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 1kd1_1_K DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.039 0.000 1.274 4 A CA 0.000 52.042 52.037 0.008 0.000 0.836 4 A CB 0.000 19.000 19.000 0.001 0.000 0.831 5 E N -0.134 120.060 120.200 -0.010 0.000 7.289 5 E HA -0.206 4.144 4.350 -0.000 0.000 0.402 5 E C -1.304 175.431 176.600 0.224 0.000 0.630 5 E CA 1.260 57.684 56.400 0.040 0.000 0.967 5 E CB -0.351 29.365 29.700 0.028 0.000 0.933 5 E HN 1.290 nan 8.360 nan 0.000 0.285 6 F N 3.911 123.890 119.950 0.049 0.000 3.034 6 F HA 0.168 4.695 4.527 -0.000 0.000 0.371 6 F C -0.469 175.424 175.800 0.155 0.000 1.233 6 F CA -1.087 56.992 58.000 0.132 0.000 1.134 6 F CB 0.901 40.051 39.000 0.249 0.000 1.495 6 F HN 0.196 nan 8.300 nan 0.000 0.563 7 D N 4.865 125.177 120.400 -0.147 0.000 2.551 7 D HA 0.094 4.734 4.640 -0.000 0.000 0.248 7 D C 0.298 176.431 176.300 -0.279 0.000 1.238 7 D CA 0.441 54.351 54.000 -0.151 0.000 1.236 7 D CB 0.385 41.103 40.800 -0.136 0.000 1.133 7 D HN 0.499 nan 8.370 nan 0.000 0.504 8 A N 2.254 124.976 122.820 -0.163 0.000 2.354 8 A HA 0.073 4.393 4.320 -0.000 0.000 0.281 8 A C 1.203 178.709 177.584 -0.130 0.000 1.174 8 A CA -0.526 51.407 52.037 -0.173 0.000 0.828 8 A CB 0.579 19.537 19.000 -0.071 0.000 1.099 8 A HN 0.280 nan 8.150 nan 0.000 0.516 9 D N 1.127 121.453 120.400 -0.123 0.000 2.219 9 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 9 D C 0.140 176.394 176.300 -0.077 0.000 0.970 9 D CA 1.459 55.407 54.000 -0.087 0.000 0.851 9 D CB 0.181 40.937 40.800 -0.073 0.000 0.943 9 D HN 0.285 nan 8.370 nan 0.000 0.488 10 V N 1.176 121.040 119.914 -0.082 0.000 2.808 10 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 10 V C -0.408 175.619 176.094 -0.113 0.000 1.099 10 V CA -0.731 61.521 62.300 -0.080 0.000 0.920 10 V CB 2.937 34.730 31.823 -0.050 0.000 1.014 10 V HN -0.122 nan 8.190 nan 0.000 0.425 11 I N 4.009 124.492 120.570 -0.146 0.000 2.411 11 I HA 0.442 4.612 4.170 -0.000 0.000 0.284 11 I C -0.687 175.355 176.117 -0.126 0.000 1.012 11 I CA -0.740 60.436 61.300 -0.206 0.000 1.119 11 I CB 1.905 39.695 38.000 -0.350 0.000 1.261 11 I HN 0.278 nan 8.210 nan 0.000 0.448 12 V N 5.124 124.982 119.914 -0.094 0.000 2.407 12 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 12 V C 0.093 176.154 176.094 -0.055 0.000 1.037 12 V CA -0.502 61.761 62.300 -0.061 0.000 0.900 12 V CB 1.701 33.497 31.823 -0.046 0.000 0.983 12 V HN 0.643 nan 8.190 nan 0.000 0.459 13 D N 4.079 124.461 120.400 -0.031 0.000 2.313 13 D HA 0.361 5.001 4.640 -0.000 0.000 0.239 13 D C 0.610 176.918 176.300 0.013 0.000 1.142 13 D CA -0.191 53.802 54.000 -0.013 0.000 0.847 13 D CB 2.143 42.938 40.800 -0.008 0.000 1.082 13 D HN 0.598 nan 8.370 nan 0.000 0.480 14 A N 4.776 127.615 122.820 0.030 0.000 2.251 14 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 14 A C 1.309 178.939 177.584 0.078 0.000 1.187 14 A CA -0.181 51.917 52.037 0.103 0.000 0.823 14 A CB -0.095 19.039 19.000 0.223 0.000 0.846 14 A HN 0.619 nan 8.150 nan 0.000 0.486 15 R N 0.950 121.474 120.500 0.041 0.000 2.486 15 R HA 0.029 4.369 4.340 -0.000 0.000 0.303 15 R C -0.808 175.494 176.300 0.003 0.000 0.958 15 R CA 0.720 56.835 56.100 0.025 0.000 1.077 15 R CB -0.296 30.017 30.300 0.022 0.000 0.921 15 R HN 0.319 nan 8.270 nan 0.000 0.406 16 D N 1.677 122.066 120.400 -0.018 0.000 2.837 16 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 16 D C -1.041 175.209 176.300 -0.084 0.000 1.152 16 D CA 1.119 55.072 54.000 -0.078 0.000 0.736 16 D CB -1.269 39.486 40.800 -0.076 0.000 1.084 16 D HN 0.454 nan 8.370 nan 0.000 0.429 17 C N -0.294 118.981 119.300 -0.042 0.000 2.562 17 C HA 0.654 5.114 4.460 -0.000 0.000 0.332 17 C C 0.949 175.913 174.990 -0.044 0.000 1.201 17 C CA -1.087 57.914 59.018 -0.028 0.000 1.803 17 C CB 1.289 29.046 27.740 0.028 0.000 2.328 17 C HN 0.224 nan 8.230 nan 0.000 0.500 18 I N 2.716 123.258 120.570 -0.046 0.000 2.347 18 I HA 0.029 4.199 4.170 -0.000 0.000 0.294 18 I C 1.558 177.633 176.117 -0.070 0.000 1.090 18 I CA 0.167 61.430 61.300 -0.062 0.000 1.314 18 I CB 0.542 38.513 38.000 -0.049 0.000 1.423 18 I HN 0.817 nan 8.210 nan 0.000 0.503 19 M N 5.224 124.724 119.600 -0.167 0.000 2.151 19 M HA -0.245 4.235 4.480 -0.000 0.000 0.256 19 M C 2.090 178.239 176.300 -0.252 0.000 1.072 19 M CA 2.771 57.828 55.300 -0.406 0.000 1.090 19 M CB -0.412 31.824 32.600 -0.607 0.000 1.294 19 M HN 0.799 nan 8.290 nan 0.000 0.415 20 G N -0.042 108.669 108.800 -0.148 0.000 2.514 20 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 20 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 20 G C 1.459 176.355 174.900 -0.007 0.000 1.198 20 G CA 1.303 46.367 45.100 -0.059 0.000 0.780 20 G HN 0.537 nan 8.290 nan 0.000 0.565 21 R N -0.363 120.135 120.500 -0.004 0.000 2.105 21 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 21 R C 2.701 179.034 176.300 0.054 0.000 1.135 21 R CA 1.252 57.365 56.100 0.021 0.000 0.967 21 R CB -0.482 29.824 30.300 0.010 0.000 0.861 21 R HN 0.344 nan 8.270 nan 0.000 0.442 22 V N 0.757 120.722 119.914 0.085 0.000 2.270 22 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 22 V C 2.454 178.667 176.094 0.199 0.000 1.043 22 V CA 1.893 64.290 62.300 0.162 0.000 1.014 22 V CB -0.833 31.168 31.823 0.296 0.000 0.645 22 V HN 0.406 nan 8.190 nan 0.000 0.447 23 A N -0.262 122.705 122.820 0.245 0.000 1.892 23 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 23 A C 2.577 180.249 177.584 0.147 0.000 1.188 23 A CA 2.586 54.777 52.037 0.256 0.000 0.631 23 A CB -1.055 18.059 19.000 0.191 0.000 0.822 23 A HN 0.493 nan 8.150 nan 0.000 0.447 24 S N -1.092 114.667 115.700 0.098 0.000 2.374 24 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 24 S C 2.172 176.814 174.600 0.069 0.000 1.037 24 S CA 1.966 60.209 58.200 0.072 0.000 1.024 24 S CB -0.342 62.887 63.200 0.049 0.000 0.861 24 S HN 0.687 nan 8.310 nan 0.000 0.456 25 Q N -0.357 119.485 119.800 0.070 0.000 2.187 25 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 25 Q C 2.192 178.229 176.000 0.061 0.000 0.957 25 Q CA 1.302 57.139 55.803 0.056 0.000 0.857 25 Q CB 0.001 28.768 28.738 0.048 0.000 0.929 25 Q HN 0.482 nan 8.270 nan 0.000 0.453 26 V N 0.619 120.581 119.914 0.080 0.000 2.515 26 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 26 V C 2.143 178.285 176.094 0.079 0.000 1.058 26 V CA 1.605 63.948 62.300 0.071 0.000 1.064 26 V CB -0.877 30.992 31.823 0.077 0.000 0.675 26 V HN 0.355 nan 8.190 nan 0.000 0.461 27 A N 0.528 123.405 122.820 0.096 0.000 1.845 27 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 27 A C 2.216 179.845 177.584 0.074 0.000 1.195 27 A CA 2.013 54.109 52.037 0.100 0.000 0.616 27 A CB -0.638 18.422 19.000 0.099 0.000 0.832 27 A HN 0.544 nan 8.150 nan 0.000 0.443 28 E N 0.061 120.297 120.200 0.060 0.000 2.065 28 E HA -0.289 4.061 4.350 -0.000 0.000 0.201 28 E C 2.136 178.760 176.600 0.039 0.000 1.016 28 E CA 2.362 58.789 56.400 0.045 0.000 0.818 28 E CB -0.363 29.359 29.700 0.037 0.000 0.749 28 E HN 0.729 nan 8.360 nan 0.000 0.453 29 Q N -0.619 119.203 119.800 0.037 0.000 2.046 29 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 29 Q C 2.295 178.313 176.000 0.030 0.000 0.975 29 Q CA 1.346 57.165 55.803 0.027 0.000 0.836 29 Q CB -0.259 28.491 28.738 0.020 0.000 0.896 29 Q HN 0.441 nan 8.270 nan 0.000 0.428 30 A N 0.772 123.619 122.820 0.044 0.000 2.019 30 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 30 A C 1.939 179.554 177.584 0.051 0.000 1.164 30 A CA 1.015 53.082 52.037 0.050 0.000 0.644 30 A CB -0.482 18.563 19.000 0.075 0.000 0.805 30 A HN 0.292 nan 8.150 nan 0.000 0.449 31 L N -0.817 120.438 121.223 0.053 0.000 2.492 31 L HA -0.018 4.322 4.340 -0.000 0.000 0.223 31 L C 0.907 177.796 176.870 0.032 0.000 1.132 31 L CA 0.496 55.365 54.840 0.047 0.000 0.850 31 L CB -0.094 41.994 42.059 0.049 0.000 0.966 31 L HN 0.252 nan 8.230 nan 0.000 0.454 32 D N -0.012 120.404 120.400 0.026 0.000 2.328 32 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 32 D C 1.482 177.788 176.300 0.010 0.000 1.072 32 D CA 0.837 54.847 54.000 0.016 0.000 0.850 32 D CB 0.804 41.612 40.800 0.013 0.000 0.922 32 D HN 0.333 nan 8.370 nan 0.000 0.516 33 G N 1.102 109.910 108.800 0.013 0.000 2.157 33 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.239 33 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.239 33 G C 0.184 175.079 174.900 -0.008 0.000 0.982 33 G CA -0.310 44.793 45.100 0.004 0.000 0.650 33 G HN 0.189 nan 8.290 nan 0.000 0.527 34 E N 1.019 121.216 120.200 -0.006 0.000 2.331 34 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 34 E C 0.040 176.624 176.600 -0.026 0.000 1.036 34 E CA 0.094 56.482 56.400 -0.020 0.000 0.864 34 E CB 0.974 30.666 29.700 -0.013 0.000 1.035 34 E HN 0.156 nan 8.360 nan 0.000 0.408 35 T N 2.419 116.933 114.554 -0.066 0.000 2.728 35 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 35 T C 0.080 174.751 174.700 -0.048 0.000 0.940 35 T CA -0.466 61.572 62.100 -0.104 0.000 1.013 35 T CB 0.491 69.194 68.868 -0.276 0.000 0.912 35 T HN 0.087 nan 8.240 nan 0.000 0.484 36 V N 2.232 122.179 119.914 0.056 0.000 2.667 36 V HA 0.888 5.008 4.120 -0.000 0.000 0.308 36 V C -0.019 176.199 176.094 0.206 0.000 1.048 36 V CA -1.123 61.223 62.300 0.076 0.000 0.928 36 V CB 1.775 33.618 31.823 0.033 0.000 1.004 36 V HN 0.988 nan 8.190 nan 0.000 0.444 37 A N 3.139 126.036 122.820 0.129 0.000 2.353 37 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 37 A C -1.040 176.559 177.584 0.024 0.000 1.089 37 A CA -0.492 51.659 52.037 0.190 0.000 0.736 37 A CB 1.587 20.765 19.000 0.297 0.000 1.195 37 A HN 0.650 nan 8.150 nan 0.000 0.447 38 V N 3.374 123.258 119.914 -0.050 0.000 2.370 38 V HA 0.395 4.515 4.120 -0.000 0.000 0.279 38 V C 0.048 176.100 176.094 -0.070 0.000 1.029 38 V CA -0.425 61.763 62.300 -0.186 0.000 0.870 38 V CB 1.208 32.706 31.823 -0.542 0.000 0.984 38 V HN 0.650 nan 8.190 nan 0.000 0.451 39 V N 5.111 125.004 119.914 -0.035 0.000 2.612 39 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 39 V C 0.462 176.557 176.094 0.003 0.000 1.046 39 V CA -0.720 61.598 62.300 0.031 0.000 0.946 39 V CB 1.654 33.492 31.823 0.026 0.000 1.003 39 V HN 1.044 nan 8.190 nan 0.000 0.459 40 N N 2.235 120.948 118.700 0.022 0.000 2.756 40 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 40 N C 1.054 176.560 175.510 -0.008 0.000 1.062 40 N CA 0.869 53.923 53.050 0.007 0.000 0.696 40 N CB -0.937 37.563 38.487 0.021 0.000 0.946 40 N HN 0.923 nan 8.380 nan 0.000 0.548 41 A N 0.804 123.602 122.820 -0.035 0.000 1.972 41 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 41 A C 2.055 179.610 177.584 -0.049 0.000 1.169 41 A CA 1.759 53.806 52.037 0.017 0.000 0.635 41 A CB -0.155 18.829 19.000 -0.027 0.000 0.810 41 A HN 0.589 nan 8.150 nan 0.000 0.446 42 E N 0.486 120.553 120.200 -0.222 0.000 2.265 42 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 42 E C 1.435 177.955 176.600 -0.133 0.000 0.996 42 E CA 1.089 57.260 56.400 -0.382 0.000 0.832 42 E CB -0.364 28.841 29.700 -0.824 0.000 0.756 42 E HN 0.665 nan 8.360 nan 0.000 0.491 43 R N 0.612 121.087 120.500 -0.042 0.000 2.359 43 R HA 0.340 4.680 4.340 -0.000 0.000 0.231 43 R C 0.673 176.992 176.300 0.032 0.000 0.913 43 R CA 0.249 56.360 56.100 0.020 0.000 1.075 43 R CB 0.578 30.899 30.300 0.036 0.000 1.087 43 R HN 0.121 nan 8.270 nan 0.000 0.515 44 A N 0.868 123.715 122.820 0.045 0.000 2.327 44 A HA 0.405 4.725 4.320 -0.000 0.000 0.255 44 A C -0.156 177.424 177.584 -0.006 0.000 1.099 44 A CA -0.192 51.877 52.037 0.053 0.000 0.801 44 A CB 0.926 20.011 19.000 0.141 0.000 1.062 44 A HN 0.064 nan 8.150 nan 0.000 0.496 45 V N 0.638 120.526 119.914 -0.044 0.000 3.114 45 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 45 V C -1.193 174.866 176.094 -0.058 0.000 1.168 45 V CA -0.531 61.748 62.300 -0.035 0.000 1.015 45 V CB 1.984 33.755 31.823 -0.086 0.000 1.050 45 V HN 1.164 nan 8.190 nan 0.000 0.433 46 I N 2.706 123.273 120.570 -0.004 0.000 2.534 46 I HA 0.637 4.807 4.170 -0.000 0.000 0.288 46 I C -0.169 175.991 176.117 0.072 0.000 1.077 46 I CA -0.077 61.220 61.300 -0.005 0.000 1.051 46 I CB 2.291 40.271 38.000 -0.033 0.000 1.234 46 I HN 0.661 nan 8.210 nan 0.000 0.425 47 T N 4.860 119.453 114.554 0.065 0.000 2.860 47 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 47 T C 0.355 175.106 174.700 0.086 0.000 1.045 47 T CA 0.481 62.649 62.100 0.114 0.000 1.071 47 T CB 1.164 70.076 68.868 0.072 0.000 0.985 47 T HN 1.265 nan 8.240 nan 0.000 0.537 48 G N 0.528 109.381 108.800 0.089 0.000 2.347 48 G HA2 0.109 4.069 3.960 -0.000 0.000 0.341 48 G HA3 0.109 4.069 3.960 -0.000 0.000 0.341 48 G C -1.170 173.749 174.900 0.033 0.000 1.287 48 G CA -1.120 44.012 45.100 0.053 0.000 0.984 48 G HN 0.758 nan 8.290 nan 0.000 0.526 49 R N 0.596 121.107 120.500 0.018 0.000 2.220 49 R HA 0.344 4.684 4.340 -0.000 0.000 0.340 49 R C 1.420 177.718 176.300 -0.003 0.000 1.076 49 R CA 0.381 56.481 56.100 0.000 0.000 0.920 49 R CB 0.487 30.788 30.300 0.002 0.000 1.062 49 R HN 0.785 nan 8.270 nan 0.000 0.469 50 E N 2.926 123.113 120.200 -0.021 0.000 2.169 50 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 50 E C 0.507 177.100 176.600 -0.011 0.000 1.016 50 E CA 2.110 58.495 56.400 -0.025 0.000 0.817 50 E CB 0.305 29.977 29.700 -0.047 0.000 0.736 50 E HN 0.680 nan 8.360 nan 0.000 0.462 51 E N 0.146 120.340 120.200 -0.010 0.000 2.058 51 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 51 E C 2.030 178.635 176.600 0.009 0.000 0.997 51 E CA 1.927 58.325 56.400 -0.003 0.000 0.801 51 E CB -0.267 29.430 29.700 -0.006 0.000 0.746 51 E HN 0.531 nan 8.360 nan 0.000 0.450 52 Q N 0.460 120.267 119.800 0.012 0.000 2.083 52 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 52 Q C 2.055 178.083 176.000 0.047 0.000 0.969 52 Q CA 1.327 57.142 55.803 0.021 0.000 0.838 52 Q CB -0.571 28.177 28.738 0.016 0.000 0.900 52 Q HN 0.295 nan 8.270 nan 0.000 0.436 53 I N 0.565 121.167 120.570 0.053 0.000 2.118 53 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 53 I C 2.190 178.393 176.117 0.143 0.000 1.070 53 I CA 1.334 62.693 61.300 0.099 0.000 1.327 53 I CB -0.415 37.606 38.000 0.036 0.000 1.034 53 I HN 0.149 nan 8.210 nan 0.000 0.405 54 V N 0.648 120.599 119.914 0.062 0.000 2.407 54 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 54 V C 2.377 178.527 176.094 0.094 0.000 1.055 54 V CA 1.860 64.200 62.300 0.067 0.000 1.049 54 V CB -0.664 31.172 31.823 0.022 0.000 0.662 54 V HN 0.441 nan 8.190 nan 0.000 0.455 55 E N -0.012 120.222 120.200 0.057 0.000 2.058 55 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 55 E C 2.262 178.873 176.600 0.018 0.000 0.997 55 E CA 1.675 58.091 56.400 0.027 0.000 0.801 55 E CB -0.196 29.509 29.700 0.007 0.000 0.746 55 E HN 0.547 nan 8.360 nan 0.000 0.450 56 K N 0.304 120.727 120.400 0.039 0.000 2.001 56 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 56 K C 2.056 178.579 176.600 -0.128 0.000 1.050 56 K CA 1.741 57.999 56.287 -0.048 0.000 0.934 56 K CB -0.235 32.248 32.500 -0.028 0.000 0.718 56 K HN 0.087 nan 8.250 nan 0.000 0.443 57 Y N 1.185 121.419 120.300 -0.109 0.000 2.274 57 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 57 Y C 2.112 177.934 175.900 -0.129 0.000 1.145 57 Y CA 1.323 59.340 58.100 -0.139 0.000 1.203 57 Y CB -0.103 38.350 38.460 -0.012 0.000 0.984 57 Y HN 0.272 nan 8.280 nan 0.000 0.533 58 E N -0.265 119.976 120.200 0.069 0.000 2.152 58 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 58 E C 2.021 178.588 176.600 -0.054 0.000 0.983 58 E CA 0.832 57.245 56.400 0.021 0.000 0.818 58 E CB 0.001 29.716 29.700 0.025 0.000 0.758 58 E HN 0.142 nan 8.360 nan 0.000 0.467 59 K N 1.615 121.952 120.400 -0.104 0.000 2.002 59 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 59 K C 1.884 178.346 176.600 -0.229 0.000 1.048 59 K CA 1.373 57.570 56.287 -0.150 0.000 0.930 59 K CB -0.126 32.276 32.500 -0.163 0.000 0.714 59 K HN -0.055 nan 8.250 nan 0.000 0.438 60 R N -0.252 120.037 120.500 -0.352 0.000 2.119 60 R HA -0.137 4.203 4.340 -0.000 0.000 0.246 60 R C 2.214 178.342 176.300 -0.287 0.000 1.146 60 R CA 1.643 57.433 56.100 -0.517 0.000 0.962 60 R CB -0.647 29.047 30.300 -1.010 0.000 0.863 60 R HN 0.055 nan 8.270 nan 0.000 0.442 61 V N 1.494 121.322 119.914 -0.143 0.000 2.307 61 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 61 V C 1.580 177.674 176.094 0.001 0.000 1.045 61 V CA 1.921 64.231 62.300 0.018 0.000 1.024 61 V CB -0.379 31.483 31.823 0.065 0.000 0.651 61 V HN 0.304 nan 8.190 nan 0.000 0.449 62 D N -0.153 120.220 120.400 -0.044 0.000 2.264 62 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 62 D C 0.951 177.214 176.300 -0.061 0.000 0.966 62 D CA 0.546 54.523 54.000 -0.038 0.000 0.864 62 D CB -0.043 40.730 40.800 -0.044 0.000 0.933 62 D HN 0.355 nan 8.370 nan 0.000 0.499 63 I N 0.692 121.179 120.570 -0.139 0.000 2.752 63 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 63 I C 1.235 177.310 176.117 -0.070 0.000 1.188 63 I CA 0.541 61.724 61.300 -0.196 0.000 1.427 63 I CB 0.781 38.493 38.000 -0.480 0.000 1.365 63 I HN 0.020 nan 8.210 nan 0.000 0.585 64 G N 4.164 112.953 108.800 -0.018 0.000 2.341 64 G HA2 0.342 4.302 3.960 -0.000 0.000 0.293 64 G HA3 0.342 4.302 3.960 -0.000 0.000 0.293 64 G C -1.807 173.131 174.900 0.064 0.000 1.298 64 G CA -0.474 44.679 45.100 0.089 0.000 0.868 64 G HN 0.863 nan 8.290 nan 0.000 0.540 65 N N -2.255 116.495 118.700 0.083 0.000 3.428 65 N HA 0.250 4.990 4.740 -0.000 0.000 0.332 65 N C 0.062 175.610 175.510 0.063 0.000 1.452 65 N CA 0.027 53.112 53.050 0.059 0.000 0.865 65 N CB -0.035 38.482 38.487 0.050 0.000 1.871 65 N HN 0.299 nan 8.380 nan 0.000 0.474 66 D N -0.477 119.952 120.400 0.049 0.000 2.117 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 66 D C 1.011 177.341 176.300 0.050 0.000 0.987 66 D CA 1.053 55.080 54.000 0.045 0.000 0.829 66 D CB -0.235 40.584 40.800 0.033 0.000 0.961 66 D HN 0.547 nan 8.370 nan 0.000 0.460 67 N N 0.727 119.459 118.700 0.053 0.000 2.166 67 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 67 N C 0.737 176.289 175.510 0.069 0.000 1.019 67 N CA 1.547 54.629 53.050 0.053 0.000 0.856 67 N CB 0.471 38.991 38.487 0.054 0.000 0.993 67 N HN 0.220 nan 8.380 nan 0.000 0.426 68 G N -0.369 108.490 108.800 0.098 0.000 2.712 68 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 68 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 68 G C -1.445 173.562 174.900 0.178 0.000 1.181 68 G CA -0.208 44.971 45.100 0.133 0.000 0.762 68 G HN 0.398 nan 8.290 nan 0.000 0.641 69 Y N 1.844 122.207 120.300 0.106 0.000 2.544 69 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 69 Y C 0.166 176.161 175.900 0.158 0.000 1.089 69 Y CA -1.236 56.929 58.100 0.108 0.000 1.230 69 Y CB 0.410 38.903 38.460 0.055 0.000 1.101 69 Y HN 0.948 nan 8.280 nan 0.000 0.641 70 F N 5.670 125.616 119.950 -0.006 0.000 2.490 70 F HA 0.260 4.787 4.527 -0.000 0.000 0.357 70 F C -1.460 174.387 175.800 0.079 0.000 1.166 70 F CA -0.088 57.942 58.000 0.049 0.000 1.116 70 F CB -0.080 38.913 39.000 -0.011 0.000 1.171 70 F HN 0.403 nan 8.300 nan 0.000 0.576 71 Y N 9.093 129.075 120.300 -0.530 0.000 2.335 71 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 71 Y C -2.199 173.290 175.900 -0.684 0.000 0.977 71 Y CA -2.929 54.861 58.100 -0.516 0.000 1.114 71 Y CB 1.020 39.441 38.460 -0.065 0.000 1.182 71 Y HN 0.508 nan 8.280 nan 0.000 0.463 72 P HA 0.133 nan 4.420 nan 0.000 0.271 72 P C -0.920 176.208 177.300 -0.287 0.000 1.216 72 P CA -0.027 62.680 63.100 -0.654 0.000 0.776 72 P CB 1.747 33.131 31.700 -0.527 0.000 0.881 73 K N 1.080 121.438 120.400 -0.070 0.000 2.350 73 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 73 K C 1.000 177.641 176.600 0.068 0.000 1.084 73 K CA -0.102 56.223 56.287 0.063 0.000 0.967 73 K CB 0.260 32.819 32.500 0.098 0.000 0.950 73 K HN 0.355 nan 8.250 nan 0.000 0.512 74 R N 2.225 122.753 120.500 0.047 0.000 2.641 74 R HA 0.049 4.389 4.340 -0.000 0.000 0.269 74 R C -1.874 174.383 176.300 -0.071 0.000 1.074 74 R CA -1.167 54.953 56.100 0.033 0.000 1.133 74 R CB -0.082 30.248 30.300 0.051 0.000 1.029 74 R HN 0.001 nan 8.270 nan 0.000 0.488 75 P HA -0.162 nan 4.420 nan 0.000 0.225 75 P C 0.487 177.726 177.300 -0.102 0.000 1.148 75 P CA 0.954 63.937 63.100 -0.195 0.000 0.779 75 P CB 0.308 31.765 31.700 -0.406 0.000 0.780 76 D N 0.737 121.058 120.400 -0.131 0.000 2.106 76 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 76 D C 2.407 178.679 176.300 -0.047 0.000 0.988 76 D CA 1.980 55.923 54.000 -0.095 0.000 0.845 76 D CB -1.063 39.688 40.800 -0.082 0.000 0.990 76 D HN 0.067 nan 8.370 nan 0.000 0.448 77 G N 1.547 110.321 108.800 -0.043 0.000 2.514 77 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 77 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 77 G C 1.779 176.645 174.900 -0.056 0.000 1.198 77 G CA 1.108 46.182 45.100 -0.043 0.000 0.780 77 G HN 0.266 nan 8.290 nan 0.000 0.565 78 I N 0.350 120.870 120.570 -0.085 0.000 2.130 78 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 78 I C 2.506 178.671 176.117 0.079 0.000 1.023 78 I CA 1.641 62.917 61.300 -0.039 0.000 1.293 78 I CB -1.398 36.624 38.000 0.037 0.000 1.001 78 I HN 0.240 nan 8.210 nan 0.000 0.407 79 F N 1.002 120.928 119.950 -0.040 0.000 2.134 79 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 79 F C 2.754 178.556 175.800 0.004 0.000 1.097 79 F CA 1.780 59.771 58.000 -0.015 0.000 1.264 79 F CB -0.025 38.948 39.000 -0.045 0.000 1.001 79 F HN 0.016 nan 8.300 nan 0.000 0.479 80 K N 0.137 120.686 120.400 0.249 0.000 2.097 80 K HA -0.236 4.084 4.320 -0.000 0.000 0.205 80 K C 2.202 178.950 176.600 0.247 0.000 1.050 80 K CA 1.165 57.575 56.287 0.203 0.000 0.938 80 K CB -0.121 32.428 32.500 0.082 0.000 0.718 80 K HN -0.026 nan 8.250 nan 0.000 0.442 81 R N 0.475 121.039 120.500 0.107 0.000 2.096 81 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 81 R C 1.782 178.101 176.300 0.033 0.000 1.127 81 R CA 2.218 58.318 56.100 -0.000 0.000 0.968 81 R CB -0.956 29.262 30.300 -0.137 0.000 0.861 81 R HN 0.178 nan 8.270 nan 0.000 0.440 82 T N 0.879 115.490 114.554 0.096 0.000 2.720 82 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 82 T C 1.780 176.548 174.700 0.113 0.000 1.037 82 T CA 1.732 63.886 62.100 0.089 0.000 1.144 82 T CB -0.188 68.707 68.868 0.045 0.000 0.864 82 T HN 0.197 nan 8.240 nan 0.000 0.444 83 I N 0.483 121.176 120.570 0.205 0.000 2.252 83 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 83 I C 2.795 178.998 176.117 0.144 0.000 1.102 83 I CA 1.084 62.517 61.300 0.222 0.000 1.385 83 I CB -0.398 37.783 38.000 0.302 0.000 1.064 83 I HN 0.111 nan 8.210 nan 0.000 0.414 84 R N 1.230 121.752 120.500 0.038 0.000 2.127 84 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 84 R C 2.256 178.443 176.300 -0.189 0.000 1.134 84 R CA 1.568 57.457 56.100 -0.352 0.000 0.975 84 R CB -0.450 29.396 30.300 -0.757 0.000 0.865 84 R HN 0.444 nan 8.270 nan 0.000 0.447 85 G N -0.104 108.649 108.800 -0.078 0.000 2.509 85 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 85 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 85 G C 1.147 176.069 174.900 0.036 0.000 1.124 85 G CA 0.370 45.462 45.100 -0.012 0.000 0.776 85 G HN 0.287 nan 8.290 nan 0.000 0.547 86 M N 0.062 119.692 119.600 0.050 0.000 2.419 86 M HA 0.416 4.896 4.480 -0.000 0.000 0.252 86 M C -0.376 175.968 176.300 0.074 0.000 1.143 86 M CA 0.254 55.592 55.300 0.063 0.000 0.985 86 M CB 0.521 33.165 32.600 0.073 0.000 1.489 86 M HN -0.054 nan 8.290 nan 0.000 0.484 87 L N 0.915 122.188 121.223 0.084 0.000 2.388 87 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 87 L C -2.135 174.796 176.870 0.101 0.000 0.998 87 L CA -1.851 53.047 54.840 0.096 0.000 0.817 87 L CB 2.299 44.434 42.059 0.128 0.000 1.338 87 L HN -0.166 nan 8.230 nan 0.000 0.414 88 P HA 0.050 nan 4.420 nan 0.000 0.225 88 P C 0.435 177.688 177.300 -0.078 0.000 1.813 88 P CA -0.161 62.918 63.100 -0.035 0.000 1.013 88 P CB -0.387 31.298 31.700 -0.025 0.000 1.961 89 H N 0.740 119.768 119.070 -0.069 0.000 2.557 89 H HA -0.023 4.533 4.556 0.000 0.000 0.287 89 H C 0.485 175.781 175.328 -0.053 0.000 1.043 89 H CA 0.770 56.762 56.048 -0.093 0.000 1.226 89 H CB -0.210 29.383 29.762 -0.282 0.000 1.361 89 H HN 0.281 nan 8.280 nan 0.000 0.592 90 K N 0.417 120.563 120.400 -0.423 0.000 2.353 90 K HA 0.155 4.475 4.320 -0.000 0.000 0.195 90 K C 0.434 176.965 176.600 -0.115 0.000 1.031 90 K CA -0.141 55.997 56.287 -0.249 0.000 1.079 90 K CB 0.844 33.150 32.500 -0.323 0.000 0.857 90 K HN 0.153 nan 8.250 nan 0.000 0.535 91 K N 1.130 121.474 120.400 -0.092 0.000 2.087 91 K HA 0.068 4.388 4.320 -0.000 0.000 0.255 91 K C 0.921 177.517 176.600 -0.006 0.000 0.988 91 K CA -0.176 56.086 56.287 -0.041 0.000 0.915 91 K CB 1.305 33.784 32.500 -0.034 0.000 1.043 91 K HN -0.032 nan 8.250 nan 0.000 0.457 92 Q N 2.543 122.345 119.800 0.004 0.000 2.030 92 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 92 Q C 2.013 178.033 176.000 0.033 0.000 0.986 92 Q CA 1.800 57.615 55.803 0.020 0.000 0.843 92 Q CB 0.035 28.782 28.738 0.015 0.000 0.904 92 Q HN 0.539 nan 8.270 nan 0.000 0.420 93 R N -0.586 119.930 120.500 0.027 0.000 2.094 93 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 93 R C 2.309 178.643 176.300 0.057 0.000 1.137 93 R CA 1.812 57.934 56.100 0.036 0.000 0.943 93 R CB -0.752 29.563 30.300 0.026 0.000 0.850 93 R HN 0.451 nan 8.270 nan 0.000 0.433 94 G N 0.309 109.142 108.800 0.054 0.000 2.422 94 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 94 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 94 G C 1.521 176.510 174.900 0.148 0.000 1.146 94 G CA 0.747 45.898 45.100 0.085 0.000 0.769 94 G HN 0.354 nan 8.290 nan 0.000 0.547 95 R N 0.341 120.919 120.500 0.130 0.000 2.148 95 R HA 0.066 4.406 4.340 -0.000 0.000 0.223 95 R C 2.251 178.659 176.300 0.180 0.000 1.088 95 R CA 1.143 57.357 56.100 0.190 0.000 0.985 95 R CB -0.167 30.214 30.300 0.134 0.000 0.880 95 R HN 0.447 nan 8.270 nan 0.000 0.451 96 E N -0.008 120.264 120.200 0.120 0.000 2.046 96 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 96 E C 1.890 178.551 176.600 0.102 0.000 0.982 96 E CA 1.176 57.631 56.400 0.092 0.000 0.800 96 E CB -0.039 29.697 29.700 0.061 0.000 0.756 96 E HN 0.441 nan 8.360 nan 0.000 0.449 97 A N 1.012 123.903 122.820 0.119 0.000 1.851 97 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 97 A C 2.023 179.700 177.584 0.156 0.000 1.195 97 A CA 1.437 53.546 52.037 0.121 0.000 0.622 97 A CB -1.013 18.061 19.000 0.123 0.000 0.831 97 A HN 0.399 nan 8.150 nan 0.000 0.444 98 F N 0.984 120.972 119.950 0.062 0.000 2.115 98 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 98 F C 2.103 177.936 175.800 0.054 0.000 1.092 98 F CA 2.391 60.425 58.000 0.056 0.000 1.245 98 F CB -0.464 38.574 39.000 0.063 0.000 0.995 98 F HN 0.405 nan 8.300 nan 0.000 0.481 99 E N -0.686 119.488 120.200 -0.043 0.000 2.347 99 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 99 E C 1.728 178.324 176.600 -0.007 0.000 1.008 99 E CA 0.946 57.283 56.400 -0.105 0.000 0.852 99 E CB -0.161 29.558 29.700 0.030 0.000 0.783 99 E HN 0.437 nan 8.360 nan 0.000 0.505 100 S N -0.432 115.296 115.700 0.047 0.000 2.679 100 S HA 0.184 4.654 4.470 -0.000 0.000 0.233 100 S C 0.130 174.855 174.600 0.209 0.000 0.951 100 S CA -0.539 57.741 58.200 0.133 0.000 0.973 100 S CB 0.423 63.650 63.200 0.044 0.000 0.778 100 S HN -0.121 nan 8.310 nan 0.000 0.477 101 V N 1.688 121.643 119.914 0.068 0.000 2.577 101 V HA 0.561 4.681 4.120 -0.000 0.000 0.303 101 V C -0.384 175.566 176.094 -0.241 0.000 1.042 101 V CA -0.728 61.570 62.300 -0.004 0.000 0.872 101 V CB 1.811 33.585 31.823 -0.082 0.000 0.998 101 V HN 0.378 nan 8.190 nan 0.000 0.423 102 R N 2.961 123.295 120.500 -0.277 0.000 2.628 102 R HA 0.769 5.109 4.340 -0.000 0.000 0.288 102 R C -1.484 174.462 176.300 -0.591 0.000 0.980 102 R CA -0.709 55.021 56.100 -0.617 0.000 0.891 102 R CB 2.681 32.324 30.300 -1.095 0.000 1.188 102 R HN 0.506 nan 8.270 nan 0.000 0.450 103 V N 3.151 122.679 119.914 -0.643 0.000 2.532 103 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 103 V C -0.847 174.864 176.094 -0.639 0.000 1.041 103 V CA -0.655 61.334 62.300 -0.519 0.000 0.926 103 V CB 1.096 32.682 31.823 -0.395 0.000 0.992 103 V HN 0.597 nan 8.190 nan 0.000 0.457 104 Y N 2.473 122.679 120.300 -0.158 0.000 2.545 104 Y HA 0.603 5.153 4.550 -0.000 0.000 0.348 104 Y C -0.153 175.690 175.900 -0.096 0.000 1.002 104 Y CA -0.950 57.091 58.100 -0.099 0.000 1.039 104 Y CB 1.828 40.267 38.460 -0.034 0.000 1.271 104 Y HN 0.399 nan 8.280 nan 0.000 0.467 105 L N 2.945 124.219 121.223 0.085 0.000 2.281 105 L HA 0.559 4.899 4.340 -0.000 0.000 0.285 105 L C 0.828 177.737 176.870 0.065 0.000 1.074 105 L CA 0.183 55.022 54.840 -0.001 0.000 0.817 105 L CB 0.205 42.267 42.059 0.006 0.000 1.168 105 L HN 1.002 nan 8.230 nan 0.000 0.434 106 G N 3.798 112.621 108.800 0.039 0.000 2.598 106 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 106 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 106 G C -0.477 174.462 174.900 0.065 0.000 1.302 106 G CA -0.144 44.992 45.100 0.061 0.000 0.903 106 G HN 0.795 nan 8.290 nan 0.000 0.575 107 N N 1.032 119.763 118.700 0.052 0.000 2.576 107 N HA 0.551 5.291 4.740 -0.000 0.000 0.269 107 N C -1.256 174.261 175.510 0.012 0.000 1.058 107 N CA -1.299 51.785 53.050 0.057 0.000 0.860 107 N CB 1.690 40.214 38.487 0.062 0.000 1.249 107 N HN 0.420 nan 8.380 nan 0.000 0.525 108 P HA 0.018 nan 4.420 nan 0.000 0.245 108 P C -0.634 176.465 177.300 -0.335 0.000 1.212 108 P CA 0.378 63.331 63.100 -0.245 0.000 0.774 108 P CB 0.107 31.547 31.700 -0.434 0.000 0.999 109 Y N 0.185 120.393 120.300 -0.154 0.000 2.480 109 Y HA 0.174 4.724 4.550 0.000 0.000 0.323 109 Y C 1.873 177.733 175.900 -0.066 0.000 1.267 109 Y CA -0.401 57.634 58.100 -0.109 0.000 1.336 109 Y CB 0.608 39.007 38.460 -0.102 0.000 1.361 109 Y HN -0.271 nan 8.280 nan 0.000 0.518 110 D N -0.202 120.277 120.400 0.132 0.000 2.202 110 D HA -0.033 4.607 4.640 -0.000 0.000 0.214 110 D C -0.159 176.180 176.300 0.065 0.000 0.967 110 D CA 0.767 54.805 54.000 0.063 0.000 0.871 110 D CB -0.001 40.823 40.800 0.040 0.000 1.020 110 D HN 0.619 nan 8.370 nan 0.000 0.474 111 E N 1.375 121.619 120.200 0.074 0.000 2.436 111 E HA 0.057 4.407 4.350 -0.000 0.000 0.262 111 E C -0.724 175.887 176.600 0.018 0.000 1.063 111 E CA 0.240 56.657 56.400 0.028 0.000 0.944 111 E CB 0.491 30.190 29.700 -0.000 0.000 0.950 111 E HN 0.043 nan 8.360 nan 0.000 0.444 112 D N 0.665 121.065 120.400 -0.001 0.000 2.225 112 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 112 D C 0.131 176.412 176.300 -0.031 0.000 1.096 112 D CA -0.103 53.894 54.000 -0.006 0.000 0.863 112 D CB 1.306 42.105 40.800 -0.001 0.000 1.156 112 D HN 0.437 nan 8.370 nan 0.000 0.450 113 G N 1.452 110.226 108.800 -0.044 0.000 2.664 113 G HA2 0.270 4.230 3.960 -0.000 0.000 0.242 113 G HA3 0.270 4.230 3.960 -0.000 0.000 0.242 113 G C 0.033 174.907 174.900 -0.042 0.000 1.225 113 G CA -0.514 44.547 45.100 -0.066 0.000 0.849 113 G HN 0.584 nan 8.290 nan 0.000 0.581 114 E N -1.396 118.777 120.200 -0.045 0.000 2.280 114 E HA 0.524 4.874 4.350 -0.000 0.000 0.261 114 E C -0.973 175.616 176.600 -0.019 0.000 1.088 114 E CA -0.966 55.417 56.400 -0.028 0.000 0.915 114 E CB 1.655 31.338 29.700 -0.028 0.000 1.141 114 E HN 0.142 nan 8.360 nan 0.000 0.433 115 V N 2.329 122.237 119.914 -0.011 0.000 2.398 115 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 115 V C 0.033 176.126 176.094 -0.002 0.000 1.026 115 V CA -0.719 61.578 62.300 -0.004 0.000 0.868 115 V CB 0.983 32.804 31.823 -0.004 0.000 0.982 115 V HN 0.543 nan 8.190 nan 0.000 0.443 116 L N 3.791 125.017 121.223 0.006 0.000 2.417 116 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 116 L C 0.420 177.294 176.870 0.006 0.000 1.158 116 L CA -0.442 54.403 54.840 0.008 0.000 0.819 116 L CB 0.372 42.443 42.059 0.020 0.000 1.112 116 L HN 0.549 nan 8.230 nan 0.000 0.458 117 D N 2.017 122.420 120.400 0.005 0.000 2.424 117 D HA 0.128 4.768 4.640 -0.000 0.000 0.244 117 D C 1.035 177.338 176.300 0.004 0.000 1.134 117 D CA 1.112 55.114 54.000 0.003 0.000 0.881 117 D CB 1.249 42.051 40.800 0.002 0.000 1.191 117 D HN 0.840 nan 8.370 nan 0.000 0.445 118 G N 2.076 110.875 108.800 -0.000 0.000 2.179 118 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 118 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 118 G C 0.879 175.777 174.900 -0.002 0.000 1.010 118 G CA 1.022 46.121 45.100 -0.002 0.000 0.736 118 G HN 0.632 nan 8.290 nan 0.000 0.513 119 T N -4.160 110.393 114.554 -0.002 0.000 2.959 119 T HA 0.547 4.897 4.350 -0.000 0.000 0.254 119 T C 1.091 175.780 174.700 -0.018 0.000 1.003 119 T CA 1.012 63.112 62.100 -0.001 0.000 0.950 119 T CB 0.667 69.547 68.868 0.020 0.000 1.090 119 T HN 0.562 nan 8.240 nan 0.000 0.503 120 S N 1.459 117.145 115.700 -0.023 0.000 2.565 120 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 120 S C -0.590 173.971 174.600 -0.066 0.000 1.326 120 S CA -0.711 57.464 58.200 -0.041 0.000 1.045 120 S CB 0.401 63.583 63.200 -0.031 0.000 0.918 120 S HN 0.480 nan 8.310 nan 0.000 0.505 121 L N 4.645 125.803 121.223 -0.108 0.000 2.287 121 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 121 L C -0.540 176.238 176.870 -0.154 0.000 1.022 121 L CA -0.354 54.391 54.840 -0.158 0.000 0.814 121 L CB 1.513 43.405 42.059 -0.279 0.000 1.217 121 L HN 0.482 nan 8.230 nan 0.000 0.420 122 D N 4.055 124.394 120.400 -0.103 0.000 2.352 122 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 122 D C 1.090 177.356 176.300 -0.057 0.000 1.224 122 D CA 0.117 54.078 54.000 -0.064 0.000 0.879 122 D CB 0.909 41.692 40.800 -0.028 0.000 1.057 122 D HN 0.592 nan 8.370 nan 0.000 0.491 123 R N 2.680 123.150 120.500 -0.050 0.000 2.127 123 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 123 R C 1.939 178.295 176.300 0.093 0.000 1.134 123 R CA 0.900 57.023 56.100 0.039 0.000 0.975 123 R CB 0.114 30.457 30.300 0.072 0.000 0.865 123 R HN 0.522 nan 8.270 nan 0.000 0.447 124 L N -0.036 121.216 121.223 0.050 0.000 2.201 124 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 124 L C 1.313 178.213 176.870 0.050 0.000 1.105 124 L CA 1.077 55.946 54.840 0.049 0.000 0.775 124 L CB -0.101 41.975 42.059 0.030 0.000 0.913 124 L HN 0.162 nan 8.230 nan 0.000 0.440 125 S N -1.803 113.925 115.700 0.046 0.000 2.601 125 S HA 0.275 4.745 4.470 -0.000 0.000 0.244 125 S C 0.151 174.791 174.600 0.068 0.000 1.001 125 S CA -0.596 57.630 58.200 0.045 0.000 0.984 125 S CB 0.023 63.238 63.200 0.025 0.000 0.842 125 S HN 0.257 nan 8.310 nan 0.000 0.474 126 N N 0.687 119.458 118.700 0.119 0.000 2.478 126 N HA 0.443 5.183 4.740 -0.000 0.000 0.291 126 N C -0.524 175.209 175.510 0.371 0.000 1.090 126 N CA -0.309 52.864 53.050 0.205 0.000 0.911 126 N CB 2.002 40.580 38.487 0.152 0.000 1.546 126 N HN 0.095 nan 8.380 nan 0.000 0.500 127 I N 0.594 121.296 120.570 0.220 0.000 4.312 127 I HA 0.112 4.282 4.170 -0.000 0.000 0.324 127 I C 0.051 176.085 176.117 -0.137 0.000 1.298 127 I CA 0.383 61.702 61.300 0.032 0.000 1.231 127 I CB 0.625 38.624 38.000 -0.002 0.000 1.152 127 I HN 0.079 nan 8.210 nan 0.000 0.421 128 K N 2.792 123.214 120.400 0.035 0.000 2.231 128 K HA 0.363 4.683 4.320 -0.000 0.000 0.255 128 K C -1.130 175.549 176.600 0.131 0.000 1.108 128 K CA -0.122 56.162 56.287 -0.005 0.000 0.997 128 K CB 0.246 32.764 32.500 0.029 0.000 1.549 128 K HN 0.066 nan 8.250 nan 0.000 0.419 129 F N -1.780 118.165 119.950 -0.008 0.000 2.817 129 F HA 0.658 5.185 4.527 -0.000 0.000 0.317 129 F C -1.478 174.310 175.800 -0.020 0.000 1.168 129 F CA -1.316 56.675 58.000 -0.015 0.000 0.911 129 F CB 0.844 39.836 39.000 -0.013 0.000 1.337 129 F HN -0.123 nan 8.300 nan 0.000 0.464 130 V N 0.078 120.174 119.914 0.303 0.000 3.114 130 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 130 V C -0.699 175.502 176.094 0.178 0.000 1.168 130 V CA -0.764 61.615 62.300 0.132 0.000 1.015 130 V CB 2.159 33.987 31.823 0.007 0.000 1.050 130 V HN 0.997 nan 8.190 nan 0.000 0.433 131 T N 2.389 117.012 114.554 0.115 0.000 2.875 131 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 131 T C 1.259 175.966 174.700 0.012 0.000 0.995 131 T CA -0.311 61.843 62.100 0.089 0.000 1.060 131 T CB 1.040 69.977 68.868 0.115 0.000 0.967 131 T HN 0.507 nan 8.240 nan 0.000 0.476 132 L N 2.588 123.791 121.223 -0.033 0.000 2.042 132 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 132 L C 2.803 179.636 176.870 -0.061 0.000 1.076 132 L CA 1.704 56.490 54.840 -0.091 0.000 0.749 132 L CB -0.829 41.169 42.059 -0.102 0.000 0.893 132 L HN 0.864 nan 8.230 nan 0.000 0.432 133 G N -0.409 108.370 108.800 -0.036 0.000 2.440 133 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 133 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 133 G C 1.404 176.473 174.900 0.282 0.000 1.154 133 G CA 0.648 45.824 45.100 0.127 0.000 0.767 133 G HN 0.441 nan 8.290 nan 0.000 0.552 134 E N 0.035 120.330 120.200 0.157 0.000 2.077 134 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 134 E C 2.521 179.167 176.600 0.076 0.000 0.989 134 E CA 0.627 57.096 56.400 0.114 0.000 0.800 134 E CB -0.161 29.576 29.700 0.061 0.000 0.746 134 E HN 0.493 nan 8.360 nan 0.000 0.452 135 I N 1.059 121.640 120.570 0.018 0.000 2.163 135 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 135 I C 2.390 178.531 176.117 0.040 0.000 1.085 135 I CA 0.942 62.222 61.300 -0.034 0.000 1.347 135 I CB -0.227 37.662 38.000 -0.185 0.000 1.044 135 I HN 0.009 nan 8.210 nan 0.000 0.408 136 S N 0.298 116.054 115.700 0.094 0.000 2.368 136 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 136 S C 1.816 176.543 174.600 0.211 0.000 1.030 136 S CA 1.208 59.514 58.200 0.176 0.000 0.999 136 S CB -0.306 63.035 63.200 0.236 0.000 0.844 136 S HN 0.474 nan 8.310 nan 0.000 0.459 137 E N 0.826 121.162 120.200 0.226 0.000 2.085 137 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 137 E C 2.118 178.767 176.600 0.082 0.000 0.994 137 E CA 1.530 58.010 56.400 0.134 0.000 0.801 137 E CB -0.444 29.316 29.700 0.101 0.000 0.743 137 E HN 0.414 nan 8.360 nan 0.000 0.453 138 T N 1.891 116.489 114.554 0.073 0.000 2.746 138 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 138 T C 1.946 176.682 174.700 0.060 0.000 1.039 138 T CA 0.759 62.889 62.100 0.050 0.000 1.142 138 T CB -0.173 68.716 68.868 0.036 0.000 0.866 138 T HN 0.101 nan 8.240 nan 0.000 0.444 139 L N 0.219 121.491 121.223 0.081 0.000 2.265 139 L HA 0.051 4.391 4.340 -0.000 0.000 0.215 139 L C 2.126 179.046 176.870 0.083 0.000 1.117 139 L CA 1.057 55.952 54.840 0.092 0.000 0.782 139 L CB -0.543 41.590 42.059 0.124 0.000 0.914 139 L HN 0.587 nan 8.230 nan 0.000 0.441 140 G N -1.181 107.666 108.800 0.079 0.000 2.192 140 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.193 140 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.193 140 G C 0.399 175.345 174.900 0.077 0.000 0.999 140 G CA -0.169 44.970 45.100 0.065 0.000 0.659 140 G HN 0.482 nan 8.290 nan 0.000 0.503 141 A N 0.038 122.928 122.820 0.116 0.000 2.492 141 A HA 0.466 4.786 4.320 -0.000 0.000 0.236 141 A C 0.666 178.306 177.584 0.093 0.000 1.078 141 A CA 0.573 52.702 52.037 0.152 0.000 0.773 141 A CB 0.186 19.349 19.000 0.271 0.000 1.023 141 A HN 0.547 nan 8.150 nan 0.000 0.504 142 N N 0.799 119.550 118.700 0.085 0.000 2.437 142 N HA 0.046 4.786 4.740 -0.000 0.000 0.243 142 N C -0.359 175.057 175.510 -0.156 0.000 1.041 142 N CA -0.119 52.920 53.050 -0.018 0.000 0.940 142 N CB 0.558 39.056 38.487 0.018 0.000 1.133 142 N HN 0.604 nan 8.380 nan 0.000 0.506 143 K N 3.035 123.161 120.400 -0.457 0.000 1.948 143 K HA -0.057 4.263 4.320 -0.000 0.000 0.231 143 K C 0.595 176.769 176.600 -0.711 0.000 1.136 143 K CA 0.306 55.891 56.287 -1.169 0.000 1.185 143 K CB -0.206 31.686 32.500 -1.013 0.000 1.090 143 K HN 0.357 nan 8.250 nan 0.000 0.302 144 T N 4.609 118.990 114.554 -0.289 0.000 3.312 144 T HA 0.167 4.517 4.350 -0.000 0.000 0.251 144 T C -0.830 174.003 174.700 0.222 0.000 1.012 144 T CA -0.560 61.565 62.100 0.043 0.000 0.925 144 T CB -0.159 68.819 68.868 0.182 0.000 1.049 144 T HN 0.623 nan 8.240 nan 0.000 0.583 145 W N 0.000 121.314 121.300 0.024 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.361 57.345 0.026 0.000 1.226 145 W CB 0.000 29.480 29.460 0.033 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535