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 3byw_1_H DATA FIRST_RESID 38 DATA SEQUENCE VQSSVSWPQN GSLNSVSAPL XSYTPISFDA KIPVASVDKL RKDQDLILGT DATA SEQUENCE LPANSEDAGA RGLFVRANDD GLQITSHGEL VLDLSKRELA QLPADATIAI DATA SEQUENCE SATEDETTAG IEGDDSTTET VERDVRPIIX GIYTELESNA AADLLNAGLN DATA SEQUENCE AHVEINSR 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.115 176.094 0.035 0.000 1.182 38 V CA 0.000 62.322 62.300 0.036 0.000 1.235 38 V CB 0.000 31.851 31.823 0.047 0.000 1.184 39 Q N 1.875 121.695 119.800 0.033 0.000 2.503 39 Q HA 0.651 4.991 4.340 0.000 0.000 0.268 39 Q C -1.521 174.498 176.000 0.032 0.000 0.982 39 Q CA 0.028 55.851 55.803 0.033 0.000 0.907 39 Q CB 1.975 30.730 28.738 0.027 0.000 1.467 39 Q HN 1.321 nan 8.270 nan 0.000 0.394 40 S N 1.110 116.831 115.700 0.035 0.000 2.759 40 S HA 0.965 5.436 4.470 0.000 0.000 0.310 40 S C -0.419 174.200 174.600 0.032 0.000 1.123 40 S CA 0.053 58.273 58.200 0.033 0.000 0.959 40 S CB 1.676 64.897 63.200 0.036 0.000 1.172 40 S HN 1.209 nan 8.310 nan 0.000 0.539 41 S N -0.577 115.142 115.700 0.033 0.000 2.564 41 S HA 0.763 5.233 4.470 0.000 0.000 0.274 41 S C -1.307 173.318 174.600 0.041 0.000 1.124 41 S CA -0.760 57.461 58.200 0.035 0.000 0.869 41 S CB 1.200 64.419 63.200 0.033 0.000 1.105 41 S HN 0.879 nan 8.310 nan 0.000 0.472 42 V N 2.006 121.948 119.914 0.046 0.000 2.540 42 V HA 0.715 4.835 4.120 0.000 0.000 0.302 42 V C -0.230 175.913 176.094 0.081 0.000 1.035 42 V CA -0.468 61.868 62.300 0.061 0.000 0.873 42 V CB 1.750 33.604 31.823 0.053 0.000 0.992 42 V HN 1.059 nan 8.190 nan 0.000 0.428 43 S N 2.866 118.629 115.700 0.104 0.000 2.648 43 S HA 0.838 5.308 4.470 0.000 0.000 0.305 43 S C -1.200 173.548 174.600 0.246 0.000 1.094 43 S CA -0.695 57.589 58.200 0.140 0.000 0.983 43 S CB 2.268 65.522 63.200 0.090 0.000 1.101 43 S HN 0.856 nan 8.310 nan 0.000 0.514 44 W N 1.100 122.403 121.300 0.006 0.000 3.275 44 W HA 0.541 5.201 4.660 0.000 0.000 0.306 44 W C -3.074 173.448 176.519 0.004 0.000 1.259 44 W CA -1.251 56.097 57.345 0.005 0.000 1.194 44 W CB -0.075 29.389 29.460 0.005 0.000 1.375 44 W HN 0.525 nan 8.180 nan 0.000 0.564 45 P HA 0.276 nan 4.420 nan 0.000 0.273 45 P C -1.249 175.802 177.300 -0.415 0.000 1.250 45 P CA -0.144 62.217 63.100 -1.232 0.000 0.793 45 P CB 0.590 31.641 31.700 -1.081 0.000 1.011 46 Q N 0.497 120.135 119.800 -0.271 0.000 2.394 46 Q HA 0.298 4.638 4.340 0.000 0.000 0.273 46 Q C -0.435 175.510 176.000 -0.092 0.000 1.089 46 Q CA -0.847 54.896 55.803 -0.100 0.000 0.812 46 Q CB 1.629 30.368 28.738 0.002 0.000 1.353 46 Q HN 0.372 nan 8.270 nan 0.000 0.438 47 N N 0.451 119.114 118.700 -0.062 0.000 2.696 47 N HA -0.243 4.498 4.740 0.000 0.000 0.249 47 N C 0.571 176.042 175.510 -0.064 0.000 1.090 47 N CA 1.312 54.332 53.050 -0.049 0.000 0.716 47 N CB -1.088 37.384 38.487 -0.025 0.000 1.020 47 N HN 1.155 nan 8.380 nan 0.000 0.548 48 G N -1.191 107.552 108.800 -0.095 0.000 2.153 48 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 48 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 48 G C -0.087 174.748 174.900 -0.108 0.000 0.994 48 G CA 0.810 45.850 45.100 -0.099 0.000 0.698 48 G HN 0.905 nan 8.290 nan 0.000 0.521 49 S N -1.271 114.349 115.700 -0.133 0.000 2.542 49 S HA 0.707 5.177 4.470 0.000 0.000 0.293 49 S C 0.438 174.933 174.600 -0.175 0.000 1.089 49 S CA -0.791 57.346 58.200 -0.105 0.000 0.961 49 S CB 1.301 64.473 63.200 -0.047 0.000 1.062 49 S HN 0.371 nan 8.310 nan 0.000 0.483 50 L N 3.493 124.656 121.223 -0.099 0.000 2.700 50 L HA 0.447 4.788 4.340 0.000 0.000 0.234 50 L C 0.128 177.127 176.870 0.215 0.000 1.156 50 L CA 0.101 54.909 54.840 -0.053 0.000 0.946 50 L CB -1.186 40.872 42.059 -0.001 0.000 1.216 50 L HN 0.555 nan 8.230 nan 0.000 0.493 51 N N -0.122 118.672 118.700 0.157 0.000 2.356 51 N HA -0.036 4.704 4.740 0.000 0.000 0.252 51 N C 0.390 176.117 175.510 0.362 0.000 1.241 51 N CA 0.335 53.505 53.050 0.200 0.000 0.861 51 N CB 0.374 38.932 38.487 0.119 0.000 1.075 51 N HN 0.046 nan 8.380 nan 0.000 0.461 52 S N 0.236 116.080 115.700 0.240 0.000 2.558 52 S HA 0.227 4.697 4.470 0.000 0.000 0.288 52 S C 0.424 175.106 174.600 0.136 0.000 1.318 52 S CA -0.705 57.581 58.200 0.143 0.000 1.056 52 S CB 0.331 63.546 63.200 0.026 0.000 0.853 52 S HN 0.411 nan 8.310 nan 0.000 0.505 53 V N 0.211 120.173 119.914 0.079 0.000 2.769 53 V HA 0.753 4.874 4.120 0.000 0.000 0.312 53 V C -0.097 176.001 176.094 0.007 0.000 1.061 53 V CA -0.853 61.497 62.300 0.084 0.000 0.931 53 V CB 1.954 33.883 31.823 0.177 0.000 1.010 53 V HN 0.679 nan 8.190 nan 0.000 0.433 54 S N 2.393 118.106 115.700 0.021 0.000 2.562 54 S HA 0.753 5.223 4.470 0.000 0.000 0.275 54 S C 0.340 174.949 174.600 0.015 0.000 1.281 54 S CA 0.105 58.308 58.200 0.006 0.000 1.045 54 S CB 1.425 64.633 63.200 0.013 0.000 0.962 54 S HN 1.595 nan 8.310 nan 0.000 0.503 55 A N 3.567 126.389 122.820 0.003 0.000 3.165 55 A HA 0.503 4.824 4.320 0.000 0.000 0.331 55 A C -2.209 175.385 177.584 0.017 0.000 1.034 55 A CA -1.221 50.824 52.037 0.013 0.000 0.906 55 A CB -0.536 18.466 19.000 0.003 0.000 1.054 55 A HN 0.587 nan 8.150 nan 0.000 0.484 56 P HA 0.324 nan 4.420 nan 0.000 0.277 56 P C 0.000 177.331 177.300 0.052 0.000 1.240 56 P CA -0.467 62.654 63.100 0.035 0.000 0.798 56 P CB 0.980 32.705 31.700 0.042 0.000 0.979 60 Y N -1.964 118.345 120.300 0.014 0.000 2.713 60 Y HA 0.794 5.344 4.550 0.000 0.000 0.335 60 Y C -0.828 175.083 175.900 0.019 0.000 1.222 60 Y CA -1.211 56.898 58.100 0.016 0.000 1.061 60 Y CB 0.768 39.236 38.460 0.012 0.000 1.314 60 Y HN 0.622 nan 8.280 nan 0.000 0.453 61 T N 4.154 118.854 114.554 0.244 0.000 2.749 61 T HA 0.486 4.836 4.350 0.000 0.000 0.287 61 T C -2.602 172.241 174.700 0.239 0.000 0.970 61 T CA -1.190 61.024 62.100 0.190 0.000 0.980 61 T CB 1.067 70.013 68.868 0.129 0.000 0.924 61 T HN 0.443 nan 8.240 nan 0.000 0.456 62 P HA 0.443 nan 4.420 nan 0.000 0.280 62 P C 0.923 178.284 177.300 0.102 0.000 1.272 62 P CA -0.720 62.489 63.100 0.183 0.000 0.819 62 P CB 1.217 33.055 31.700 0.230 0.000 1.122 63 I N -0.314 120.289 120.570 0.055 0.000 2.127 63 I HA -0.200 3.970 4.170 0.000 0.000 0.241 63 I C 1.295 177.451 176.117 0.065 0.000 1.075 63 I CA 1.970 63.296 61.300 0.044 0.000 1.334 63 I CB -0.334 37.677 38.000 0.019 0.000 1.040 63 I HN 0.508 nan 8.210 nan 0.000 0.405 64 S N -1.259 114.489 115.700 0.080 0.000 2.570 64 S HA 0.570 5.040 4.470 0.000 0.000 0.270 64 S C -1.033 173.670 174.600 0.173 0.000 1.149 64 S CA -0.835 57.433 58.200 0.113 0.000 0.837 64 S CB 2.393 65.643 63.200 0.084 0.000 1.124 64 S HN 0.107 nan 8.310 nan 0.000 0.465 65 F N 1.724 121.692 119.950 0.031 0.000 2.569 65 F HA 0.707 5.235 4.527 0.000 0.000 0.312 65 F C -1.863 173.967 175.800 0.050 0.000 1.109 65 F CA -0.354 57.662 58.000 0.027 0.000 0.919 65 F CB 1.708 40.716 39.000 0.012 0.000 1.211 65 F HN 0.949 nan 8.300 nan 0.000 0.446 66 D N 4.080 124.062 120.400 -0.697 0.000 2.645 66 D HA 0.773 5.413 4.640 0.000 0.000 0.228 66 D C -1.691 174.187 176.300 -0.704 0.000 1.148 66 D CA -0.709 52.995 54.000 -0.494 0.000 0.860 66 D CB 1.861 42.566 40.800 -0.157 0.000 1.548 66 D HN 0.780 nan 8.370 nan 0.000 0.460 67 A N 0.415 123.057 122.820 -0.296 0.000 2.587 67 A HA 0.755 5.075 4.320 0.000 0.000 0.293 67 A C -1.363 176.193 177.584 -0.046 0.000 1.087 67 A CA -1.023 50.920 52.037 -0.156 0.000 0.692 67 A CB 1.632 20.622 19.000 -0.016 0.000 1.291 67 A HN 0.387 nan 8.150 nan 0.000 0.407 68 K N 1.058 121.440 120.400 -0.031 0.000 2.450 68 K HA 0.649 4.970 4.320 0.000 0.000 0.257 68 K C -1.328 175.277 176.600 0.008 0.000 0.953 68 K CA 0.059 56.340 56.287 -0.010 0.000 0.844 68 K CB 1.447 33.934 32.500 -0.023 0.000 1.103 68 K HN 0.548 nan 8.250 nan 0.000 0.429 69 I N 5.554 126.137 120.570 0.023 0.000 2.390 69 I HA 0.297 4.468 4.170 0.000 0.000 0.283 69 I C -2.275 173.857 176.117 0.025 0.000 1.016 69 I CA -2.504 58.815 61.300 0.032 0.000 1.151 69 I CB 1.607 39.637 38.000 0.050 0.000 1.293 69 I HN 0.281 nan 8.210 nan 0.000 0.458 70 P HA 0.023 nan 4.420 nan 0.000 0.265 70 P C 1.134 178.445 177.300 0.020 0.000 1.193 70 P CA -0.007 63.102 63.100 0.016 0.000 0.765 70 P CB 1.112 32.820 31.700 0.013 0.000 0.823 71 V N 3.531 123.455 119.914 0.018 0.000 2.392 71 V HA -0.297 3.823 4.120 0.000 0.000 0.249 71 V C 2.271 178.375 176.094 0.018 0.000 1.059 71 V CA 2.634 64.945 62.300 0.019 0.000 1.051 71 V CB -1.393 30.440 31.823 0.016 0.000 0.658 71 V HN 0.691 nan 8.190 nan 0.000 0.455 72 A N -0.682 122.147 122.820 0.015 0.000 2.139 72 A HA -0.221 4.100 4.320 0.000 0.000 0.221 72 A C 2.390 179.984 177.584 0.017 0.000 1.159 72 A CA 1.898 53.944 52.037 0.014 0.000 0.662 72 A CB -0.580 18.427 19.000 0.012 0.000 0.796 72 A HN 0.545 nan 8.150 nan 0.000 0.463 73 S N -0.430 115.282 115.700 0.021 0.000 2.400 73 S HA -0.183 4.287 4.470 0.000 0.000 0.232 73 S C 1.980 176.596 174.600 0.026 0.000 1.025 73 S CA 1.582 59.797 58.200 0.025 0.000 0.993 73 S CB -0.741 62.478 63.200 0.031 0.000 0.808 73 S HN 0.994 nan 8.310 nan 0.000 0.478 74 V N 0.451 120.380 119.914 0.024 0.000 2.626 74 V HA -0.093 4.028 4.120 0.000 0.000 0.252 74 V C 1.225 177.331 176.094 0.021 0.000 1.067 74 V CA 1.846 64.160 62.300 0.024 0.000 1.081 74 V CB -0.699 31.137 31.823 0.023 0.000 0.686 74 V HN 0.165 nan 8.190 nan 0.000 0.468 75 D N -0.036 120.375 120.400 0.018 0.000 2.349 75 D HA 0.081 4.721 4.640 0.000 0.000 0.215 75 D C 1.691 178.000 176.300 0.016 0.000 1.016 75 D CA 0.548 54.557 54.000 0.015 0.000 0.870 75 D CB -0.009 40.799 40.800 0.013 0.000 0.917 75 D HN 0.412 nan 8.370 nan 0.000 0.524 76 K N 0.205 120.616 120.400 0.019 0.000 2.372 76 K HA 0.125 4.446 4.320 0.000 0.000 0.200 76 K C 0.310 176.923 176.600 0.022 0.000 1.022 76 K CA -0.398 55.901 56.287 0.019 0.000 1.125 76 K CB 0.846 33.357 32.500 0.019 0.000 0.855 76 K HN 0.091 nan 8.250 nan 0.000 0.524 77 L N 1.596 122.833 121.223 0.023 0.000 2.467 77 L HA 0.109 4.449 4.340 0.000 0.000 0.270 77 L C 0.866 177.749 176.870 0.021 0.000 1.205 77 L CA 0.357 55.212 54.840 0.025 0.000 0.828 77 L CB 0.124 42.198 42.059 0.025 0.000 1.101 77 L HN 0.037 nan 8.230 nan 0.000 0.479 78 R N 1.363 121.877 120.500 0.023 0.000 2.694 78 R HA 0.046 4.386 4.340 0.000 0.000 0.268 78 R C -0.080 176.229 176.300 0.015 0.000 1.061 78 R CA -0.572 55.539 56.100 0.019 0.000 1.133 78 R CB 0.336 30.649 30.300 0.021 0.000 1.020 78 R HN 0.322 nan 8.270 nan 0.000 0.475 79 K N 2.497 122.904 120.400 0.012 0.000 2.504 79 K HA -0.126 4.194 4.320 0.000 0.000 0.278 79 K C -0.242 176.363 176.600 0.008 0.000 1.025 79 K CA 1.319 57.611 56.287 0.009 0.000 1.093 79 K CB -0.108 32.397 32.500 0.007 0.000 0.873 79 K HN 0.771 nan 8.250 nan 0.000 0.483 80 D N 0.978 121.382 120.400 0.006 0.000 2.737 80 D HA -0.250 4.390 4.640 0.000 0.000 0.233 80 D C -0.680 175.622 176.300 0.004 0.000 1.155 80 D CA 0.879 54.880 54.000 0.003 0.000 0.667 80 D CB -0.741 40.059 40.800 -0.000 0.000 1.060 80 D HN 0.297 nan 8.370 nan 0.000 0.427 81 Q N -0.034 119.771 119.800 0.009 0.000 2.348 81 Q HA 0.508 4.849 4.340 0.000 0.000 0.271 81 Q C 0.394 176.404 176.000 0.016 0.000 1.067 81 Q CA -0.296 55.515 55.803 0.013 0.000 0.839 81 Q CB 1.797 30.548 28.738 0.021 0.000 1.354 81 Q HN 0.416 nan 8.270 nan 0.000 0.447 82 D N -0.478 119.934 120.400 0.019 0.000 2.490 82 D HA 0.058 4.698 4.640 0.000 0.000 0.246 82 D C -0.067 176.257 176.300 0.040 0.000 1.196 82 D CA -0.289 53.724 54.000 0.022 0.000 0.812 82 D CB 0.134 40.939 40.800 0.008 0.000 1.191 82 D HN 0.233 nan 8.370 nan 0.000 0.531 83 L N 1.534 122.789 121.223 0.053 0.000 2.283 83 L HA 0.390 4.730 4.340 0.000 0.000 0.287 83 L C 0.755 177.680 176.870 0.092 0.000 1.073 83 L CA -0.205 54.690 54.840 0.091 0.000 0.822 83 L CB 0.434 42.561 42.059 0.113 0.000 1.186 83 L HN -0.080 nan 8.230 nan 0.000 0.436 84 I N 4.503 125.130 120.570 0.095 0.000 2.339 84 I HA 0.038 4.209 4.170 0.000 0.000 0.245 84 I C 0.315 176.490 176.117 0.097 0.000 1.096 84 I CA 0.762 62.112 61.300 0.084 0.000 1.408 84 I CB 0.110 38.154 38.000 0.074 0.000 1.092 84 I HN 0.506 nan 8.210 nan 0.000 0.423 85 L N -0.367 120.927 121.223 0.118 0.000 2.513 85 L HA 0.703 5.043 4.340 0.000 0.000 0.261 85 L C -0.946 175.989 176.870 0.108 0.000 0.945 85 L CA -0.466 54.442 54.840 0.114 0.000 0.848 85 L CB 1.969 44.094 42.059 0.111 0.000 1.334 85 L HN -0.008 nan 8.230 nan 0.000 0.407 86 G N -0.070 108.789 108.800 0.099 0.000 2.612 86 G HA2 0.458 4.418 3.960 0.000 0.000 0.298 86 G HA3 0.458 4.418 3.960 0.000 0.000 0.298 86 G C 0.120 174.976 174.900 -0.074 0.000 1.336 86 G CA 0.240 45.302 45.100 -0.065 0.000 0.953 86 G HN 0.632 nan 8.290 nan 0.000 0.482 87 T N -1.242 113.063 114.554 -0.416 0.000 3.069 87 T HA 0.428 4.778 4.350 0.000 0.000 0.252 87 T C 0.494 175.192 174.700 -0.003 0.000 1.053 87 T CA 0.087 62.065 62.100 -0.202 0.000 0.964 87 T CB -0.249 68.368 68.868 -0.419 0.000 1.005 87 T HN 0.229 nan 8.240 nan 0.000 0.532 88 L N 1.869 123.055 121.223 -0.063 0.000 2.422 88 L HA 0.567 4.907 4.340 0.000 0.000 0.264 88 L C -2.572 174.031 176.870 -0.445 0.000 0.984 88 L CA -2.796 51.973 54.840 -0.118 0.000 0.819 88 L CB 2.715 44.759 42.059 -0.025 0.000 1.330 88 L HN -0.115 nan 8.230 nan 0.000 0.410 89 P HA 0.087 nan 4.420 nan 0.000 0.272 89 P C 0.168 177.286 177.300 -0.303 0.000 1.230 89 P CA -0.239 62.390 63.100 -0.785 0.000 0.788 89 P CB 1.061 32.432 31.700 -0.548 0.000 0.949 90 A N 3.092 125.779 122.820 -0.221 0.000 1.859 90 A HA -0.253 4.068 4.320 0.000 0.000 0.217 90 A C 1.944 179.463 177.584 -0.109 0.000 1.198 90 A CA 2.235 54.199 52.037 -0.122 0.000 0.629 90 A CB -1.723 17.226 19.000 -0.086 0.000 0.830 90 A HN 0.768 nan 8.150 nan 0.000 0.446 91 N N 0.569 119.208 118.700 -0.101 0.000 2.272 91 N HA -0.101 4.640 4.740 0.000 0.000 0.185 91 N C 0.921 176.386 175.510 -0.076 0.000 1.014 91 N CA 1.173 54.177 53.050 -0.077 0.000 0.870 91 N CB -0.889 37.561 38.487 -0.062 0.000 0.975 91 N HN 0.335 nan 8.380 nan 0.000 0.433 92 S N 1.190 116.835 115.700 -0.092 0.000 2.573 92 S HA -0.080 4.390 4.470 0.000 0.000 0.297 92 S C -0.054 174.510 174.600 -0.060 0.000 1.280 92 S CA -0.438 57.717 58.200 -0.075 0.000 1.061 92 S CB 0.057 63.206 63.200 -0.084 0.000 0.812 92 S HN 0.515 nan 8.310 nan 0.000 0.500 93 E N 2.852 123.023 120.200 -0.049 0.000 2.338 93 E HA 0.279 4.630 4.350 0.000 0.000 0.272 93 E C -0.344 176.230 176.600 -0.044 0.000 1.029 93 E CA -0.577 55.797 56.400 -0.044 0.000 0.872 93 E CB 0.186 29.865 29.700 -0.034 0.000 1.015 93 E HN 0.555 nan 8.360 nan 0.000 0.417 94 D N 1.531 121.902 120.400 -0.048 0.000 2.751 94 D HA -0.270 4.370 4.640 0.000 0.000 0.233 94 D C 0.665 176.938 176.300 -0.046 0.000 1.149 94 D CA 1.147 55.119 54.000 -0.048 0.000 0.682 94 D CB -1.281 39.497 40.800 -0.037 0.000 1.068 94 D HN 0.623 nan 8.370 nan 0.000 0.429 95 A N -0.072 122.722 122.820 -0.043 0.000 1.970 95 A HA 0.254 4.574 4.320 0.000 0.000 0.216 95 A C 2.477 180.116 177.584 0.090 0.000 1.170 95 A CA 1.656 53.712 52.037 0.032 0.000 0.645 95 A CB -0.414 18.619 19.000 0.054 0.000 0.816 95 A HN 0.443 nan 8.150 nan 0.000 0.447 96 G N -0.373 108.353 108.800 -0.123 0.000 2.432 96 G HA2 0.025 3.986 3.960 0.000 0.000 0.219 96 G HA3 0.025 3.986 3.960 0.000 0.000 0.219 96 G C 1.578 176.481 174.900 0.005 0.000 1.135 96 G CA 1.210 46.195 45.100 -0.192 0.000 0.767 96 G HN 0.756 nan 8.290 nan 0.000 0.550 97 A N -0.055 122.755 122.820 -0.018 0.000 2.067 97 A HA 0.226 4.547 4.320 0.000 0.000 0.217 97 A C 2.398 179.927 177.584 -0.091 0.000 1.156 97 A CA 1.238 53.264 52.037 -0.018 0.000 0.683 97 A CB -0.089 18.898 19.000 -0.023 0.000 0.808 97 A HN 0.363 nan 8.150 nan 0.000 0.455 98 R N -1.323 119.101 120.500 -0.126 0.000 2.194 98 R HA 0.212 4.552 4.340 0.000 0.000 0.194 98 R C 1.408 177.509 176.300 -0.332 0.000 0.985 98 R CA 0.492 56.358 56.100 -0.390 0.000 1.104 98 R CB 0.078 30.218 30.300 -0.266 0.000 1.092 98 R HN 0.412 nan 8.270 nan 0.000 0.555 99 G N 0.568 109.315 108.800 -0.090 0.000 2.532 99 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 99 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 99 G C -1.199 173.462 174.900 -0.398 0.000 1.349 99 G CA -0.591 44.325 45.100 -0.306 0.000 1.038 99 G HN 0.045 nan 8.290 nan 0.000 0.518 100 L N -0.783 119.987 121.223 -0.755 0.000 2.317 100 L HA 0.797 5.137 4.340 0.000 0.000 0.281 100 L C -1.547 174.746 176.870 -0.962 0.000 1.024 100 L CA -0.840 53.630 54.840 -0.617 0.000 0.810 100 L CB 1.184 42.907 42.059 -0.561 0.000 1.240 100 L HN 0.378 nan 8.230 nan 0.000 0.427 101 F N 3.762 123.670 119.950 -0.070 0.000 2.588 101 F HA 0.451 4.978 4.527 0.000 0.000 0.318 101 F C -0.616 175.182 175.800 -0.003 0.000 1.155 101 F CA -0.820 57.163 58.000 -0.028 0.000 0.967 101 F CB 2.006 40.989 39.000 -0.029 0.000 1.236 101 F HN -0.006 nan 8.300 nan 0.000 0.455 102 V N 4.127 124.142 119.914 0.169 0.000 2.347 102 V HA 0.627 4.747 4.120 0.000 0.000 0.280 102 V C -0.218 175.953 176.094 0.128 0.000 1.021 102 V CA -0.761 61.615 62.300 0.126 0.000 0.847 102 V CB 1.341 33.224 31.823 0.101 0.000 0.990 102 V HN 0.725 nan 8.190 nan 0.000 0.444 103 R N 3.152 123.712 120.500 0.100 0.000 2.807 103 R HA 0.906 5.246 4.340 0.000 0.000 0.276 103 R C -0.886 175.443 176.300 0.048 0.000 0.979 103 R CA -0.837 55.306 56.100 0.072 0.000 0.928 103 R CB 2.560 32.891 30.300 0.051 0.000 1.191 103 R HN 0.718 nan 8.270 nan 0.000 0.471 104 A N 1.851 124.694 122.820 0.038 0.000 2.385 104 A HA 0.457 4.777 4.320 0.000 0.000 0.290 104 A C -0.872 176.724 177.584 0.019 0.000 1.094 104 A CA -0.736 51.318 52.037 0.028 0.000 0.729 104 A CB 0.607 19.625 19.000 0.030 0.000 1.194 104 A HN 1.039 nan 8.150 nan 0.000 0.442 105 N N 0.471 119.179 118.700 0.013 0.000 3.550 105 N HA 0.383 5.124 4.740 0.000 0.000 0.357 105 N C -0.228 175.286 175.510 0.006 0.000 1.585 105 N CA -0.625 52.429 53.050 0.007 0.000 0.651 105 N CB 0.379 38.867 38.487 0.001 0.000 2.273 105 N HN 0.120 nan 8.380 nan 0.000 0.631 106 D N -0.864 119.538 120.400 0.003 0.000 2.312 106 D HA 0.007 4.648 4.640 0.000 0.000 0.211 106 D C 0.186 176.488 176.300 0.003 0.000 0.964 106 D CA 0.803 54.805 54.000 0.003 0.000 0.877 106 D CB -0.201 40.599 40.800 0.000 0.000 0.924 106 D HN 0.351 nan 8.370 nan 0.000 0.515 107 D N -0.971 119.432 120.400 0.004 0.000 2.367 107 D HA 0.190 4.830 4.640 0.000 0.000 0.207 107 D C 1.401 177.707 176.300 0.009 0.000 1.034 107 D CA 0.728 54.731 54.000 0.005 0.000 0.861 107 D CB 1.377 42.179 40.800 0.003 0.000 0.943 107 D HN 0.250 nan 8.370 nan 0.000 0.515 108 G N 0.607 109.413 108.800 0.011 0.000 2.637 108 G HA2 -0.155 3.805 3.960 0.000 0.000 0.211 108 G HA3 -0.155 3.805 3.960 0.000 0.000 0.211 108 G C -1.302 173.610 174.900 0.019 0.000 1.213 108 G CA -0.430 44.679 45.100 0.014 0.000 1.207 108 G HN 0.154 nan 8.290 nan 0.000 0.559 109 L N 1.559 122.795 121.223 0.022 0.000 2.356 109 L HA 0.812 5.152 4.340 0.000 0.000 0.277 109 L C -1.019 175.871 176.870 0.033 0.000 0.996 109 L CA -0.379 54.479 54.840 0.030 0.000 0.822 109 L CB 1.349 43.427 42.059 0.031 0.000 1.256 109 L HN 0.780 nan 8.230 nan 0.000 0.413 110 Q N 4.975 124.799 119.800 0.040 0.000 2.323 110 Q HA 0.626 4.966 4.340 0.000 0.000 0.271 110 Q C -1.130 174.908 176.000 0.063 0.000 1.048 110 Q CA -0.123 55.707 55.803 0.044 0.000 0.792 110 Q CB 3.183 31.942 28.738 0.035 0.000 1.280 110 Q HN 0.536 nan 8.270 nan 0.000 0.441 111 I N 1.119 121.728 120.570 0.064 0.000 2.389 111 I HA 0.532 4.702 4.170 0.000 0.000 0.288 111 I C -0.319 175.845 176.117 0.079 0.000 0.999 111 I CA -0.589 60.758 61.300 0.078 0.000 1.129 111 I CB 2.122 40.163 38.000 0.069 0.000 1.288 111 I HN 0.447 nan 8.210 nan 0.000 0.444 112 T N 3.739 118.360 114.554 0.111 0.000 2.908 112 T HA 0.658 5.008 4.350 0.000 0.000 0.290 112 T C -1.041 173.724 174.700 0.108 0.000 1.034 112 T CA -0.429 61.744 62.100 0.121 0.000 1.010 112 T CB 1.463 70.418 68.868 0.145 0.000 1.068 112 T HN 0.547 nan 8.240 nan 0.000 0.481 113 S N 2.236 117.989 115.700 0.089 0.000 2.605 113 S HA 0.298 4.769 4.470 0.000 0.000 0.279 113 S C -0.713 173.958 174.600 0.118 0.000 1.166 113 S CA -0.343 57.886 58.200 0.048 0.000 0.975 113 S CB 0.146 63.357 63.200 0.018 0.000 1.111 113 S HN 1.070 nan 8.310 nan 0.000 0.465 114 H N 3.086 122.156 119.070 -0.001 0.000 2.484 114 H HA -0.240 4.317 4.556 0.000 0.000 0.321 114 H C 1.361 176.705 175.328 0.027 0.000 1.065 114 H CA 2.102 58.156 56.048 0.010 0.000 1.118 114 H CB -0.914 28.845 29.762 -0.005 0.000 1.511 114 H HN 1.626 nan 8.280 nan 0.000 0.403 115 G N 0.063 108.931 108.800 0.114 0.000 2.245 115 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 115 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 115 G C 0.146 175.092 174.900 0.076 0.000 0.985 115 G CA 0.568 45.720 45.100 0.087 0.000 0.625 115 G HN 0.636 nan 8.290 nan 0.000 0.536 116 E N 0.641 120.892 120.200 0.085 0.000 2.156 116 E HA 0.565 4.916 4.350 0.000 0.000 0.279 116 E C 0.538 177.172 176.600 0.056 0.000 0.965 116 E CA -0.926 55.510 56.400 0.061 0.000 0.789 116 E CB 0.663 30.395 29.700 0.053 0.000 1.098 116 E HN 0.222 nan 8.360 nan 0.000 0.397 117 L N 6.922 128.172 121.223 0.044 0.000 2.530 117 L HA 0.053 4.393 4.340 0.000 0.000 0.273 117 L C 0.086 176.981 176.870 0.040 0.000 1.141 117 L CA 0.324 55.189 54.840 0.042 0.000 0.905 117 L CB 0.200 42.278 42.059 0.031 0.000 1.202 117 L HN 0.606 nan 8.230 nan 0.000 0.473 118 V N 6.702 126.644 119.914 0.045 0.000 2.325 118 V HA -0.025 4.096 4.120 0.000 0.000 0.229 118 V C 0.668 176.786 176.094 0.039 0.000 1.062 118 V CA 0.461 62.787 62.300 0.043 0.000 1.039 118 V CB -0.243 31.609 31.823 0.049 0.000 0.667 118 V HN 0.683 nan 8.190 nan 0.000 0.474 119 L N 0.478 121.726 121.223 0.042 0.000 2.331 119 L HA 0.618 4.959 4.340 0.000 0.000 0.275 119 L C -1.149 175.742 176.870 0.035 0.000 1.022 119 L CA 0.044 54.906 54.840 0.037 0.000 0.812 119 L CB 1.556 43.639 42.059 0.040 0.000 1.257 119 L HN 0.408 nan 8.230 nan 0.000 0.435 120 D N 3.138 123.555 120.400 0.028 0.000 2.602 120 D HA 0.472 5.113 4.640 0.000 0.000 0.245 120 D C -1.664 174.649 176.300 0.021 0.000 1.325 120 D CA -0.116 53.899 54.000 0.025 0.000 0.952 120 D CB 1.000 41.812 40.800 0.021 0.000 1.317 120 D HN 0.453 nan 8.370 nan 0.000 0.577 121 L N 3.021 124.257 121.223 0.022 0.000 2.319 121 L HA 0.463 4.803 4.340 0.000 0.000 0.281 121 L C 0.505 177.384 176.870 0.016 0.000 1.005 121 L CA -0.882 53.970 54.840 0.019 0.000 0.828 121 L CB 1.710 43.781 42.059 0.020 0.000 1.227 121 L HN 0.424 nan 8.230 nan 0.000 0.415 122 S N 2.408 118.116 115.700 0.013 0.000 2.600 122 S HA 0.184 4.655 4.470 0.000 0.000 0.265 122 S C 1.097 175.704 174.600 0.011 0.000 1.325 122 S CA -0.474 57.733 58.200 0.011 0.000 1.002 122 S CB 1.080 64.285 63.200 0.009 0.000 0.921 122 S HN 0.643 nan 8.310 nan 0.000 0.554 123 K N 0.521 120.927 120.400 0.009 0.000 2.127 123 K HA -0.172 4.148 4.320 0.000 0.000 0.208 123 K C 2.371 178.976 176.600 0.009 0.000 1.047 123 K CA 1.302 57.595 56.287 0.009 0.000 0.927 123 K CB -0.232 32.272 32.500 0.008 0.000 0.716 123 K HN 0.548 nan 8.250 nan 0.000 0.450 124 R N 1.661 122.166 120.500 0.008 0.000 2.055 124 R HA -0.127 4.213 4.340 0.000 0.000 0.228 124 R C 1.969 178.274 176.300 0.008 0.000 1.143 124 R CA 1.874 57.978 56.100 0.007 0.000 0.945 124 R CB -0.310 29.994 30.300 0.006 0.000 0.841 124 R HN 0.419 nan 8.270 nan 0.000 0.429 125 E N 0.496 120.701 120.200 0.009 0.000 2.510 125 E HA -0.171 4.179 4.350 0.000 0.000 0.202 125 E C 1.709 178.316 176.600 0.011 0.000 1.072 125 E CA 0.592 56.998 56.400 0.010 0.000 0.883 125 E CB -0.135 29.571 29.700 0.010 0.000 0.818 125 E HN 0.157 nan 8.360 nan 0.000 0.548 126 L N 0.939 122.169 121.223 0.011 0.000 2.221 126 L HA 0.222 4.562 4.340 0.000 0.000 0.202 126 L C 2.297 179.174 176.870 0.011 0.000 1.074 126 L CA 1.514 56.362 54.840 0.013 0.000 0.795 126 L CB -0.425 41.642 42.059 0.014 0.000 0.960 126 L HN 0.161 nan 8.230 nan 0.000 0.458 127 A N -1.358 121.468 122.820 0.010 0.000 2.168 127 A HA -0.175 4.145 4.320 0.000 0.000 0.215 127 A C 2.174 179.763 177.584 0.008 0.000 1.152 127 A CA 1.166 53.209 52.037 0.009 0.000 0.716 127 A CB -0.494 18.511 19.000 0.008 0.000 0.794 127 A HN 0.587 nan 8.150 nan 0.000 0.465 128 Q N -0.473 119.332 119.800 0.008 0.000 2.167 128 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 128 Q C 0.146 176.150 176.000 0.008 0.000 0.970 128 Q CA 0.325 56.132 55.803 0.007 0.000 0.855 128 Q CB -0.233 28.510 28.738 0.008 0.000 0.911 128 Q HN 0.677 nan 8.270 nan 0.000 0.438 129 L N 2.203 123.431 121.223 0.009 0.000 2.467 129 L HA 0.168 4.508 4.340 0.000 0.000 0.270 129 L C -1.914 174.961 176.870 0.008 0.000 1.205 129 L CA -1.823 53.022 54.840 0.009 0.000 0.828 129 L CB -0.306 41.760 42.059 0.011 0.000 1.101 129 L HN 0.106 nan 8.230 nan 0.000 0.479 130 P HA 0.125 nan 4.420 nan 0.000 0.274 130 P C 0.096 177.401 177.300 0.007 0.000 1.246 130 P CA -0.433 62.670 63.100 0.006 0.000 0.795 130 P CB 0.750 32.454 31.700 0.005 0.000 1.006 131 A N 1.604 124.427 122.820 0.006 0.000 1.940 131 A HA -0.183 4.137 4.320 0.000 0.000 0.219 131 A C 1.328 178.916 177.584 0.007 0.000 1.176 131 A CA 2.053 54.094 52.037 0.007 0.000 0.631 131 A CB -1.271 17.732 19.000 0.006 0.000 0.814 131 A HN 0.686 nan 8.150 nan 0.000 0.446 132 D N -0.242 120.162 120.400 0.006 0.000 2.370 132 D HA 0.414 5.054 4.640 0.000 0.000 0.230 132 D C 0.452 176.756 176.300 0.005 0.000 1.143 132 D CA 0.359 54.362 54.000 0.005 0.000 0.834 132 D CB -0.646 40.156 40.800 0.003 0.000 0.944 132 D HN 0.373 nan 8.370 nan 0.000 0.504 133 A N -0.047 122.777 122.820 0.007 0.000 2.386 133 A HA 0.539 4.859 4.320 0.000 0.000 0.248 133 A C 0.230 177.820 177.584 0.010 0.000 1.082 133 A CA -0.100 51.942 52.037 0.008 0.000 0.789 133 A CB 0.437 19.443 19.000 0.010 0.000 1.025 133 A HN 0.182 nan 8.150 nan 0.000 0.490 134 T N 2.132 116.692 114.554 0.010 0.000 2.916 134 T HA 0.475 4.826 4.350 0.000 0.000 0.298 134 T C -0.350 174.359 174.700 0.015 0.000 1.031 134 T CA -0.218 61.889 62.100 0.011 0.000 0.993 134 T CB 0.930 69.801 68.868 0.006 0.000 1.045 134 T HN 0.450 nan 8.240 nan 0.000 0.454 135 I N 2.557 123.140 120.570 0.022 0.000 2.325 135 I HA 0.514 4.685 4.170 0.000 0.000 0.291 135 I C 0.481 176.615 176.117 0.029 0.000 1.019 135 I CA -0.814 60.503 61.300 0.029 0.000 1.302 135 I CB 0.935 38.958 38.000 0.039 0.000 1.401 135 I HN 0.649 nan 8.210 nan 0.000 0.485 136 A N 8.463 131.299 122.820 0.026 0.000 2.249 136 A HA 0.726 5.047 4.320 0.000 0.000 0.314 136 A C -0.389 177.220 177.584 0.042 0.000 1.290 136 A CA -0.440 51.611 52.037 0.023 0.000 0.893 136 A CB 0.293 19.299 19.000 0.010 0.000 1.165 136 A HN 0.709 nan 8.150 nan 0.000 0.530 137 I N 2.168 122.773 120.570 0.060 0.000 2.354 137 I HA 0.449 4.619 4.170 0.000 0.000 0.292 137 I C 0.369 176.547 176.117 0.103 0.000 0.989 137 I CA -0.275 61.090 61.300 0.107 0.000 1.188 137 I CB 2.087 40.204 38.000 0.195 0.000 1.342 137 I HN 0.538 nan 8.210 nan 0.000 0.457 138 S N 5.269 121.034 115.700 0.109 0.000 2.647 138 S HA 0.818 5.288 4.470 0.000 0.000 0.300 138 S C -0.819 173.867 174.600 0.143 0.000 1.129 138 S CA -0.459 57.806 58.200 0.109 0.000 1.029 138 S CB 1.283 64.517 63.200 0.057 0.000 1.007 138 S HN 0.709 nan 8.310 nan 0.000 0.484 139 A N 3.641 126.586 122.820 0.210 0.000 2.303 139 A HA 0.822 5.142 4.320 0.000 0.000 0.320 139 A C 0.029 177.692 177.584 0.133 0.000 1.192 139 A CA -0.595 51.540 52.037 0.164 0.000 0.821 139 A CB 1.493 20.594 19.000 0.169 0.000 1.188 139 A HN 0.814 nan 8.150 nan 0.000 0.492 140 T N 0.215 114.820 114.554 0.085 0.000 2.843 140 T HA 0.320 4.670 4.350 0.000 0.000 0.302 140 T C 0.961 175.687 174.700 0.044 0.000 1.232 140 T CA 0.010 62.150 62.100 0.067 0.000 1.009 140 T CB 1.517 70.419 68.868 0.057 0.000 1.254 140 T HN 0.764 nan 8.240 nan 0.000 0.504 141 E N 0.526 120.746 120.200 0.035 0.000 2.136 141 E HA -0.270 4.080 4.350 0.000 0.000 0.208 141 E C 0.781 177.388 176.600 0.012 0.000 1.035 141 E CA 2.861 59.273 56.400 0.019 0.000 0.838 141 E CB -0.014 29.696 29.700 0.018 0.000 0.748 141 E HN 0.710 nan 8.360 nan 0.000 0.459 142 D N -0.257 120.153 120.400 0.017 0.000 2.183 142 D HA -0.018 4.622 4.640 0.000 0.000 0.205 142 D C 0.138 176.446 176.300 0.013 0.000 0.962 142 D CA 1.195 55.203 54.000 0.013 0.000 0.849 142 D CB 0.187 40.996 40.800 0.014 0.000 0.978 142 D HN 0.386 nan 8.370 nan 0.000 0.488 143 E N -1.597 118.615 120.200 0.021 0.000 2.388 143 E HA 0.377 4.727 4.350 0.000 0.000 0.281 143 E C -1.455 175.166 176.600 0.036 0.000 1.046 143 E CA -0.899 55.515 56.400 0.023 0.000 0.825 143 E CB 1.056 30.769 29.700 0.022 0.000 1.243 143 E HN -0.270 nan 8.360 nan 0.000 0.438 144 T N 1.277 115.854 114.554 0.038 0.000 2.824 144 T HA 0.540 4.890 4.350 0.000 0.000 0.280 144 T C -0.818 173.912 174.700 0.050 0.000 0.995 144 T CA -0.379 61.753 62.100 0.053 0.000 1.009 144 T CB 1.663 70.564 68.868 0.054 0.000 0.955 144 T HN 0.449 nan 8.240 nan 0.000 0.452 145 T N 1.463 116.053 114.554 0.060 0.000 2.900 145 T HA 0.759 5.109 4.350 0.000 0.000 0.295 145 T C -1.634 173.101 174.700 0.059 0.000 1.044 145 T CA -0.469 61.661 62.100 0.050 0.000 0.995 145 T CB 1.076 69.969 68.868 0.041 0.000 1.072 145 T HN 0.837 nan 8.240 nan 0.000 0.473 146 A N 1.898 124.747 122.820 0.049 0.000 2.540 146 A HA 0.909 5.230 4.320 0.000 0.000 0.297 146 A C -0.204 177.403 177.584 0.038 0.000 1.056 146 A CA -0.070 51.998 52.037 0.050 0.000 0.700 146 A CB 1.378 20.412 19.000 0.056 0.000 1.280 146 A HN 1.404 nan 8.150 nan 0.000 0.398 147 G N 0.291 109.112 108.800 0.035 0.000 2.349 147 G HA2 0.508 4.468 3.960 0.000 0.000 0.294 147 G HA3 0.508 4.468 3.960 0.000 0.000 0.294 147 G C -1.585 173.329 174.900 0.024 0.000 1.380 147 G CA -0.726 44.391 45.100 0.027 0.000 0.811 147 G HN 0.643 nan 8.290 nan 0.000 0.519 148 I N 1.570 122.152 120.570 0.019 0.000 2.379 148 I HA 0.218 4.388 4.170 0.000 0.000 0.290 148 I C 0.973 177.098 176.117 0.012 0.000 1.063 148 I CA -0.426 60.884 61.300 0.016 0.000 1.351 148 I CB 0.724 38.733 38.000 0.014 0.000 1.410 148 I HN 0.600 nan 8.210 nan 0.000 0.505 149 E N 4.339 124.545 120.200 0.010 0.000 2.558 149 E HA 0.243 4.593 4.350 0.000 0.000 0.255 149 E C 0.924 177.526 176.600 0.004 0.000 0.968 149 E CA 1.045 57.448 56.400 0.006 0.000 0.939 149 E CB 0.484 30.185 29.700 0.002 0.000 0.921 149 E HN 0.889 nan 8.360 nan 0.000 0.477 150 G N 4.549 113.350 108.800 0.003 0.000 2.591 150 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 150 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 150 G C -0.330 174.572 174.900 0.003 0.000 1.598 150 G CA -0.093 45.008 45.100 0.002 0.000 1.349 150 G HN 0.644 nan 8.290 nan 0.000 0.493 151 D N 2.461 122.863 120.400 0.005 0.000 2.372 151 D HA 0.469 5.110 4.640 0.000 0.000 0.243 151 D C 0.246 176.550 176.300 0.007 0.000 1.121 151 D CA 0.567 54.570 54.000 0.005 0.000 0.898 151 D CB 1.095 41.898 40.800 0.006 0.000 1.202 151 D HN 0.453 nan 8.370 nan 0.000 0.428 152 D N -0.863 119.542 120.400 0.007 0.000 2.720 152 D HA 0.030 4.671 4.640 0.000 0.000 0.285 152 D C 0.799 177.105 176.300 0.009 0.000 1.359 152 D CA -0.295 53.710 54.000 0.009 0.000 0.818 152 D CB -0.116 40.689 40.800 0.008 0.000 1.108 152 D HN 0.124 nan 8.370 nan 0.000 0.474 153 S N -1.467 114.238 115.700 0.009 0.000 2.607 153 S HA -0.066 4.404 4.470 0.000 0.000 0.224 153 S C 1.221 175.828 174.600 0.011 0.000 0.969 153 S CA 0.268 58.473 58.200 0.009 0.000 0.927 153 S CB -0.346 62.858 63.200 0.008 0.000 0.772 153 S HN 0.204 nan 8.310 nan 0.000 0.533 154 T N 1.434 115.995 114.554 0.012 0.000 3.001 154 T HA 0.143 4.493 4.350 0.000 0.000 0.251 154 T C 0.292 175.002 174.700 0.017 0.000 1.040 154 T CA 0.104 62.212 62.100 0.014 0.000 0.985 154 T CB 0.057 68.934 68.868 0.014 0.000 1.011 154 T HN 0.438 nan 8.240 nan 0.000 0.509 155 T N 3.276 117.839 114.554 0.016 0.000 2.769 155 T HA 0.254 4.604 4.350 0.000 0.000 0.293 155 T C -0.099 174.613 174.700 0.020 0.000 0.931 155 T CA -0.075 62.036 62.100 0.019 0.000 1.139 155 T CB 0.744 69.622 68.868 0.017 0.000 0.881 155 T HN 0.143 nan 8.240 nan 0.000 0.532 156 E N 2.533 122.747 120.200 0.024 0.000 2.073 156 E HA 0.351 4.701 4.350 0.000 0.000 0.269 156 E C -0.271 176.345 176.600 0.027 0.000 0.917 156 E CA -0.341 56.074 56.400 0.024 0.000 0.757 156 E CB 0.803 30.518 29.700 0.026 0.000 1.111 156 E HN 0.597 nan 8.360 nan 0.000 0.410 157 T N 2.511 117.079 114.554 0.024 0.000 2.797 157 T HA 0.452 4.803 4.350 0.000 0.000 0.279 157 T C -0.931 173.783 174.700 0.023 0.000 0.991 157 T CA -0.813 61.302 62.100 0.025 0.000 0.979 157 T CB 1.007 69.888 68.868 0.022 0.000 0.943 157 T HN 0.251 nan 8.240 nan 0.000 0.444 158 V N 4.429 124.358 119.914 0.025 0.000 2.370 158 V HA 0.573 4.694 4.120 0.000 0.000 0.279 158 V C 0.215 176.319 176.094 0.017 0.000 1.029 158 V CA -0.453 61.859 62.300 0.021 0.000 0.870 158 V CB 0.989 32.826 31.823 0.023 0.000 0.984 158 V HN 0.991 nan 8.190 nan 0.000 0.451 159 E N 7.407 127.614 120.200 0.012 0.000 2.392 159 E HA 0.352 4.702 4.350 0.000 0.000 0.307 159 E C 0.051 176.654 176.600 0.004 0.000 1.505 159 E CA -0.224 56.181 56.400 0.009 0.000 1.716 159 E CB -0.003 29.702 29.700 0.008 0.000 1.450 159 E HN 0.892 nan 8.360 nan 0.000 0.484 160 R N -1.025 119.476 120.500 0.002 0.000 2.835 160 R HA 0.259 4.599 4.340 0.000 0.000 0.271 160 R C -1.382 174.911 176.300 -0.013 0.000 1.013 160 R CA -1.010 55.085 56.100 -0.007 0.000 0.876 160 R CB 0.345 30.638 30.300 -0.013 0.000 1.348 160 R HN -0.119 nan 8.270 nan 0.000 0.453 161 D N 1.554 121.936 120.400 -0.030 0.000 2.352 161 D HA 0.193 4.833 4.640 0.000 0.000 0.245 161 D C 0.122 176.374 176.300 -0.080 0.000 1.224 161 D CA -0.156 53.818 54.000 -0.043 0.000 0.879 161 D CB 1.465 42.233 40.800 -0.053 0.000 1.057 161 D HN 0.486 nan 8.370 nan 0.000 0.491 162 V N 1.964 121.853 119.914 -0.043 0.000 2.838 162 V HA 0.407 4.527 4.120 0.000 0.000 0.363 162 V C 0.527 176.640 176.094 0.032 0.000 1.324 162 V CA -0.892 61.386 62.300 -0.036 0.000 1.220 162 V CB -0.526 31.308 31.823 0.020 0.000 1.328 162 V HN 0.227 nan 8.190 nan 0.000 0.595 163 R N 2.902 123.415 120.500 0.022 0.000 2.585 163 R HA 0.274 4.614 4.340 0.000 0.000 0.275 163 R C -2.242 174.142 176.300 0.141 0.000 1.018 163 R CA -0.838 55.301 56.100 0.064 0.000 1.072 163 R CB 0.418 30.756 30.300 0.064 0.000 0.953 163 R HN 0.408 nan 8.270 nan 0.000 0.419 164 P HA 0.126 nan 4.420 nan 0.000 0.279 164 P C -0.309 176.965 177.300 -0.044 0.000 1.252 164 P CA -0.396 62.680 63.100 -0.039 0.000 0.811 164 P CB 0.690 32.226 31.700 -0.274 0.000 1.035 165 I N 1.974 122.472 120.570 -0.120 0.000 2.529 165 I HA 0.206 4.377 4.170 0.000 0.000 0.284 165 I C 1.051 177.023 176.117 -0.243 0.000 1.082 165 I CA 0.043 61.254 61.300 -0.149 0.000 1.406 165 I CB -0.390 37.519 38.000 -0.152 0.000 1.405 165 I HN 0.257 nan 8.210 nan 0.000 0.548 169 I N 0.925 121.139 120.570 -0.593 0.000 2.389 169 I HA 0.470 4.640 4.170 0.000 0.000 0.288 169 I C -1.239 174.509 176.117 -0.616 0.000 0.999 169 I CA -0.785 60.282 61.300 -0.388 0.000 1.129 169 I CB 0.908 38.836 38.000 -0.121 0.000 1.288 169 I HN 0.433 nan 8.210 nan 0.000 0.444 170 Y N 3.381 123.689 120.300 0.013 0.000 2.409 170 Y HA 0.616 5.167 4.550 0.000 0.000 0.343 170 Y C 0.584 176.511 175.900 0.045 0.000 0.973 170 Y CA -0.733 57.385 58.100 0.030 0.000 1.064 170 Y CB 2.232 40.714 38.460 0.037 0.000 1.207 170 Y HN 0.490 nan 8.280 nan 0.000 0.452 171 T N 0.916 115.574 114.554 0.174 0.000 2.896 171 T HA 0.348 4.699 4.350 0.000 0.000 0.297 171 T C -0.345 174.419 174.700 0.107 0.000 1.108 171 T CA -0.615 61.559 62.100 0.124 0.000 1.004 171 T CB 1.331 70.245 68.868 0.078 0.000 1.159 171 T HN 0.714 nan 8.240 nan 0.000 0.499 172 E N 2.477 122.729 120.200 0.086 0.000 2.569 172 E HA 0.244 4.594 4.350 0.000 0.000 0.205 172 E C 0.060 176.689 176.600 0.049 0.000 1.006 172 E CA -0.171 56.267 56.400 0.063 0.000 0.985 172 E CB 0.277 30.010 29.700 0.055 0.000 1.060 172 E HN 0.572 nan 8.360 nan 0.000 0.460 173 L N 1.891 123.143 121.223 0.049 0.000 2.485 173 L HA -0.006 4.334 4.340 0.000 0.000 0.275 173 L C 1.149 178.038 176.870 0.031 0.000 1.207 173 L CA 0.274 55.137 54.840 0.038 0.000 0.855 173 L CB 0.308 42.389 42.059 0.037 0.000 1.114 173 L HN -0.117 nan 8.230 nan 0.000 0.485 174 E N 1.643 121.859 120.200 0.026 0.000 2.481 174 E HA -0.054 4.296 4.350 0.000 0.000 0.263 174 E C 0.918 177.530 176.600 0.020 0.000 0.992 174 E CA 0.119 56.532 56.400 0.021 0.000 0.938 174 E CB 0.881 30.591 29.700 0.017 0.000 0.933 174 E HN 0.595 nan 8.360 nan 0.000 0.453 175 S N 2.539 118.250 115.700 0.018 0.000 2.348 175 S HA -0.200 4.271 4.470 0.000 0.000 0.221 175 S C 1.332 175.940 174.600 0.013 0.000 1.033 175 S CA 1.618 59.828 58.200 0.016 0.000 1.010 175 S CB -0.150 63.059 63.200 0.015 0.000 0.891 175 S HN 0.563 nan 8.310 nan 0.000 0.442 176 N N 1.940 120.647 118.700 0.012 0.000 2.571 176 N HA 0.107 4.847 4.740 0.000 0.000 0.189 176 N C 0.743 176.259 175.510 0.010 0.000 1.154 176 N CA 0.788 53.844 53.050 0.010 0.000 0.907 176 N CB -0.392 38.100 38.487 0.009 0.000 0.977 176 N HN 0.331 nan 8.380 nan 0.000 0.449 177 A N -0.557 122.270 122.820 0.012 0.000 2.278 177 A HA 0.568 4.888 4.320 0.000 0.000 0.212 177 A C 2.094 179.684 177.584 0.011 0.000 1.213 177 A CA 0.399 52.443 52.037 0.012 0.000 0.840 177 A CB -0.504 18.505 19.000 0.014 0.000 0.866 177 A HN 0.387 nan 8.150 nan 0.000 0.489 178 A N 0.153 122.979 122.820 0.010 0.000 1.898 178 A HA 0.176 4.496 4.320 0.000 0.000 0.216 178 A C 2.416 180.003 177.584 0.006 0.000 1.181 178 A CA 1.756 53.798 52.037 0.009 0.000 0.620 178 A CB -0.765 18.240 19.000 0.008 0.000 0.819 178 A HN 0.943 nan 8.150 nan 0.000 0.442 179 A N 0.493 123.316 122.820 0.005 0.000 1.873 179 A HA -0.130 4.190 4.320 0.000 0.000 0.215 179 A C 1.677 179.263 177.584 0.004 0.000 1.186 179 A CA 1.889 53.928 52.037 0.004 0.000 0.616 179 A CB -0.740 18.262 19.000 0.003 0.000 0.823 179 A HN 0.500 nan 8.150 nan 0.000 0.442 180 D N -0.128 120.275 120.400 0.005 0.000 2.104 180 D HA -0.137 4.503 4.640 0.000 0.000 0.194 180 D C 1.603 177.907 176.300 0.006 0.000 0.994 180 D CA 1.066 55.069 54.000 0.005 0.000 0.830 180 D CB -0.208 40.596 40.800 0.007 0.000 0.959 180 D HN 0.271 nan 8.370 nan 0.000 0.452 181 L N 0.045 121.272 121.223 0.007 0.000 2.131 181 L HA 0.068 4.409 4.340 0.000 0.000 0.206 181 L C 2.161 179.034 176.870 0.005 0.000 1.087 181 L CA 0.977 55.822 54.840 0.008 0.000 0.767 181 L CB -0.798 41.268 42.059 0.012 0.000 0.917 181 L HN 0.128 nan 8.230 nan 0.000 0.441 182 L N -0.600 120.625 121.223 0.003 0.000 1.989 182 L HA -0.276 4.064 4.340 0.000 0.000 0.211 182 L C 2.287 179.155 176.870 -0.003 0.000 1.071 182 L CA 1.687 56.526 54.840 -0.001 0.000 0.749 182 L CB -0.548 41.511 42.059 -0.001 0.000 0.890 182 L HN 0.371 nan 8.230 nan 0.000 0.431 183 N N 0.117 118.816 118.700 -0.001 0.000 2.137 183 N HA -0.213 4.527 4.740 0.000 0.000 0.190 183 N C 1.562 177.070 175.510 -0.003 0.000 1.017 183 N CA 1.520 54.568 53.050 -0.002 0.000 0.859 183 N CB -0.045 38.441 38.487 -0.001 0.000 1.002 183 N HN 0.331 nan 8.380 nan 0.000 0.428 184 A N -1.243 121.576 122.820 -0.001 0.000 2.206 184 A HA 0.352 4.672 4.320 0.000 0.000 0.211 184 A C 1.415 178.997 177.584 -0.003 0.000 1.158 184 A CA 0.811 52.847 52.037 -0.001 0.000 0.761 184 A CB -0.544 18.458 19.000 0.003 0.000 0.801 184 A HN 0.563 nan 8.150 nan 0.000 0.473 185 G N -1.289 107.507 108.800 -0.005 0.000 2.135 185 G HA2 -0.147 3.813 3.960 0.000 0.000 0.183 185 G HA3 -0.147 3.813 3.960 0.000 0.000 0.183 185 G C 0.014 174.908 174.900 -0.011 0.000 1.004 185 G CA -0.030 45.063 45.100 -0.011 0.000 0.677 185 G HN 0.493 nan 8.290 nan 0.000 0.512 186 L N 0.894 122.115 121.223 -0.004 0.000 2.559 186 L HA 0.316 4.656 4.340 0.000 0.000 0.274 186 L C 0.199 177.064 176.870 -0.008 0.000 1.205 186 L CA 0.805 55.645 54.840 -0.000 0.000 0.907 186 L CB 0.509 42.573 42.059 0.008 0.000 1.153 186 L HN 0.498 nan 8.230 nan 0.000 0.490 187 N N 3.324 122.016 118.700 -0.014 0.000 2.598 187 N HA 0.635 5.375 4.740 0.000 0.000 0.263 187 N C -1.995 173.489 175.510 -0.043 0.000 1.254 187 N CA -0.399 52.634 53.050 -0.028 0.000 0.863 187 N CB 2.287 40.746 38.487 -0.046 0.000 1.586 187 N HN 0.625 nan 8.380 nan 0.000 0.491 188 A N 1.359 124.149 122.820 -0.050 0.000 2.486 188 A HA 0.584 4.904 4.320 0.000 0.000 0.300 188 A C -1.899 175.627 177.584 -0.098 0.000 1.048 188 A CA -0.393 51.565 52.037 -0.131 0.000 0.696 188 A CB 1.426 20.417 19.000 -0.015 0.000 1.278 188 A HN 0.829 nan 8.150 nan 0.000 0.405 189 H N 0.250 119.077 119.070 -0.405 0.000 2.856 189 H HA 0.629 5.185 4.556 0.000 0.000 0.355 189 H C -1.856 173.320 175.328 -0.252 0.000 1.079 189 H CA -0.363 55.532 56.048 -0.254 0.000 1.240 189 H CB 1.789 31.426 29.762 -0.208 0.000 1.701 189 H HN 0.491 nan 8.280 nan 0.000 0.527 190 V N 4.878 124.506 119.914 -0.476 0.000 2.448 190 V HA 0.304 4.424 4.120 0.000 0.000 0.295 190 V C -0.248 175.598 176.094 -0.414 0.000 1.025 190 V CA -0.885 61.274 62.300 -0.235 0.000 0.859 190 V CB 1.501 33.360 31.823 0.060 0.000 0.988 190 V HN 0.740 nan 8.190 nan 0.000 0.431 191 E N 4.776 124.833 120.200 -0.238 0.000 2.174 191 E HA 0.592 4.942 4.350 0.000 0.000 0.282 191 E C -0.819 175.732 176.600 -0.081 0.000 0.992 191 E CA -0.194 56.120 56.400 -0.143 0.000 0.803 191 E CB 2.267 31.942 29.700 -0.042 0.000 1.090 191 E HN 0.567 nan 8.360 nan 0.000 0.396 192 I N 1.769 122.265 120.570 -0.123 0.000 2.740 192 I HA 0.311 4.481 4.170 0.000 0.000 0.303 192 I C 0.082 176.122 176.117 -0.129 0.000 1.044 192 I CA -1.133 60.065 61.300 -0.170 0.000 1.064 192 I CB 1.709 39.484 38.000 -0.375 0.000 1.249 192 I HN 0.209 nan 8.210 nan 0.000 0.433 193 N N 1.373 120.005 118.700 -0.114 0.000 2.421 193 N HA 0.240 4.980 4.740 0.000 0.000 0.285 193 N C -0.080 175.371 175.510 -0.099 0.000 1.027 193 N CA -0.048 52.954 53.050 -0.080 0.000 0.918 193 N CB 1.596 40.057 38.487 -0.043 0.000 1.152 193 N HN 0.536 nan 8.380 nan 0.000 0.485 194 S N 2.524 118.176 115.700 -0.081 0.000 2.679 194 S HA 0.281 4.751 4.470 0.000 0.000 0.233 194 S C 0.160 174.732 174.600 -0.048 0.000 0.951 194 S CA -0.124 58.031 58.200 -0.075 0.000 0.973 194 S CB -0.459 62.699 63.200 -0.070 0.000 0.778 194 S HN 0.619 nan 8.310 nan 0.000 0.477 195 R N 0.000 120.477 120.500 -0.038 0.000 2.786 195 R HA 0.000 4.340 4.340 0.000 0.000 0.208 195 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 195 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535