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 3g7g_1_D DATA FIRST_RESID 8 DATA SEQUENCE EMNYEEVFSI TITVDKPILI GQDDIVGRRQ LIPIISGKVS GNNFNGKVLP DATA SEQUENCE GGIDSQIVRP DGKCELSARY AIRLDDGAAI YIENNGIRTV PDEYIEAVKS DATA SEQUENCE GEFVDPNAYY FRTIPTFETY SPKYKWMMNH IFVCCASRXX XNVLLKFYKI DATA SEQUENCE S 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.604 176.600 0.007 0.000 1.382 8 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.701 29.700 0.001 0.000 0.812 9 M N 2.590 122.204 119.600 0.023 0.000 2.143 9 M HA 0.246 4.725 4.480 -0.001 0.000 0.348 9 M C -0.902 175.426 176.300 0.047 0.000 1.375 9 M CA -0.038 55.290 55.300 0.046 0.000 1.124 9 M CB 0.266 32.909 32.600 0.070 0.000 1.669 9 M HN -0.234 nan 8.290 nan 0.000 0.469 10 N N 4.789 123.501 118.700 0.019 0.000 2.456 10 N HA 0.573 5.313 4.740 -0.001 0.000 0.296 10 N C -1.510 174.022 175.510 0.038 0.000 1.102 10 N CA -0.176 52.838 53.050 -0.059 0.000 0.924 10 N CB 1.262 39.707 38.487 -0.070 0.000 1.186 10 N HN 0.649 nan 8.380 nan 0.000 0.492 11 Y N -2.339 117.957 120.300 -0.006 0.000 2.638 11 Y HA 0.614 5.163 4.550 -0.001 0.000 0.335 11 Y C -1.378 174.557 175.900 0.059 0.000 1.155 11 Y CA -1.185 56.926 58.100 0.019 0.000 1.046 11 Y CB 1.182 39.646 38.460 0.008 0.000 1.303 11 Y HN 0.384 nan 8.280 nan 0.000 0.460 12 E N 0.807 121.208 120.200 0.334 0.000 2.256 12 E HA 0.237 4.587 4.350 -0.001 0.000 0.268 12 E C -1.630 175.185 176.600 0.357 0.000 0.877 12 E CA -1.085 55.463 56.400 0.246 0.000 0.757 12 E CB 2.891 32.631 29.700 0.067 0.000 1.183 12 E HN 0.692 nan 8.360 nan 0.000 0.418 13 E N 2.443 122.837 120.200 0.324 0.000 2.299 13 E HA 0.038 4.388 4.350 -0.001 0.000 0.272 13 E C 0.633 177.230 176.600 -0.006 0.000 1.043 13 E CA -0.152 56.239 56.400 -0.015 0.000 0.895 13 E CB 0.814 30.462 29.700 -0.087 0.000 1.011 13 E HN 0.523 nan 8.360 nan 0.000 0.432 14 V N 2.887 122.782 119.914 -0.032 0.000 2.788 14 V HA 0.319 4.439 4.120 -0.001 0.000 0.241 14 V C 0.266 176.412 176.094 0.086 0.000 1.083 14 V CA 0.525 62.870 62.300 0.076 0.000 1.103 14 V CB -0.591 31.394 31.823 0.271 0.000 0.800 14 V HN 0.587 nan 8.190 nan 0.000 0.476 15 F N -0.496 119.341 119.950 -0.189 0.000 2.817 15 F HA 0.858 5.385 4.527 -0.000 0.000 0.317 15 F C -0.834 174.973 175.800 0.012 0.000 1.168 15 F CA -0.355 57.560 58.000 -0.141 0.000 0.911 15 F CB 0.840 39.646 39.000 -0.322 0.000 1.337 15 F HN 0.077 nan 8.300 nan 0.000 0.464 16 S N 0.548 116.368 115.700 0.201 0.000 2.632 16 S HA 0.901 5.370 4.470 -0.001 0.000 0.289 16 S C -1.279 173.523 174.600 0.337 0.000 1.115 16 S CA -0.825 57.476 58.200 0.167 0.000 0.889 16 S CB 2.206 65.444 63.200 0.064 0.000 1.116 16 S HN 0.771 nan 8.310 nan 0.000 0.486 17 I N 0.977 121.727 120.570 0.299 0.000 2.569 17 I HA 0.377 4.547 4.170 -0.001 0.000 0.290 17 I C -0.885 175.318 176.117 0.143 0.000 1.088 17 I CA -0.566 60.897 61.300 0.272 0.000 1.047 17 I CB 2.585 40.814 38.000 0.383 0.000 1.237 17 I HN 0.583 nan 8.210 nan 0.000 0.421 18 T N 6.667 121.280 114.554 0.098 0.000 2.756 18 T HA 0.574 4.924 4.350 -0.001 0.000 0.290 18 T C -0.128 174.591 174.700 0.031 0.000 0.985 18 T CA -0.249 61.880 62.100 0.049 0.000 0.955 18 T CB 0.688 69.581 68.868 0.041 0.000 0.930 18 T HN 0.268 nan 8.240 nan 0.000 0.451 19 I N 2.915 123.487 120.570 0.003 0.000 2.377 19 I HA 0.316 4.486 4.170 -0.001 0.000 0.293 19 I C 0.374 176.476 176.117 -0.025 0.000 0.987 19 I CA -0.686 60.596 61.300 -0.030 0.000 1.185 19 I CB 1.870 39.818 38.000 -0.087 0.000 1.341 19 I HN 0.460 nan 8.210 nan 0.000 0.455 20 T N 5.946 120.486 114.554 -0.024 0.000 2.795 20 T HA 0.469 4.818 4.350 -0.001 0.000 0.282 20 T C -0.223 174.460 174.700 -0.028 0.000 0.980 20 T CA -0.497 61.592 62.100 -0.017 0.000 1.012 20 T CB 1.476 70.340 68.868 -0.007 0.000 0.936 20 T HN 0.426 nan 8.240 nan 0.000 0.457 21 V N 0.664 120.564 119.914 -0.023 0.000 2.715 21 V HA 0.657 4.777 4.120 -0.001 0.000 0.310 21 V C -0.093 175.993 176.094 -0.013 0.000 1.054 21 V CA -1.071 61.213 62.300 -0.026 0.000 0.928 21 V CB 2.001 33.806 31.823 -0.029 0.000 1.007 21 V HN 0.665 nan 8.190 nan 0.000 0.437 22 D N 1.344 121.737 120.400 -0.011 0.000 2.414 22 D HA 0.269 4.909 4.640 -0.001 0.000 0.251 22 D C -0.074 176.225 176.300 -0.003 0.000 1.252 22 D CA -0.389 53.608 54.000 -0.004 0.000 0.999 22 D CB 1.380 42.178 40.800 -0.002 0.000 1.093 22 D HN 0.667 nan 8.370 nan 0.000 0.515 23 K N 0.580 120.980 120.400 0.001 0.000 2.414 23 K HA 0.203 4.522 4.320 -0.001 0.000 0.272 23 K C -2.216 174.385 176.600 0.001 0.000 0.993 23 K CA -0.774 55.515 56.287 0.003 0.000 0.964 23 K CB 0.107 32.610 32.500 0.006 0.000 0.925 23 K HN 0.151 nan 8.250 nan 0.000 0.487 24 P HA 0.091 nan 4.420 nan 0.000 0.269 24 P C -0.578 176.723 177.300 0.002 0.000 1.209 24 P CA 0.172 63.271 63.100 -0.002 0.000 0.776 24 P CB 0.377 32.075 31.700 -0.004 0.000 0.876 25 I N 3.048 123.619 120.570 0.003 0.000 2.282 25 I HA 0.099 4.268 4.170 -0.001 0.000 0.290 25 I C 0.303 176.423 176.117 0.004 0.000 1.090 25 I CA -0.894 60.409 61.300 0.005 0.000 1.231 25 I CB 0.281 38.285 38.000 0.007 0.000 1.434 25 I HN 0.179 nan 8.210 nan 0.000 0.487 26 L N 7.870 129.096 121.223 0.004 0.000 2.477 26 L HA 0.097 4.437 4.340 -0.001 0.000 0.272 26 L C 0.787 177.660 176.870 0.005 0.000 1.157 26 L CA 0.787 55.630 54.840 0.004 0.000 0.889 26 L CB 0.286 42.347 42.059 0.005 0.000 1.158 26 L HN 0.440 nan 8.230 nan 0.000 0.473 27 I N 3.583 124.156 120.570 0.005 0.000 2.522 27 I HA 0.377 4.547 4.170 -0.001 0.000 0.240 27 I C 1.132 177.252 176.117 0.005 0.000 1.078 27 I CA 0.946 62.250 61.300 0.006 0.000 1.422 27 I CB -1.436 36.568 38.000 0.007 0.000 1.188 27 I HN 0.667 nan 8.210 nan 0.000 0.442 28 G N 0.133 108.936 108.800 0.005 0.000 2.523 28 G HA2 0.503 4.463 3.960 -0.001 0.000 0.291 28 G HA3 0.503 4.463 3.960 -0.001 0.000 0.291 28 G C -1.681 173.222 174.900 0.004 0.000 1.450 28 G CA -0.372 44.731 45.100 0.004 0.000 0.790 28 G HN 0.166 nan 8.290 nan 0.000 0.496 29 Q N -0.386 119.416 119.800 0.004 0.000 2.418 29 Q HA 0.577 4.917 4.340 -0.001 0.000 0.282 29 Q C -1.933 174.069 176.000 0.003 0.000 1.044 29 Q CA -0.741 55.064 55.803 0.003 0.000 0.813 29 Q CB 2.830 31.570 28.738 0.003 0.000 1.428 29 Q HN 0.799 nan 8.270 nan 0.000 0.402 30 D N 0.394 120.796 120.400 0.003 0.000 2.677 30 D HA 0.213 4.852 4.640 -0.001 0.000 0.298 30 D C -0.654 175.647 176.300 0.002 0.000 1.250 30 D CA -0.400 53.602 54.000 0.002 0.000 0.888 30 D CB 0.564 41.366 40.800 0.002 0.000 1.397 30 D HN 0.438 nan 8.370 nan 0.000 0.461 31 D N -0.913 119.488 120.400 0.001 0.000 2.328 31 D HA 0.206 4.846 4.640 -0.001 0.000 0.226 31 D C 1.128 177.429 176.300 0.001 0.000 1.066 31 D CA 0.335 54.336 54.000 0.001 0.000 0.861 31 D CB 0.179 40.979 40.800 0.000 0.000 0.912 31 D HN 0.424 nan 8.370 nan 0.000 0.521 32 I N -1.519 119.051 120.570 0.001 0.000 3.443 32 I HA -0.020 4.150 4.170 -0.001 0.000 0.277 32 I C 2.255 178.373 176.117 0.002 0.000 1.169 32 I CA 0.024 61.324 61.300 0.001 0.000 1.419 32 I CB -0.788 37.213 38.000 0.001 0.000 1.331 32 I HN -0.108 nan 8.210 nan 0.000 0.458 33 V N -0.378 119.538 119.914 0.002 0.000 2.649 33 V HA 0.633 4.752 4.120 -0.001 0.000 0.248 33 V C 1.225 177.320 176.094 0.003 0.000 1.054 33 V CA 0.782 63.084 62.300 0.003 0.000 1.073 33 V CB -1.129 30.696 31.823 0.004 0.000 0.699 33 V HN 0.803 nan 8.190 nan 0.000 0.463 34 G N 0.586 109.388 108.800 0.002 0.000 2.472 34 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.205 34 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.205 34 G C -0.306 174.595 174.900 0.002 0.000 1.270 34 G CA -0.087 45.014 45.100 0.002 0.000 0.974 34 G HN 0.837 nan 8.290 nan 0.000 0.542 35 R N 0.260 120.760 120.500 0.000 0.000 2.246 35 R HA 0.649 4.989 4.340 -0.001 0.000 0.332 35 R C 0.083 176.383 176.300 -0.001 0.000 0.974 35 R CA -0.742 55.358 56.100 0.000 0.000 0.837 35 R CB 0.749 31.048 30.300 -0.000 0.000 1.145 35 R HN 0.622 nan 8.270 nan 0.000 0.467 36 R N 3.361 123.861 120.500 0.001 0.000 2.254 36 R HA 0.184 4.524 4.340 -0.001 0.000 0.318 36 R C -1.175 175.126 176.300 0.001 0.000 1.031 36 R CA -0.089 56.012 56.100 0.002 0.000 0.905 36 R CB 0.861 31.164 30.300 0.005 0.000 1.050 36 R HN 0.770 nan 8.270 nan 0.000 0.456 37 Q N 4.092 123.891 119.800 -0.000 0.000 2.416 37 Q HA 0.429 4.769 4.340 -0.001 0.000 0.281 37 Q C -1.406 174.595 176.000 0.002 0.000 1.067 37 Q CA -1.005 54.798 55.803 0.000 0.000 0.809 37 Q CB 1.801 30.537 28.738 -0.004 0.000 1.418 37 Q HN 0.445 nan 8.270 nan 0.000 0.411 38 L N 2.332 123.558 121.223 0.005 0.000 2.296 38 L HA 0.540 4.880 4.340 -0.001 0.000 0.286 38 L C -0.550 176.323 176.870 0.005 0.000 1.023 38 L CA -1.041 53.804 54.840 0.010 0.000 0.812 38 L CB 1.420 43.487 42.059 0.015 0.000 1.223 38 L HN 0.572 nan 8.230 nan 0.000 0.421 39 I N 4.311 124.883 120.570 0.004 0.000 2.354 39 I HA 0.357 4.527 4.170 -0.001 0.000 0.286 39 I C -2.334 173.781 176.117 -0.003 0.000 1.007 39 I CA -2.192 59.106 61.300 -0.004 0.000 1.167 39 I CB 1.303 39.295 38.000 -0.013 0.000 1.320 39 I HN 0.227 nan 8.210 nan 0.000 0.458 40 P HA 0.356 nan 4.420 nan 0.000 0.279 40 P C -0.355 176.934 177.300 -0.019 0.000 1.239 40 P CA -0.263 62.835 63.100 -0.002 0.000 0.789 40 P CB 0.935 32.637 31.700 0.003 0.000 0.933 41 I N 3.908 124.460 120.570 -0.030 0.000 2.304 41 I HA 0.128 4.297 4.170 -0.001 0.000 0.291 41 I C 1.228 177.325 176.117 -0.033 0.000 1.018 41 I CA -0.466 60.797 61.300 -0.062 0.000 1.260 41 I CB 0.867 38.785 38.000 -0.138 0.000 1.390 41 I HN 0.260 nan 8.210 nan 0.000 0.475 42 I N 3.514 124.067 120.570 -0.027 0.000 2.339 42 I HA -0.017 4.152 4.170 -0.001 0.000 0.245 42 I C 1.160 177.271 176.117 -0.010 0.000 1.096 42 I CA 1.037 62.330 61.300 -0.012 0.000 1.408 42 I CB -0.947 37.048 38.000 -0.008 0.000 1.092 42 I HN 0.723 nan 8.210 nan 0.000 0.423 43 S N -1.305 114.385 115.700 -0.017 0.000 2.636 43 S HA 0.791 5.261 4.470 -0.001 0.000 0.268 43 S C -0.501 174.091 174.600 -0.013 0.000 1.159 43 S CA -0.110 58.085 58.200 -0.008 0.000 0.815 43 S CB 1.802 65.001 63.200 -0.001 0.000 1.130 43 S HN 0.494 nan 8.310 nan 0.000 0.471 44 G N 0.034 108.837 108.800 0.005 0.000 2.596 44 G HA2 0.511 4.471 3.960 -0.001 0.000 0.296 44 G HA3 0.511 4.471 3.960 -0.001 0.000 0.296 44 G C -2.149 172.774 174.900 0.038 0.000 1.513 44 G CA -0.787 44.324 45.100 0.018 0.000 0.851 44 G HN 0.748 nan 8.290 nan 0.000 0.548 45 K N 1.103 121.534 120.400 0.052 0.000 2.323 45 K HA 0.690 5.010 4.320 -0.001 0.000 0.259 45 K C -0.803 175.856 176.600 0.099 0.000 0.947 45 K CA -0.649 55.672 56.287 0.058 0.000 0.819 45 K CB 2.034 34.562 32.500 0.045 0.000 1.109 45 K HN 0.303 nan 8.250 nan 0.000 0.429 46 V N 3.816 123.789 119.914 0.097 0.000 2.394 46 V HA 0.419 4.539 4.120 -0.001 0.000 0.282 46 V C -0.630 175.557 176.094 0.155 0.000 1.031 46 V CA -0.498 61.897 62.300 0.158 0.000 0.881 46 V CB 1.087 32.958 31.823 0.080 0.000 0.982 46 V HN 0.952 nan 8.190 nan 0.000 0.451 47 S N 2.567 118.403 115.700 0.227 0.000 2.564 47 S HA 1.002 5.471 4.470 -0.001 0.000 0.274 47 S C -0.317 174.437 174.600 0.256 0.000 1.124 47 S CA -0.353 57.965 58.200 0.196 0.000 0.869 47 S CB 2.263 65.538 63.200 0.126 0.000 1.105 47 S HN 1.518 nan 8.310 nan 0.000 0.472 48 G N 0.981 109.918 108.800 0.229 0.000 2.361 48 G HA2 0.226 4.186 3.960 -0.001 0.000 0.299 48 G HA3 0.226 4.186 3.960 -0.001 0.000 0.299 48 G C -1.579 173.446 174.900 0.209 0.000 1.544 48 G CA -1.118 44.118 45.100 0.227 0.000 0.860 48 G HN 0.828 nan 8.290 nan 0.000 0.610 49 N N 0.600 119.393 118.700 0.155 0.000 2.301 49 N HA -0.079 4.660 4.740 -0.001 0.000 0.267 49 N C 0.748 176.366 175.510 0.179 0.000 1.304 49 N CA 1.084 54.211 53.050 0.129 0.000 0.851 49 N CB -0.216 38.322 38.487 0.085 0.000 1.070 49 N HN 0.651 nan 8.380 nan 0.000 0.483 50 N N 2.099 120.884 118.700 0.142 0.000 2.702 50 N HA -0.264 4.476 4.740 -0.001 0.000 0.255 50 N C -1.331 174.323 175.510 0.240 0.000 0.983 50 N CA 0.448 53.583 53.050 0.142 0.000 0.768 50 N CB -0.978 37.575 38.487 0.110 0.000 0.918 50 N HN 0.438 nan 8.380 nan 0.000 0.540 51 F N 0.879 120.852 119.950 0.038 0.000 3.228 51 F HA 0.321 4.848 4.527 -0.000 0.000 0.390 51 F C -1.269 174.499 175.800 -0.053 0.000 1.235 51 F CA -0.734 57.255 58.000 -0.019 0.000 1.236 51 F CB 0.704 39.701 39.000 -0.005 0.000 1.855 51 F HN -0.071 nan 8.300 nan 0.000 0.647 52 N N 2.619 121.260 118.700 -0.099 0.000 2.295 52 N HA 0.819 5.558 4.740 -0.001 0.000 0.293 52 N C -0.229 175.192 175.510 -0.149 0.000 1.040 52 N CA -0.379 52.639 53.050 -0.054 0.000 0.840 52 N CB 2.307 40.787 38.487 -0.011 0.000 1.468 52 N HN 0.721 nan 8.380 nan 0.000 0.478 53 G N 0.652 109.392 108.800 -0.101 0.000 2.450 53 G HA2 0.424 4.383 3.960 -0.001 0.000 0.273 53 G HA3 0.424 4.383 3.960 -0.001 0.000 0.273 53 G C -1.789 173.079 174.900 -0.053 0.000 1.221 53 G CA -0.675 44.355 45.100 -0.116 0.000 0.900 53 G HN 0.579 nan 8.290 nan 0.000 0.483 54 K N -1.044 119.323 120.400 -0.054 0.000 2.512 54 K HA 0.759 5.079 4.320 -0.001 0.000 0.263 54 K C -1.088 175.518 176.600 0.010 0.000 0.966 54 K CA -0.903 55.377 56.287 -0.010 0.000 0.851 54 K CB 2.356 34.849 32.500 -0.012 0.000 1.395 54 K HN 0.390 nan 8.250 nan 0.000 0.440 55 V N 2.909 122.850 119.914 0.046 0.000 2.614 55 V HA 0.137 4.257 4.120 -0.001 0.000 0.291 55 V C 0.438 176.567 176.094 0.058 0.000 1.049 55 V CA -0.504 61.848 62.300 0.086 0.000 1.038 55 V CB 0.456 32.328 31.823 0.081 0.000 0.980 55 V HN 0.564 nan 8.190 nan 0.000 0.481 56 L N 5.642 126.911 121.223 0.078 0.000 2.454 56 L HA 0.422 4.762 4.340 -0.001 0.000 0.256 56 L C -1.923 174.984 176.870 0.062 0.000 1.136 56 L CA -1.702 53.170 54.840 0.054 0.000 0.804 56 L CB 0.617 42.706 42.059 0.050 0.000 1.181 56 L HN 0.464 nan 8.230 nan 0.000 0.469 57 P HA 0.171 nan 4.420 nan 0.000 0.270 57 P C 0.414 177.751 177.300 0.061 0.000 1.223 57 P CA 0.215 63.339 63.100 0.040 0.000 0.785 57 P CB 0.639 32.353 31.700 0.023 0.000 0.923 58 G N -0.506 108.330 108.800 0.060 0.000 2.184 58 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.206 58 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.206 58 G C 0.484 175.446 174.900 0.104 0.000 0.995 58 G CA -0.279 44.865 45.100 0.073 0.000 0.651 58 G HN 0.886 nan 8.290 nan 0.000 0.511 59 G N 0.117 108.982 108.800 0.108 0.000 2.370 59 G HA2 0.588 4.547 3.960 -0.001 0.000 0.272 59 G HA3 0.588 4.547 3.960 -0.001 0.000 0.272 59 G C -0.357 174.590 174.900 0.078 0.000 1.208 59 G CA -0.232 44.952 45.100 0.139 0.000 0.856 59 G HN 0.451 nan 8.290 nan 0.000 0.500 60 I N 2.049 122.681 120.570 0.103 0.000 2.607 60 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 60 I C -1.369 174.794 176.117 0.077 0.000 1.129 60 I CA -0.855 60.484 61.300 0.066 0.000 1.042 60 I CB 2.257 40.296 38.000 0.065 0.000 1.242 60 I HN 0.381 nan 8.210 nan 0.000 0.421 61 D N 4.093 124.518 120.400 0.043 0.000 2.359 61 D HA 0.159 4.798 4.640 -0.001 0.000 0.230 61 D C -0.247 176.073 176.300 0.034 0.000 1.118 61 D CA 0.238 54.267 54.000 0.048 0.000 0.844 61 D CB 1.258 42.077 40.800 0.031 0.000 1.059 61 D HN 0.370 nan 8.370 nan 0.000 0.493 62 S N 3.518 119.241 115.700 0.039 0.000 2.465 62 S HA 0.293 4.763 4.470 -0.001 0.000 0.279 62 S C -0.469 174.141 174.600 0.018 0.000 1.201 62 S CA -0.528 57.688 58.200 0.027 0.000 1.053 62 S CB 0.331 63.550 63.200 0.032 0.000 0.953 62 S HN 0.402 nan 8.310 nan 0.000 0.488 63 Q N 3.284 123.088 119.800 0.006 0.000 2.375 63 Q HA 0.621 4.961 4.340 -0.001 0.000 0.271 63 Q C -1.204 174.791 176.000 -0.007 0.000 1.074 63 Q CA -0.719 55.080 55.803 -0.007 0.000 0.808 63 Q CB 2.710 31.433 28.738 -0.025 0.000 1.327 63 Q HN 0.737 nan 8.270 nan 0.000 0.441 64 I N 1.109 121.674 120.570 -0.009 0.000 2.512 64 I HA 0.291 4.460 4.170 -0.001 0.000 0.287 64 I C -1.439 174.671 176.117 -0.011 0.000 1.069 64 I CA -0.862 60.434 61.300 -0.007 0.000 1.056 64 I CB 1.739 39.739 38.000 0.001 0.000 1.229 64 I HN 0.363 nan 8.210 nan 0.000 0.429 65 V N 7.787 127.695 119.914 -0.011 0.000 2.368 65 V HA 0.460 4.580 4.120 -0.001 0.000 0.266 65 V C 0.467 176.560 176.094 -0.003 0.000 1.045 65 V CA -0.709 61.586 62.300 -0.010 0.000 0.899 65 V CB 0.601 32.419 31.823 -0.009 0.000 1.006 65 V HN 0.614 nan 8.190 nan 0.000 0.470 66 R N 5.492 125.992 120.500 -0.001 0.000 2.679 66 R HA 0.217 4.557 4.340 -0.001 0.000 0.269 66 R C -1.521 174.780 176.300 0.001 0.000 1.076 66 R CA -2.206 53.895 56.100 0.001 0.000 1.160 66 R CB 0.139 30.440 30.300 0.003 0.000 1.054 66 R HN 0.327 nan 8.270 nan 0.000 0.507 67 P HA -0.168 nan 4.420 nan 0.000 0.217 67 P C 0.543 177.843 177.300 -0.000 0.000 1.148 67 P CA 1.399 64.499 63.100 0.000 0.000 0.828 67 P CB 0.128 31.828 31.700 -0.000 0.000 0.783 68 D N -1.824 118.576 120.400 -0.000 0.000 2.363 68 D HA 0.016 4.656 4.640 -0.001 0.000 0.226 68 D C 1.444 177.745 176.300 0.001 0.000 1.020 68 D CA 0.897 54.897 54.000 -0.001 0.000 0.892 68 D CB -0.759 40.040 40.800 -0.003 0.000 0.900 68 D HN 0.257 nan 8.370 nan 0.000 0.531 69 G N 0.599 109.402 108.800 0.004 0.000 2.213 69 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.226 69 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.226 69 G C 0.221 175.129 174.900 0.013 0.000 0.992 69 G CA 0.118 45.223 45.100 0.009 0.000 0.632 69 G HN 0.609 nan 8.290 nan 0.000 0.511 70 K N 0.734 121.140 120.400 0.011 0.000 2.379 70 K HA 0.450 4.770 4.320 -0.001 0.000 0.284 70 K C 0.200 176.803 176.600 0.006 0.000 1.044 70 K CA -0.095 56.202 56.287 0.016 0.000 0.974 70 K CB 0.377 32.887 32.500 0.016 0.000 0.962 70 K HN 0.284 nan 8.250 nan 0.000 0.474 71 C N 5.249 124.546 119.300 -0.005 0.000 2.285 71 C HA 0.307 4.766 4.460 -0.001 0.000 0.335 71 C C -0.560 174.417 174.990 -0.021 0.000 1.267 71 C CA -0.475 58.523 59.018 -0.033 0.000 1.762 71 C CB -0.412 27.272 27.740 -0.093 0.000 2.365 71 C HN 0.853 nan 8.230 nan 0.000 0.527 72 E N 4.943 125.137 120.200 -0.010 0.000 2.134 72 E HA 0.515 4.865 4.350 -0.001 0.000 0.278 72 E C -1.160 175.442 176.600 0.003 0.000 0.959 72 E CA -0.244 56.161 56.400 0.007 0.000 0.783 72 E CB 1.267 30.975 29.700 0.013 0.000 1.095 72 E HN 0.563 nan 8.360 nan 0.000 0.399 73 L N 2.050 123.284 121.223 0.018 0.000 2.329 73 L HA 0.447 4.786 4.340 -0.001 0.000 0.279 73 L C -0.114 176.780 176.870 0.041 0.000 1.014 73 L CA -0.439 54.419 54.840 0.029 0.000 0.814 73 L CB 1.997 44.091 42.059 0.058 0.000 1.257 73 L HN 0.327 nan 8.230 nan 0.000 0.424 74 S N 1.906 117.631 115.700 0.041 0.000 2.746 74 S HA 0.803 5.273 4.470 -0.001 0.000 0.273 74 S C -0.743 173.895 174.600 0.063 0.000 1.172 74 S CA -0.447 57.778 58.200 0.041 0.000 1.116 74 S CB 0.784 64.002 63.200 0.030 0.000 1.057 74 S HN 0.703 nan 8.310 nan 0.000 0.483 75 A N 4.810 127.686 122.820 0.093 0.000 2.301 75 A HA 0.797 5.116 4.320 -0.001 0.000 0.312 75 A C -0.142 177.531 177.584 0.148 0.000 1.182 75 A CA -0.713 51.428 52.037 0.173 0.000 0.826 75 A CB 0.641 19.825 19.000 0.307 0.000 1.134 75 A HN 0.817 nan 8.150 nan 0.000 0.501 76 R N 1.465 122.072 120.500 0.179 0.000 2.409 76 R HA 0.605 4.945 4.340 -0.001 0.000 0.313 76 R C -1.445 175.007 176.300 0.253 0.000 0.953 76 R CA -0.336 55.818 56.100 0.090 0.000 0.849 76 R CB 1.342 31.734 30.300 0.154 0.000 1.171 76 R HN 0.871 nan 8.270 nan 0.000 0.458 77 Y N -0.770 119.514 120.300 -0.026 0.000 2.750 77 Y HA 0.820 5.370 4.550 -0.001 0.000 0.335 77 Y C -1.785 174.153 175.900 0.064 0.000 1.252 77 Y CA -1.451 56.685 58.100 0.060 0.000 1.064 77 Y CB 1.110 39.598 38.460 0.046 0.000 1.321 77 Y HN 0.550 nan 8.280 nan 0.000 0.451 78 A N 1.445 124.407 122.820 0.236 0.000 2.515 78 A HA 0.883 5.202 4.320 -0.001 0.000 0.296 78 A C -1.332 176.335 177.584 0.138 0.000 1.094 78 A CA -0.657 51.466 52.037 0.145 0.000 0.718 78 A CB 1.521 20.645 19.000 0.206 0.000 1.307 78 A HN 1.258 nan 8.150 nan 0.000 0.408 79 I N -1.721 118.872 120.570 0.038 0.000 2.828 79 I HA 0.884 5.053 4.170 -0.001 0.000 0.302 79 I C -0.625 175.433 176.117 -0.098 0.000 1.101 79 I CA -1.005 60.286 61.300 -0.015 0.000 1.031 79 I CB 2.218 40.186 38.000 -0.053 0.000 1.231 79 I HN 0.701 nan 8.210 nan 0.000 0.427 80 R N 4.685 125.117 120.500 -0.114 0.000 2.439 80 R HA 0.691 5.031 4.340 -0.001 0.000 0.310 80 R C -1.564 174.612 176.300 -0.208 0.000 0.955 80 R CA -0.472 55.540 56.100 -0.148 0.000 0.853 80 R CB 1.471 31.717 30.300 -0.091 0.000 1.171 80 R HN 0.787 nan 8.270 nan 0.000 0.449 81 L N 2.895 123.938 121.223 -0.301 0.000 2.416 81 L HA 0.252 4.592 4.340 -0.001 0.000 0.262 81 L C 1.043 177.789 176.870 -0.207 0.000 1.093 81 L CA -0.655 53.978 54.840 -0.345 0.000 0.801 81 L CB 1.172 42.891 42.059 -0.567 0.000 1.191 81 L HN 0.830 nan 8.230 nan 0.000 0.459 82 D N -0.342 119.955 120.400 -0.171 0.000 2.263 82 D HA -0.220 4.420 4.640 -0.001 0.000 0.208 82 D C 0.966 177.221 176.300 -0.075 0.000 0.971 82 D CA 0.960 54.899 54.000 -0.100 0.000 0.867 82 D CB -0.346 40.408 40.800 -0.076 0.000 0.929 82 D HN 0.637 nan 8.370 nan 0.000 0.492 83 D N -1.000 119.354 120.400 -0.077 0.000 2.349 83 D HA 0.132 4.772 4.640 -0.001 0.000 0.224 83 D C 1.740 178.020 176.300 -0.033 0.000 1.029 83 D CA 0.669 54.649 54.000 -0.033 0.000 0.879 83 D CB -0.228 40.580 40.800 0.013 0.000 0.906 83 D HN 0.369 nan 8.370 nan 0.000 0.528 84 G N -0.480 108.279 108.800 -0.069 0.000 2.217 84 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.246 84 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.246 84 G C 0.551 175.406 174.900 -0.075 0.000 0.990 84 G CA 0.161 45.222 45.100 -0.063 0.000 0.627 84 G HN 0.846 nan 8.290 nan 0.000 0.522 85 A N 0.223 122.986 122.820 -0.095 0.000 2.462 85 A HA 0.816 5.136 4.320 -0.001 0.000 0.243 85 A C 0.758 178.214 177.584 -0.212 0.000 1.076 85 A CA 1.232 53.196 52.037 -0.123 0.000 0.773 85 A CB 0.601 19.499 19.000 -0.169 0.000 1.010 85 A HN 2.093 nan 8.150 nan 0.000 0.493 86 A N 1.453 124.216 122.820 -0.096 0.000 2.320 86 A HA 0.788 5.108 4.320 -0.001 0.000 0.334 86 A C -0.551 177.018 177.584 -0.026 0.000 1.147 86 A CA -0.517 51.486 52.037 -0.057 0.000 0.820 86 A CB 0.621 19.632 19.000 0.019 0.000 1.218 86 A HN 0.783 nan 8.150 nan 0.000 0.482 87 I N 0.887 121.418 120.570 -0.065 0.000 2.534 87 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 87 I C -1.294 174.865 176.117 0.071 0.000 1.077 87 I CA -0.326 60.929 61.300 -0.075 0.000 1.051 87 I CB 1.969 39.788 38.000 -0.302 0.000 1.234 87 I HN 0.695 nan 8.210 nan 0.000 0.425 88 Y N 7.467 127.777 120.300 0.016 0.000 2.320 88 Y HA 0.719 5.268 4.550 -0.001 0.000 0.334 88 Y C -0.883 174.985 175.900 -0.054 0.000 1.055 88 Y CA -0.787 57.314 58.100 0.002 0.000 1.143 88 Y CB 0.929 39.440 38.460 0.084 0.000 1.193 88 Y HN 0.379 nan 8.280 nan 0.000 0.477 89 I N 6.231 126.293 120.570 -0.847 0.000 2.436 89 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 89 I C -0.810 174.738 176.117 -0.948 0.000 1.010 89 I CA -0.762 60.067 61.300 -0.785 0.000 1.098 89 I CB 1.896 39.412 38.000 -0.806 0.000 1.266 89 I HN 0.597 nan 8.210 nan 0.000 0.434 90 E N 5.633 125.426 120.200 -0.679 0.000 2.129 90 E HA 0.275 4.624 4.350 -0.001 0.000 0.268 90 E C -1.093 175.335 176.600 -0.288 0.000 0.900 90 E CA -0.612 55.543 56.400 -0.410 0.000 0.755 90 E CB 1.175 30.720 29.700 -0.258 0.000 1.117 90 E HN 0.415 nan 8.360 nan 0.000 0.410 91 N N 3.753 122.359 118.700 -0.157 0.000 2.476 91 N HA 0.265 5.004 4.740 -0.001 0.000 0.257 91 N C -1.799 173.699 175.510 -0.021 0.000 0.970 91 N CA -0.487 52.516 53.050 -0.079 0.000 0.938 91 N CB 0.801 39.313 38.487 0.042 0.000 1.144 91 N HN 0.442 nan 8.380 nan 0.000 0.500 92 N N 1.308 119.986 118.700 -0.036 0.000 2.372 92 N HA 0.763 5.503 4.740 -0.001 0.000 0.285 92 N C -0.162 175.354 175.510 0.011 0.000 1.008 92 N CA -0.672 52.377 53.050 -0.002 0.000 0.880 92 N CB 1.983 40.464 38.487 -0.009 0.000 1.239 92 N HN 0.553 nan 8.380 nan 0.000 0.484 93 G N 0.745 109.571 108.800 0.042 0.000 2.578 93 G HA2 0.597 4.557 3.960 -0.001 0.000 0.302 93 G HA3 0.597 4.557 3.960 -0.001 0.000 0.302 93 G C -1.631 173.322 174.900 0.088 0.000 1.243 93 G CA -0.658 44.479 45.100 0.063 0.000 0.843 93 G HN 0.542 nan 8.290 nan 0.000 0.486 94 I N -2.550 118.096 120.570 0.127 0.000 2.828 94 I HA 0.921 5.091 4.170 -0.001 0.000 0.302 94 I C -0.762 175.441 176.117 0.143 0.000 1.101 94 I CA -1.283 60.090 61.300 0.122 0.000 1.031 94 I CB 2.691 40.779 38.000 0.148 0.000 1.231 94 I HN 0.573 nan 8.210 nan 0.000 0.427 95 R N 2.759 123.273 120.500 0.025 0.000 2.502 95 R HA 0.638 4.978 4.340 -0.001 0.000 0.298 95 R C -1.199 175.143 176.300 0.070 0.000 1.018 95 R CA -0.158 55.907 56.100 -0.058 0.000 0.899 95 R CB 1.757 31.713 30.300 -0.572 0.000 1.181 95 R HN 1.014 nan 8.270 nan 0.000 0.444 96 T N 0.129 114.804 114.554 0.202 0.000 2.930 96 T HA 0.726 5.075 4.350 -0.001 0.000 0.290 96 T C -0.186 174.594 174.700 0.133 0.000 1.052 96 T CA -0.638 61.551 62.100 0.148 0.000 1.017 96 T CB 1.824 70.756 68.868 0.107 0.000 1.137 96 T HN 0.362 nan 8.240 nan 0.000 0.511 97 V N -2.119 117.809 119.914 0.023 0.000 3.007 97 V HA 0.819 4.938 4.120 -0.001 0.000 0.311 97 V C -3.043 173.060 176.094 0.015 0.000 1.120 97 V CA -2.740 59.509 62.300 -0.085 0.000 0.980 97 V CB 0.846 32.525 31.823 -0.241 0.000 1.033 97 V HN 0.826 nan 8.190 nan 0.000 0.429 98 P HA 0.171 nan 4.420 nan 0.000 0.269 98 P C 0.369 177.726 177.300 0.095 0.000 1.217 98 P CA 0.041 63.208 63.100 0.111 0.000 0.783 98 P CB 0.418 32.231 31.700 0.189 0.000 0.898 99 D N 1.038 121.450 120.400 0.019 0.000 2.149 99 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 99 D C 1.562 177.824 176.300 -0.064 0.000 0.990 99 D CA 1.300 55.290 54.000 -0.018 0.000 0.839 99 D CB -0.049 40.733 40.800 -0.030 0.000 0.948 99 D HN 0.672 nan 8.370 nan 0.000 0.460 100 E N 0.187 120.300 120.200 -0.146 0.000 2.265 100 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 100 E C 1.116 177.467 176.600 -0.414 0.000 0.996 100 E CA 0.927 57.139 56.400 -0.313 0.000 0.832 100 E CB -0.369 29.055 29.700 -0.460 0.000 0.756 100 E HN 0.433 nan 8.360 nan 0.000 0.491 101 Y N 0.418 120.663 120.300 -0.092 0.000 2.462 101 Y HA 0.286 4.835 4.550 -0.001 0.000 0.261 101 Y C 2.008 177.847 175.900 -0.102 0.000 1.146 101 Y CA -0.327 57.700 58.100 -0.122 0.000 1.283 101 Y CB 0.145 38.482 38.460 -0.205 0.000 1.090 101 Y HN -0.041 nan 8.280 nan 0.000 0.526 102 I N 0.109 120.704 120.570 0.040 0.000 2.163 102 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 102 I C 2.089 178.212 176.117 0.010 0.000 1.085 102 I CA 1.392 62.703 61.300 0.019 0.000 1.347 102 I CB -0.130 37.872 38.000 0.004 0.000 1.044 102 I HN 0.229 nan 8.210 nan 0.000 0.408 103 E N 0.896 121.094 120.200 -0.004 0.000 2.110 103 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 103 E C 2.305 178.911 176.600 0.011 0.000 0.988 103 E CA 1.423 57.822 56.400 -0.002 0.000 0.804 103 E CB -0.263 29.430 29.700 -0.013 0.000 0.745 103 E HN 0.527 nan 8.360 nan 0.000 0.458 104 A N 0.968 123.799 122.820 0.019 0.000 1.930 104 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 104 A C 2.585 180.189 177.584 0.033 0.000 1.175 104 A CA 1.241 53.299 52.037 0.035 0.000 0.627 104 A CB -0.558 18.476 19.000 0.057 0.000 0.815 104 A HN 0.137 nan 8.150 nan 0.000 0.443 105 V N 0.041 119.972 119.914 0.029 0.000 2.515 105 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 105 V C 2.340 178.450 176.094 0.026 0.000 1.058 105 V CA 2.159 64.478 62.300 0.032 0.000 1.064 105 V CB -0.529 31.315 31.823 0.035 0.000 0.675 105 V HN 0.518 nan 8.190 nan 0.000 0.461 106 K N -0.587 119.825 120.400 0.019 0.000 2.243 106 K HA -0.000 4.320 4.320 -0.001 0.000 0.201 106 K C 2.291 178.900 176.600 0.015 0.000 1.051 106 K CA 1.063 57.358 56.287 0.013 0.000 0.970 106 K CB 0.046 32.552 32.500 0.009 0.000 0.755 106 K HN 0.407 nan 8.250 nan 0.000 0.465 107 S N -0.590 115.122 115.700 0.020 0.000 2.303 107 S HA 0.056 4.526 4.470 -0.001 0.000 0.207 107 S C 1.349 175.966 174.600 0.028 0.000 1.025 107 S CA 1.126 59.340 58.200 0.023 0.000 0.953 107 S CB 0.204 63.421 63.200 0.028 0.000 0.932 107 S HN 0.512 nan 8.310 nan 0.000 0.472 108 G N 1.238 110.060 108.800 0.037 0.000 2.173 108 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.142 108 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.142 108 G C -0.408 174.533 174.900 0.068 0.000 1.019 108 G CA -0.476 44.652 45.100 0.046 0.000 0.699 108 G HN 0.427 nan 8.290 nan 0.000 0.495 109 E N -0.337 119.906 120.200 0.072 0.000 2.404 109 E HA 0.373 4.722 4.350 -0.001 0.000 0.261 109 E C 0.311 176.996 176.600 0.142 0.000 1.074 109 E CA -0.722 55.743 56.400 0.109 0.000 0.917 109 E CB 0.806 30.563 29.700 0.095 0.000 0.965 109 E HN 0.284 nan 8.360 nan 0.000 0.433 110 F N 2.428 122.409 119.950 0.051 0.000 2.623 110 F HA 0.025 4.552 4.527 -0.000 0.000 0.383 110 F C -0.598 175.243 175.800 0.068 0.000 1.077 110 F CA 0.143 58.178 58.000 0.059 0.000 1.268 110 F CB 0.377 39.406 39.000 0.049 0.000 1.053 110 F HN 0.013 nan 8.300 nan 0.000 0.571 111 V N 5.808 125.197 119.914 -0.874 0.000 2.656 111 V HA 0.156 4.275 4.120 -0.001 0.000 0.307 111 V C -0.677 174.642 176.094 -1.292 0.000 1.051 111 V CA -1.116 60.664 62.300 -0.867 0.000 0.893 111 V CB 1.731 33.225 31.823 -0.548 0.000 0.999 111 V HN 0.728 nan 8.190 nan 0.000 0.426 112 D N 7.103 126.951 120.400 -0.920 0.000 2.472 112 D HA 0.059 4.699 4.640 -0.001 0.000 0.248 112 D C -1.138 174.974 176.300 -0.314 0.000 1.174 112 D CA -1.318 52.406 54.000 -0.460 0.000 0.883 112 D CB 1.540 42.224 40.800 -0.194 0.000 1.149 112 D HN 0.246 nan 8.370 nan 0.000 0.488 113 P HA -0.170 nan 4.420 nan 0.000 0.220 113 P C 0.357 177.722 177.300 0.108 0.000 1.144 113 P CA 1.193 64.382 63.100 0.148 0.000 0.800 113 P CB 0.081 31.861 31.700 0.133 0.000 0.772 114 N N -0.585 118.111 118.700 -0.007 0.000 2.467 114 N HA 0.067 4.807 4.740 -0.001 0.000 0.184 114 N C 1.712 177.161 175.510 -0.102 0.000 1.106 114 N CA 0.345 53.386 53.050 -0.015 0.000 0.892 114 N CB -0.158 38.329 38.487 0.000 0.000 0.969 114 N HN 0.087 nan 8.380 nan 0.000 0.454 115 A N 0.212 122.848 122.820 -0.308 0.000 2.014 115 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 115 A C 0.117 177.500 177.584 -0.335 0.000 1.163 115 A CA 0.695 52.425 52.037 -0.512 0.000 0.652 115 A CB -0.322 17.938 19.000 -1.232 0.000 0.808 115 A HN 0.216 nan 8.150 nan 0.000 0.449 116 Y N -1.361 118.854 120.300 -0.141 0.000 2.425 116 Y HA 0.292 4.841 4.550 -0.001 0.000 0.331 116 Y C 0.035 175.978 175.900 0.072 0.000 1.157 116 Y CA -0.087 57.986 58.100 -0.045 0.000 1.372 116 Y CB 0.065 38.501 38.460 -0.040 0.000 1.253 116 Y HN 0.306 nan 8.280 nan 0.000 0.536 117 Y N 5.496 125.895 120.300 0.164 0.000 2.367 117 Y HA 0.356 4.906 4.550 -0.000 0.000 0.342 117 Y C -1.326 174.714 175.900 0.232 0.000 0.979 117 Y CA -1.351 56.834 58.100 0.142 0.000 1.161 117 Y CB 0.227 38.732 38.460 0.075 0.000 1.155 117 Y HN 0.585 nan 8.280 nan 0.000 0.503 118 F N 8.282 128.005 119.950 -0.378 0.000 2.902 118 F HA 0.543 5.070 4.527 -0.001 0.000 0.368 118 F C -1.332 174.215 175.800 -0.421 0.000 1.202 118 F CA -0.882 56.935 58.000 -0.305 0.000 1.109 118 F CB 0.319 39.194 39.000 -0.208 0.000 1.418 118 F HN 0.438 nan 8.300 nan 0.000 0.527 119 R N 2.847 123.228 120.500 -0.199 0.000 2.673 119 R HA 0.566 4.906 4.340 -0.001 0.000 0.281 119 R C -0.740 175.495 176.300 -0.108 0.000 0.991 119 R CA -0.582 55.340 56.100 -0.297 0.000 0.896 119 R CB 2.117 32.164 30.300 -0.421 0.000 1.201 119 R HN 0.693 nan 8.270 nan 0.000 0.457 120 T N -1.664 112.797 114.554 -0.155 0.000 2.843 120 T HA 0.607 4.956 4.350 -0.001 0.000 0.302 120 T C -0.700 173.941 174.700 -0.099 0.000 1.232 120 T CA -0.771 61.273 62.100 -0.094 0.000 1.009 120 T CB 1.445 70.253 68.868 -0.100 0.000 1.254 120 T HN 0.243 nan 8.240 nan 0.000 0.504 121 I N 2.966 123.500 120.570 -0.061 0.000 2.420 121 I HA 0.421 4.591 4.170 -0.001 0.000 0.282 121 I C -2.532 173.530 176.117 -0.092 0.000 1.019 121 I CA -2.666 58.608 61.300 -0.043 0.000 1.130 121 I CB 1.357 39.352 38.000 -0.008 0.000 1.262 121 I HN 0.517 nan 8.210 nan 0.000 0.454 122 P HA 0.285 nan 4.420 nan 0.000 0.284 122 P C -0.472 176.521 177.300 -0.512 0.000 1.253 122 P CA -0.190 62.700 63.100 -0.351 0.000 0.800 122 P CB 1.350 32.838 31.700 -0.353 0.000 0.961 123 T N 3.572 117.785 114.554 -0.568 0.000 2.797 123 T HA 0.552 4.902 4.350 -0.001 0.000 0.279 123 T C -0.445 173.841 174.700 -0.690 0.000 0.991 123 T CA 0.042 61.855 62.100 -0.478 0.000 0.979 123 T CB 0.139 68.877 68.868 -0.216 0.000 0.943 123 T HN 0.117 nan 8.240 nan 0.000 0.444 124 F N 1.597 121.432 119.950 -0.192 0.000 2.492 124 F HA 0.554 5.081 4.527 -0.000 0.000 0.327 124 F C 0.620 176.317 175.800 -0.171 0.000 1.079 124 F CA -1.266 56.583 58.000 -0.251 0.000 0.967 124 F CB 1.560 40.340 39.000 -0.367 0.000 1.169 124 F HN 0.445 nan 8.300 nan 0.000 0.472 125 E N 1.214 121.447 120.200 0.055 0.000 2.224 125 E HA 0.536 4.886 4.350 -0.001 0.000 0.265 125 E C -1.348 175.014 176.600 -0.396 0.000 0.878 125 E CA -0.537 55.811 56.400 -0.086 0.000 0.759 125 E CB 1.656 31.414 29.700 0.098 0.000 1.164 125 E HN 0.766 nan 8.360 nan 0.000 0.414 126 T N 0.620 114.794 114.554 -0.633 0.000 2.901 126 T HA 0.457 4.807 4.350 -0.001 0.000 0.293 126 T C -0.569 173.596 174.700 -0.892 0.000 1.084 126 T CA -0.602 61.057 62.100 -0.736 0.000 1.008 126 T CB 0.751 69.448 68.868 -0.285 0.000 1.170 126 T HN 0.445 nan 8.240 nan 0.000 0.509 127 Y N 0.233 120.547 120.300 0.023 0.000 2.696 127 Y HA 0.626 5.176 4.550 -0.001 0.000 0.255 127 Y C 0.675 176.604 175.900 0.048 0.000 1.103 127 Y CA -0.835 57.280 58.100 0.025 0.000 1.126 127 Y CB 0.517 38.977 38.460 0.000 0.000 1.197 127 Y HN 0.924 nan 8.280 nan 0.000 0.574 128 S N -0.889 114.900 115.700 0.147 0.000 2.535 128 S HA 0.422 4.891 4.470 -0.001 0.000 0.272 128 S C -2.618 172.038 174.600 0.094 0.000 1.149 128 S CA -1.309 56.975 58.200 0.141 0.000 0.888 128 S CB 1.978 65.302 63.200 0.206 0.000 1.110 128 S HN -0.163 nan 8.310 nan 0.000 0.463 129 P HA -0.127 nan 4.420 nan 0.000 0.217 129 P C 1.191 178.500 177.300 0.016 0.000 1.148 129 P CA 1.235 64.359 63.100 0.040 0.000 0.834 129 P CB 0.091 31.808 31.700 0.029 0.000 0.783 130 K N -1.476 118.876 120.400 -0.080 0.000 2.211 130 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 130 K C 0.718 177.079 176.600 -0.399 0.000 1.050 130 K CA 1.176 57.293 56.287 -0.283 0.000 0.945 130 K CB -0.131 32.072 32.500 -0.495 0.000 0.732 130 K HN 0.178 nan 8.250 nan 0.000 0.451 131 Y N -0.426 119.927 120.300 0.087 0.000 2.612 131 Y HA 0.221 4.771 4.550 -0.001 0.000 0.250 131 Y C 1.168 176.916 175.900 -0.253 0.000 1.175 131 Y CA -0.478 57.549 58.100 -0.121 0.000 1.205 131 Y CB 0.756 39.093 38.460 -0.205 0.000 1.201 131 Y HN -0.171 nan 8.280 nan 0.000 0.532 132 K N 0.830 121.260 120.400 0.049 0.000 2.283 132 K HA -0.126 4.194 4.320 -0.001 0.000 0.202 132 K C 1.801 178.470 176.600 0.116 0.000 1.048 132 K CA 0.908 57.223 56.287 0.046 0.000 0.948 132 K CB -0.483 32.064 32.500 0.078 0.000 0.742 132 K HN 0.637 nan 8.250 nan 0.000 0.458 133 W N 0.564 121.964 121.300 0.166 0.000 2.364 133 W HA -0.150 4.510 4.660 -0.001 0.000 0.281 133 W C 1.303 178.080 176.519 0.430 0.000 1.219 133 W CA 0.500 58.020 57.345 0.291 0.000 1.220 133 W CB -1.057 28.537 29.460 0.222 0.000 1.127 133 W HN -0.063 nan 8.180 nan 0.000 0.556 134 M N 0.477 119.795 119.600 -0.469 0.000 2.394 134 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 134 M C 2.044 178.432 176.300 0.146 0.000 1.073 134 M CA 1.438 56.494 55.300 -0.405 0.000 1.111 134 M CB -0.314 31.663 32.600 -1.038 0.000 1.401 134 M HN -0.083 nan 8.290 nan 0.000 0.448 135 M N -0.613 119.051 119.600 0.107 0.000 2.561 135 M HA 0.017 4.497 4.480 -0.001 0.000 0.238 135 M C 0.430 176.847 176.300 0.196 0.000 1.131 135 M CA 0.580 55.966 55.300 0.143 0.000 1.046 135 M CB 0.115 32.745 32.600 0.051 0.000 1.532 135 M HN 0.212 nan 8.290 nan 0.000 0.497 136 N N -0.476 118.395 118.700 0.285 0.000 2.305 136 N HA 0.173 4.912 4.740 -0.001 0.000 0.248 136 N C -0.678 174.845 175.510 0.023 0.000 1.290 136 N CA 0.078 53.223 53.050 0.157 0.000 0.873 136 N CB 0.954 39.506 38.487 0.108 0.000 1.261 136 N HN 0.337 nan 8.380 nan 0.000 0.504 137 H N -0.084 119.155 119.070 0.282 0.000 2.894 137 H HA 0.390 4.945 4.556 -0.001 0.000 0.368 137 H C -0.286 175.128 175.328 0.143 0.000 1.181 137 H CA -0.602 55.528 56.048 0.137 0.000 1.146 137 H CB 2.484 32.239 29.762 -0.012 0.000 1.839 137 H HN -0.140 nan 8.280 nan 0.000 0.557 138 I N 1.983 122.617 120.570 0.107 0.000 2.440 138 I HA 0.213 4.383 4.170 -0.001 0.000 0.294 138 I C -0.256 175.818 176.117 -0.072 0.000 0.995 138 I CA 0.011 61.383 61.300 0.120 0.000 1.306 138 I CB 0.264 38.312 38.000 0.081 0.000 1.407 138 I HN 0.350 nan 8.210 nan 0.000 0.501 139 F N 3.943 123.994 119.950 0.168 0.000 2.577 139 F HA 0.619 5.146 4.527 -0.001 0.000 0.318 139 F C -0.066 175.781 175.800 0.078 0.000 1.065 139 F CA -0.837 57.272 58.000 0.182 0.000 0.929 139 F CB 2.085 41.249 39.000 0.275 0.000 1.237 139 F HN -0.022 nan 8.300 nan 0.000 0.468 140 V N 1.428 121.488 119.914 0.242 0.000 2.735 140 V HA 0.438 4.558 4.120 -0.001 0.000 0.310 140 V C -1.132 174.972 176.094 0.016 0.000 1.061 140 V CA -0.948 61.394 62.300 0.070 0.000 0.913 140 V CB 2.012 33.817 31.823 -0.030 0.000 1.005 140 V HN 0.938 nan 8.190 nan 0.000 0.428 141 C N 5.368 124.555 119.300 -0.188 0.000 2.345 141 C HA 0.691 5.150 4.460 -0.001 0.000 0.323 141 C C 0.157 174.924 174.990 -0.371 0.000 1.276 141 C CA -0.491 58.258 59.018 -0.449 0.000 1.543 141 C CB -0.541 26.698 27.740 -0.834 0.000 2.211 141 C HN 0.966 nan 8.230 nan 0.000 0.493 142 C N 5.622 124.744 119.300 -0.296 0.000 2.285 142 C HA 0.798 5.258 4.460 -0.001 0.000 0.335 142 C C 0.811 175.539 174.990 -0.437 0.000 1.267 142 C CA -0.118 58.715 59.018 -0.308 0.000 1.762 142 C CB -0.640 27.030 27.740 -0.117 0.000 2.365 142 C HN 1.078 nan 8.230 nan 0.000 0.527 143 A N 3.421 125.843 122.820 -0.663 0.000 2.386 143 A HA 1.010 5.329 4.320 -0.001 0.000 0.308 143 A C -0.278 176.933 177.584 -0.623 0.000 1.128 143 A CA -0.352 51.157 52.037 -0.880 0.000 0.789 143 A CB 1.326 19.284 19.000 -1.737 0.000 1.325 143 A HN 1.160 nan 8.150 nan 0.000 0.437 144 S N -0.244 115.246 115.700 -0.351 0.000 2.588 144 S HA 0.715 5.185 4.470 -0.001 0.000 0.269 144 S C -0.673 173.955 174.600 0.047 0.000 1.157 144 S CA -1.008 57.183 58.200 -0.016 0.000 0.824 144 S CB 0.997 64.187 63.200 -0.016 0.000 1.126 144 S HN 0.732 nan 8.310 nan 0.000 0.464 150 V N 0.946 120.861 119.914 0.001 0.000 2.435 150 V HA 0.686 4.806 4.120 -0.001 0.000 0.290 150 V C -1.178 174.898 176.094 -0.029 0.000 1.030 150 V CA -0.565 61.733 62.300 -0.002 0.000 0.881 150 V CB 1.219 33.057 31.823 0.025 0.000 0.983 150 V HN 0.583 nan 8.190 nan 0.000 0.445 151 L N 7.664 128.854 121.223 -0.056 0.000 2.272 151 L HA 0.641 4.981 4.340 -0.001 0.000 0.289 151 L C -0.918 175.858 176.870 -0.157 0.000 1.032 151 L CA 0.062 54.862 54.840 -0.067 0.000 0.810 151 L CB 1.122 43.153 42.059 -0.047 0.000 1.205 151 L HN 0.702 nan 8.230 nan 0.000 0.422 152 L N 5.580 126.726 121.223 -0.129 0.000 2.333 152 L HA 0.554 4.894 4.340 -0.001 0.000 0.280 152 L C -0.285 176.445 176.870 -0.234 0.000 1.004 152 L CA -0.615 54.066 54.840 -0.265 0.000 0.820 152 L CB 1.458 43.406 42.059 -0.185 0.000 1.247 152 L HN 0.536 nan 8.230 nan 0.000 0.416 153 K N 3.238 123.415 120.400 -0.371 0.000 2.274 153 K HA 0.564 4.883 4.320 -0.001 0.000 0.262 153 K C -1.319 174.908 176.600 -0.622 0.000 0.961 153 K CA -0.384 55.674 56.287 -0.381 0.000 0.833 153 K CB 1.724 34.049 32.500 -0.291 0.000 1.102 153 K HN 0.239 nan 8.250 nan 0.000 0.436 154 F N 2.658 122.177 119.950 -0.720 0.000 2.427 154 F HA 0.352 4.879 4.527 -0.001 0.000 0.346 154 F C -0.474 174.995 175.800 -0.553 0.000 1.120 154 F CA -0.577 57.062 58.000 -0.601 0.000 1.033 154 F CB 0.927 39.316 39.000 -1.017 0.000 1.126 154 F HN 0.382 nan 8.300 nan 0.000 0.462 155 Y N 2.302 122.675 120.300 0.122 0.000 2.350 155 Y HA 0.327 4.877 4.550 -0.000 0.000 0.338 155 Y C -0.043 175.972 175.900 0.192 0.000 0.961 155 Y CA -1.211 56.963 58.100 0.123 0.000 1.100 155 Y CB 1.646 40.057 38.460 -0.082 0.000 1.179 155 Y HN 0.402 nan 8.280 nan 0.000 0.454 156 K N 3.995 124.542 120.400 0.246 0.000 2.276 156 K HA 0.333 4.653 4.320 -0.001 0.000 0.283 156 K C -0.780 175.807 176.600 -0.021 0.000 1.044 156 K CA -0.473 55.701 56.287 -0.188 0.000 0.944 156 K CB 0.494 32.904 32.500 -0.151 0.000 1.012 156 K HN 0.569 nan 8.250 nan 0.000 0.472 157 I N 3.501 124.018 120.570 -0.088 0.000 2.371 157 I HA 0.073 4.242 4.170 -0.001 0.000 0.290 157 I C 0.479 176.631 176.117 0.059 0.000 1.028 157 I CA 0.063 61.390 61.300 0.046 0.000 1.345 157 I CB 1.013 39.034 38.000 0.035 0.000 1.407 157 I HN 0.622 nan 8.210 nan 0.000 0.501 158 S N 0.000 115.746 115.700 0.076 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 158 S CA 0.000 58.241 58.200 0.069 0.000 1.107 158 S CB 0.000 63.216 63.200 0.027 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517