.270 nan 0.000 0.445 201 V N 3.689 123.607 119.914 0.007 0.000 2.370 201 V HA 0.377 4.495 4.120 -0.004 0.000 0.283 201 V C -0.378 175.516 176.094 -0.333 0.000 1.023 201 V CA -0.453 61.752 62.300 -0.160 0.000 0.857 201 V CB 1.768 33.386 31.823 -0.342 0.000 0.985 201 V HN 0.805 nan 8.190 nan 0.000 0.443 202 T N 5.903 120.296 114.554 -0.269 0.000 2.786 202 T HA 0.591 4.939 4.350 -0.004 0.000 0.283 202 T C -0.486 174.065 174.700 -0.248 0.000 0.992 202 T CA -0.188 61.767 62.100 -0.241 0.000 0.954 202 T CB 0.475 69.305 68.868 -0.063 0.000 0.934 202 T HN 0.246 nan 8.240 nan 0.000 0.440 203 F N 1.011 120.979 119.950 0.030 0.000 2.399 203 F HA 0.328 4.853 4.527 -0.003 0.000 0.342 203 F C 1.283 177.082 175.800 -0.001 0.000 1.106 203 F CA -1.320 56.691 58.000 0.018 0.000 1.196 203 F CB 0.036 39.034 39.000 -0.004 0.000 1.163 203 F HN 0.667 nan 8.300 nan 0.000 0.547 204 c N 3.358 122.089 118.600 0.219 0.000 3.896 204 c HA -0.136 4.432 4.570 -0.004 0.000 0.300 204 c C -0.851 173.296 174.090 0.095 0.000 1.322 204 c CA -0.614 55.795 56.329 0.133 0.000 2.130 204 c CB -2.255 40.283 42.510 0.045 0.000 1.363 204 c HN 0.685 nan 8.230 nan 0.000 0.642 205 P HA -0.102 nan 4.420 nan 0.000 0.220 205 P C 1.258 178.595 177.300 0.062 0.000 1.148 205 P CA 2.571 65.712 63.100 0.069 0.000 0.803 205 P CB -0.094 31.652 31.700 0.076 0.000 0.782 206 T N -4.726 109.874 114.554 0.076 0.000 3.054 206 T HA 0.625 4.972 4.350 -0.004 0.000 0.255 206 T C 0.624 175.359 174.700 0.060 0.000 1.035 206 T CA 0.010 62.148 62.100 0.064 0.000 0.941 206 T CB 0.127 69.037 68.868 0.069 0.000 1.026 206 T HN 0.127 nan 8.240 nan 0.000 0.533 207 A N 0.000 122.857 122.820 0.062 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.069 52.037 0.053 0.000 0.836 207 A CB 0.000 19.044 19.000 0.074 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486