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 3pet_1_A DATA FIRST_RESID 27 DATA SEQUENCE GIQPSKKLIT RDYKVKEFNK IDAGTVGNIY YTQSTDGKTD LQIYGPDNIV DATA SEQUENCE ALIQVAVKDN TLFLSIDKSK KVRNFKKXKI TITSPTLNGI SFKGVGDVHI DATA SEQUENCE ENGLTTDNLD IESKGVGNVD IQSLTCQKLN VQSXGVGDVK LEGTAQIAAL DATA SEQUENCE HSKGVGNIEA GNLRANAVEA SSQGVGDITC NATESIDAAV RGVGSIKYKG DATA SEQUENCE SPTIKSLSKK GVGTIKNI 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 27 G C 0.000 174.867 174.900 -0.055 0.000 0.946 27 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 28 I N 1.929 122.455 120.570 -0.073 0.000 2.598 28 I HA 0.121 4.291 4.170 0.001 0.000 0.284 28 I C 0.248 176.307 176.117 -0.096 0.000 1.140 28 I CA 0.092 61.346 61.300 -0.077 0.000 1.420 28 I CB 1.043 38.995 38.000 -0.080 0.000 1.387 28 I HN 0.158 nan 8.210 nan 0.000 0.553 29 Q N 8.525 128.283 119.800 -0.071 0.000 2.314 29 Q HA 0.293 4.633 4.340 0.001 0.000 0.257 29 Q C -2.168 173.789 176.000 -0.071 0.000 0.975 29 Q CA -1.839 53.923 55.803 -0.068 0.000 0.933 29 Q CB 1.207 29.917 28.738 -0.046 0.000 1.195 29 Q HN 0.310 nan 8.270 nan 0.000 0.426 30 P HA -0.048 nan 4.420 nan 0.000 0.265 30 P C -0.129 177.140 177.300 -0.052 0.000 1.193 30 P CA 0.131 63.186 63.100 -0.075 0.000 0.765 30 P CB 0.587 32.239 31.700 -0.080 0.000 0.823 31 S N 2.372 118.044 115.700 -0.047 0.000 2.600 31 S HA 0.125 4.596 4.470 0.001 0.000 0.265 31 S C 1.094 175.672 174.600 -0.037 0.000 1.325 31 S CA -0.419 57.758 58.200 -0.038 0.000 1.002 31 S CB 0.939 64.118 63.200 -0.035 0.000 0.921 31 S HN 0.468 nan 8.310 nan 0.000 0.554 32 K N 0.032 120.415 120.400 -0.027 0.000 2.418 32 K HA 0.084 4.404 4.320 0.001 0.000 0.195 32 K C 0.384 176.969 176.600 -0.025 0.000 1.035 32 K CA 0.249 56.523 56.287 -0.021 0.000 1.003 32 K CB -0.079 32.413 32.500 -0.012 0.000 0.793 32 K HN 0.630 nan 8.250 nan 0.000 0.494 33 K N 2.101 122.482 120.400 -0.033 0.000 2.262 33 K HA 0.130 4.450 4.320 0.001 0.000 0.288 33 K C -0.786 175.772 176.600 -0.070 0.000 1.090 33 K CA -0.137 56.129 56.287 -0.036 0.000 0.918 33 K CB 0.185 32.668 32.500 -0.029 0.000 1.139 33 K HN 0.028 nan 8.250 nan 0.000 0.462 34 L N 7.381 128.555 121.223 -0.080 0.000 2.281 34 L HA 0.378 4.718 4.340 0.001 0.000 0.285 34 L C 0.206 176.981 176.870 -0.158 0.000 1.074 34 L CA -0.691 54.034 54.840 -0.191 0.000 0.817 34 L CB 0.205 42.163 42.059 -0.168 0.000 1.168 34 L HN 0.609 nan 8.230 nan 0.000 0.434 35 I N -0.583 119.849 120.570 -0.230 0.000 3.002 35 I HA 0.658 4.829 4.170 0.001 0.000 0.310 35 I C -0.384 175.702 176.117 -0.052 0.000 1.087 35 I CA -0.462 60.784 61.300 -0.090 0.000 1.017 35 I CB 2.486 40.451 38.000 -0.058 0.000 1.226 35 I HN 0.236 nan 8.210 nan 0.000 0.443 36 T N 2.875 117.479 114.554 0.083 0.000 2.786 36 T HA 0.427 4.778 4.350 0.001 0.000 0.283 36 T C -0.380 174.350 174.700 0.049 0.000 0.992 36 T CA -0.500 61.686 62.100 0.143 0.000 0.954 36 T CB 0.759 69.746 68.868 0.199 0.000 0.934 36 T HN 0.417 nan 8.240 nan 0.000 0.440 37 R N 2.713 123.235 120.500 0.037 0.000 2.229 37 R HA 0.322 4.662 4.340 0.001 0.000 0.328 37 R C -1.028 175.186 176.300 -0.143 0.000 1.009 37 R CA -0.609 55.417 56.100 -0.124 0.000 0.864 37 R CB 1.078 31.271 30.300 -0.179 0.000 1.085 37 R HN 0.577 nan 8.270 nan 0.000 0.453 38 D N 3.307 123.587 120.400 -0.200 0.000 2.233 38 D HA 0.182 4.822 4.640 0.001 0.000 0.240 38 D C -1.214 174.974 176.300 -0.188 0.000 1.074 38 D CA -0.263 53.695 54.000 -0.070 0.000 0.838 38 D CB 0.439 41.235 40.800 -0.006 0.000 1.124 38 D HN 0.288 nan 8.370 nan 0.000 0.475 39 Y N 1.664 122.006 120.300 0.069 0.000 2.356 39 Y HA 0.411 4.962 4.550 0.001 0.000 0.334 39 Y C 0.932 176.881 175.900 0.082 0.000 0.958 39 Y CA -1.041 57.101 58.100 0.070 0.000 1.196 39 Y CB 1.079 39.582 38.460 0.071 0.000 1.137 39 Y HN 0.366 nan 8.280 nan 0.000 0.485 40 K N 3.590 124.098 120.400 0.181 0.000 2.111 40 K HA 0.537 4.857 4.320 0.001 0.000 0.249 40 K C -0.046 176.650 176.600 0.160 0.000 1.157 40 K CA -0.212 56.160 56.287 0.142 0.000 1.048 40 K CB -1.169 31.384 32.500 0.088 0.000 1.498 40 K HN 0.670 nan 8.250 nan 0.000 0.344 41 V N -1.458 118.576 119.914 0.200 0.000 2.904 41 V HA 0.452 4.572 4.120 0.001 0.000 0.305 41 V C 0.449 176.658 176.094 0.191 0.000 1.067 41 V CA -1.411 61.013 62.300 0.207 0.000 1.044 41 V CB 0.946 32.920 31.823 0.252 0.000 1.050 41 V HN 0.651 nan 8.190 nan 0.000 0.475 42 K N 1.040 121.548 120.400 0.180 0.000 2.276 42 K HA 0.163 4.483 4.320 0.001 0.000 0.259 42 K C 0.268 176.974 176.600 0.176 0.000 1.001 42 K CA -0.114 56.261 56.287 0.146 0.000 0.927 42 K CB 0.561 33.139 32.500 0.129 0.000 0.969 42 K HN 0.924 nan 8.250 nan 0.000 0.490 43 E N 1.613 121.853 120.200 0.067 0.000 2.392 43 E HA 0.081 4.431 4.350 0.001 0.000 0.264 43 E C -1.057 175.559 176.600 0.026 0.000 1.024 43 E CA -0.180 56.185 56.400 -0.058 0.000 0.903 43 E CB 0.377 30.024 29.700 -0.089 0.000 0.963 43 E HN 0.309 nan 8.360 nan 0.000 0.432 44 F N 2.184 122.153 119.950 0.032 0.000 2.629 44 F HA 0.468 4.995 4.527 0.000 0.000 0.316 44 F C -0.056 175.748 175.800 0.007 0.000 1.081 44 F CA -1.186 56.819 58.000 0.010 0.000 0.954 44 F CB 0.832 39.827 39.000 -0.009 0.000 1.337 44 F HN 0.355 nan 8.300 nan 0.000 0.474 45 N N -0.479 118.322 118.700 0.167 0.000 2.160 45 N HA 0.246 4.987 4.740 0.001 0.000 0.226 45 N C -1.057 174.509 175.510 0.092 0.000 1.256 45 N CA -0.400 52.695 53.050 0.076 0.000 0.890 45 N CB 0.516 39.011 38.487 0.013 0.000 1.116 45 N HN 0.721 nan 8.380 nan 0.000 0.517 46 K N 0.439 120.932 120.400 0.154 0.000 2.502 46 K HA 0.541 4.862 4.320 0.001 0.000 0.257 46 K C -1.214 175.319 176.600 -0.111 0.000 0.938 46 K CA -0.562 55.717 56.287 -0.013 0.000 0.819 46 K CB 2.618 35.069 32.500 -0.081 0.000 1.333 46 K HN -0.061 nan 8.250 nan 0.000 0.434 47 I N 1.092 121.549 120.570 -0.188 0.000 2.465 47 I HA 0.244 4.414 4.170 0.001 0.000 0.291 47 I C -1.027 174.932 176.117 -0.264 0.000 1.014 47 I CA -0.512 60.625 61.300 -0.272 0.000 1.093 47 I CB 1.872 39.767 38.000 -0.174 0.000 1.267 47 I HN 0.491 nan 8.210 nan 0.000 0.431 48 D N 6.127 126.313 120.400 -0.357 0.000 2.473 48 D HA 0.599 5.239 4.640 0.001 0.000 0.253 48 D C -1.355 174.861 176.300 -0.140 0.000 1.233 48 D CA -0.205 53.639 54.000 -0.259 0.000 0.908 48 D CB 1.954 42.502 40.800 -0.419 0.000 1.170 48 D HN 0.617 nan 8.370 nan 0.000 0.558 49 A N 2.059 124.827 122.820 -0.086 0.000 2.356 49 A HA 0.693 5.014 4.320 0.001 0.000 0.310 49 A C 0.417 177.846 177.584 -0.258 0.000 1.075 49 A CA -0.598 51.383 52.037 -0.094 0.000 0.746 49 A CB 1.631 20.652 19.000 0.034 0.000 1.221 49 A HN 0.460 nan 8.150 nan 0.000 0.443 50 G N 1.589 110.264 108.800 -0.208 0.000 4.331 50 G HA2 0.436 4.396 3.960 0.001 0.000 0.299 50 G HA3 0.436 4.396 3.960 0.001 0.000 0.299 50 G C 0.295 175.062 174.900 -0.221 0.000 1.158 50 G CA 0.485 45.429 45.100 -0.260 0.000 0.916 50 G HN 0.986 nan 8.290 nan 0.000 0.553 51 T N -2.669 111.760 114.554 -0.209 0.000 2.910 51 T HA 0.677 5.028 4.350 0.001 0.000 0.279 51 T C -0.387 174.206 174.700 -0.179 0.000 0.989 51 T CA -0.781 61.233 62.100 -0.144 0.000 0.968 51 T CB 2.334 71.171 68.868 -0.051 0.000 1.135 51 T HN -0.030 nan 8.240 nan 0.000 0.562 52 V N 0.865 120.636 119.914 -0.238 0.000 2.384 52 V HA 0.789 4.910 4.120 0.001 0.000 0.287 52 V C 0.640 176.664 176.094 -0.117 0.000 1.020 52 V CA 0.260 62.359 62.300 -0.334 0.000 0.850 52 V CB 0.289 31.515 31.823 -0.994 0.000 0.987 52 V HN 1.520 nan 8.190 nan 0.000 0.436 53 G N 4.039 112.846 108.800 0.011 0.000 2.317 53 G HA2 -0.010 3.950 3.960 0.001 0.000 0.445 53 G HA3 -0.010 3.950 3.960 0.001 0.000 0.445 53 G C -1.386 173.579 174.900 0.108 0.000 1.486 53 G CA -1.038 44.117 45.100 0.093 0.000 0.991 53 G HN 0.512 nan 8.290 nan 0.000 0.660 54 N N -0.426 118.343 118.700 0.116 0.000 2.529 54 N HA 0.547 5.287 4.740 0.001 0.000 0.278 54 N C 0.048 175.575 175.510 0.028 0.000 1.146 54 N CA 0.004 53.076 53.050 0.037 0.000 0.980 54 N CB 1.314 39.856 38.487 0.092 0.000 1.124 54 N HN 0.507 nan 8.380 nan 0.000 0.458 55 I N 2.115 122.600 120.570 -0.142 0.000 2.404 55 I HA 0.267 4.438 4.170 0.001 0.000 0.293 55 I C -0.907 175.072 176.117 -0.231 0.000 0.992 55 I CA -0.730 60.533 61.300 -0.062 0.000 1.149 55 I CB 0.936 38.923 38.000 -0.022 0.000 1.315 55 I HN 0.312 nan 8.210 nan 0.000 0.446 56 Y N 5.695 126.073 120.300 0.130 0.000 2.338 56 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 56 Y C -0.572 175.412 175.900 0.139 0.000 0.965 56 Y CA -0.695 57.479 58.100 0.124 0.000 1.208 56 Y CB 1.214 39.695 38.460 0.035 0.000 1.132 56 Y HN 0.403 nan 8.280 nan 0.000 0.469 57 Y N 2.621 123.011 120.300 0.150 0.000 2.323 57 Y HA 0.635 5.186 4.550 0.000 0.000 0.331 57 Y C -0.413 175.555 175.900 0.113 0.000 1.092 57 Y CA -0.488 57.685 58.100 0.122 0.000 1.150 57 Y CB 1.253 39.764 38.460 0.085 0.000 1.200 57 Y HN 0.540 nan 8.280 nan 0.000 0.472 58 T N 6.548 120.617 114.554 -0.809 0.000 2.848 58 T HA 0.189 4.540 4.350 0.001 0.000 0.285 58 T C -1.144 173.011 174.700 -0.909 0.000 0.995 58 T CA -0.762 60.985 62.100 -0.588 0.000 0.970 58 T CB 1.299 70.010 68.868 -0.262 0.000 0.976 58 T HN 0.677 nan 8.240 nan 0.000 0.441 59 Q N 2.420 121.963 119.800 -0.429 0.000 2.307 59 Q HA 0.358 4.698 4.340 0.001 0.000 0.259 59 Q C 0.132 176.056 176.000 -0.127 0.000 0.998 59 Q CA -0.301 55.404 55.803 -0.164 0.000 0.923 59 Q CB 0.596 29.380 28.738 0.076 0.000 1.196 59 Q HN 0.665 nan 8.270 nan 0.000 0.416 60 S N 2.255 117.886 115.700 -0.115 0.000 2.568 60 S HA 0.055 4.525 4.470 0.001 0.000 0.282 60 S C 0.826 175.398 174.600 -0.046 0.000 1.338 60 S CA 0.379 58.532 58.200 -0.080 0.000 1.045 60 S CB 0.652 63.808 63.200 -0.073 0.000 0.873 60 S HN 0.801 nan 8.310 nan 0.000 0.516 61 T N -0.357 114.174 114.554 -0.038 0.000 3.044 61 T HA 0.223 4.574 4.350 0.001 0.000 0.260 61 T C 0.102 174.788 174.700 -0.022 0.000 1.019 61 T CA 0.126 62.212 62.100 -0.025 0.000 0.921 61 T CB -0.118 68.737 68.868 -0.022 0.000 1.053 61 T HN 0.662 nan 8.240 nan 0.000 0.533 62 D N 0.405 120.790 120.400 -0.026 0.000 2.571 62 D HA 0.320 4.960 4.640 0.001 0.000 0.239 62 D C 1.459 177.747 176.300 -0.021 0.000 1.267 62 D CA -0.152 53.835 54.000 -0.020 0.000 0.823 62 D CB -0.369 40.420 40.800 -0.019 0.000 1.056 62 D HN 0.372 nan 8.370 nan 0.000 0.494 63 G N 0.604 109.388 108.800 -0.026 0.000 2.168 63 G HA2 -0.344 3.616 3.960 0.001 0.000 0.257 63 G HA3 -0.344 3.616 3.960 0.001 0.000 0.257 63 G C 0.125 175.004 174.900 -0.035 0.000 0.997 63 G CA 0.350 45.432 45.100 -0.029 0.000 0.708 63 G HN 0.455 nan 8.290 nan 0.000 0.520 64 K N 0.252 120.630 120.400 -0.037 0.000 2.118 64 K HA 0.560 4.880 4.320 0.001 0.000 0.267 64 K C -0.198 176.370 176.600 -0.054 0.000 0.991 64 K CA -0.217 56.050 56.287 -0.033 0.000 0.916 64 K CB 1.142 33.631 32.500 -0.019 0.000 1.041 64 K HN 0.083 nan 8.250 nan 0.000 0.455 65 T N 1.620 116.148 114.554 -0.044 0.000 2.807 65 T HA 0.298 4.648 4.350 0.001 0.000 0.279 65 T C -1.214 173.517 174.700 0.051 0.000 0.993 65 T CA -0.615 61.449 62.100 -0.060 0.000 0.970 65 T CB 1.172 69.960 68.868 -0.133 0.000 0.950 65 T HN 0.557 nan 8.240 nan 0.000 0.441 66 D N 1.583 122.053 120.400 0.117 0.000 2.655 66 D HA 0.582 5.222 4.640 0.001 0.000 0.229 66 D C -1.922 174.521 176.300 0.237 0.000 1.229 66 D CA -0.581 53.516 54.000 0.162 0.000 0.807 66 D CB 1.647 42.506 40.800 0.098 0.000 1.514 66 D HN 0.344 nan 8.370 nan 0.000 0.444 67 L N 2.061 123.431 121.223 0.246 0.000 2.439 67 L HA 0.546 4.886 4.340 0.001 0.000 0.270 67 L C -1.614 175.441 176.870 0.308 0.000 0.972 67 L CA -0.065 54.925 54.840 0.249 0.000 0.836 67 L CB 1.652 43.822 42.059 0.185 0.000 1.255 67 L HN 0.436 nan 8.230 nan 0.000 0.404 68 Q N 5.782 125.735 119.800 0.255 0.000 2.356 68 Q HA 0.656 4.996 4.340 0.001 0.000 0.270 68 Q C -1.365 174.803 176.000 0.279 0.000 1.058 68 Q CA -0.648 55.316 55.803 0.268 0.000 0.802 68 Q CB 3.103 31.947 28.738 0.176 0.000 1.303 68 Q HN 0.613 nan 8.270 nan 0.000 0.444 69 I N 2.165 122.937 120.570 0.338 0.000 2.418 69 I HA 0.324 4.495 4.170 0.001 0.000 0.287 69 I C -1.270 175.006 176.117 0.265 0.000 1.008 69 I CA -0.952 60.526 61.300 0.297 0.000 1.104 69 I CB 1.142 39.329 38.000 0.310 0.000 1.264 69 I HN 0.580 nan 8.210 nan 0.000 0.438 70 Y N 5.862 126.238 120.300 0.127 0.000 2.360 70 Y HA 0.841 5.391 4.550 0.001 0.000 0.337 70 Y C 0.230 176.187 175.900 0.096 0.000 1.039 70 Y CA -0.015 58.140 58.100 0.092 0.000 1.109 70 Y CB 1.738 40.239 38.460 0.068 0.000 1.201 70 Y HN 0.707 nan 8.280 nan 0.000 0.458 71 G N 4.498 112.897 108.800 -0.669 0.000 2.343 71 G HA2 0.158 4.119 3.960 0.001 0.000 0.289 71 G HA3 0.158 4.119 3.960 0.001 0.000 0.289 71 G C -3.381 171.311 174.900 -0.347 0.000 1.295 71 G CA -1.301 43.534 45.100 -0.442 0.000 0.869 71 G HN 0.416 nan 8.290 nan 0.000 0.522 72 P HA 0.172 nan 4.420 nan 0.000 0.265 72 P C 0.364 177.614 177.300 -0.084 0.000 1.193 72 P CA 0.294 63.322 63.100 -0.120 0.000 0.765 72 P CB 0.642 32.298 31.700 -0.074 0.000 0.823 73 D N 2.899 123.255 120.400 -0.073 0.000 2.149 73 D HA -0.228 4.413 4.640 0.001 0.000 0.198 73 D C 0.959 177.248 176.300 -0.018 0.000 0.990 73 D CA 1.654 55.629 54.000 -0.043 0.000 0.839 73 D CB -1.094 39.683 40.800 -0.038 0.000 0.948 73 D HN 0.351 nan 8.370 nan 0.000 0.460 74 N N 0.549 119.236 118.700 -0.022 0.000 2.494 74 N HA -0.094 4.647 4.740 0.001 0.000 0.182 74 N C 1.422 176.931 175.510 -0.002 0.000 1.076 74 N CA 0.381 53.424 53.050 -0.012 0.000 0.908 74 N CB -0.115 38.358 38.487 -0.023 0.000 0.967 74 N HN 0.245 nan 8.380 nan 0.000 0.449 75 I N 0.230 120.799 120.570 -0.000 0.000 2.628 75 I HA 0.039 4.209 4.170 0.001 0.000 0.255 75 I C 2.170 178.338 176.117 0.086 0.000 1.119 75 I CA 0.250 61.571 61.300 0.034 0.000 1.448 75 I CB -1.006 37.005 38.000 0.018 0.000 1.133 75 I HN -0.087 nan 8.210 nan 0.000 0.438 76 V N 1.982 121.935 119.914 0.066 0.000 2.332 76 V HA -0.248 3.872 4.120 0.001 0.000 0.248 76 V C 2.828 178.996 176.094 0.123 0.000 1.055 76 V CA 1.868 64.229 62.300 0.102 0.000 1.038 76 V CB -1.145 30.723 31.823 0.075 0.000 0.651 76 V HN 0.451 nan 8.190 nan 0.000 0.450 77 A N -0.492 122.378 122.820 0.084 0.000 2.125 77 A HA -0.093 4.228 4.320 0.001 0.000 0.219 77 A C 2.081 179.715 177.584 0.084 0.000 1.156 77 A CA 1.333 53.419 52.037 0.081 0.000 0.671 77 A CB -0.496 18.531 19.000 0.045 0.000 0.794 77 A HN 0.567 nan 8.150 nan 0.000 0.459 78 L N -0.533 120.742 121.223 0.087 0.000 2.478 78 L HA 0.136 4.477 4.340 0.001 0.000 0.223 78 L C 0.170 177.089 176.870 0.081 0.000 1.140 78 L CA 0.070 54.962 54.840 0.087 0.000 0.842 78 L CB -0.303 41.826 42.059 0.116 0.000 0.953 78 L HN 0.283 nan 8.230 nan 0.000 0.452 79 I N 0.501 121.122 120.570 0.086 0.000 2.325 79 I HA 0.101 4.271 4.170 0.001 0.000 0.291 79 I C -0.190 175.943 176.117 0.026 0.000 1.019 79 I CA -0.329 60.998 61.300 0.045 0.000 1.302 79 I CB 1.048 39.067 38.000 0.032 0.000 1.401 79 I HN 0.073 nan 8.210 nan 0.000 0.485 80 Q N 4.973 124.773 119.800 -0.000 0.000 2.241 80 Q HA 0.566 4.906 4.340 0.001 0.000 0.254 80 Q C -0.938 175.030 176.000 -0.052 0.000 0.917 80 Q CA -0.382 55.419 55.803 -0.004 0.000 0.919 80 Q CB 2.390 31.129 28.738 0.001 0.000 1.237 80 Q HN 0.423 nan 8.270 nan 0.000 0.434 81 V N 1.187 121.063 119.914 -0.062 0.000 2.604 81 V HA 0.954 5.074 4.120 0.001 0.000 0.305 81 V C -0.851 175.232 176.094 -0.018 0.000 1.043 81 V CA -0.657 61.572 62.300 -0.119 0.000 0.888 81 V CB 1.690 33.308 31.823 -0.343 0.000 0.995 81 V HN 0.831 nan 8.190 nan 0.000 0.429 82 A N 3.769 126.598 122.820 0.016 0.000 2.566 82 A HA 0.824 5.144 4.320 0.001 0.000 0.297 82 A C -1.565 176.093 177.584 0.123 0.000 1.059 82 A CA -0.488 51.591 52.037 0.071 0.000 0.691 82 A CB 1.962 20.995 19.000 0.056 0.000 1.282 82 A HN 0.637 nan 8.150 nan 0.000 0.401 83 V N 1.956 121.945 119.914 0.125 0.000 2.384 83 V HA 0.703 4.823 4.120 0.001 0.000 0.287 83 V C -0.024 176.180 176.094 0.183 0.000 1.020 83 V CA -0.324 62.068 62.300 0.152 0.000 0.850 83 V CB 1.371 33.291 31.823 0.163 0.000 0.987 83 V HN 0.946 nan 8.190 nan 0.000 0.436 84 K N 3.251 123.808 120.400 0.263 0.000 2.525 84 K HA 0.376 4.697 4.320 0.001 0.000 0.254 84 K C -0.705 176.045 176.600 0.251 0.000 0.934 84 K CA -0.552 55.874 56.287 0.232 0.000 0.802 84 K CB 1.546 34.162 32.500 0.193 0.000 1.295 84 K HN 0.637 nan 8.250 nan 0.000 0.433 85 D N 3.937 124.430 120.400 0.156 0.000 2.697 85 D HA -0.204 4.437 4.640 0.001 0.000 0.235 85 D C -0.675 175.688 176.300 0.105 0.000 1.167 85 D CA 1.132 55.205 54.000 0.122 0.000 0.656 85 D CB -0.722 40.156 40.800 0.128 0.000 1.025 85 D HN 0.872 nan 8.370 nan 0.000 0.419 86 N N -1.603 117.161 118.700 0.107 0.000 2.708 86 N HA -0.185 4.555 4.740 0.001 0.000 0.251 86 N C -0.561 175.013 175.510 0.108 0.000 1.123 86 N CA 1.701 54.818 53.050 0.112 0.000 0.739 86 N CB -1.268 37.264 38.487 0.075 0.000 1.113 86 N HN 0.395 nan 8.380 nan 0.000 0.561 87 T N 0.710 115.286 114.554 0.038 0.000 2.824 87 T HA 0.482 4.832 4.350 0.001 0.000 0.282 87 T C 0.099 174.607 174.700 -0.320 0.000 0.993 87 T CA -0.681 61.291 62.100 -0.213 0.000 0.967 87 T CB 2.377 70.945 68.868 -0.502 0.000 0.960 87 T HN 0.144 nan 8.240 nan 0.000 0.441 88 L N 4.169 125.074 121.223 -0.530 0.000 2.278 88 L HA 0.551 4.892 4.340 0.001 0.000 0.287 88 L C -1.425 175.124 176.870 -0.536 0.000 1.072 88 L CA -0.165 54.304 54.840 -0.619 0.000 0.819 88 L CB -0.527 40.774 42.059 -1.263 0.000 1.176 88 L HN 0.503 nan 8.230 nan 0.000 0.435 89 F N 6.015 125.848 119.950 -0.194 0.000 2.404 89 F HA 0.512 5.039 4.527 0.001 0.000 0.354 89 F C -0.263 175.444 175.800 -0.155 0.000 1.122 89 F CA -0.460 57.453 58.000 -0.145 0.000 1.080 89 F CB 1.165 40.106 39.000 -0.098 0.000 1.131 89 F HN 0.246 nan 8.300 nan 0.000 0.471 90 L N 4.141 125.368 121.223 0.008 0.000 2.325 90 L HA 0.638 4.978 4.340 0.001 0.000 0.281 90 L C -0.270 176.586 176.870 -0.023 0.000 1.004 90 L CA -0.442 54.370 54.840 -0.047 0.000 0.823 90 L CB 1.544 43.552 42.059 -0.085 0.000 1.236 90 L HN 0.693 nan 8.230 nan 0.000 0.415 91 S N 3.264 118.949 115.700 -0.025 0.000 2.697 91 S HA 0.904 5.375 4.470 0.001 0.000 0.289 91 S C -0.649 173.936 174.600 -0.025 0.000 1.149 91 S CA -0.814 57.368 58.200 -0.029 0.000 0.850 91 S CB 2.502 65.688 63.200 -0.022 0.000 1.151 91 S HN 0.566 nan 8.310 nan 0.000 0.491 92 I N -2.057 118.499 120.570 -0.023 0.000 3.074 92 I HA 0.641 4.812 4.170 0.001 0.000 0.310 92 I C -1.505 174.615 176.117 0.005 0.000 1.153 92 I CA -0.889 60.413 61.300 0.003 0.000 0.993 92 I CB 1.927 39.933 38.000 0.010 0.000 1.237 92 I HN 0.561 nan 8.210 nan 0.000 0.443 93 D N 2.838 123.253 120.400 0.025 0.000 2.359 93 D HA 0.157 4.798 4.640 0.001 0.000 0.250 93 D C 0.539 176.857 176.300 0.030 0.000 1.264 93 D CA 0.074 54.087 54.000 0.021 0.000 0.911 93 D CB 1.099 41.915 40.800 0.026 0.000 1.056 93 D HN 0.578 nan 8.370 nan 0.000 0.499 94 K N 1.261 121.669 120.400 0.013 0.000 2.362 94 K HA -0.032 4.289 4.320 0.001 0.000 0.200 94 K C 1.496 178.112 176.600 0.027 0.000 1.046 94 K CA 0.533 56.829 56.287 0.015 0.000 0.952 94 K CB 0.258 32.754 32.500 -0.007 0.000 0.753 94 K HN 0.210 nan 8.250 nan 0.000 0.466 95 S N 0.610 116.323 115.700 0.023 0.000 2.562 95 S HA 0.043 4.514 4.470 0.001 0.000 0.221 95 S C 0.340 174.958 174.600 0.030 0.000 0.975 95 S CA 0.444 58.656 58.200 0.021 0.000 0.918 95 S CB 0.168 63.376 63.200 0.012 0.000 0.772 95 S HN 0.130 nan 8.310 nan 0.000 0.531 96 K N 2.786 123.213 120.400 0.045 0.000 2.276 96 K HA 0.245 4.566 4.320 0.001 0.000 0.285 96 K C -0.327 176.307 176.600 0.056 0.000 1.062 96 K CA 0.037 56.351 56.287 0.045 0.000 0.918 96 K CB 0.810 33.340 32.500 0.050 0.000 1.055 96 K HN 0.204 nan 8.250 nan 0.000 0.477 97 K N 1.840 122.255 120.400 0.024 0.000 2.276 97 K HA 0.271 4.591 4.320 0.001 0.000 0.283 97 K C -0.340 176.231 176.600 -0.048 0.000 1.044 97 K CA -0.445 55.848 56.287 0.010 0.000 0.944 97 K CB 1.108 33.609 32.500 0.001 0.000 1.012 97 K HN 0.171 nan 8.250 nan 0.000 0.472 98 V N 2.984 122.830 119.914 -0.114 0.000 2.531 98 V HA 0.246 4.366 4.120 0.001 0.000 0.301 98 V C 1.242 177.175 176.094 -0.268 0.000 1.034 98 V CA -0.615 61.498 62.300 -0.313 0.000 0.865 98 V CB 1.388 32.730 31.823 -0.802 0.000 0.995 98 V HN 0.982 nan 8.190 nan 0.000 0.424 99 R N 3.800 124.178 120.500 -0.204 0.000 2.091 99 R HA -0.084 4.256 4.340 0.001 0.000 0.238 99 R C 0.668 176.886 176.300 -0.137 0.000 1.136 99 R CA 2.262 58.286 56.100 -0.128 0.000 0.959 99 R CB -0.918 29.326 30.300 -0.093 0.000 0.856 99 R HN 1.084 nan 8.270 nan 0.000 0.437 100 N N -4.527 114.032 118.700 -0.234 0.000 2.859 100 N HA 0.389 5.129 4.740 0.001 0.000 0.250 100 N C -1.023 174.314 175.510 -0.288 0.000 1.341 100 N CA -0.728 52.225 53.050 -0.161 0.000 0.881 100 N CB 0.398 38.865 38.487 -0.033 0.000 1.516 100 N HN -0.028 nan 8.380 nan 0.000 0.503 101 F N -0.106 119.863 119.950 0.032 0.000 2.850 101 F HA 0.421 4.948 4.527 0.000 0.000 0.306 101 F C 0.430 176.260 175.800 0.050 0.000 1.162 101 F CA -0.615 57.408 58.000 0.039 0.000 1.327 101 F CB 0.409 39.436 39.000 0.045 0.000 0.953 101 F HN 0.162 nan 8.300 nan 0.000 0.507 102 K N 1.677 122.168 120.400 0.152 0.000 2.401 102 K HA 0.302 4.622 4.320 0.001 0.000 0.278 102 K C 0.096 176.769 176.600 0.122 0.000 1.018 102 K CA 0.099 56.461 56.287 0.126 0.000 0.981 102 K CB 0.700 33.249 32.500 0.081 0.000 0.933 102 K HN 0.250 nan 8.250 nan 0.000 0.477 106 I N 3.163 123.889 120.570 0.260 0.000 2.330 106 I HA 0.246 4.416 4.170 0.001 0.000 0.289 106 I C -0.228 176.035 176.117 0.243 0.000 1.001 106 I CA -0.531 60.897 61.300 0.213 0.000 1.193 106 I CB 2.018 40.109 38.000 0.150 0.000 1.345 106 I HN 0.404 nan 8.210 nan 0.000 0.461 107 T N 7.449 122.130 114.554 0.211 0.000 2.770 107 T HA 0.619 4.970 4.350 0.001 0.000 0.283 107 T C -0.163 174.643 174.700 0.177 0.000 0.988 107 T CA -0.287 61.928 62.100 0.192 0.000 0.957 107 T CB 0.696 69.641 68.868 0.128 0.000 0.930 107 T HN 0.263 nan 8.240 nan 0.000 0.443 108 I N 2.357 123.043 120.570 0.192 0.000 2.509 108 I HA 0.602 4.773 4.170 0.001 0.000 0.293 108 I C 0.114 176.308 176.117 0.128 0.000 1.020 108 I CA -0.772 60.679 61.300 0.251 0.000 1.088 108 I CB 2.332 40.549 38.000 0.361 0.000 1.267 108 I HN 0.460 nan 8.210 nan 0.000 0.430 109 T N 3.694 118.332 114.554 0.140 0.000 2.933 109 T HA 0.691 5.042 4.350 0.001 0.000 0.305 109 T C -1.050 173.644 174.700 -0.009 0.000 1.092 109 T CA -0.416 61.629 62.100 -0.092 0.000 1.008 109 T CB 1.310 70.102 68.868 -0.127 0.000 1.102 109 T HN 0.846 nan 8.240 nan 0.000 0.469 110 S N 3.799 119.454 115.700 -0.074 0.000 2.565 110 S HA 0.617 5.088 4.470 0.001 0.000 0.269 110 S C -2.724 171.841 174.600 -0.058 0.000 1.153 110 S CA -1.140 56.964 58.200 -0.160 0.000 0.835 110 S CB 1.655 64.592 63.200 -0.438 0.000 1.122 110 S HN 0.412 nan 8.310 nan 0.000 0.462 111 P HA 0.079 nan 4.420 nan 0.000 0.219 111 P C 0.590 177.899 177.300 0.015 0.000 1.150 111 P CA 1.462 64.541 63.100 -0.034 0.000 0.814 111 P CB -0.070 31.601 31.700 -0.049 0.000 0.787 112 T N -3.340 111.221 114.554 0.011 0.000 2.906 112 T HA 0.679 5.029 4.350 0.001 0.000 0.295 112 T C -1.416 173.307 174.700 0.038 0.000 1.075 112 T CA -0.946 61.173 62.100 0.032 0.000 1.005 112 T CB 1.570 70.435 68.868 -0.004 0.000 1.136 112 T HN -0.170 nan 8.240 nan 0.000 0.498 113 L N 1.567 122.792 121.223 0.004 0.000 2.516 113 L HA 0.579 4.919 4.340 0.001 0.000 0.267 113 L C -0.433 176.391 176.870 -0.076 0.000 0.957 113 L CA -0.214 54.569 54.840 -0.095 0.000 0.860 113 L CB 1.918 43.759 42.059 -0.362 0.000 1.265 113 L HN 0.884 nan 8.230 nan 0.000 0.403 114 N N 2.059 120.722 118.700 -0.062 0.000 2.257 114 N HA 0.482 5.222 4.740 0.001 0.000 0.200 114 N C -0.041 175.435 175.510 -0.056 0.000 1.163 114 N CA 0.264 53.286 53.050 -0.046 0.000 0.891 114 N CB 1.253 39.726 38.487 -0.024 0.000 1.067 114 N HN 0.632 nan 8.380 nan 0.000 0.497 115 G N 0.370 109.124 108.800 -0.077 0.000 2.759 115 G HA2 0.635 4.595 3.960 0.001 0.000 0.297 115 G HA3 0.635 4.595 3.960 0.001 0.000 0.297 115 G C -1.709 173.129 174.900 -0.103 0.000 1.434 115 G CA -0.468 44.586 45.100 -0.077 0.000 0.980 115 G HN -0.013 nan 8.290 nan 0.000 0.531 116 I N 1.241 121.758 120.570 -0.087 0.000 2.468 116 I HA 0.429 4.599 4.170 0.001 0.000 0.285 116 I C -0.135 175.962 176.117 -0.033 0.000 1.039 116 I CA -0.763 60.491 61.300 -0.077 0.000 1.074 116 I CB 2.347 40.296 38.000 -0.086 0.000 1.228 116 I HN 0.411 nan 8.210 nan 0.000 0.436 117 S N 6.869 122.552 115.700 -0.029 0.000 2.594 117 S HA 0.528 4.998 4.470 0.001 0.000 0.322 117 S C -1.096 173.534 174.600 0.050 0.000 1.085 117 S CA -0.385 57.814 58.200 -0.001 0.000 1.116 117 S CB 0.328 63.506 63.200 -0.036 0.000 0.979 117 S HN 0.394 nan 8.310 nan 0.000 0.465 118 F N 4.729 124.637 119.950 -0.071 0.000 2.426 118 F HA 0.566 5.093 4.527 0.001 0.000 0.348 118 F C 0.317 176.084 175.800 -0.055 0.000 1.124 118 F CA -0.514 57.444 58.000 -0.070 0.000 1.008 118 F CB 1.263 40.215 39.000 -0.079 0.000 1.139 118 F HN 0.582 nan 8.300 nan 0.000 0.452 119 K N 4.538 124.521 120.400 -0.694 0.000 2.826 119 K HA 0.355 4.676 4.320 0.001 0.000 0.206 119 K C 0.282 176.492 176.600 -0.650 0.000 1.116 119 K CA -0.323 55.670 56.287 -0.490 0.000 1.045 119 K CB 1.164 33.515 32.500 -0.249 0.000 0.758 119 K HN 0.764 nan 8.250 nan 0.000 0.465 120 G N 0.080 108.128 108.800 -1.253 0.000 3.212 120 G HA2 0.501 4.462 3.960 0.001 0.000 0.188 120 G HA3 0.501 4.462 3.960 0.001 0.000 0.188 120 G C -1.109 173.613 174.900 -0.297 0.000 1.254 120 G CA -0.374 44.286 45.100 -0.734 0.000 0.957 120 G HN -0.034 nan 8.290 nan 0.000 0.596 121 V N 0.582 120.465 119.914 -0.051 0.000 2.407 121 V HA 0.808 4.928 4.120 0.001 0.000 0.291 121 V C 0.533 176.749 176.094 0.203 0.000 1.018 121 V CA 0.603 62.958 62.300 0.090 0.000 0.842 121 V CB 0.377 32.172 31.823 -0.046 0.000 0.996 121 V HN 1.695 nan 8.190 nan 0.000 0.426 122 G N 3.878 112.815 108.800 0.230 0.000 2.347 122 G HA2 0.187 4.147 3.960 0.001 0.000 0.321 122 G HA3 0.187 4.147 3.960 0.001 0.000 0.321 122 G C -2.002 172.786 174.900 -0.186 0.000 1.412 122 G CA -0.926 44.216 45.100 0.070 0.000 0.990 122 G HN 0.474 nan 8.290 nan 0.000 0.637 123 D N -0.525 119.738 120.400 -0.229 0.000 2.225 123 D HA 0.542 5.182 4.640 0.001 0.000 0.249 123 D C 0.021 175.982 176.300 -0.566 0.000 1.052 123 D CA -0.137 53.617 54.000 -0.408 0.000 0.909 123 D CB 2.113 42.737 40.800 -0.293 0.000 1.186 123 D HN 0.323 nan 8.370 nan 0.000 0.431 124 V N 2.955 122.455 119.914 -0.689 0.000 2.384 124 V HA 0.249 4.370 4.120 0.001 0.000 0.287 124 V C -0.109 175.660 176.094 -0.541 0.000 1.020 124 V CA -0.635 61.330 62.300 -0.558 0.000 0.850 124 V CB 1.277 32.786 31.823 -0.523 0.000 0.987 124 V HN 0.463 nan 8.190 nan 0.000 0.436 125 H N 5.054 123.937 119.070 -0.312 0.000 2.622 125 H HA 0.596 5.152 4.556 0.001 0.000 0.363 125 H C -0.856 174.467 175.328 -0.007 0.000 1.151 125 H CA -0.670 55.273 56.048 -0.176 0.000 1.184 125 H CB 2.928 32.552 29.762 -0.230 0.000 1.643 125 H HN 0.477 nan 8.280 nan 0.000 0.531 126 I N 2.402 123.074 120.570 0.170 0.000 2.698 126 I HA 0.086 4.256 4.170 0.001 0.000 0.276 126 I C 0.797 177.009 176.117 0.159 0.000 1.166 126 I CA -0.042 61.377 61.300 0.197 0.000 1.101 126 I CB 1.042 39.157 38.000 0.191 0.000 1.305 126 I HN 0.589 nan 8.210 nan 0.000 0.526 127 E N 2.274 122.578 120.200 0.172 0.000 2.152 127 E HA -0.041 4.309 4.350 0.001 0.000 0.192 127 E C 0.607 177.254 176.600 0.078 0.000 0.983 127 E CA 0.855 57.333 56.400 0.129 0.000 0.818 127 E CB 0.204 29.975 29.700 0.117 0.000 0.758 127 E HN 0.534 nan 8.360 nan 0.000 0.467 128 N N 0.082 118.821 118.700 0.064 0.000 2.401 128 N HA 0.177 4.917 4.740 0.001 0.000 0.264 128 N C -0.304 175.230 175.510 0.039 0.000 1.238 128 N CA 0.456 53.528 53.050 0.036 0.000 0.889 128 N CB 1.666 40.160 38.487 0.012 0.000 1.196 128 N HN 0.126 nan 8.380 nan 0.000 0.511 129 G N 1.004 109.840 108.800 0.060 0.000 2.650 129 G HA2 -0.030 3.930 3.960 0.001 0.000 0.686 129 G HA3 -0.030 3.930 3.960 0.001 0.000 0.686 129 G C -1.682 173.273 174.900 0.092 0.000 1.205 129 G CA -0.915 44.221 45.100 0.061 0.000 0.781 129 G HN 0.213 nan 8.290 nan 0.000 0.648 130 L N 0.591 121.865 121.223 0.085 0.000 2.562 130 L HA 0.799 5.139 4.340 0.001 0.000 0.266 130 L C -0.107 176.799 176.870 0.060 0.000 0.949 130 L CA -0.212 54.691 54.840 0.105 0.000 0.879 130 L CB 2.339 44.474 42.059 0.128 0.000 1.278 130 L HN 0.863 nan 8.230 nan 0.000 0.404 131 T N 3.257 117.843 114.554 0.053 0.000 2.772 131 T HA 0.702 5.052 4.350 0.001 0.000 0.288 131 T C -0.458 174.259 174.700 0.028 0.000 0.994 131 T CA -0.280 61.839 62.100 0.032 0.000 0.951 131 T CB 1.166 70.048 68.868 0.024 0.000 0.933 131 T HN 0.734 nan 8.240 nan 0.000 0.447 132 T N 1.119 115.683 114.554 0.017 0.000 2.816 132 T HA 0.378 4.728 4.350 0.001 0.000 0.299 132 T C 0.008 174.710 174.700 0.003 0.000 1.230 132 T CA -0.697 61.409 62.100 0.009 0.000 1.007 132 T CB 1.461 70.330 68.868 0.003 0.000 1.289 132 T HN 0.523 nan 8.240 nan 0.000 0.508 133 D N 1.264 121.664 120.400 0.000 0.000 2.146 133 D HA 0.098 4.738 4.640 0.001 0.000 0.209 133 D C 0.169 176.467 176.300 -0.004 0.000 0.973 133 D CA 0.891 54.890 54.000 -0.001 0.000 0.860 133 D CB -0.106 40.694 40.800 -0.001 0.000 1.015 133 D HN 0.398 nan 8.370 nan 0.000 0.465 134 N N -0.024 118.672 118.700 -0.007 0.000 2.314 134 N HA 0.442 5.182 4.740 0.001 0.000 0.294 134 N C -1.508 173.993 175.510 -0.016 0.000 1.029 134 N CA -0.599 52.446 53.050 -0.009 0.000 0.845 134 N CB 2.805 41.289 38.487 -0.006 0.000 1.321 134 N HN 0.077 nan 8.380 nan 0.000 0.481 135 L N 1.543 122.754 121.223 -0.019 0.000 2.356 135 L HA 0.474 4.815 4.340 0.001 0.000 0.277 135 L C -1.091 175.763 176.870 -0.026 0.000 0.996 135 L CA -0.449 54.373 54.840 -0.030 0.000 0.822 135 L CB 1.502 43.540 42.059 -0.034 0.000 1.256 135 L HN 0.397 nan 8.230 nan 0.000 0.413 136 D N 5.161 125.542 120.400 -0.031 0.000 2.425 136 D HA 0.401 5.042 4.640 0.001 0.000 0.240 136 D C -1.096 175.186 176.300 -0.029 0.000 1.080 136 D CA -0.245 53.743 54.000 -0.021 0.000 0.836 136 D CB 1.017 41.808 40.800 -0.014 0.000 1.125 136 D HN 0.321 nan 8.370 nan 0.000 0.525 137 I N 3.624 124.181 120.570 -0.022 0.000 2.355 137 I HA 0.266 4.436 4.170 0.001 0.000 0.288 137 I C -0.118 175.997 176.117 -0.004 0.000 0.999 137 I CA -0.597 60.688 61.300 -0.024 0.000 1.163 137 I CB 1.393 39.371 38.000 -0.036 0.000 1.316 137 I HN 0.312 nan 8.210 nan 0.000 0.454 138 E N 4.969 125.172 120.200 0.005 0.000 2.207 138 E HA 0.255 4.605 4.350 0.001 0.000 0.250 138 E C -0.548 176.078 176.600 0.044 0.000 0.890 138 E CA -0.371 56.041 56.400 0.020 0.000 0.749 138 E CB 1.806 31.513 29.700 0.012 0.000 1.193 138 E HN 0.524 nan 8.360 nan 0.000 0.423 139 S N 1.885 117.614 115.700 0.048 0.000 2.422 139 S HA 0.472 4.942 4.470 0.001 0.000 0.308 139 S C 0.264 174.909 174.600 0.075 0.000 1.097 139 S CA -0.874 57.381 58.200 0.092 0.000 1.099 139 S CB 1.220 64.455 63.200 0.057 0.000 0.976 139 S HN 0.320 nan 8.310 nan 0.000 0.471 140 K N 2.074 122.522 120.400 0.079 0.000 2.592 140 K HA 0.362 4.683 4.320 0.001 0.000 0.203 140 K C 0.732 177.335 176.600 0.005 0.000 1.070 140 K CA -0.322 55.980 56.287 0.023 0.000 1.062 140 K CB 1.141 33.633 32.500 -0.012 0.000 0.814 140 K HN 0.712 nan 8.250 nan 0.000 0.502 141 G N -0.055 108.793 108.800 0.080 0.000 3.209 141 G HA2 0.481 4.441 3.960 0.001 0.000 0.236 141 G HA3 0.481 4.441 3.960 0.001 0.000 0.236 141 G C -1.101 173.870 174.900 0.119 0.000 1.329 141 G CA -0.545 44.589 45.100 0.056 0.000 1.015 141 G HN -0.052 nan 8.290 nan 0.000 0.571 142 V N 0.808 120.801 119.914 0.132 0.000 2.311 142 V HA 0.765 4.886 4.120 0.001 0.000 0.275 142 V C 0.666 176.834 176.094 0.124 0.000 1.022 142 V CA 0.652 63.009 62.300 0.094 0.000 0.830 142 V CB -0.035 31.817 31.823 0.048 0.000 1.012 142 V HN 1.565 nan 8.190 nan 0.000 0.452 143 G N 4.363 113.198 108.800 0.058 0.000 2.361 143 G HA2 0.082 4.042 3.960 0.001 0.000 0.305 143 G HA3 0.082 4.042 3.960 0.001 0.000 0.305 143 G C -1.589 173.251 174.900 -0.099 0.000 1.367 143 G CA -0.924 44.161 45.100 -0.025 0.000 0.951 143 G HN 0.455 nan 8.290 nan 0.000 0.615 144 N N -1.368 117.228 118.700 -0.172 0.000 2.482 144 N HA 0.696 5.436 4.740 0.001 0.000 0.279 144 N C -0.507 174.814 175.510 -0.315 0.000 1.182 144 N CA -0.364 52.568 53.050 -0.197 0.000 0.969 144 N CB 1.978 40.363 38.487 -0.170 0.000 1.201 144 N HN 0.468 nan 8.380 nan 0.000 0.523 145 V N 0.692 120.449 119.914 -0.261 0.000 2.487 145 V HA 0.276 4.396 4.120 0.001 0.000 0.298 145 V C -0.718 175.234 176.094 -0.236 0.000 1.028 145 V CA -0.685 61.445 62.300 -0.284 0.000 0.860 145 V CB 1.701 33.403 31.823 -0.202 0.000 0.991 145 V HN 0.557 nan 8.190 nan 0.000 0.427 146 D N 4.884 125.115 120.400 -0.281 0.000 2.473 146 D HA 0.488 5.128 4.640 0.001 0.000 0.253 146 D C -0.982 175.275 176.300 -0.072 0.000 1.233 146 D CA -0.170 53.734 54.000 -0.161 0.000 0.908 146 D CB 1.341 42.044 40.800 -0.162 0.000 1.170 146 D HN 0.429 nan 8.370 nan 0.000 0.558 147 I N 3.269 123.818 120.570 -0.036 0.000 2.389 147 I HA 0.241 4.411 4.170 0.001 0.000 0.288 147 I C -0.009 176.119 176.117 0.020 0.000 0.999 147 I CA -0.684 60.618 61.300 0.003 0.000 1.129 147 I CB 1.645 39.637 38.000 -0.012 0.000 1.288 147 I HN 0.066 nan 8.210 nan 0.000 0.444 148 Q N 3.563 123.389 119.800 0.044 0.000 2.345 148 Q HA 0.416 4.756 4.340 0.001 0.000 0.268 148 Q C -0.017 176.007 176.000 0.040 0.000 1.054 148 Q CA -0.580 55.247 55.803 0.040 0.000 0.835 148 Q CB 2.116 30.884 28.738 0.050 0.000 1.339 148 Q HN 0.714 nan 8.270 nan 0.000 0.447 149 S N 0.474 116.191 115.700 0.029 0.000 3.628 149 S HA -0.209 4.261 4.470 0.001 0.000 0.373 149 S C -0.106 174.511 174.600 0.029 0.000 0.968 149 S CA 0.232 58.448 58.200 0.026 0.000 1.215 149 S CB -1.379 61.838 63.200 0.027 0.000 0.912 149 S HN 0.515 nan 8.310 nan 0.000 0.495 150 L N 1.906 123.143 121.223 0.023 0.000 2.331 150 L HA 0.596 4.936 4.340 0.001 0.000 0.278 150 L C 0.222 177.101 176.870 0.015 0.000 1.106 150 L CA 0.820 55.673 54.840 0.021 0.000 0.824 150 L CB 1.145 43.211 42.059 0.011 0.000 1.142 150 L HN 0.233 nan 8.230 nan 0.000 0.443 151 T N 5.233 119.796 114.554 0.016 0.000 2.864 151 T HA 0.572 4.922 4.350 0.001 0.000 0.299 151 T C -0.582 174.122 174.700 0.008 0.000 1.011 151 T CA -0.410 61.697 62.100 0.011 0.000 0.975 151 T CB 0.377 69.252 68.868 0.012 0.000 0.962 151 T HN 0.891 nan 8.240 nan 0.000 0.448 152 C N 2.627 121.929 119.300 0.003 0.000 3.323 152 C HA 0.666 5.126 4.460 0.001 0.000 0.324 152 C C 0.889 175.878 174.990 -0.002 0.000 1.428 152 C CA -0.734 58.284 59.018 0.000 0.000 1.368 152 C CB 1.705 29.443 27.740 -0.004 0.000 1.731 152 C HN 0.613 nan 8.230 nan 0.000 0.455 153 Q N 0.781 120.579 119.800 -0.003 0.000 2.159 153 Q HA 0.272 4.613 4.340 0.001 0.000 0.194 153 Q C 0.206 176.202 176.000 -0.005 0.000 0.968 153 Q CA 1.173 56.974 55.803 -0.003 0.000 0.837 153 Q CB -0.034 28.703 28.738 -0.002 0.000 0.920 153 Q HN 0.739 nan 8.270 nan 0.000 0.485 154 K N 0.919 121.315 120.400 -0.006 0.000 2.345 154 K HA 0.389 4.709 4.320 0.001 0.000 0.255 154 K C -1.495 175.099 176.600 -0.010 0.000 0.934 154 K CA -0.709 55.574 56.287 -0.007 0.000 0.801 154 K CB 1.392 33.890 32.500 -0.003 0.000 1.137 154 K HN 0.028 nan 8.250 nan 0.000 0.424 155 L N 3.629 124.843 121.223 -0.015 0.000 2.362 155 L HA 0.507 4.847 4.340 0.001 0.000 0.275 155 L C -1.413 175.444 176.870 -0.022 0.000 0.998 155 L CA -0.275 54.552 54.840 -0.021 0.000 0.820 155 L CB 1.552 43.595 42.059 -0.026 0.000 1.270 155 L HN 0.612 nan 8.230 nan 0.000 0.415 156 N N 3.582 122.274 118.700 -0.014 0.000 2.448 156 N HA 0.641 5.382 4.740 0.001 0.000 0.279 156 N C -1.913 173.597 175.510 -0.000 0.000 1.025 156 N CA -0.373 52.679 53.050 0.003 0.000 0.898 156 N CB 1.819 40.324 38.487 0.030 0.000 1.303 156 N HN 0.373 nan 8.380 nan 0.000 0.495 157 V N 3.489 123.396 119.914 -0.011 0.000 2.487 157 V HA 0.456 4.576 4.120 0.001 0.000 0.298 157 V C -0.678 175.441 176.094 0.041 0.000 1.028 157 V CA -0.690 61.606 62.300 -0.008 0.000 0.860 157 V CB 1.603 33.402 31.823 -0.040 0.000 0.991 157 V HN 0.585 nan 8.190 nan 0.000 0.427 158 Q N 3.317 123.149 119.800 0.053 0.000 2.454 158 Q HA 0.405 4.745 4.340 0.001 0.000 0.255 158 Q C -0.083 175.944 176.000 0.043 0.000 1.034 158 Q CA -0.168 55.681 55.803 0.076 0.000 0.736 158 Q CB 2.125 30.904 28.738 0.067 0.000 1.210 158 Q HN 0.913 nan 8.270 nan 0.000 0.500 162 V N 1.383 121.313 119.914 0.026 0.000 2.334 162 V HA 0.811 4.932 4.120 0.001 0.000 0.281 162 V C 0.699 176.803 176.094 0.015 0.000 1.016 162 V CA 0.740 63.051 62.300 0.018 0.000 0.832 162 V CB 0.183 32.016 31.823 0.017 0.000 0.999 162 V HN 2.111 nan 8.190 nan 0.000 0.439 163 G N 3.943 112.745 108.800 0.003 0.000 2.361 163 G HA2 0.224 4.184 3.960 0.001 0.000 0.305 163 G HA3 0.224 4.184 3.960 0.001 0.000 0.305 163 G C -2.060 172.826 174.900 -0.023 0.000 1.367 163 G CA -0.898 44.194 45.100 -0.013 0.000 0.951 163 G HN 0.462 nan 8.290 nan 0.000 0.615 164 D N -0.701 119.676 120.400 -0.039 0.000 2.181 164 D HA 0.570 5.210 4.640 0.001 0.000 0.248 164 D C -0.120 176.142 176.300 -0.063 0.000 1.020 164 D CA -0.210 53.765 54.000 -0.042 0.000 0.891 164 D CB 2.106 42.884 40.800 -0.037 0.000 1.187 164 D HN 0.323 nan 8.370 nan 0.000 0.443 165 V N 2.120 122.002 119.914 -0.053 0.000 2.326 165 V HA 0.232 4.352 4.120 0.001 0.000 0.281 165 V C 0.150 176.211 176.094 -0.055 0.000 1.015 165 V CA -0.759 61.502 62.300 -0.065 0.000 0.823 165 V CB 1.199 32.990 31.823 -0.053 0.000 1.009 165 V HN 0.310 nan 8.190 nan 0.000 0.436 166 K N 5.489 125.851 120.400 -0.064 0.000 2.213 166 K HA 0.772 5.092 4.320 0.001 0.000 0.270 166 K C -1.412 175.164 176.600 -0.039 0.000 1.002 166 K CA -0.527 55.734 56.287 -0.044 0.000 0.868 166 K CB 1.049 33.526 32.500 -0.039 0.000 1.093 166 K HN 0.601 nan 8.250 nan 0.000 0.454 167 L N 3.234 124.442 121.223 -0.025 0.000 2.410 167 L HA 0.474 4.814 4.340 0.001 0.000 0.270 167 L C -0.665 176.201 176.870 -0.008 0.000 0.983 167 L CA -0.765 54.064 54.840 -0.019 0.000 0.822 167 L CB 1.963 44.007 42.059 -0.024 0.000 1.285 167 L HN 0.632 nan 8.230 nan 0.000 0.409 168 E N 1.970 122.169 120.200 -0.001 0.000 2.314 168 E HA 0.769 5.119 4.350 0.001 0.000 0.272 168 E C -0.445 176.159 176.600 0.007 0.000 0.884 168 E CA 0.061 56.464 56.400 0.004 0.000 0.753 168 E CB 2.658 32.364 29.700 0.009 0.000 1.213 168 E HN 0.740 nan 8.360 nan 0.000 0.432 169 G N 1.999 110.803 108.800 0.006 0.000 2.240 169 G HA2 0.032 3.992 3.960 0.001 0.000 0.199 169 G HA3 0.032 3.992 3.960 0.001 0.000 0.199 169 G C -0.855 174.048 174.900 0.004 0.000 1.342 169 G CA -0.023 45.081 45.100 0.007 0.000 1.145 169 G HN 0.855 nan 8.290 nan 0.000 0.477 170 T N -2.228 112.329 114.554 0.003 0.000 2.903 170 T HA 0.989 5.339 4.350 0.001 0.000 0.299 170 T C -0.379 174.320 174.700 -0.001 0.000 1.093 170 T CA 0.545 62.646 62.100 0.001 0.000 1.002 170 T CB 1.792 70.662 68.868 0.003 0.000 1.127 170 T HN 2.469 nan 8.240 nan 0.000 0.488 171 A N 1.329 124.147 122.820 -0.004 0.000 2.549 171 A HA 0.646 4.966 4.320 0.001 0.000 0.297 171 A C 0.630 178.210 177.584 -0.007 0.000 1.061 171 A CA -0.717 51.315 52.037 -0.007 0.000 0.690 171 A CB 1.782 20.775 19.000 -0.012 0.000 1.287 171 A HN 0.682 nan 8.150 nan 0.000 0.402 172 Q N 0.059 119.855 119.800 -0.007 0.000 2.096 172 Q HA 0.156 4.496 4.340 0.001 0.000 0.197 172 Q C -0.064 175.930 176.000 -0.011 0.000 0.964 172 Q CA 1.514 57.313 55.803 -0.007 0.000 0.838 172 Q CB 0.036 28.771 28.738 -0.005 0.000 0.906 172 Q HN 0.719 nan 8.270 nan 0.000 0.444 173 I N -0.154 120.409 120.570 -0.013 0.000 2.545 173 I HA 0.477 4.647 4.170 0.001 0.000 0.292 173 I C -0.957 175.145 176.117 -0.024 0.000 1.040 173 I CA -0.925 60.365 61.300 -0.017 0.000 1.068 173 I CB 2.282 40.275 38.000 -0.012 0.000 1.251 173 I HN -0.193 nan 8.210 nan 0.000 0.424 174 A N 4.729 127.527 122.820 -0.037 0.000 2.375 174 A HA 0.854 5.174 4.320 0.001 0.000 0.291 174 A C -0.583 176.948 177.584 -0.088 0.000 1.160 174 A CA -0.548 51.457 52.037 -0.053 0.000 0.747 174 A CB 1.175 20.145 19.000 -0.049 0.000 1.170 174 A HN 0.768 nan 8.150 nan 0.000 0.458 175 A N 3.326 126.083 122.820 -0.105 0.000 2.253 175 A HA 0.673 4.993 4.320 0.001 0.000 0.316 175 A C -0.579 176.784 177.584 -0.367 0.000 1.327 175 A CA -0.239 51.669 52.037 -0.214 0.000 0.917 175 A CB -0.114 18.862 19.000 -0.040 0.000 1.162 175 A HN 0.821 nan 8.150 nan 0.000 0.535 176 L N 4.896 125.805 121.223 -0.524 0.000 2.318 176 L HA 0.409 4.750 4.340 0.001 0.000 0.277 176 L C -0.809 175.770 176.870 -0.485 0.000 1.008 176 L CA -0.472 54.145 54.840 -0.372 0.000 0.846 176 L CB 0.957 42.905 42.059 -0.184 0.000 1.220 176 L HN 0.648 nan 8.230 nan 0.000 0.423 177 H N 1.853 120.918 119.070 -0.009 0.000 2.762 177 H HA 0.310 4.866 4.556 0.001 0.000 0.310 177 H C -0.398 174.926 175.328 -0.006 0.000 1.004 177 H CA -0.569 55.474 56.048 -0.008 0.000 1.267 177 H CB 1.843 31.600 29.762 -0.008 0.000 1.437 177 H HN 0.510 nan 8.280 nan 0.000 0.498 178 S N 2.116 117.867 115.700 0.085 0.000 2.480 178 S HA 0.427 4.897 4.470 0.001 0.000 0.286 178 S C 0.658 175.287 174.600 0.049 0.000 1.180 178 S CA -0.862 57.367 58.200 0.049 0.000 1.075 178 S CB 2.233 65.447 63.200 0.023 0.000 0.996 178 S HN 0.625 nan 8.310 nan 0.000 0.487 179 K N 1.670 122.092 120.400 0.036 0.000 2.529 179 K HA 0.264 4.584 4.320 0.001 0.000 0.215 179 K C 1.091 177.701 176.600 0.017 0.000 1.286 179 K CA 0.124 56.427 56.287 0.026 0.000 0.997 179 K CB 0.822 33.335 32.500 0.022 0.000 1.063 179 K HN 0.710 nan 8.250 nan 0.000 0.590 180 G N 0.658 109.468 108.800 0.017 0.000 2.945 180 G HA2 0.390 4.351 3.960 0.001 0.000 0.156 180 G HA3 0.390 4.351 3.960 0.001 0.000 0.156 180 G C -0.808 174.098 174.900 0.011 0.000 1.375 180 G CA -0.299 44.808 45.100 0.013 0.000 1.039 180 G HN -0.074 nan 8.290 nan 0.000 0.586 181 V N 0.651 120.571 119.914 0.009 0.000 2.378 181 V HA 0.768 4.888 4.120 0.001 0.000 0.288 181 V C 0.593 176.690 176.094 0.005 0.000 1.016 181 V CA 0.575 62.880 62.300 0.008 0.000 0.840 181 V CB 0.184 32.012 31.823 0.007 0.000 0.994 181 V HN 1.581 nan 8.190 nan 0.000 0.431 182 G N 4.447 113.249 108.800 0.004 0.000 2.359 182 G HA2 0.068 4.028 3.960 0.001 0.000 0.314 182 G HA3 0.068 4.028 3.960 0.001 0.000 0.314 182 G C -1.771 173.128 174.900 -0.002 0.000 1.364 182 G CA -0.920 44.180 45.100 -0.001 0.000 0.978 182 G HN 0.502 nan 8.290 nan 0.000 0.615 183 N N -0.610 118.086 118.700 -0.007 0.000 2.417 183 N HA 0.630 5.370 4.740 0.001 0.000 0.300 183 N C -0.306 175.196 175.510 -0.014 0.000 1.102 183 N CA -0.538 52.508 53.050 -0.007 0.000 0.886 183 N CB 1.881 40.364 38.487 -0.007 0.000 1.203 183 N HN 0.508 nan 8.380 nan 0.000 0.496 184 I N 1.340 121.902 120.570 -0.013 0.000 2.307 184 I HA 0.123 4.293 4.170 0.001 0.000 0.289 184 I C 0.139 176.246 176.117 -0.016 0.000 1.021 184 I CA -0.359 60.929 61.300 -0.020 0.000 1.224 184 I CB 0.701 38.686 38.000 -0.026 0.000 1.376 184 I HN 0.114 nan 8.210 nan 0.000 0.470 185 E N 6.735 126.923 120.200 -0.019 0.000 2.136 185 E HA 0.340 4.690 4.350 0.001 0.000 0.246 185 E C 0.042 176.634 176.600 -0.014 0.000 1.017 185 E CA -0.189 56.203 56.400 -0.014 0.000 0.883 185 E CB 1.565 31.257 29.700 -0.014 0.000 1.199 185 E HN 0.680 nan 8.360 nan 0.000 0.447 186 A N 1.537 124.351 122.820 -0.010 0.000 2.676 186 A HA 0.372 4.692 4.320 0.001 0.000 0.297 186 A C 1.542 179.126 177.584 0.001 0.000 1.132 186 A CA 0.037 52.068 52.037 -0.009 0.000 0.972 186 A CB 0.284 19.273 19.000 -0.018 0.000 1.197 186 A HN 0.480 nan 8.150 nan 0.000 0.524 187 G N 0.558 109.360 108.800 0.003 0.000 2.422 187 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 187 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 187 G C 0.855 175.760 174.900 0.007 0.000 1.140 187 G CA 0.754 45.859 45.100 0.008 0.000 0.775 187 G HN 0.503 nan 8.290 nan 0.000 0.545 188 N N -0.185 118.517 118.700 0.004 0.000 2.276 188 N HA 0.128 4.868 4.740 0.001 0.000 0.212 188 N C -0.331 175.181 175.510 0.004 0.000 1.127 188 N CA -0.129 52.924 53.050 0.004 0.000 0.834 188 N CB 0.913 39.403 38.487 0.004 0.000 1.014 188 N HN 0.241 nan 8.380 nan 0.000 0.491 189 L N 1.558 122.782 121.223 0.002 0.000 2.287 189 L HA 0.322 4.663 4.340 0.001 0.000 0.280 189 L C -0.280 176.592 176.870 0.002 0.000 1.055 189 L CA -0.554 54.286 54.840 -0.000 0.000 0.863 189 L CB 0.276 42.331 42.059 -0.007 0.000 1.245 189 L HN -0.184 nan 8.230 nan 0.000 0.432 190 R N 4.222 124.724 120.500 0.004 0.000 2.288 190 R HA 0.585 4.925 4.340 0.001 0.000 0.330 190 R C -0.255 176.046 176.300 0.002 0.000 1.069 190 R CA 0.231 56.335 56.100 0.007 0.000 0.941 190 R CB 0.599 30.904 30.300 0.007 0.000 0.998 190 R HN 0.695 nan 8.270 nan 0.000 0.452 191 A N 2.444 125.265 122.820 0.001 0.000 2.374 191 A HA 0.354 4.674 4.320 0.001 0.000 0.317 191 A C 0.100 177.681 177.584 -0.005 0.000 1.094 191 A CA -0.893 51.141 52.037 -0.005 0.000 0.765 191 A CB 1.182 20.173 19.000 -0.014 0.000 1.268 191 A HN 0.641 nan 8.150 nan 0.000 0.438 192 N N 0.476 119.171 118.700 -0.007 0.000 2.173 192 N HA 0.061 4.801 4.740 0.001 0.000 0.184 192 N C 0.517 176.017 175.510 -0.016 0.000 1.025 192 N CA 1.617 54.663 53.050 -0.008 0.000 0.852 192 N CB -0.072 38.411 38.487 -0.006 0.000 0.998 192 N HN 0.811 nan 8.380 nan 0.000 0.427 193 A N 0.736 123.544 122.820 -0.021 0.000 2.343 193 A HA 0.638 4.958 4.320 0.001 0.000 0.316 193 A C -0.719 176.841 177.584 -0.040 0.000 1.104 193 A CA -0.462 51.556 52.037 -0.031 0.000 0.768 193 A CB 1.575 20.560 19.000 -0.025 0.000 1.213 193 A HN -0.090 nan 8.150 nan 0.000 0.456 194 V N 2.205 122.085 119.914 -0.058 0.000 2.604 194 V HA 0.453 4.573 4.120 0.001 0.000 0.305 194 V C -0.473 175.574 176.094 -0.079 0.000 1.043 194 V CA -0.466 61.792 62.300 -0.071 0.000 0.888 194 V CB 1.829 33.608 31.823 -0.074 0.000 0.995 194 V HN 0.980 nan 8.190 nan 0.000 0.429 195 E N 3.024 123.173 120.200 -0.085 0.000 2.186 195 E HA 0.702 5.053 4.350 0.001 0.000 0.255 195 E C -0.580 175.933 176.600 -0.144 0.000 0.881 195 E CA -0.247 56.112 56.400 -0.068 0.000 0.752 195 E CB 1.867 31.567 29.700 -0.001 0.000 1.176 195 E HN 0.839 nan 8.360 nan 0.000 0.421 196 A N 2.410 125.173 122.820 -0.094 0.000 2.331 196 A HA 0.728 5.048 4.320 0.001 0.000 0.320 196 A C -0.563 177.020 177.584 -0.001 0.000 1.138 196 A CA -0.763 51.213 52.037 -0.101 0.000 0.790 196 A CB 1.182 20.142 19.000 -0.068 0.000 1.206 196 A HN 0.498 nan 8.150 nan 0.000 0.470 197 S N 1.103 116.837 115.700 0.058 0.000 2.619 197 S HA 0.674 5.144 4.470 0.001 0.000 0.280 197 S C -0.592 174.063 174.600 0.092 0.000 1.150 197 S CA -0.138 58.137 58.200 0.124 0.000 0.978 197 S CB 1.246 64.581 63.200 0.225 0.000 1.041 197 S HN 1.604 nan 8.310 nan 0.000 0.485 198 S N 2.636 118.369 115.700 0.055 0.000 2.498 198 S HA 0.468 4.939 4.470 0.001 0.000 0.324 198 S C 0.057 174.678 174.600 0.035 0.000 1.071 198 S CA -0.747 57.477 58.200 0.040 0.000 1.113 198 S CB 1.112 64.329 63.200 0.028 0.000 0.976 198 S HN 0.815 nan 8.310 nan 0.000 0.462 199 Q N 2.269 122.089 119.800 0.034 0.000 2.245 199 Q HA 0.276 4.616 4.340 0.001 0.000 0.236 199 Q C 1.087 177.097 176.000 0.017 0.000 0.842 199 Q CA 0.051 55.868 55.803 0.023 0.000 0.945 199 Q CB 0.921 29.671 28.738 0.020 0.000 1.122 199 Q HN 0.843 nan 8.270 nan 0.000 0.506 200 G N 0.243 109.054 108.800 0.018 0.000 2.945 200 G HA2 0.435 4.395 3.960 0.001 0.000 0.156 200 G HA3 0.435 4.395 3.960 0.001 0.000 0.156 200 G C -0.773 174.134 174.900 0.012 0.000 1.375 200 G CA -0.264 44.844 45.100 0.013 0.000 1.039 200 G HN -0.011 nan 8.290 nan 0.000 0.586 201 V N 0.798 120.718 119.914 0.010 0.000 2.334 201 V HA 0.755 4.875 4.120 0.001 0.000 0.281 201 V C 0.575 176.674 176.094 0.008 0.000 1.016 201 V CA 0.568 62.874 62.300 0.009 0.000 0.832 201 V CB 0.101 31.928 31.823 0.007 0.000 0.999 201 V HN 1.526 nan 8.190 nan 0.000 0.439 202 G N 3.991 112.796 108.800 0.009 0.000 2.353 202 G HA2 0.222 4.182 3.960 0.001 0.000 0.308 202 G HA3 0.222 4.182 3.960 0.001 0.000 0.308 202 G C -2.043 172.862 174.900 0.009 0.000 1.418 202 G CA -0.872 44.233 45.100 0.007 0.000 0.966 202 G HN 0.469 nan 8.290 nan 0.000 0.638 203 D N -0.486 119.918 120.400 0.007 0.000 2.272 203 D HA 0.693 5.334 4.640 0.001 0.000 0.247 203 D C 0.047 176.351 176.300 0.007 0.000 0.990 203 D CA -0.153 53.852 54.000 0.009 0.000 0.931 203 D CB 2.021 42.826 40.800 0.007 0.000 1.195 203 D HN 0.431 nan 8.370 nan 0.000 0.477 204 I N 0.844 121.421 120.570 0.012 0.000 2.389 204 I HA 0.196 4.366 4.170 0.001 0.000 0.288 204 I C -0.225 175.903 176.117 0.019 0.000 0.999 204 I CA -0.419 60.886 61.300 0.008 0.000 1.129 204 I CB 1.830 39.831 38.000 0.003 0.000 1.288 204 I HN -0.013 nan 8.210 nan 0.000 0.444 205 T N 5.359 119.920 114.554 0.013 0.000 2.779 205 T HA 0.557 4.908 4.350 0.001 0.000 0.280 205 T C -0.280 174.433 174.700 0.023 0.000 0.987 205 T CA -0.501 61.611 62.100 0.020 0.000 0.966 205 T CB 1.007 69.879 68.868 0.008 0.000 0.933 205 T HN 0.813 nan 8.240 nan 0.000 0.442 206 C N 1.890 121.219 119.300 0.048 0.000 3.335 206 C HA 0.886 5.346 4.460 0.001 0.000 0.356 206 C C -1.234 173.800 174.990 0.073 0.000 1.570 206 C CA -1.042 58.003 59.018 0.044 0.000 1.271 206 C CB 1.483 29.240 27.740 0.028 0.000 1.873 206 C HN 0.693 nan 8.230 nan 0.000 0.439 207 N N 0.405 119.140 118.700 0.058 0.000 2.571 207 N HA 0.598 5.339 4.740 0.001 0.000 0.286 207 N C -1.232 174.308 175.510 0.050 0.000 1.138 207 N CA 0.252 53.341 53.050 0.065 0.000 0.859 207 N CB 1.793 40.301 38.487 0.036 0.000 1.414 207 N HN 1.287 nan 8.380 nan 0.000 0.529 208 A N 2.314 125.178 122.820 0.074 0.000 2.291 208 A HA 0.456 4.777 4.320 0.001 0.000 0.311 208 A C 1.114 178.723 177.584 0.041 0.000 1.224 208 A CA -0.295 51.758 52.037 0.028 0.000 0.821 208 A CB 0.434 19.415 19.000 -0.032 0.000 1.172 208 A HN 0.668 nan 8.150 nan 0.000 0.494 209 T N -0.664 113.903 114.554 0.021 0.000 3.009 209 T HA 0.062 4.412 4.350 0.001 0.000 0.258 209 T C 0.980 175.689 174.700 0.015 0.000 1.063 209 T CA 1.455 63.569 62.100 0.024 0.000 1.139 209 T CB -0.049 68.829 68.868 0.016 0.000 0.890 209 T HN 0.615 nan 8.240 nan 0.000 0.471 210 E N 0.896 121.096 120.200 0.000 0.000 2.306 210 E HA 0.225 4.575 4.350 0.001 0.000 0.201 210 E C 0.448 177.036 176.600 -0.020 0.000 0.874 210 E CA 0.343 56.740 56.400 -0.006 0.000 0.972 210 E CB 0.895 30.590 29.700 -0.007 0.000 0.957 210 E HN 0.576 nan 8.360 nan 0.000 0.492 211 S N 0.099 115.777 115.700 -0.037 0.000 2.556 211 S HA 0.634 5.105 4.470 0.001 0.000 0.271 211 S C -1.045 173.494 174.600 -0.101 0.000 1.135 211 S CA -0.915 57.249 58.200 -0.061 0.000 0.858 211 S CB 2.078 65.250 63.200 -0.046 0.000 1.114 211 S HN 0.166 nan 8.310 nan 0.000 0.468 212 I N 1.559 122.037 120.570 -0.152 0.000 2.571 212 I HA 0.461 4.631 4.170 0.001 0.000 0.289 212 I C -1.948 174.063 176.117 -0.176 0.000 1.115 212 I CA -0.289 60.882 61.300 -0.214 0.000 1.045 212 I CB 1.750 39.493 38.000 -0.428 0.000 1.238 212 I HN 0.823 nan 8.210 nan 0.000 0.424 213 D N 7.366 127.693 120.400 -0.122 0.000 2.414 213 D HA 0.627 5.268 4.640 0.001 0.000 0.232 213 D C -1.060 175.195 176.300 -0.074 0.000 1.070 213 D CA -0.044 53.908 54.000 -0.079 0.000 0.839 213 D CB 1.856 42.633 40.800 -0.038 0.000 1.079 213 D HN 0.604 nan 8.370 nan 0.000 0.521 214 A N 2.431 125.207 122.820 -0.074 0.000 2.356 214 A HA 0.787 5.107 4.320 0.001 0.000 0.310 214 A C -1.022 176.557 177.584 -0.008 0.000 1.075 214 A CA -0.647 51.363 52.037 -0.045 0.000 0.746 214 A CB 1.639 20.602 19.000 -0.062 0.000 1.221 214 A HN 0.521 nan 8.150 nan 0.000 0.443 215 A N 2.145 124.974 122.820 0.014 0.000 2.357 215 A HA 0.617 4.937 4.320 0.001 0.000 0.295 215 A C -0.920 176.681 177.584 0.028 0.000 1.121 215 A CA -0.373 51.677 52.037 0.022 0.000 0.742 215 A CB 1.050 20.066 19.000 0.026 0.000 1.181 215 A HN 1.061 nan 8.150 nan 0.000 0.454 216 V N 4.427 124.356 119.914 0.025 0.000 2.385 216 V HA 0.360 4.480 4.120 0.001 0.000 0.269 216 V C 0.589 176.696 176.094 0.020 0.000 1.043 216 V CA -0.136 62.179 62.300 0.025 0.000 0.906 216 V CB 0.867 32.706 31.823 0.026 0.000 0.995 216 V HN 0.918 nan 8.190 nan 0.000 0.467 217 R N 3.322 123.834 120.500 0.021 0.000 2.541 217 R HA 0.326 4.667 4.340 0.001 0.000 0.332 217 R C 0.566 176.874 176.300 0.014 0.000 0.951 217 R CA 0.435 56.545 56.100 0.016 0.000 1.136 217 R CB 1.521 31.830 30.300 0.015 0.000 1.449 217 R HN 0.750 nan 8.270 nan 0.000 0.531 218 G N -0.036 108.773 108.800 0.015 0.000 3.264 218 G HA2 0.381 4.342 3.960 0.001 0.000 0.168 218 G HA3 0.381 4.342 3.960 0.001 0.000 0.168 218 G C -1.053 173.854 174.900 0.012 0.000 1.145 218 G CA -0.153 44.955 45.100 0.013 0.000 0.855 218 G HN -0.090 nan 8.290 nan 0.000 0.629 219 V N 1.229 121.149 119.914 0.011 0.000 2.293 219 V HA 0.742 4.863 4.120 0.001 0.000 0.275 219 V C 0.593 176.694 176.094 0.011 0.000 1.021 219 V CA 0.534 62.840 62.300 0.010 0.000 0.815 219 V CB -0.119 31.709 31.823 0.008 0.000 1.025 219 V HN 1.562 nan 8.190 nan 0.000 0.448 220 G N 3.473 112.280 108.800 0.012 0.000 2.353 220 G HA2 0.347 4.307 3.960 0.001 0.000 0.308 220 G HA3 0.347 4.307 3.960 0.001 0.000 0.308 220 G C -1.033 173.876 174.900 0.016 0.000 1.418 220 G CA -0.561 44.546 45.100 0.012 0.000 0.966 220 G HN 0.553 nan 8.290 nan 0.000 0.638 221 S N -1.032 114.678 115.700 0.017 0.000 2.607 221 S HA 0.803 5.273 4.470 0.001 0.000 0.303 221 S C -0.266 174.352 174.600 0.031 0.000 1.086 221 S CA -0.621 57.593 58.200 0.023 0.000 0.995 221 S CB 1.592 64.802 63.200 0.018 0.000 1.084 221 S HN 0.627 nan 8.310 nan 0.000 0.507 222 I N 1.953 122.551 120.570 0.048 0.000 2.362 222 I HA 0.389 4.559 4.170 0.001 0.000 0.289 222 I C -0.454 175.725 176.117 0.102 0.000 0.994 222 I CA -0.413 60.929 61.300 0.070 0.000 1.158 222 I CB 1.357 39.402 38.000 0.075 0.000 1.315 222 I HN 0.309 nan 8.210 nan 0.000 0.451 223 K N 6.680 127.129 120.400 0.082 0.000 2.274 223 K HA 0.505 4.825 4.320 0.001 0.000 0.262 223 K C -1.424 175.236 176.600 0.100 0.000 0.961 223 K CA -0.690 55.622 56.287 0.043 0.000 0.833 223 K CB 1.796 34.290 32.500 -0.009 0.000 1.102 223 K HN 0.472 nan 8.250 nan 0.000 0.436 224 Y N -0.092 120.202 120.300 -0.010 0.000 2.425 224 Y HA 0.511 5.062 4.550 0.001 0.000 0.344 224 Y C -0.558 175.336 175.900 -0.009 0.000 0.969 224 Y CA -1.311 56.782 58.100 -0.011 0.000 1.052 224 Y CB 1.060 39.513 38.460 -0.012 0.000 1.215 224 Y HN 0.218 nan 8.280 nan 0.000 0.451 225 K N 2.401 122.841 120.400 0.068 0.000 2.090 225 K HA 0.695 5.016 4.320 0.001 0.000 0.250 225 K C 0.091 176.759 176.600 0.113 0.000 1.004 225 K CA -0.069 56.230 56.287 0.020 0.000 0.919 225 K CB 0.980 33.490 32.500 0.018 0.000 1.045 225 K HN 1.196 nan 8.250 nan 0.000 0.471 226 G N -0.126 108.714 108.800 0.067 0.000 2.592 226 G HA2 -0.169 3.792 3.960 0.001 0.000 0.684 226 G HA3 -0.169 3.792 3.960 0.001 0.000 0.684 226 G C -0.841 174.123 174.900 0.107 0.000 1.291 226 G CA -0.872 44.280 45.100 0.088 0.000 0.891 226 G HN 0.387 nan 8.290 nan 0.000 0.544 227 S N 2.502 118.254 115.700 0.087 0.000 2.062 227 S HA 0.492 4.962 4.470 0.001 0.000 0.163 227 S C -2.056 172.588 174.600 0.073 0.000 1.612 227 S CA -0.459 57.791 58.200 0.083 0.000 1.251 227 S CB 1.303 64.531 63.200 0.047 0.000 1.174 227 S HN 0.763 nan 8.310 nan 0.000 0.428 228 P HA 0.134 nan 4.420 nan 0.000 0.268 228 P C 0.630 177.943 177.300 0.021 0.000 1.205 228 P CA -0.001 63.117 63.100 0.031 0.000 0.771 228 P CB 0.784 32.474 31.700 -0.017 0.000 0.858 229 T N 1.811 116.369 114.554 0.008 0.000 2.746 229 T HA 0.013 4.363 4.350 0.001 0.000 0.267 229 T C 1.091 175.789 174.700 -0.003 0.000 1.039 229 T CA 1.081 63.184 62.100 0.005 0.000 1.142 229 T CB -0.113 68.755 68.868 0.001 0.000 0.866 229 T HN 0.351 nan 8.240 nan 0.000 0.444 230 I N 2.398 122.958 120.570 -0.017 0.000 2.433 230 I HA 0.433 4.603 4.170 0.001 0.000 0.292 230 I C -0.384 175.702 176.117 -0.052 0.000 1.001 230 I CA -0.910 60.374 61.300 -0.027 0.000 1.119 230 I CB 1.706 39.691 38.000 -0.025 0.000 1.289 230 I HN 0.252 nan 8.210 nan 0.000 0.438 231 K N 2.741 123.109 120.400 -0.052 0.000 2.464 231 K HA 0.659 4.980 4.320 0.001 0.000 0.253 231 K C -1.147 175.415 176.600 -0.062 0.000 0.933 231 K CA -0.694 55.539 56.287 -0.090 0.000 0.801 231 K CB 2.517 34.947 32.500 -0.117 0.000 1.271 231 K HN 0.365 nan 8.250 nan 0.000 0.430 232 S N 3.868 119.524 115.700 -0.074 0.000 2.733 232 S HA 0.476 4.947 4.470 0.001 0.000 0.307 232 S C -1.034 173.537 174.600 -0.047 0.000 1.127 232 S CA -0.786 57.387 58.200 -0.045 0.000 1.097 232 S CB 0.134 63.313 63.200 -0.035 0.000 1.003 232 S HN 0.573 nan 8.310 nan 0.000 0.477 233 L N 3.274 124.482 121.223 -0.026 0.000 2.346 233 L HA 0.725 5.066 4.340 0.001 0.000 0.276 233 L C -0.097 176.774 176.870 0.002 0.000 1.006 233 L CA -0.724 54.109 54.840 -0.011 0.000 0.817 233 L CB 2.099 44.164 42.059 0.010 0.000 1.272 233 L HN 0.550 nan 8.230 nan 0.000 0.421 234 S N 2.225 117.929 115.700 0.007 0.000 2.672 234 S HA 0.462 4.932 4.470 0.001 0.000 0.291 234 S C -0.970 173.639 174.600 0.015 0.000 1.145 234 S CA -0.741 57.465 58.200 0.010 0.000 1.013 234 S CB 0.959 64.163 63.200 0.007 0.000 1.017 234 S HN 0.577 nan 8.310 nan 0.000 0.487 235 K N 3.911 124.321 120.400 0.016 0.000 2.404 235 K HA 0.372 4.692 4.320 0.001 0.000 0.257 235 K C -0.404 176.204 176.600 0.013 0.000 1.026 235 K CA -0.368 55.929 56.287 0.018 0.000 0.951 235 K CB 1.153 33.665 32.500 0.020 0.000 1.203 235 K HN 0.467 nan 8.250 nan 0.000 0.446 236 K N 1.496 121.904 120.400 0.013 0.000 2.972 236 K HA 0.209 4.530 4.320 0.001 0.000 0.209 236 K C -0.125 176.481 176.600 0.010 0.000 1.128 236 K CA -0.465 55.828 56.287 0.010 0.000 1.024 236 K CB 1.524 34.028 32.500 0.008 0.000 0.754 236 K HN 0.735 nan 8.250 nan 0.000 0.454 237 G N -0.393 108.414 108.800 0.011 0.000 2.896 237 G HA2 0.360 4.320 3.960 0.001 0.000 0.247 237 G HA3 0.360 4.320 3.960 0.001 0.000 0.247 237 G C -1.381 173.525 174.900 0.010 0.000 1.187 237 G CA -0.360 44.747 45.100 0.010 0.000 0.837 237 G HN -0.063 nan 8.290 nan 0.000 0.559 238 V N 1.361 121.281 119.914 0.010 0.000 2.284 238 V HA 0.765 4.885 4.120 0.001 0.000 0.274 238 V C 0.641 176.741 176.094 0.011 0.000 1.023 238 V CA 0.563 62.869 62.300 0.009 0.000 0.808 238 V CB -0.127 31.700 31.823 0.008 0.000 1.035 238 V HN 1.747 nan 8.190 nan 0.000 0.445 239 G N 2.662 111.469 108.800 0.012 0.000 2.359 239 G HA2 0.414 4.375 3.960 0.001 0.000 0.293 239 G HA3 0.414 4.375 3.960 0.001 0.000 0.293 239 G C -0.948 173.962 174.900 0.017 0.000 1.300 239 G CA 0.125 45.233 45.100 0.014 0.000 0.888 239 G HN 0.628 nan 8.290 nan 0.000 0.541 240 T N -1.247 113.319 114.554 0.020 0.000 2.831 240 T HA 0.755 5.105 4.350 0.001 0.000 0.287 240 T C -1.066 173.658 174.700 0.041 0.000 1.070 240 T CA -0.595 61.521 62.100 0.026 0.000 1.010 240 T CB 1.327 70.207 68.868 0.019 0.000 1.264 240 T HN 0.689 nan 8.240 nan 0.000 0.532 241 I N 2.366 122.970 120.570 0.057 0.000 2.389 241 I HA 0.530 4.700 4.170 0.001 0.000 0.288 241 I C -0.290 175.884 176.117 0.096 0.000 0.999 241 I CA -0.679 60.684 61.300 0.105 0.000 1.129 241 I CB 1.708 39.784 38.000 0.127 0.000 1.288 241 I HN 0.348 nan 8.210 nan 0.000 0.444 242 K N 5.659 126.091 120.400 0.053 0.000 2.468 242 K HA 0.339 4.659 4.320 0.001 0.000 0.252 242 K C -1.108 175.266 176.600 -0.375 0.000 0.932 242 K CA -0.703 55.535 56.287 -0.081 0.000 0.794 242 K CB 2.160 34.619 32.500 -0.068 0.000 1.241 242 K HN 0.650 nan 8.250 nan 0.000 0.428 243 N N 4.802 123.176 118.700 -0.545 0.000 2.422 243 N HA 0.248 4.988 4.740 0.001 0.000 0.264 243 N C -0.305 174.951 175.510 -0.423 0.000 1.063 243 N CA -0.390 52.114 53.050 -0.909 0.000 0.959 243 N CB 0.519 38.617 38.487 -0.648 0.000 1.087 243 N HN 0.462 nan 8.380 nan 0.000 0.483 244 I N 0.000 120.357 120.570 -0.354 0.000 2.984 244 I HA 0.000 4.170 4.170 0.001 0.000 0.288 244 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 244 I CB 0.000 37.924 38.000 -0.126 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494