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 3h8t_1_A DATA FIRST_RESID 35 DATA SEQUENCE EAVTKTVTID ASKYETWQYF SFSKGEVVNV TDYKNDLNWD MALHRYDVRL DATA SEQUENCE NCGESGKGKG GAVFSGKTEM DQATTVPTDG YTVDVLGRIT VKYEMGPDGH DATA SEQUENCE QMEYEEQGFS EVITGKKNAQ GFASGGWLEF SHGPAGPTYK LSKRVFFVRG DATA SEQUENCE ADGNIAKVQF TDYQDAELKK GVITFTYTYP VK 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.576 176.600 -0.040 0.000 1.382 35 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 35 E CB 0.000 29.686 29.700 -0.022 0.000 0.812 36 A N 1.116 123.912 122.820 -0.039 0.000 2.450 36 A HA 0.480 4.803 4.320 0.006 0.000 0.255 36 A C -0.189 177.373 177.584 -0.036 0.000 1.096 36 A CA -0.095 51.916 52.037 -0.042 0.000 0.778 36 A CB 0.257 19.242 19.000 -0.025 0.000 1.031 36 A HN 0.162 nan 8.150 nan 0.000 0.494 37 V N 2.588 122.476 119.914 -0.045 0.000 2.513 37 V HA 0.476 4.600 4.120 0.006 0.000 0.299 37 V C 0.308 176.321 176.094 -0.134 0.000 1.035 37 V CA -0.373 61.888 62.300 -0.066 0.000 0.889 37 V CB 2.054 33.849 31.823 -0.046 0.000 0.988 37 V HN 0.945 nan 8.190 nan 0.000 0.440 38 T N 5.450 119.928 114.554 -0.126 0.000 2.771 38 T HA 0.566 4.920 4.350 0.006 0.000 0.281 38 T C -0.434 174.161 174.700 -0.175 0.000 0.982 38 T CA -0.636 61.365 62.100 -0.164 0.000 0.978 38 T CB 0.876 69.690 68.868 -0.090 0.000 0.930 38 T HN 0.583 nan 8.240 nan 0.000 0.447 39 K N 1.134 121.383 120.400 -0.251 0.000 2.482 39 K HA 0.627 4.950 4.320 0.006 0.000 0.257 39 K C -0.508 176.037 176.600 -0.092 0.000 0.969 39 K CA -0.856 55.342 56.287 -0.148 0.000 0.842 39 K CB 2.349 34.781 32.500 -0.112 0.000 1.359 39 K HN 0.498 nan 8.250 nan 0.000 0.441 40 T N 0.661 115.156 114.554 -0.100 0.000 2.902 40 T HA 0.550 4.903 4.350 0.006 0.000 0.283 40 T C -1.118 173.419 174.700 -0.272 0.000 1.009 40 T CA -0.547 61.441 62.100 -0.186 0.000 1.051 40 T CB 0.816 69.593 68.868 -0.151 0.000 0.999 40 T HN 0.205 nan 8.240 nan 0.000 0.474 41 V N 4.089 123.648 119.914 -0.591 0.000 2.638 41 V HA 0.558 4.681 4.120 0.006 0.000 0.306 41 V C -0.162 175.546 176.094 -0.643 0.000 1.052 41 V CA -0.798 61.080 62.300 -0.703 0.000 0.885 41 V CB 2.371 33.401 31.823 -1.321 0.000 0.999 41 V HN 1.035 nan 8.190 nan 0.000 0.424 42 T N 5.874 120.222 114.554 -0.343 0.000 2.824 42 T HA 0.738 5.092 4.350 0.006 0.000 0.282 42 T C -0.598 174.020 174.700 -0.138 0.000 0.993 42 T CA -0.201 61.769 62.100 -0.217 0.000 0.967 42 T CB 1.150 69.937 68.868 -0.135 0.000 0.960 42 T HN 0.413 nan 8.240 nan 0.000 0.441 43 I N 2.294 122.813 120.570 -0.085 0.000 2.533 43 I HA 0.284 4.457 4.170 0.006 0.000 0.290 43 I C -0.703 175.397 176.117 -0.028 0.000 1.056 43 I CA -0.926 60.354 61.300 -0.033 0.000 1.057 43 I CB 2.203 40.205 38.000 0.004 0.000 1.240 43 I HN 0.488 nan 8.210 nan 0.000 0.423 44 D N 5.918 126.297 120.400 -0.035 0.000 2.374 44 D HA 0.321 4.965 4.640 0.006 0.000 0.240 44 D C 0.187 176.430 176.300 -0.096 0.000 1.229 44 D CA 0.006 53.971 54.000 -0.059 0.000 0.895 44 D CB 1.368 42.136 40.800 -0.053 0.000 1.046 44 D HN 0.621 nan 8.370 nan 0.000 0.498 45 A N 3.046 125.779 122.820 -0.144 0.000 2.713 45 A HA 0.155 4.478 4.320 0.006 0.000 0.296 45 A C 1.581 178.922 177.584 -0.404 0.000 1.255 45 A CA -0.008 51.882 52.037 -0.244 0.000 0.955 45 A CB -0.262 18.599 19.000 -0.233 0.000 1.149 45 A HN 0.472 nan 8.150 nan 0.000 0.538 46 S N -0.372 115.131 115.700 -0.329 0.000 2.453 46 S HA -0.022 4.451 4.470 0.006 0.000 0.231 46 S C 0.927 175.214 174.600 -0.522 0.000 1.005 46 S CA 0.515 58.462 58.200 -0.421 0.000 0.949 46 S CB -0.338 62.713 63.200 -0.249 0.000 0.774 46 S HN 0.538 nan 8.310 nan 0.000 0.510 47 K N 0.264 120.443 120.400 -0.369 0.000 2.412 47 K HA 0.123 4.446 4.320 0.006 0.000 0.281 47 K C -0.079 176.289 176.600 -0.387 0.000 1.027 47 K CA -0.227 55.902 56.287 -0.263 0.000 0.989 47 K CB 0.259 32.683 32.500 -0.127 0.000 0.935 47 K HN 0.247 nan 8.250 nan 0.000 0.475 48 Y N 2.279 122.464 120.300 -0.192 0.000 2.420 48 Y HA -0.070 4.483 4.550 0.005 0.000 0.292 48 Y C 1.384 177.311 175.900 0.045 0.000 1.119 48 Y CA 0.751 58.779 58.100 -0.119 0.000 1.229 48 Y CB 0.371 38.781 38.460 -0.085 0.000 1.026 48 Y HN 0.732 nan 8.280 nan 0.000 0.554 49 E N -0.403 119.874 120.200 0.129 0.000 2.285 49 E HA -0.015 4.338 4.350 0.006 0.000 0.194 49 E C 0.690 177.330 176.600 0.067 0.000 0.997 49 E CA 0.989 57.442 56.400 0.087 0.000 0.845 49 E CB 0.059 29.799 29.700 0.066 0.000 0.782 49 E HN 0.348 nan 8.360 nan 0.000 0.491 50 T N -3.434 111.147 114.554 0.046 0.000 2.864 50 T HA 0.581 4.934 4.350 0.006 0.000 0.289 50 T C -1.150 173.547 174.700 -0.004 0.000 1.082 50 T CA -1.060 61.088 62.100 0.080 0.000 1.009 50 T CB 0.981 69.895 68.868 0.076 0.000 1.234 50 T HN 0.004 nan 8.240 nan 0.000 0.526 51 W N 0.444 121.676 121.300 -0.113 0.000 2.639 51 W HA 0.588 5.251 4.660 0.005 0.000 0.347 51 W C -0.234 176.097 176.519 -0.314 0.000 1.067 51 W CA -0.718 56.446 57.345 -0.300 0.000 1.218 51 W CB 1.529 30.591 29.460 -0.662 0.000 1.393 51 W HN 0.461 nan 8.180 nan 0.000 0.557 52 Q N 2.191 121.921 119.800 -0.117 0.000 2.314 52 Q HA 0.282 4.626 4.340 0.006 0.000 0.259 52 Q C -1.339 174.544 176.000 -0.194 0.000 0.951 52 Q CA -0.739 55.023 55.803 -0.068 0.000 0.909 52 Q CB 1.332 30.062 28.738 -0.013 0.000 1.236 52 Q HN 0.448 nan 8.270 nan 0.000 0.444 53 Y N 1.846 122.177 120.300 0.052 0.000 2.342 53 Y HA 0.453 5.006 4.550 0.005 0.000 0.334 53 Y C -0.442 175.570 175.900 0.187 0.000 1.067 53 Y CA -0.722 57.398 58.100 0.033 0.000 1.128 53 Y CB 1.223 39.598 38.460 -0.141 0.000 1.200 53 Y HN 0.509 nan 8.280 nan 0.000 0.464 54 F N 2.040 122.093 119.950 0.171 0.000 2.551 54 F HA 0.586 5.116 4.527 0.005 0.000 0.316 54 F C -0.564 175.239 175.800 0.004 0.000 1.089 54 F CA -0.752 57.302 58.000 0.091 0.000 0.915 54 F CB 1.742 40.789 39.000 0.079 0.000 1.186 54 F HN 0.307 nan 8.300 nan 0.000 0.456 55 S N 5.741 120.955 115.700 -0.810 0.000 2.433 55 S HA 0.366 4.840 4.470 0.006 0.000 0.310 55 S C 0.838 174.915 174.600 -0.872 0.000 1.097 55 S CA -0.543 57.266 58.200 -0.650 0.000 1.103 55 S CB 0.222 63.213 63.200 -0.349 0.000 0.992 55 S HN 0.698 nan 8.310 nan 0.000 0.469 56 F N 2.729 122.353 119.950 -0.543 0.000 2.134 56 F HA -0.123 4.407 4.527 0.005 0.000 0.299 56 F C 2.907 178.527 175.800 -0.299 0.000 1.097 56 F CA 0.925 58.611 58.000 -0.524 0.000 1.264 56 F CB -0.187 38.192 39.000 -1.036 0.000 1.001 56 F HN 0.740 nan 8.300 nan 0.000 0.479 57 S N 0.217 115.911 115.700 -0.010 0.000 2.387 57 S HA -0.136 4.337 4.470 0.006 0.000 0.226 57 S C 1.688 176.349 174.600 0.101 0.000 1.026 57 S CA 0.739 59.057 58.200 0.198 0.000 0.972 57 S CB -0.425 62.911 63.200 0.226 0.000 0.814 57 S HN 0.343 nan 8.310 nan 0.000 0.477 58 K N 0.904 121.285 120.400 -0.031 0.000 2.228 58 K HA 0.147 4.470 4.320 0.006 0.000 0.202 58 K C 1.404 177.992 176.600 -0.021 0.000 1.051 58 K CA 0.524 56.788 56.287 -0.038 0.000 0.960 58 K CB -0.587 31.859 32.500 -0.091 0.000 0.743 58 K HN 0.596 nan 8.250 nan 0.000 0.458 59 G N 2.266 111.017 108.800 -0.082 0.000 2.198 59 G HA2 -0.273 3.690 3.960 0.006 0.000 0.260 59 G HA3 -0.273 3.690 3.960 0.006 0.000 0.260 59 G C -0.452 174.513 174.900 0.108 0.000 1.025 59 G CA 0.561 45.736 45.100 0.126 0.000 0.769 59 G HN 0.405 nan 8.290 nan 0.000 0.507 60 E N -1.579 118.495 120.200 -0.210 0.000 2.393 60 E HA 0.530 4.883 4.350 0.006 0.000 0.273 60 E C -0.070 176.524 176.600 -0.010 0.000 0.918 60 E CA -1.151 55.264 56.400 0.026 0.000 0.773 60 E CB 2.416 32.125 29.700 0.015 0.000 1.275 60 E HN 0.090 nan 8.360 nan 0.000 0.451 61 V N 2.098 122.146 119.914 0.224 0.000 2.655 61 V HA 0.104 4.227 4.120 0.006 0.000 0.300 61 V C 0.169 176.329 176.094 0.109 0.000 1.044 61 V CA -0.050 62.385 62.300 0.224 0.000 1.095 61 V CB 0.579 32.528 31.823 0.209 0.000 0.952 61 V HN 0.455 nan 8.190 nan 0.000 0.485 62 V N 2.260 122.245 119.914 0.117 0.000 2.815 62 V HA 0.625 4.748 4.120 0.006 0.000 0.314 62 V C -0.266 175.883 176.094 0.092 0.000 1.064 62 V CA -1.229 61.118 62.300 0.080 0.000 0.952 62 V CB 1.932 33.790 31.823 0.058 0.000 1.020 62 V HN 0.760 nan 8.190 nan 0.000 0.439 63 N N 1.482 120.210 118.700 0.047 0.000 2.444 63 N HA 0.575 5.318 4.740 0.006 0.000 0.271 63 N C -1.067 174.418 175.510 -0.042 0.000 1.069 63 N CA -0.181 52.882 53.050 0.023 0.000 0.965 63 N CB 1.391 39.889 38.487 0.019 0.000 1.092 63 N HN 0.719 nan 8.380 nan 0.000 0.476 64 V N 2.841 122.676 119.914 -0.132 0.000 2.482 64 V HA 0.266 4.389 4.120 0.006 0.000 0.295 64 V C 0.837 176.791 176.094 -0.234 0.000 1.026 64 V CA -0.568 61.551 62.300 -0.301 0.000 0.856 64 V CB 1.320 32.604 31.823 -0.900 0.000 1.001 64 V HN 0.955 nan 8.190 nan 0.000 0.424 65 T N -1.300 113.177 114.554 -0.128 0.000 3.001 65 T HA 0.169 4.523 4.350 0.006 0.000 0.251 65 T C 0.320 174.989 174.700 -0.052 0.000 1.040 65 T CA 0.324 62.385 62.100 -0.065 0.000 0.985 65 T CB 0.255 69.104 68.868 -0.031 0.000 1.011 65 T HN 0.475 nan 8.240 nan 0.000 0.509 66 D N 1.043 121.397 120.400 -0.077 0.000 2.552 66 D HA 0.218 4.862 4.640 0.006 0.000 0.285 66 D C 0.642 176.884 176.300 -0.097 0.000 1.206 66 D CA -1.041 52.910 54.000 -0.082 0.000 0.826 66 D CB 0.054 40.814 40.800 -0.066 0.000 1.179 66 D HN 0.391 nan 8.370 nan 0.000 0.508 67 Y N 0.940 121.120 120.300 -0.199 0.000 2.333 67 Y HA 0.035 4.588 4.550 0.005 0.000 0.290 67 Y C 1.440 177.451 175.900 0.185 0.000 1.144 67 Y CA 0.963 58.938 58.100 -0.207 0.000 1.228 67 Y CB -0.137 37.962 38.460 -0.603 0.000 0.985 67 Y HN -0.014 nan 8.280 nan 0.000 0.542 68 K N 0.210 120.305 120.400 -0.508 0.000 2.486 68 K HA -0.067 4.256 4.320 0.006 0.000 0.194 68 K C 0.282 176.824 176.600 -0.097 0.000 1.033 68 K CA 0.785 56.883 56.287 -0.315 0.000 1.004 68 K CB -0.084 32.131 32.500 -0.476 0.000 0.798 68 K HN 0.265 nan 8.250 nan 0.000 0.495 69 N N 1.270 119.938 118.700 -0.054 0.000 2.646 69 N HA 0.016 4.760 4.740 0.006 0.000 0.296 69 N C -2.169 173.344 175.510 0.005 0.000 1.886 69 N CA -0.198 52.831 53.050 -0.035 0.000 0.855 69 N CB 0.491 38.942 38.487 -0.060 0.000 1.336 69 N HN -0.085 nan 8.380 nan 0.000 0.496 70 D N 0.635 121.070 120.400 0.060 0.000 2.591 70 D HA 0.187 4.830 4.640 0.006 0.000 0.222 70 D C 0.080 176.365 176.300 -0.025 0.000 1.360 70 D CA -0.322 53.726 54.000 0.079 0.000 0.967 70 D CB 1.121 42.035 40.800 0.189 0.000 1.456 70 D HN 0.150 nan 8.370 nan 0.000 0.588 71 L N 3.164 124.332 121.223 -0.092 0.000 2.612 71 L HA 0.186 4.529 4.340 0.006 0.000 0.230 71 L C 1.558 178.315 176.870 -0.188 0.000 1.140 71 L CA 0.057 54.776 54.840 -0.202 0.000 0.896 71 L CB -0.190 41.785 42.059 -0.140 0.000 1.065 71 L HN 0.233 nan 8.230 nan 0.000 0.447 72 N N 0.800 119.458 118.700 -0.069 0.000 2.398 72 N HA -0.063 4.681 4.740 0.006 0.000 0.188 72 N C -0.109 175.422 175.510 0.034 0.000 1.122 72 N CA 0.024 53.066 53.050 -0.014 0.000 0.866 72 N CB 0.404 38.910 38.487 0.032 0.000 0.970 72 N HN 0.323 nan 8.380 nan 0.000 0.462 73 W N -0.612 120.629 121.300 -0.098 0.000 2.689 73 W HA 0.506 5.169 4.660 0.005 0.000 0.340 73 W C -0.745 175.679 176.519 -0.159 0.000 1.060 73 W CA -0.675 56.613 57.345 -0.095 0.000 1.218 73 W CB 0.803 30.292 29.460 0.048 0.000 1.410 73 W HN -0.213 nan 8.180 nan 0.000 0.528 74 D N 1.261 121.556 120.400 -0.176 0.000 2.482 74 D HA 0.144 4.787 4.640 0.006 0.000 0.251 74 D C 0.025 176.153 176.300 -0.288 0.000 1.073 74 D CA 0.542 54.203 54.000 -0.564 0.000 0.892 74 D CB 1.509 41.527 40.800 -1.303 0.000 1.202 74 D HN 0.308 nan 8.370 nan 0.000 0.496 75 M N 0.713 120.337 119.600 0.040 0.000 2.371 75 M HA 0.535 5.018 4.480 0.006 0.000 0.287 75 M C -2.249 174.195 176.300 0.239 0.000 1.149 75 M CA -0.435 54.965 55.300 0.165 0.000 0.929 75 M CB 2.778 35.386 32.600 0.014 0.000 1.683 75 M HN -0.106 nan 8.290 nan 0.000 0.470 76 A N 4.834 127.726 122.820 0.121 0.000 2.401 76 A HA 0.910 5.233 4.320 0.006 0.000 0.310 76 A C -1.902 175.765 177.584 0.137 0.000 1.075 76 A CA -0.701 51.249 52.037 -0.145 0.000 0.746 76 A CB 1.485 19.963 19.000 -0.870 0.000 1.277 76 A HN 0.845 nan 8.150 nan 0.000 0.425 77 L N 2.658 123.945 121.223 0.105 0.000 2.362 77 L HA 0.581 4.924 4.340 0.006 0.000 0.271 77 L C -0.496 176.283 176.870 -0.152 0.000 1.002 77 L CA -0.673 54.210 54.840 0.072 0.000 0.818 77 L CB 2.091 44.156 42.059 0.011 0.000 1.298 77 L HN 0.903 nan 8.230 nan 0.000 0.420 78 H N 4.566 123.255 119.070 -0.635 0.000 3.181 78 H HA 0.390 4.949 4.556 0.006 0.000 0.331 78 H C -0.104 174.773 175.328 -0.753 0.000 0.988 78 H CA -0.334 55.104 56.048 -1.015 0.000 1.449 78 H CB 1.200 29.651 29.762 -2.186 0.000 1.749 78 H HN 0.690 nan 8.280 nan 0.000 0.501 79 R N 2.567 122.412 120.500 -1.092 0.000 3.812 79 R HA -0.334 4.009 4.340 0.006 0.000 0.448 79 R C 0.291 176.174 176.300 -0.695 0.000 0.241 79 R CA 2.322 57.751 56.100 -1.118 0.000 1.418 79 R CB -1.727 27.756 30.300 -1.361 0.000 0.951 79 R HN 0.788 nan 8.270 nan 0.000 0.584 80 Y N 1.801 121.981 120.300 -0.200 0.000 2.524 80 Y HA 0.262 4.815 4.550 0.005 0.000 0.266 80 Y C 0.329 176.317 175.900 0.146 0.000 1.180 80 Y CA -0.582 57.562 58.100 0.073 0.000 1.244 80 Y CB 0.417 38.752 38.460 -0.209 0.000 1.125 80 Y HN 0.124 nan 8.280 nan 0.000 0.524 81 D N 0.991 121.439 120.400 0.081 0.000 2.264 81 D HA 0.343 4.986 4.640 0.006 0.000 0.249 81 D C -0.431 176.035 176.300 0.277 0.000 1.070 81 D CA 0.108 54.220 54.000 0.186 0.000 0.912 81 D CB 2.855 43.703 40.800 0.081 0.000 1.193 81 D HN -0.159 nan 8.370 nan 0.000 0.427 82 V N 1.779 121.929 119.914 0.393 0.000 2.656 82 V HA 0.452 4.575 4.120 0.006 0.000 0.307 82 V C 0.039 176.345 176.094 0.354 0.000 1.051 82 V CA -0.897 61.592 62.300 0.316 0.000 0.893 82 V CB 2.400 34.257 31.823 0.058 0.000 0.999 82 V HN 0.450 nan 8.190 nan 0.000 0.426 83 R N 4.211 124.871 120.500 0.267 0.000 2.686 83 R HA 0.847 5.191 4.340 0.006 0.000 0.286 83 R C -1.913 174.517 176.300 0.217 0.000 0.969 83 R CA -0.615 55.534 56.100 0.081 0.000 0.898 83 R CB 1.773 31.802 30.300 -0.451 0.000 1.183 83 R HN 0.714 nan 8.270 nan 0.000 0.456 84 L N 1.824 123.184 121.223 0.229 0.000 2.301 84 L HA 0.421 4.764 4.340 0.006 0.000 0.264 84 L C -0.141 176.791 176.870 0.104 0.000 1.016 84 L CA -1.265 53.693 54.840 0.196 0.000 0.821 84 L CB 1.819 43.928 42.059 0.084 0.000 1.346 84 L HN 0.618 nan 8.230 nan 0.000 0.429 85 N N 1.656 120.153 118.700 -0.339 0.000 3.034 85 N HA 0.327 5.071 4.740 0.006 0.000 0.265 85 N C -1.171 174.179 175.510 -0.267 0.000 1.166 85 N CA -0.103 52.538 53.050 -0.681 0.000 1.081 85 N CB -0.205 37.498 38.487 -1.307 0.000 1.378 85 N HN 0.716 nan 8.380 nan 0.000 0.520 86 C N -1.539 117.718 119.300 -0.073 0.000 3.165 86 C HA 0.785 5.248 4.460 0.006 0.000 0.345 86 C C 1.092 176.094 174.990 0.021 0.000 1.367 86 C CA -0.331 58.667 59.018 -0.034 0.000 1.205 86 C CB 0.771 28.494 27.740 -0.028 0.000 1.447 86 C HN 0.663 nan 8.230 nan 0.000 0.451 87 G N 0.857 109.666 108.800 0.014 0.000 2.611 87 G HA2 -0.217 3.746 3.960 0.006 0.000 0.301 87 G HA3 -0.217 3.746 3.960 0.006 0.000 0.301 87 G C 0.506 175.432 174.900 0.043 0.000 1.233 87 G CA 0.941 46.057 45.100 0.026 0.000 0.993 87 G HN 1.223 nan 8.290 nan 0.000 0.553 88 E N 0.689 120.926 120.200 0.061 0.000 2.482 88 E HA 0.091 4.444 4.350 0.006 0.000 0.196 88 E C 2.431 179.107 176.600 0.126 0.000 1.047 88 E CA 1.051 57.499 56.400 0.080 0.000 0.869 88 E CB 0.080 29.837 29.700 0.094 0.000 0.836 88 E HN 0.313 nan 8.360 nan 0.000 0.520 89 S N -0.597 115.201 115.700 0.163 0.000 2.502 89 S HA 0.302 4.775 4.470 0.006 0.000 0.215 89 S C 0.659 175.493 174.600 0.391 0.000 1.009 89 S CA 0.347 58.737 58.200 0.317 0.000 0.908 89 S CB 1.245 64.625 63.200 0.300 0.000 0.801 89 S HN 0.344 nan 8.310 nan 0.000 0.505 90 G N 1.352 110.265 108.800 0.189 0.000 2.356 90 G HA2 0.338 4.302 3.960 0.006 0.000 0.294 90 G HA3 0.338 4.302 3.960 0.006 0.000 0.294 90 G C -0.631 174.265 174.900 -0.006 0.000 1.423 90 G CA -0.662 44.513 45.100 0.124 0.000 0.806 90 G HN 0.096 nan 8.290 nan 0.000 0.527 91 K N -0.532 119.838 120.400 -0.050 0.000 2.404 91 K HA 0.381 4.704 4.320 0.006 0.000 0.194 91 K C 1.047 177.587 176.600 -0.099 0.000 1.023 91 K CA 0.380 56.627 56.287 -0.066 0.000 1.094 91 K CB 0.740 33.204 32.500 -0.060 0.000 0.841 91 K HN 0.650 nan 8.250 nan 0.000 0.523 92 G N 1.531 110.235 108.800 -0.161 0.000 2.553 92 G HA2 0.063 4.027 3.960 0.006 0.000 0.278 92 G HA3 0.063 4.027 3.960 0.006 0.000 0.278 92 G C -0.326 174.494 174.900 -0.133 0.000 1.349 92 G CA -0.760 44.227 45.100 -0.187 0.000 1.037 92 G HN 0.201 nan 8.290 nan 0.000 0.508 93 K N 0.040 120.364 120.400 -0.127 0.000 2.500 93 K HA 0.203 4.526 4.320 0.006 0.000 0.206 93 K C 1.198 177.746 176.600 -0.088 0.000 1.034 93 K CA -0.138 56.094 56.287 -0.092 0.000 1.179 93 K CB 0.571 33.024 32.500 -0.079 0.000 0.884 93 K HN 0.430 nan 8.250 nan 0.000 0.493 94 G N 0.294 109.036 108.800 -0.098 0.000 2.653 94 G HA2 0.519 4.483 3.960 0.006 0.000 0.265 94 G HA3 0.519 4.483 3.960 0.006 0.000 0.265 94 G C 0.054 174.958 174.900 0.007 0.000 1.237 94 G CA 0.079 45.147 45.100 -0.054 0.000 0.946 94 G HN 0.305 nan 8.290 nan 0.000 0.522 95 G N -2.402 106.453 108.800 0.091 0.000 2.336 95 G HA2 0.635 4.598 3.960 0.006 0.000 0.300 95 G HA3 0.635 4.598 3.960 0.006 0.000 0.300 95 G C -1.211 173.901 174.900 0.352 0.000 1.375 95 G CA 0.195 45.404 45.100 0.181 0.000 0.885 95 G HN 1.813 nan 8.290 nan 0.000 0.599 96 A N -1.198 121.838 122.820 0.361 0.000 2.515 96 A HA 0.986 5.309 4.320 0.006 0.000 0.298 96 A C -1.165 176.560 177.584 0.236 0.000 1.059 96 A CA -0.319 51.928 52.037 0.350 0.000 0.698 96 A CB 2.169 21.268 19.000 0.165 0.000 1.289 96 A HN 2.218 nan 8.150 nan 0.000 0.404 97 V N 2.453 122.470 119.914 0.172 0.000 2.760 97 V HA 0.676 4.799 4.120 0.006 0.000 0.309 97 V C -1.442 174.883 176.094 0.385 0.000 1.077 97 V CA -0.741 61.614 62.300 0.092 0.000 0.910 97 V CB 1.631 33.239 31.823 -0.359 0.000 1.008 97 V HN 1.107 nan 8.190 nan 0.000 0.424 98 F N 5.525 125.622 119.950 0.245 0.000 2.504 98 F HA 0.352 4.882 4.527 0.005 0.000 0.369 98 F C 1.443 177.280 175.800 0.062 0.000 1.082 98 F CA 0.344 58.430 58.000 0.144 0.000 1.216 98 F CB 1.715 40.787 39.000 0.121 0.000 1.108 98 F HN 0.678 nan 8.300 nan 0.000 0.554 99 S N 3.545 119.036 115.700 -0.348 0.000 2.481 99 S HA 0.147 4.621 4.470 0.006 0.000 0.231 99 S C 1.698 175.915 174.600 -0.638 0.000 0.996 99 S CA 0.463 58.504 58.200 -0.266 0.000 0.942 99 S CB -0.691 62.463 63.200 -0.077 0.000 0.768 99 S HN 1.808 nan 8.310 nan 0.000 0.520 100 G N 0.673 108.487 108.800 -1.644 0.000 2.199 100 G HA2 -0.205 3.758 3.960 0.006 0.000 0.254 100 G HA3 -0.205 3.758 3.960 0.006 0.000 0.254 100 G C 0.014 174.596 174.900 -0.528 0.000 0.982 100 G CA 0.403 44.797 45.100 -1.176 0.000 0.632 100 G HN 0.548 nan 8.290 nan 0.000 0.529 101 K N 0.105 120.276 120.400 -0.382 0.000 2.238 101 K HA 0.732 5.055 4.320 0.006 0.000 0.239 101 K C 0.914 177.545 176.600 0.051 0.000 0.987 101 K CA 0.091 56.328 56.287 -0.083 0.000 0.857 101 K CB 1.456 33.914 32.500 -0.071 0.000 1.154 101 K HN 0.380 nan 8.250 nan 0.000 0.439 102 T N -2.709 111.880 114.554 0.059 0.000 3.145 102 T HA 0.281 4.635 4.350 0.006 0.000 0.281 102 T C -0.217 174.508 174.700 0.042 0.000 1.003 102 T CA -0.348 61.795 62.100 0.071 0.000 0.901 102 T CB 0.052 68.971 68.868 0.085 0.000 1.112 102 T HN 0.470 nan 8.240 nan 0.000 0.535 103 E N 0.916 121.127 120.200 0.019 0.000 2.246 103 E HA 0.431 4.784 4.350 0.006 0.000 0.266 103 E C 0.521 177.119 176.600 -0.004 0.000 0.880 103 E CA -0.806 55.602 56.400 0.013 0.000 0.762 103 E CB 1.703 31.413 29.700 0.016 0.000 1.180 103 E HN -0.083 nan 8.360 nan 0.000 0.416 104 M N 1.814 121.409 119.600 -0.007 0.000 2.082 104 M HA -0.160 4.323 4.480 0.006 0.000 0.258 104 M C 1.419 177.716 176.300 -0.006 0.000 1.069 104 M CA 1.709 56.995 55.300 -0.024 0.000 1.102 104 M CB -0.784 31.805 32.600 -0.018 0.000 1.336 104 M HN 0.584 nan 8.290 nan 0.000 0.404 105 D N -0.826 119.577 120.400 0.005 0.000 2.371 105 D HA -0.147 4.496 4.640 0.006 0.000 0.221 105 D C 1.554 177.866 176.300 0.020 0.000 0.986 105 D CA 0.805 54.813 54.000 0.014 0.000 0.899 105 D CB -0.327 40.479 40.800 0.010 0.000 0.902 105 D HN 0.312 nan 8.370 nan 0.000 0.530 106 Q N 0.055 119.864 119.800 0.017 0.000 2.402 106 Q HA 0.255 4.598 4.340 0.006 0.000 0.206 106 Q C 0.555 176.576 176.000 0.035 0.000 0.919 106 Q CA 0.498 56.312 55.803 0.019 0.000 0.923 106 Q CB 0.414 29.157 28.738 0.008 0.000 1.048 106 Q HN 0.402 nan 8.270 nan 0.000 0.515 107 A N 1.763 124.614 122.820 0.051 0.000 2.923 107 A HA 0.282 4.605 4.320 0.006 0.000 0.306 107 A C 1.065 178.793 177.584 0.239 0.000 1.542 107 A CA -0.141 51.979 52.037 0.139 0.000 1.225 107 A CB -0.342 18.697 19.000 0.065 0.000 1.147 107 A HN 0.248 nan 8.150 nan 0.000 0.542 108 T N -1.747 112.901 114.554 0.158 0.000 3.023 108 T HA 0.085 4.438 4.350 0.006 0.000 0.249 108 T C 0.778 175.526 174.700 0.080 0.000 1.050 108 T CA 0.742 62.913 62.100 0.118 0.000 1.088 108 T CB -0.156 68.746 68.868 0.056 0.000 0.946 108 T HN 0.370 nan 8.240 nan 0.000 0.480 109 T N 3.192 117.762 114.554 0.028 0.000 2.771 109 T HA 0.548 4.901 4.350 0.006 0.000 0.291 109 T C -0.256 174.263 174.700 -0.302 0.000 0.954 109 T CA -0.516 61.533 62.100 -0.084 0.000 1.045 109 T CB 1.599 70.420 68.868 -0.079 0.000 0.917 109 T HN 0.072 nan 8.240 nan 0.000 0.484 110 V N 7.086 126.780 119.914 -0.367 0.000 2.408 110 V HA 0.237 4.360 4.120 0.006 0.000 0.267 110 V C -1.957 173.871 176.094 -0.444 0.000 1.047 110 V CA -1.915 59.966 62.300 -0.699 0.000 0.937 110 V CB 0.399 32.017 31.823 -0.341 0.000 0.999 110 V HN 0.715 nan 8.190 nan 0.000 0.472 111 P HA 0.143 nan 4.420 nan 0.000 0.269 111 P C 0.911 178.254 177.300 0.071 0.000 1.209 111 P CA -0.019 62.966 63.100 -0.192 0.000 0.776 111 P CB 0.548 32.085 31.700 -0.273 0.000 0.876 112 T N -2.523 112.082 114.554 0.085 0.000 3.037 112 T HA 0.178 4.531 4.350 0.006 0.000 0.251 112 T C 0.060 174.903 174.700 0.238 0.000 1.079 112 T CA 0.325 62.509 62.100 0.140 0.000 1.067 112 T CB -0.186 68.709 68.868 0.046 0.000 0.948 112 T HN 0.266 nan 8.240 nan 0.000 0.496 113 D N -0.959 119.554 120.400 0.190 0.000 2.581 113 D HA 0.589 5.233 4.640 0.006 0.000 0.232 113 D C 0.606 176.946 176.300 0.066 0.000 1.143 113 D CA 0.180 54.277 54.000 0.162 0.000 0.881 113 D CB 1.677 42.522 40.800 0.074 0.000 1.500 113 D HN 0.165 nan 8.370 nan 0.000 0.458 114 G N 0.020 108.876 108.800 0.092 0.000 2.144 114 G HA2 -0.247 3.716 3.960 0.006 0.000 0.218 114 G HA3 -0.247 3.716 3.960 0.006 0.000 0.218 114 G C -0.501 174.404 174.900 0.008 0.000 0.988 114 G CA -0.446 44.666 45.100 0.020 0.000 0.659 114 G HN 0.354 nan 8.290 nan 0.000 0.522 115 Y N 1.371 121.717 120.300 0.077 0.000 2.346 115 Y HA 0.515 5.068 4.550 0.005 0.000 0.330 115 Y C 1.202 177.144 175.900 0.071 0.000 1.178 115 Y CA 0.624 58.781 58.100 0.094 0.000 1.331 115 Y CB 1.165 39.678 38.460 0.089 0.000 1.253 115 Y HN 0.063 nan 8.280 nan 0.000 0.529 116 T N 3.744 118.422 114.554 0.206 0.000 2.829 116 T HA 0.515 4.868 4.350 0.006 0.000 0.280 116 T C -0.386 174.371 174.700 0.095 0.000 0.999 116 T CA -0.861 61.309 62.100 0.117 0.000 0.983 116 T CB 0.897 69.808 68.868 0.072 0.000 0.968 116 T HN 0.534 nan 8.240 nan 0.000 0.446 117 V N 0.075 120.024 119.914 0.058 0.000 2.997 117 V HA 0.589 4.712 4.120 0.006 0.000 0.311 117 V C -0.088 175.999 176.094 -0.011 0.000 1.066 117 V CA -1.011 61.309 62.300 0.032 0.000 1.039 117 V CB 0.688 32.528 31.823 0.028 0.000 1.081 117 V HN 0.656 nan 8.190 nan 0.000 0.467 118 D N 1.454 121.845 120.400 -0.014 0.000 2.443 118 D HA 0.425 5.069 4.640 0.006 0.000 0.239 118 D C 0.202 176.483 176.300 -0.031 0.000 1.136 118 D CA 0.502 54.468 54.000 -0.057 0.000 0.879 118 D CB 1.270 42.077 40.800 0.011 0.000 1.195 118 D HN 0.927 nan 8.370 nan 0.000 0.443 119 V N -0.652 119.217 119.914 -0.076 0.000 3.103 119 V HA 0.545 4.669 4.120 0.006 0.000 0.318 119 V C -0.071 176.136 176.094 0.189 0.000 1.114 119 V CA -1.176 61.143 62.300 0.033 0.000 1.020 119 V CB 1.186 33.018 31.823 0.014 0.000 1.085 119 V HN 0.358 nan 8.190 nan 0.000 0.446 120 L N 1.926 123.268 121.223 0.199 0.000 2.380 120 L HA 0.744 5.087 4.340 0.006 0.000 0.273 120 L C 0.757 177.818 176.870 0.319 0.000 1.138 120 L CA 0.841 55.823 54.840 0.237 0.000 0.832 120 L CB 0.667 42.808 42.059 0.136 0.000 1.124 120 L HN 1.097 nan 8.230 nan 0.000 0.454 121 G N 2.229 111.173 108.800 0.239 0.000 2.649 121 G HA2 0.401 4.364 3.960 0.006 0.000 0.290 121 G HA3 0.401 4.364 3.960 0.006 0.000 0.290 121 G C -1.680 173.115 174.900 -0.176 0.000 1.426 121 G CA -0.876 44.210 45.100 -0.023 0.000 0.794 121 G HN 0.479 nan 8.290 nan 0.000 0.483 122 R N 0.158 120.515 120.500 -0.239 0.000 2.347 122 R HA 0.395 4.739 4.340 0.006 0.000 0.304 122 R C -0.542 175.644 176.300 -0.189 0.000 1.072 122 R CA -0.214 55.773 56.100 -0.188 0.000 0.980 122 R CB 0.258 30.400 30.300 -0.263 0.000 0.986 122 R HN 0.249 nan 8.270 nan 0.000 0.448 123 I N 3.711 124.252 120.570 -0.048 0.000 2.436 123 I HA 0.158 4.331 4.170 0.006 0.000 0.289 123 I C -0.007 176.173 176.117 0.104 0.000 1.010 123 I CA -0.572 60.706 61.300 -0.036 0.000 1.098 123 I CB 1.915 39.877 38.000 -0.062 0.000 1.266 123 I HN 0.590 nan 8.210 nan 0.000 0.434 124 T N 5.841 120.504 114.554 0.181 0.000 2.727 124 T HA 0.221 4.574 4.350 0.006 0.000 0.295 124 T C 1.323 176.136 174.700 0.188 0.000 0.915 124 T CA -0.291 61.937 62.100 0.213 0.000 1.066 124 T CB 0.783 69.797 68.868 0.243 0.000 0.891 124 T HN 0.558 nan 8.240 nan 0.000 0.516 125 V N 0.798 120.733 119.914 0.034 0.000 3.660 125 V HA 0.501 4.624 4.120 0.006 0.000 0.276 125 V C 0.486 176.600 176.094 0.034 0.000 1.317 125 V CA 0.256 62.590 62.300 0.057 0.000 1.097 125 V CB -0.333 31.495 31.823 0.009 0.000 0.863 125 V HN 0.643 nan 8.190 nan 0.000 0.438 126 K N -0.140 120.200 120.400 -0.100 0.000 2.542 126 K HA 0.526 4.850 4.320 0.006 0.000 0.259 126 K C -2.396 174.008 176.600 -0.327 0.000 0.932 126 K CA -0.756 55.435 56.287 -0.159 0.000 0.820 126 K CB 2.978 35.393 32.500 -0.141 0.000 1.345 126 K HN 0.248 nan 8.250 nan 0.000 0.432 127 Y N 1.896 121.858 120.300 -0.564 0.000 2.401 127 Y HA 0.354 4.907 4.550 0.005 0.000 0.330 127 Y C -1.852 173.835 175.900 -0.356 0.000 1.071 127 Y CA -0.386 57.324 58.100 -0.650 0.000 1.049 127 Y CB 1.886 39.515 38.460 -1.385 0.000 1.239 127 Y HN 0.703 nan 8.280 nan 0.000 0.437 128 E N 7.143 127.109 120.200 -0.390 0.000 2.311 128 E HA 0.310 4.664 4.350 0.006 0.000 0.281 128 E C -1.382 175.061 176.600 -0.262 0.000 0.905 128 E CA -0.880 55.406 56.400 -0.190 0.000 0.778 128 E CB 1.344 30.980 29.700 -0.106 0.000 1.240 128 E HN 0.649 nan 8.360 nan 0.000 0.410 129 M N 2.551 122.072 119.600 -0.131 0.000 2.233 129 M HA 0.437 4.920 4.480 0.006 0.000 0.350 129 M C 0.478 176.742 176.300 -0.060 0.000 1.176 129 M CA 0.356 55.604 55.300 -0.086 0.000 1.150 129 M CB 0.715 33.331 32.600 0.027 0.000 1.530 129 M HN 0.780 nan 8.290 nan 0.000 0.459 130 G N 3.166 111.926 108.800 -0.067 0.000 2.731 130 G HA2 0.556 4.519 3.960 0.006 0.000 0.309 130 G HA3 0.556 4.519 3.960 0.006 0.000 0.309 130 G C -2.487 172.385 174.900 -0.047 0.000 1.273 130 G CA -0.467 44.603 45.100 -0.050 0.000 0.798 130 G HN 0.417 nan 8.290 nan 0.000 0.509 131 P HA 0.105 nan 4.420 nan 0.000 0.226 131 P C -0.142 177.133 177.300 -0.042 0.000 1.153 131 P CA 0.955 64.034 63.100 -0.035 0.000 0.777 131 P CB 0.398 32.081 31.700 -0.027 0.000 0.794 132 D N -0.384 119.984 120.400 -0.053 0.000 2.501 132 D HA 0.325 4.969 4.640 0.006 0.000 0.226 132 D C 1.231 177.480 176.300 -0.084 0.000 1.198 132 D CA 0.420 54.386 54.000 -0.057 0.000 0.830 132 D CB 0.728 41.499 40.800 -0.048 0.000 1.014 132 D HN 0.149 nan 8.370 nan 0.000 0.496 133 G N 1.379 110.116 108.800 -0.105 0.000 2.587 133 G HA2 -0.197 3.766 3.960 0.006 0.000 0.212 133 G HA3 -0.197 3.766 3.960 0.006 0.000 0.212 133 G C -0.421 174.370 174.900 -0.182 0.000 1.327 133 G CA -0.782 44.211 45.100 -0.179 0.000 0.898 133 G HN 0.403 nan 8.290 nan 0.000 0.551 134 H N 0.424 119.387 119.070 -0.178 0.000 2.944 134 H HA 0.642 5.201 4.556 0.005 0.000 0.278 134 H C 0.242 175.340 175.328 -0.383 0.000 1.083 134 H CA -0.444 55.349 56.048 -0.425 0.000 1.479 134 H CB 0.589 29.946 29.762 -0.675 0.000 1.486 134 H HN 0.513 nan 8.280 nan 0.000 0.493 135 Q N 3.976 123.633 119.800 -0.238 0.000 2.256 135 Q HA 0.375 4.719 4.340 0.006 0.000 0.254 135 Q C -0.179 175.624 176.000 -0.328 0.000 0.916 135 Q CA -0.087 55.593 55.803 -0.205 0.000 0.932 135 Q CB 1.777 30.419 28.738 -0.160 0.000 1.207 135 Q HN 0.769 nan 8.270 nan 0.000 0.426 136 M N 1.395 120.799 119.600 -0.327 0.000 2.591 136 M HA 0.447 4.930 4.480 0.006 0.000 0.306 136 M C -0.329 175.577 176.300 -0.657 0.000 1.190 136 M CA -0.571 54.420 55.300 -0.515 0.000 0.889 136 M CB 2.460 34.720 32.600 -0.567 0.000 1.728 136 M HN 0.363 nan 8.290 nan 0.000 0.458 137 E N 0.623 120.408 120.200 -0.691 0.000 2.277 137 E HA 0.610 4.963 4.350 0.006 0.000 0.266 137 E C -1.917 174.256 176.600 -0.712 0.000 0.901 137 E CA -0.677 55.358 56.400 -0.608 0.000 0.782 137 E CB 2.514 32.054 29.700 -0.266 0.000 1.228 137 E HN 0.428 nan 8.360 nan 0.000 0.424 138 Y N 0.011 120.289 120.300 -0.037 0.000 2.576 138 Y HA 0.449 5.003 4.550 0.007 0.000 0.346 138 Y C -0.146 175.741 175.900 -0.022 0.000 1.018 138 Y CA -0.946 57.133 58.100 -0.036 0.000 1.050 138 Y CB 1.934 40.363 38.460 -0.050 0.000 1.280 138 Y HN 0.353 nan 8.280 nan 0.000 0.474 139 E N 0.611 120.904 120.200 0.155 0.000 2.340 139 E HA 0.295 4.649 4.350 0.006 0.000 0.273 139 E C -1.389 175.257 176.600 0.077 0.000 0.891 139 E CA -1.181 55.277 56.400 0.097 0.000 0.757 139 E CB 2.122 31.869 29.700 0.077 0.000 1.231 139 E HN 0.427 nan 8.360 nan 0.000 0.439 140 E N 2.676 122.913 120.200 0.062 0.000 2.180 140 E HA 0.158 4.511 4.350 0.006 0.000 0.283 140 E C -0.607 176.042 176.600 0.081 0.000 1.061 140 E CA 0.114 56.545 56.400 0.052 0.000 0.861 140 E CB 1.061 30.789 29.700 0.046 0.000 1.056 140 E HN 0.402 nan 8.360 nan 0.000 0.407 141 Q N 0.402 120.261 119.800 0.097 0.000 2.544 141 Q HA 0.572 4.915 4.340 0.006 0.000 0.291 141 Q C 0.062 176.175 176.000 0.188 0.000 1.068 141 Q CA -1.223 54.660 55.803 0.133 0.000 0.785 141 Q CB 1.527 30.340 28.738 0.125 0.000 1.481 141 Q HN 0.523 nan 8.270 nan 0.000 0.430 142 G N 0.784 109.691 108.800 0.178 0.000 2.406 142 G HA2 0.472 4.435 3.960 0.006 0.000 0.251 142 G HA3 0.472 4.435 3.960 0.006 0.000 0.251 142 G C -0.742 174.316 174.900 0.263 0.000 1.271 142 G CA 0.100 45.329 45.100 0.215 0.000 0.859 142 G HN 0.489 nan 8.290 nan 0.000 0.540 143 F N -0.118 119.856 119.950 0.040 0.000 2.711 143 F HA 0.691 5.220 4.527 0.005 0.000 0.313 143 F C -0.354 175.493 175.800 0.078 0.000 1.141 143 F CA -1.398 56.645 58.000 0.070 0.000 0.941 143 F CB 1.642 40.752 39.000 0.182 0.000 1.349 143 F HN 0.444 nan 8.300 nan 0.000 0.464 144 S N 1.359 116.910 115.700 -0.247 0.000 2.409 144 S HA 0.148 4.621 4.470 0.006 0.000 0.308 144 S C 0.723 174.994 174.600 -0.549 0.000 1.080 144 S CA -0.240 57.757 58.200 -0.339 0.000 1.081 144 S CB 0.334 63.473 63.200 -0.101 0.000 1.009 144 S HN 0.875 nan 8.310 nan 0.000 0.502 145 E N 3.486 123.204 120.200 -0.803 0.000 2.110 145 E HA -0.111 4.242 4.350 0.006 0.000 0.193 145 E C 1.618 178.138 176.600 -0.133 0.000 0.988 145 E CA 1.173 57.286 56.400 -0.479 0.000 0.804 145 E CB 0.055 29.559 29.700 -0.326 0.000 0.745 145 E HN 0.684 nan 8.360 nan 0.000 0.458 146 V N 0.977 120.824 119.914 -0.111 0.000 2.287 146 V HA -0.289 3.834 4.120 0.006 0.000 0.248 146 V C 2.203 178.231 176.094 -0.110 0.000 1.053 146 V CA 1.817 64.114 62.300 -0.006 0.000 1.027 146 V CB -0.330 31.535 31.823 0.071 0.000 0.646 146 V HN 0.346 nan 8.190 nan 0.000 0.447 147 I N -0.687 119.696 120.570 -0.312 0.000 2.480 147 I HA -0.121 4.052 4.170 0.006 0.000 0.251 147 I C 2.420 178.474 176.117 -0.104 0.000 1.124 147 I CA 1.362 62.304 61.300 -0.596 0.000 1.444 147 I CB -0.581 37.069 38.000 -0.583 0.000 1.098 147 I HN 0.272 nan 8.210 nan 0.000 0.428 148 T N 0.311 114.892 114.554 0.044 0.000 2.857 148 T HA 0.181 4.534 4.350 0.006 0.000 0.266 148 T C 0.924 175.699 174.700 0.126 0.000 1.048 148 T CA 1.080 63.302 62.100 0.204 0.000 1.139 148 T CB -0.255 68.885 68.868 0.454 0.000 0.874 148 T HN 0.627 nan 8.240 nan 0.000 0.455 149 G N 1.104 109.978 108.800 0.124 0.000 2.663 149 G HA2 -0.082 3.881 3.960 0.006 0.000 0.686 149 G HA3 -0.082 3.881 3.960 0.006 0.000 0.686 149 G C -1.201 173.816 174.900 0.195 0.000 1.288 149 G CA -1.069 44.097 45.100 0.110 0.000 0.836 149 G HN 0.317 nan 8.290 nan 0.000 0.584 150 K N 0.668 121.154 120.400 0.144 0.000 2.172 150 K HA 0.376 4.700 4.320 0.006 0.000 0.276 150 K C 0.236 176.909 176.600 0.123 0.000 1.013 150 K CA -0.538 55.849 56.287 0.168 0.000 0.913 150 K CB 1.453 34.022 32.500 0.116 0.000 1.055 150 K HN 0.442 nan 8.250 nan 0.000 0.461 151 K N 2.788 123.250 120.400 0.103 0.000 2.201 151 K HA 0.077 4.400 4.320 0.006 0.000 0.278 151 K C 0.183 176.801 176.600 0.030 0.000 1.027 151 K CA -0.660 55.647 56.287 0.033 0.000 0.909 151 K CB 0.705 33.166 32.500 -0.064 0.000 1.062 151 K HN 0.633 nan 8.250 nan 0.000 0.465 152 N N 1.476 120.207 118.700 0.051 0.000 2.443 152 N HA 0.108 4.851 4.740 0.006 0.000 0.294 152 N C 0.860 176.373 175.510 0.006 0.000 1.289 152 N CA -0.114 52.965 53.050 0.048 0.000 0.966 152 N CB -0.114 38.427 38.487 0.090 0.000 1.122 152 N HN 0.413 nan 8.380 nan 0.000 0.569 153 A N -1.215 121.614 122.820 0.016 0.000 1.978 153 A HA -0.178 4.145 4.320 0.006 0.000 0.220 153 A C 1.624 179.180 177.584 -0.047 0.000 1.170 153 A CA 1.582 53.610 52.037 -0.015 0.000 0.636 153 A CB -0.737 18.266 19.000 0.004 0.000 0.810 153 A HN 0.685 nan 8.150 nan 0.000 0.448 154 Q N -1.849 117.943 119.800 -0.013 0.000 2.280 154 Q HA 0.379 4.722 4.340 0.006 0.000 0.201 154 Q C 0.963 176.744 176.000 -0.364 0.000 0.890 154 Q CA 0.722 56.463 55.803 -0.103 0.000 0.947 154 Q CB 0.539 29.319 28.738 0.069 0.000 1.081 154 Q HN 0.901 nan 8.270 nan 0.000 0.502 155 G N -0.370 108.261 108.800 -0.282 0.000 2.141 155 G HA2 -0.245 3.718 3.960 0.006 0.000 0.231 155 G HA3 -0.245 3.718 3.960 0.006 0.000 0.231 155 G C -0.393 174.311 174.900 -0.326 0.000 0.984 155 G CA -0.554 44.344 45.100 -0.337 0.000 0.660 155 G HN 0.243 nan 8.290 nan 0.000 0.525 156 F N 1.609 121.563 119.950 0.006 0.000 2.420 156 F HA 0.665 5.195 4.527 0.005 0.000 0.352 156 F C 0.856 176.680 175.800 0.041 0.000 1.108 156 F CA -0.225 57.822 58.000 0.078 0.000 1.162 156 F CB 1.401 40.421 39.000 0.033 0.000 1.118 156 F HN 0.315 nan 8.300 nan 0.000 0.510 157 A N 2.829 125.778 122.820 0.215 0.000 2.310 157 A HA 0.772 5.095 4.320 0.006 0.000 0.299 157 A C -0.275 177.355 177.584 0.077 0.000 1.147 157 A CA -0.235 51.866 52.037 0.106 0.000 0.818 157 A CB 0.483 19.509 19.000 0.043 0.000 1.096 157 A HN 0.815 nan 8.150 nan 0.000 0.495 158 S N 0.105 115.832 115.700 0.046 0.000 2.596 158 S HA 0.764 5.237 4.470 0.006 0.000 0.270 158 S C 0.396 174.999 174.600 0.004 0.000 1.155 158 S CA 0.083 58.284 58.200 0.001 0.000 0.827 158 S CB 1.192 64.389 63.200 -0.004 0.000 1.130 158 S HN 2.563 nan 8.310 nan 0.000 0.467 159 G N -0.306 108.481 108.800 -0.022 0.000 2.194 159 G HA2 -0.013 3.951 3.960 0.006 0.000 0.236 159 G HA3 -0.013 3.951 3.960 0.006 0.000 0.236 159 G C 0.628 175.519 174.900 -0.015 0.000 0.987 159 G CA 0.360 45.444 45.100 -0.027 0.000 0.635 159 G HN 1.491 nan 8.290 nan 0.000 0.520 160 G N -0.513 108.304 108.800 0.029 0.000 3.271 160 G HA2 0.474 4.438 3.960 0.006 0.000 0.174 160 G HA3 0.474 4.438 3.960 0.006 0.000 0.174 160 G C 1.174 176.231 174.900 0.263 0.000 1.385 160 G CA 0.473 45.668 45.100 0.158 0.000 0.979 160 G HN 0.730 nan 8.290 nan 0.000 0.610 161 W N -0.862 120.495 121.300 0.094 0.000 2.658 161 W HA 0.417 5.081 4.660 0.005 0.000 0.263 161 W C -0.501 176.053 176.519 0.058 0.000 1.274 161 W CA 0.127 57.550 57.345 0.130 0.000 1.343 161 W CB -0.205 29.198 29.460 -0.095 0.000 1.106 161 W HN 0.116 nan 8.180 nan 0.000 0.615 162 L N 2.554 123.414 121.223 -0.605 0.000 2.476 162 L HA 0.368 4.711 4.340 0.006 0.000 0.269 162 L C -0.768 175.862 176.870 -0.400 0.000 0.965 162 L CA -0.631 53.778 54.840 -0.719 0.000 0.845 162 L CB 1.675 42.801 42.059 -1.554 0.000 1.259 162 L HN -0.195 nan 8.230 nan 0.000 0.403 163 E N 5.185 125.243 120.200 -0.237 0.000 2.052 163 E HA 0.170 4.523 4.350 0.006 0.000 0.283 163 E C -1.221 175.284 176.600 -0.158 0.000 1.071 163 E CA 0.071 56.379 56.400 -0.153 0.000 0.851 163 E CB 0.844 30.472 29.700 -0.120 0.000 1.066 163 E HN 0.430 nan 8.360 nan 0.000 0.396 164 F N 2.165 121.958 119.950 -0.261 0.000 2.427 164 F HA 0.406 4.936 4.527 0.005 0.000 0.346 164 F C 0.136 175.860 175.800 -0.127 0.000 1.120 164 F CA -0.317 57.530 58.000 -0.255 0.000 1.033 164 F CB 1.398 40.276 39.000 -0.204 0.000 1.126 164 F HN 0.294 nan 8.300 nan 0.000 0.462 165 S N 3.169 118.334 115.700 -0.892 0.000 2.998 165 S HA 0.632 5.106 4.470 0.006 0.000 0.321 165 S C -1.924 172.227 174.600 -0.748 0.000 1.171 165 S CA -0.469 57.231 58.200 -0.833 0.000 0.882 165 S CB 0.916 63.760 63.200 -0.593 0.000 1.301 165 S HN 0.714 nan 8.310 nan 0.000 0.629 166 H N -0.807 117.783 119.070 -0.800 0.000 2.895 166 H HA 0.632 5.192 4.556 0.006 0.000 0.373 166 H C 0.575 175.696 175.328 -0.345 0.000 1.174 166 H CA 0.175 55.947 56.048 -0.460 0.000 1.144 166 H CB 1.384 31.029 29.762 -0.196 0.000 1.793 166 H HN 0.775 nan 8.280 nan 0.000 0.551 167 G N 0.816 109.517 108.800 -0.166 0.000 2.531 167 G HA2 0.156 4.120 3.960 0.006 0.000 0.253 167 G HA3 0.156 4.120 3.960 0.006 0.000 0.253 167 G C -1.279 173.585 174.900 -0.059 0.000 1.439 167 G CA -0.985 44.044 45.100 -0.119 0.000 1.056 167 G HN 0.496 nan 8.290 nan 0.000 0.555 168 P HA 0.120 nan 4.420 nan 0.000 0.222 168 P C 0.461 177.758 177.300 -0.005 0.000 1.147 168 P CA 1.731 64.818 63.100 -0.021 0.000 0.790 168 P CB 0.392 32.076 31.700 -0.027 0.000 0.780 169 A N -1.748 121.053 122.820 -0.031 0.000 2.602 169 A HA 0.615 4.938 4.320 0.006 0.000 0.238 169 A C 0.430 177.961 177.584 -0.087 0.000 0.863 169 A CA 0.280 52.299 52.037 -0.029 0.000 1.148 169 A CB 0.072 19.057 19.000 -0.025 0.000 1.227 169 A HN 0.276 nan 8.150 nan 0.000 0.460 170 G N -0.054 108.614 108.800 -0.219 0.000 2.343 170 G HA2 0.428 4.392 3.960 0.006 0.000 0.289 170 G HA3 0.428 4.392 3.960 0.006 0.000 0.289 170 G C -3.632 170.779 174.900 -0.814 0.000 1.295 170 G CA -0.294 44.523 45.100 -0.472 0.000 0.869 170 G HN 0.079 nan 8.290 nan 0.000 0.522 171 P HA 0.412 nan 4.420 nan 0.000 0.278 171 P C -0.167 176.733 177.300 -0.666 0.000 1.238 171 P CA 0.224 62.882 63.100 -0.735 0.000 0.794 171 P CB 1.339 32.868 31.700 -0.286 0.000 0.955 172 T N -0.084 113.927 114.554 -0.905 0.000 2.907 172 T HA 0.683 5.037 4.350 0.006 0.000 0.292 172 T C -1.221 172.911 174.700 -0.947 0.000 1.043 172 T CA -0.629 61.060 62.100 -0.685 0.000 1.003 172 T CB 0.972 69.596 68.868 -0.407 0.000 1.084 172 T HN 0.274 nan 8.240 nan 0.000 0.483 173 Y N 0.097 120.205 120.300 -0.320 0.000 2.421 173 Y HA 0.688 5.242 4.550 0.006 0.000 0.339 173 Y C -0.023 175.699 175.900 -0.296 0.000 0.996 173 Y CA -1.026 56.802 58.100 -0.453 0.000 1.046 173 Y CB 2.456 40.385 38.460 -0.886 0.000 1.226 173 Y HN 0.790 nan 8.280 nan 0.000 0.445 174 K N 4.010 124.332 120.400 -0.130 0.000 2.578 174 K HA 0.511 4.835 4.320 0.006 0.000 0.250 174 K C -1.723 174.859 176.600 -0.030 0.000 0.955 174 K CA -0.537 55.726 56.287 -0.040 0.000 0.825 174 K CB 1.148 33.619 32.500 -0.049 0.000 1.151 174 K HN 0.748 nan 8.250 nan 0.000 0.432 175 L N 3.547 124.826 121.223 0.093 0.000 2.455 175 L HA 0.042 4.385 4.340 0.006 0.000 0.272 175 L C 1.585 178.530 176.870 0.125 0.000 1.174 175 L CA 0.006 54.946 54.840 0.168 0.000 0.869 175 L CB 1.210 43.444 42.059 0.292 0.000 1.130 175 L HN 0.841 nan 8.230 nan 0.000 0.474 176 S N 1.772 117.549 115.700 0.128 0.000 2.470 176 S HA -0.057 4.416 4.470 0.006 0.000 0.225 176 S C 1.048 175.715 174.600 0.111 0.000 1.006 176 S CA 0.045 58.295 58.200 0.083 0.000 0.934 176 S CB 0.047 63.271 63.200 0.041 0.000 0.778 176 S HN 0.681 nan 8.310 nan 0.000 0.517 177 K N 0.239 120.752 120.400 0.188 0.000 3.349 177 K HA -0.150 4.173 4.320 0.006 0.000 0.310 177 K C -0.348 176.321 176.600 0.115 0.000 1.267 177 K CA 0.726 57.117 56.287 0.173 0.000 0.920 177 K CB -2.061 30.514 32.500 0.125 0.000 1.240 177 K HN 0.631 nan 8.250 nan 0.000 0.453 178 R N 0.637 121.171 120.500 0.057 0.000 2.538 178 R HA 0.129 4.472 4.340 0.006 0.000 0.282 178 R C 0.388 176.514 176.300 -0.289 0.000 1.009 178 R CA 0.046 56.065 56.100 -0.135 0.000 1.063 178 R CB 0.488 30.448 30.300 -0.565 0.000 0.945 178 R HN -0.127 nan 8.270 nan 0.000 0.414 179 V N 5.580 125.377 119.914 -0.194 0.000 2.407 179 V HA 0.302 4.425 4.120 0.006 0.000 0.278 179 V C -0.325 175.529 176.094 -0.400 0.000 1.037 179 V CA -0.219 61.932 62.300 -0.247 0.000 0.900 179 V CB 0.704 32.422 31.823 -0.175 0.000 0.983 179 V HN 0.458 nan 8.190 nan 0.000 0.459 180 F N 3.872 123.841 119.950 0.031 0.000 2.492 180 F HA 0.650 5.179 4.527 0.005 0.000 0.327 180 F C -0.219 175.467 175.800 -0.190 0.000 1.079 180 F CA -0.870 57.166 58.000 0.060 0.000 0.967 180 F CB 1.468 40.580 39.000 0.186 0.000 1.169 180 F HN 0.269 nan 8.300 nan 0.000 0.472 181 F N 1.597 121.745 119.950 0.330 0.000 2.415 181 F HA 0.631 5.161 4.527 0.005 0.000 0.348 181 F C -0.379 175.683 175.800 0.436 0.000 1.119 181 F CA -0.918 57.267 58.000 0.308 0.000 1.069 181 F CB 1.526 40.667 39.000 0.235 0.000 1.124 181 F HN -0.018 nan 8.300 nan 0.000 0.472 182 V N 4.374 124.622 119.914 0.556 0.000 2.447 182 V HA 0.394 4.517 4.120 0.006 0.000 0.292 182 V C -0.129 176.244 176.094 0.465 0.000 1.021 182 V CA -1.082 61.505 62.300 0.478 0.000 0.850 182 V CB 1.471 33.523 31.823 0.381 0.000 1.005 182 V HN 0.653 nan 8.190 nan 0.000 0.426 183 R N 2.625 123.335 120.500 0.350 0.000 2.442 183 R HA 0.468 4.811 4.340 0.006 0.000 0.291 183 R C 0.877 177.323 176.300 0.243 0.000 1.069 183 R CA 0.169 56.385 56.100 0.193 0.000 1.022 183 R CB 1.109 31.366 30.300 -0.071 0.000 0.976 183 R HN 0.900 nan 8.270 nan 0.000 0.443 184 G N 0.885 109.869 108.800 0.306 0.000 2.588 184 G HA2 0.262 4.225 3.960 0.006 0.000 0.278 184 G HA3 0.262 4.225 3.960 0.006 0.000 0.278 184 G C 0.863 175.719 174.900 -0.072 0.000 1.307 184 G CA 0.019 45.176 45.100 0.095 0.000 1.016 184 G HN 0.661 nan 8.290 nan 0.000 0.503 185 A N -0.341 122.346 122.820 -0.221 0.000 1.978 185 A HA -0.080 4.244 4.320 0.006 0.000 0.220 185 A C 1.849 179.347 177.584 -0.144 0.000 1.170 185 A CA 2.337 54.211 52.037 -0.272 0.000 0.636 185 A CB -0.368 18.393 19.000 -0.398 0.000 0.810 185 A HN 0.640 nan 8.150 nan 0.000 0.448 186 D N -2.998 117.362 120.400 -0.066 0.000 2.339 186 D HA 0.305 4.949 4.640 0.006 0.000 0.217 186 D C 1.171 177.466 176.300 -0.007 0.000 1.050 186 D CA 0.990 54.973 54.000 -0.028 0.000 0.856 186 D CB -0.325 40.479 40.800 0.007 0.000 0.922 186 D HN 0.750 nan 8.370 nan 0.000 0.518 187 G N 0.037 108.838 108.800 0.001 0.000 2.241 187 G HA2 -0.288 3.676 3.960 0.006 0.000 0.244 187 G HA3 -0.288 3.676 3.960 0.006 0.000 0.244 187 G C 0.203 175.122 174.900 0.033 0.000 0.998 187 G CA -0.121 44.971 45.100 -0.014 0.000 0.621 187 G HN 0.396 nan 8.290 nan 0.000 0.519 188 N N 0.640 119.404 118.700 0.107 0.000 2.454 188 N HA 0.331 5.075 4.740 0.006 0.000 0.254 188 N C 0.325 176.011 175.510 0.294 0.000 1.228 188 N CA 0.569 53.705 53.050 0.142 0.000 0.900 188 N CB 0.645 39.212 38.487 0.134 0.000 1.089 188 N HN 0.422 nan 8.380 nan 0.000 0.449 189 I N 1.190 121.883 120.570 0.206 0.000 2.392 189 I HA 0.380 4.553 4.170 0.006 0.000 0.295 189 I C 0.322 176.662 176.117 0.373 0.000 0.985 189 I CA -0.700 60.781 61.300 0.301 0.000 1.221 189 I CB 1.578 39.727 38.000 0.249 0.000 1.366 189 I HN 0.387 nan 8.210 nan 0.000 0.467 190 A N 5.936 128.965 122.820 0.348 0.000 2.337 190 A HA 0.571 4.894 4.320 0.006 0.000 0.329 190 A C -0.537 177.150 177.584 0.172 0.000 1.146 190 A CA -0.704 51.443 52.037 0.184 0.000 0.800 190 A CB 1.100 19.831 19.000 -0.448 0.000 1.220 190 A HN 0.714 nan 8.150 nan 0.000 0.472 191 K N 1.713 122.176 120.400 0.105 0.000 2.227 191 K HA 0.582 4.905 4.320 0.006 0.000 0.280 191 K C -1.413 175.155 176.600 -0.053 0.000 1.041 191 K CA -0.219 55.992 56.287 -0.126 0.000 0.905 191 K CB 0.879 33.274 32.500 -0.176 0.000 1.068 191 K HN 0.435 nan 8.250 nan 0.000 0.470 192 V N 4.295 124.182 119.914 -0.044 0.000 2.709 192 V HA 0.344 4.468 4.120 0.006 0.000 0.308 192 V C -0.982 175.171 176.094 0.099 0.000 1.062 192 V CA -0.846 61.470 62.300 0.027 0.000 0.901 192 V CB 1.692 33.508 31.823 -0.013 0.000 1.003 192 V HN 0.841 nan 8.190 nan 0.000 0.425 193 Q N 2.874 122.700 119.800 0.044 0.000 2.305 193 Q HA 0.581 4.924 4.340 0.006 0.000 0.271 193 Q C -2.035 173.998 176.000 0.055 0.000 1.046 193 Q CA -0.599 55.291 55.803 0.144 0.000 0.798 193 Q CB 2.081 30.875 28.738 0.094 0.000 1.286 193 Q HN 0.602 nan 8.270 nan 0.000 0.435 194 F N 1.760 121.824 119.950 0.190 0.000 2.420 194 F HA 0.218 4.749 4.527 0.006 0.000 0.352 194 F C 1.429 177.351 175.800 0.204 0.000 1.108 194 F CA 0.085 58.142 58.000 0.094 0.000 1.162 194 F CB 1.761 40.642 39.000 -0.199 0.000 1.118 194 F HN 0.683 nan 8.300 nan 0.000 0.510 195 T N -2.561 112.142 114.554 0.248 0.000 2.985 195 T HA 0.221 4.574 4.350 0.006 0.000 0.254 195 T C -0.091 174.732 174.700 0.204 0.000 1.021 195 T CA 0.003 62.223 62.100 0.199 0.000 0.957 195 T CB 0.228 69.145 68.868 0.081 0.000 1.047 195 T HN 0.429 nan 8.240 nan 0.000 0.511 196 D N -0.055 120.492 120.400 0.244 0.000 2.654 196 D HA 0.287 4.930 4.640 0.006 0.000 0.231 196 D C -1.091 175.407 176.300 0.331 0.000 1.239 196 D CA -0.723 53.375 54.000 0.164 0.000 0.790 196 D CB 1.598 42.374 40.800 -0.040 0.000 1.480 196 D HN 0.207 nan 8.370 nan 0.000 0.442 197 Y N 0.089 120.568 120.300 0.299 0.000 2.500 197 Y HA 0.363 4.917 4.550 0.006 0.000 0.246 197 Y C 0.278 176.290 175.900 0.187 0.000 1.146 197 Y CA -0.420 57.904 58.100 0.373 0.000 1.230 197 Y CB 0.304 38.831 38.460 0.113 0.000 1.214 197 Y HN 0.265 nan 8.280 nan 0.000 0.526 198 Q N 0.465 120.069 119.800 -0.326 0.000 2.456 198 Q HA 0.375 4.719 4.340 0.006 0.000 0.284 198 Q C -1.504 174.390 176.000 -0.177 0.000 1.061 198 Q CA -1.034 54.634 55.803 -0.226 0.000 0.799 198 Q CB 2.300 30.817 28.738 -0.370 0.000 1.445 198 Q HN 0.174 nan 8.270 nan 0.000 0.411 199 D N 0.817 121.154 120.400 -0.106 0.000 2.440 199 D HA 0.293 4.936 4.640 0.006 0.000 0.269 199 D C 0.572 176.817 176.300 -0.091 0.000 1.249 199 D CA -0.045 53.903 54.000 -0.085 0.000 1.055 199 D CB 0.334 41.100 40.800 -0.057 0.000 1.104 199 D HN 0.646 nan 8.370 nan 0.000 0.561 200 A N -1.069 121.710 122.820 -0.068 0.000 2.206 200 A HA -0.058 4.265 4.320 0.006 0.000 0.211 200 A C 1.490 179.046 177.584 -0.048 0.000 1.158 200 A CA 0.627 52.628 52.037 -0.059 0.000 0.761 200 A CB -0.618 18.355 19.000 -0.046 0.000 0.801 200 A HN 0.605 nan 8.150 nan 0.000 0.473 201 E N -0.418 119.756 120.200 -0.043 0.000 2.465 201 E HA 0.329 4.682 4.350 0.006 0.000 0.195 201 E C -0.242 176.339 176.600 -0.031 0.000 1.028 201 E CA -0.215 56.167 56.400 -0.031 0.000 0.899 201 E CB 0.010 29.697 29.700 -0.022 0.000 1.032 201 E HN 0.518 nan 8.360 nan 0.000 0.468 202 L N 0.367 121.558 121.223 -0.053 0.000 4.291 202 L HA -0.256 4.088 4.340 0.006 0.000 0.413 202 L C 0.545 177.394 176.870 -0.035 0.000 1.162 202 L CA 0.500 55.305 54.840 -0.059 0.000 0.961 202 L CB -1.648 40.391 42.059 -0.032 0.000 2.095 202 L HN 0.141 nan 8.230 nan 0.000 0.838 203 K N 2.232 122.612 120.400 -0.033 0.000 2.412 203 K HA 0.160 4.483 4.320 0.006 0.000 0.284 203 K C 0.514 177.110 176.600 -0.007 0.000 1.046 203 K CA -0.338 55.940 56.287 -0.016 0.000 0.999 203 K CB 0.627 33.113 32.500 -0.023 0.000 0.941 203 K HN -0.042 nan 8.250 nan 0.000 0.474 204 K N 2.088 122.508 120.400 0.033 0.000 2.202 204 K HA 0.147 4.470 4.320 0.006 0.000 0.264 204 K C 0.878 177.504 176.600 0.043 0.000 1.010 204 K CA 0.529 56.884 56.287 0.113 0.000 0.940 204 K CB 0.982 33.604 32.500 0.202 0.000 0.983 204 K HN 0.930 nan 8.250 nan 0.000 0.475 205 G N -0.072 108.811 108.800 0.138 0.000 2.159 205 G HA2 -0.227 3.736 3.960 0.006 0.000 0.256 205 G HA3 -0.227 3.736 3.960 0.006 0.000 0.256 205 G C -0.145 174.727 174.900 -0.047 0.000 0.977 205 G CA 0.063 45.088 45.100 -0.124 0.000 0.652 205 G HN 0.333 nan 8.290 nan 0.000 0.531 206 V N 2.667 122.606 119.914 0.041 0.000 2.364 206 V HA 0.551 4.674 4.120 0.006 0.000 0.272 206 V C 0.337 176.482 176.094 0.085 0.000 1.036 206 V CA -0.813 61.496 62.300 0.016 0.000 0.880 206 V CB 1.374 33.185 31.823 -0.020 0.000 0.991 206 V HN 0.246 nan 8.190 nan 0.000 0.460 207 I N 4.187 124.806 120.570 0.082 0.000 2.377 207 I HA 0.497 4.670 4.170 0.006 0.000 0.293 207 I C 0.319 176.468 176.117 0.053 0.000 0.987 207 I CA -0.148 61.238 61.300 0.144 0.000 1.185 207 I CB 1.669 39.765 38.000 0.159 0.000 1.341 207 I HN 0.493 nan 8.210 nan 0.000 0.455 208 T N 7.278 121.859 114.554 0.044 0.000 2.824 208 T HA 0.731 5.084 4.350 0.006 0.000 0.282 208 T C -0.564 174.085 174.700 -0.085 0.000 0.993 208 T CA -0.366 61.678 62.100 -0.093 0.000 0.967 208 T CB 1.210 70.026 68.868 -0.086 0.000 0.960 208 T HN 0.392 nan 8.240 nan 0.000 0.441 209 F N -0.640 119.111 119.950 -0.331 0.000 2.613 209 F HA 0.798 5.329 4.527 0.006 0.000 0.310 209 F C -0.454 175.182 175.800 -0.272 0.000 1.085 209 F CA -1.087 56.619 58.000 -0.489 0.000 0.945 209 F CB 0.946 39.268 39.000 -1.131 0.000 1.298 209 F HN 0.291 nan 8.300 nan 0.000 0.455 210 T N 2.330 116.865 114.554 -0.031 0.000 2.829 210 T HA 0.498 4.852 4.350 0.006 0.000 0.282 210 T C -1.318 173.512 174.700 0.217 0.000 0.990 210 T CA -0.415 61.695 62.100 0.018 0.000 1.028 210 T CB 0.772 69.638 68.868 -0.003 0.000 0.951 210 T HN 0.712 nan 8.240 nan 0.000 0.460 211 Y N -0.679 119.630 120.300 0.016 0.000 2.477 211 Y HA 0.755 5.308 4.550 0.006 0.000 0.347 211 Y C -0.745 175.165 175.900 0.017 0.000 0.981 211 Y CA -1.054 57.058 58.100 0.020 0.000 1.033 211 Y CB 1.454 39.938 38.460 0.040 0.000 1.245 211 Y HN 0.420 nan 8.280 nan 0.000 0.455 212 T N 4.449 118.986 114.554 -0.028 0.000 2.792 212 T HA 0.438 4.791 4.350 0.006 0.000 0.280 212 T C -1.995 172.739 174.700 0.058 0.000 0.990 212 T CA -0.542 61.517 62.100 -0.068 0.000 0.960 212 T CB 0.575 69.434 68.868 -0.014 0.000 0.939 212 T HN 0.706 nan 8.240 nan 0.000 0.439 213 Y N 4.413 124.626 120.300 -0.145 0.000 2.521 213 Y HA 0.476 5.029 4.550 0.005 0.000 0.332 213 Y C -2.880 173.016 175.900 -0.008 0.000 1.121 213 Y CA -2.083 55.995 58.100 -0.037 0.000 1.037 213 Y CB 2.036 40.517 38.460 0.035 0.000 1.330 213 Y HN 0.396 nan 8.280 nan 0.000 0.452 214 P HA 0.385 nan 4.420 nan 0.000 0.286 214 P C -1.189 175.987 177.300 -0.207 0.000 1.261 214 P CA -0.319 62.358 63.100 -0.706 0.000 0.821 214 P CB 1.888 33.118 31.700 -0.784 0.000 1.013 215 V N -0.559 119.321 119.914 -0.056 0.000 2.667 215 V HA 0.641 4.764 4.120 0.006 0.000 0.308 215 V C 0.350 176.457 176.094 0.021 0.000 1.048 215 V CA -1.195 61.126 62.300 0.034 0.000 0.928 215 V CB 1.341 33.263 31.823 0.165 0.000 1.004 215 V HN 0.784 nan 8.190 nan 0.000 0.444 216 K N 0.000 120.404 120.400 0.007 0.000 2.780 216 K HA 0.000 4.323 4.320 0.006 0.000 0.191 216 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 216 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543