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 3ipm_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.039 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.898 68.868 0.051 0.000 0.612 2 T N 3.612 118.188 114.554 0.036 0.000 2.794 2 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 2 T C 0.539 175.242 174.700 0.005 0.000 0.949 2 T CA 0.099 62.219 62.100 0.033 0.000 1.101 2 T CB 1.162 70.058 68.868 0.048 0.000 0.905 2 T HN 0.872 nan 8.240 nan 0.000 0.516 3 T N 0.001 114.552 114.554 -0.006 0.000 2.864 3 T HA 0.807 5.157 4.350 -0.000 0.000 0.299 3 T C -0.986 173.682 174.700 -0.053 0.000 1.166 3 T CA -0.797 61.286 62.100 -0.027 0.000 1.007 3 T CB 1.960 70.816 68.868 -0.020 0.000 1.219 3 T HN 0.542 nan 8.240 nan 0.000 0.506 4 V N -0.633 119.243 119.914 -0.062 0.000 3.242 4 V HA 0.892 5.012 4.120 -0.000 0.000 0.298 4 V C -1.095 174.961 176.094 -0.063 0.000 1.352 4 V CA 0.110 62.351 62.300 -0.098 0.000 1.052 4 V CB 2.063 33.802 31.823 -0.140 0.000 1.101 4 V HN 1.686 nan 8.190 nan 0.000 0.446 5 G N 4.573 113.334 108.800 -0.065 0.000 2.575 5 G HA2 0.616 4.576 3.960 -0.000 0.000 0.279 5 G HA3 0.616 4.576 3.960 -0.000 0.000 0.279 5 G C -1.107 173.773 174.900 -0.033 0.000 1.460 5 G CA -0.170 44.913 45.100 -0.029 0.000 1.214 5 G HN 1.305 nan 8.290 nan 0.000 0.582 6 I N 0.453 121.000 120.570 -0.037 0.000 2.525 6 I HA 0.839 5.009 4.170 -0.000 0.000 0.301 6 I C 0.364 176.465 176.117 -0.028 0.000 0.992 6 I CA -0.823 60.432 61.300 -0.075 0.000 1.162 6 I CB 2.244 40.204 38.000 -0.066 0.000 1.332 6 I HN 0.385 nan 8.210 nan 0.000 0.458 7 T N 3.484 118.014 114.554 -0.041 0.000 2.897 7 T HA 0.721 5.071 4.350 -0.000 0.000 0.278 7 T C -0.261 174.488 174.700 0.083 0.000 0.981 7 T CA -0.640 61.466 62.100 0.010 0.000 0.973 7 T CB 2.002 70.862 68.868 -0.014 0.000 1.092 7 T HN 0.588 nan 8.240 nan 0.000 0.543 8 L N -1.066 120.181 121.223 0.041 0.000 2.780 8 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 8 L C -1.164 175.700 176.870 -0.010 0.000 1.003 8 L CA -0.759 54.101 54.840 0.034 0.000 1.056 8 L CB 1.538 43.615 42.059 0.029 0.000 1.605 8 L HN 0.769 nan 8.230 nan 0.000 0.354 9 K N 1.500 121.887 120.400 -0.022 0.000 2.284 9 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 9 K C -0.681 175.898 176.600 -0.036 0.000 1.081 9 K CA -0.197 56.070 56.287 -0.034 0.000 0.910 9 K CB 0.260 32.739 32.500 -0.035 0.000 1.088 9 K HN 0.420 nan 8.250 nan 0.000 0.478 10 D N 0.834 121.205 120.400 -0.049 0.000 2.911 10 D HA -0.219 4.421 4.640 -0.000 0.000 0.227 10 D C -0.756 175.518 176.300 -0.043 0.000 1.164 10 D CA 1.389 55.357 54.000 -0.054 0.000 0.782 10 D CB -0.445 40.327 40.800 -0.046 0.000 1.094 10 D HN 0.697 nan 8.370 nan 0.000 0.425 11 A N -1.070 121.729 122.820 -0.037 0.000 2.612 11 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 11 A C -1.033 176.543 177.584 -0.015 0.000 1.075 11 A CA -0.490 51.533 52.037 -0.022 0.000 0.680 11 A CB 2.238 21.229 19.000 -0.016 0.000 1.279 11 A HN 0.107 nan 8.150 nan 0.000 0.411 12 V N 1.761 121.669 119.914 -0.010 0.000 2.777 12 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 12 V C -0.771 175.309 176.094 -0.023 0.000 1.112 12 V CA -0.194 62.104 62.300 -0.003 0.000 0.917 12 V CB 1.732 33.566 31.823 0.018 0.000 1.018 12 V HN 0.778 nan 8.190 nan 0.000 0.426 13 I N 4.514 125.072 120.570 -0.020 0.000 2.562 13 I HA 0.655 4.825 4.170 -0.000 0.000 0.301 13 I C -0.494 175.600 176.117 -0.039 0.000 1.003 13 I CA -0.661 60.615 61.300 -0.041 0.000 1.127 13 I CB 2.064 40.051 38.000 -0.021 0.000 1.304 13 I HN 0.452 nan 8.210 nan 0.000 0.446 14 M N 4.725 124.289 119.600 -0.060 0.000 2.206 14 M HA 0.569 5.049 4.480 -0.000 0.000 0.272 14 M C -1.223 175.046 176.300 -0.053 0.000 1.012 14 M CA -0.252 55.022 55.300 -0.043 0.000 0.986 14 M CB 2.342 34.928 32.600 -0.023 0.000 1.740 14 M HN 0.681 nan 8.290 nan 0.000 0.472 15 A N 2.011 124.805 122.820 -0.044 0.000 2.371 15 A HA 0.962 5.282 4.320 -0.000 0.000 0.311 15 A C -0.220 177.338 177.584 -0.044 0.000 1.068 15 A CA -0.520 51.491 52.037 -0.044 0.000 0.744 15 A CB 1.356 20.335 19.000 -0.035 0.000 1.239 15 A HN 0.785 nan 8.150 nan 0.000 0.435 16 T N -0.632 113.893 114.554 -0.048 0.000 2.718 16 T HA 0.858 5.208 4.350 -0.000 0.000 0.267 16 T C -0.160 174.519 174.700 -0.035 0.000 0.957 16 T CA -0.073 61.999 62.100 -0.047 0.000 1.025 16 T CB 1.240 70.063 68.868 -0.075 0.000 1.355 16 T HN 0.912 nan 8.240 nan 0.000 0.572 17 E N -0.482 119.701 120.200 -0.027 0.000 2.440 17 E HA 0.626 4.976 4.350 -0.000 0.000 0.263 17 E C -0.890 175.702 176.600 -0.014 0.000 0.938 17 E CA -1.236 55.155 56.400 -0.016 0.000 0.831 17 E CB 0.948 30.644 29.700 -0.007 0.000 1.456 17 E HN 0.898 nan 8.360 nan 0.000 0.427 18 R N 0.309 120.809 120.500 0.000 0.000 2.754 18 R HA 0.469 4.809 4.340 -0.000 0.000 0.255 18 R C -1.023 175.298 176.300 0.035 0.000 1.723 18 R CA -0.689 55.420 56.100 0.015 0.000 1.596 18 R CB 0.646 30.953 30.300 0.012 0.000 1.424 18 R HN 0.539 nan 8.270 nan 0.000 0.662 19 R N 1.822 122.344 120.500 0.037 0.000 2.621 19 R HA 0.483 4.823 4.340 -0.000 0.000 0.292 19 R C -1.401 174.931 176.300 0.054 0.000 0.969 19 R CA -0.683 55.442 56.100 0.041 0.000 0.887 19 R CB 2.367 32.677 30.300 0.017 0.000 1.180 19 R HN 0.243 nan 8.270 nan 0.000 0.450 20 V N 3.591 123.543 119.914 0.064 0.000 2.357 20 V HA 0.380 4.500 4.120 -0.000 0.000 0.284 20 V C 0.043 176.150 176.094 0.021 0.000 1.018 20 V CA -0.661 61.676 62.300 0.063 0.000 0.841 20 V CB 1.314 33.204 31.823 0.112 0.000 0.991 20 V HN 0.856 nan 8.190 nan 0.000 0.437 21 T N 4.833 119.410 114.554 0.039 0.000 2.910 21 T HA 0.736 5.086 4.350 -0.000 0.000 0.279 21 T C -0.026 174.722 174.700 0.081 0.000 0.989 21 T CA -0.655 61.476 62.100 0.051 0.000 0.968 21 T CB 1.242 70.138 68.868 0.046 0.000 1.135 21 T HN 0.591 nan 8.240 nan 0.000 0.562 22 M N 1.436 121.106 119.600 0.117 0.000 4.626 22 M HA 0.164 4.644 4.480 -0.000 0.000 0.540 22 M C -0.722 175.651 176.300 0.121 0.000 2.051 22 M CA -0.232 55.132 55.300 0.105 0.000 0.497 22 M CB 0.554 33.218 32.600 0.107 0.000 2.762 22 M HN 0.723 nan 8.290 nan 0.000 0.595 23 E N 0.326 120.577 120.200 0.085 0.000 2.880 23 E HA -0.185 4.165 4.350 -0.000 0.000 0.305 23 E C 0.018 176.672 176.600 0.089 0.000 1.377 23 E CA 1.554 57.999 56.400 0.076 0.000 1.484 23 E CB -0.627 29.111 29.700 0.063 0.000 1.884 23 E HN 0.705 nan 8.360 nan 0.000 0.555 24 N N 0.643 119.403 118.700 0.099 0.000 2.362 24 N HA 0.176 4.916 4.740 -0.000 0.000 0.211 24 N C -0.473 175.120 175.510 0.139 0.000 1.170 24 N CA 0.303 53.405 53.050 0.087 0.000 0.828 24 N CB -0.160 38.370 38.487 0.071 0.000 1.034 24 N HN 0.083 nan 8.380 nan 0.000 0.475 25 F N 0.556 120.497 119.950 -0.014 0.000 2.532 25 F HA 0.533 5.060 4.527 -0.000 0.000 0.321 25 F C -0.827 174.953 175.800 -0.033 0.000 1.089 25 F CA -1.077 56.909 58.000 -0.023 0.000 0.926 25 F CB 1.532 40.515 39.000 -0.028 0.000 1.168 25 F HN -0.202 nan 8.300 nan 0.000 0.459 26 I N 7.474 127.636 120.570 -0.681 0.000 2.437 26 I HA 0.129 4.299 4.170 -0.000 0.000 0.279 26 I C 0.588 176.391 176.117 -0.525 0.000 1.028 26 I CA -0.485 60.572 61.300 -0.405 0.000 1.142 26 I CB 1.679 39.509 38.000 -0.284 0.000 1.266 26 I HN 0.714 nan 8.210 nan 0.000 0.461 27 M N 3.802 123.283 119.600 -0.198 0.000 2.077 27 M HA -0.030 4.450 4.480 -0.000 0.000 0.261 27 M C 0.458 176.498 176.300 -0.434 0.000 1.070 27 M CA 1.771 56.916 55.300 -0.259 0.000 1.125 27 M CB -0.462 31.878 32.600 -0.434 0.000 1.339 27 M HN 0.468 nan 8.290 nan 0.000 0.409 28 H N -0.560 118.524 119.070 0.023 0.000 2.667 28 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 28 H C -0.062 175.261 175.328 -0.008 0.000 1.072 28 H CA -0.391 55.664 56.048 0.012 0.000 1.214 28 H CB 1.074 30.859 29.762 0.037 0.000 1.600 28 H HN 0.046 nan 8.280 nan 0.000 0.527 29 K N 1.192 121.649 120.400 0.095 0.000 2.444 29 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 29 K C 0.170 176.800 176.600 0.049 0.000 1.024 29 K CA 0.172 56.481 56.287 0.037 0.000 1.077 29 K CB 0.529 33.033 32.500 0.007 0.000 0.833 29 K HN 0.341 nan 8.250 nan 0.000 0.517 30 N N 0.285 119.035 118.700 0.083 0.000 2.747 30 N HA 0.123 4.863 4.740 -0.000 0.000 0.262 30 N C -1.307 174.239 175.510 0.061 0.000 1.261 30 N CA -0.029 53.054 53.050 0.056 0.000 0.809 30 N CB 1.507 40.014 38.487 0.032 0.000 1.450 30 N HN 0.147 nan 8.380 nan 0.000 0.560 31 G N 1.128 109.972 108.800 0.073 0.000 3.108 31 G HA2 0.555 4.515 3.960 -0.000 0.000 0.268 31 G HA3 0.555 4.515 3.960 -0.000 0.000 0.268 31 G C -1.058 173.889 174.900 0.078 0.000 1.361 31 G CA -0.265 44.885 45.100 0.083 0.000 1.047 31 G HN 0.252 nan 8.290 nan 0.000 0.540 32 K N -0.572 119.905 120.400 0.128 0.000 2.182 32 K HA 0.595 4.915 4.320 -0.000 0.000 0.262 32 K C 0.327 176.926 176.600 -0.001 0.000 0.957 32 K CA -0.421 55.935 56.287 0.116 0.000 0.842 32 K CB 1.696 34.435 32.500 0.399 0.000 1.099 32 K HN 0.371 nan 8.250 nan 0.000 0.438 33 K N 1.882 122.087 120.400 -0.326 0.000 2.562 33 K HA 0.188 4.508 4.320 -0.000 0.000 0.218 33 K C -0.812 175.370 176.600 -0.697 0.000 1.374 33 K CA -0.187 55.869 56.287 -0.386 0.000 0.996 33 K CB 0.734 33.151 32.500 -0.137 0.000 1.127 33 K HN 0.288 nan 8.250 nan 0.000 0.603 34 L N 1.498 122.229 121.223 -0.821 0.000 2.343 34 L HA 0.526 4.866 4.340 -0.000 0.000 0.278 34 L C -1.598 174.898 176.870 -0.623 0.000 0.996 34 L CA -0.482 54.025 54.840 -0.555 0.000 0.831 34 L CB 0.633 42.578 42.059 -0.191 0.000 1.232 34 L HN -0.163 nan 8.230 nan 0.000 0.413 35 F N 2.086 122.110 119.950 0.122 0.000 2.577 35 F HA 0.500 5.027 4.527 -0.000 0.000 0.318 35 F C -0.025 175.788 175.800 0.021 0.000 1.065 35 F CA -0.715 57.320 58.000 0.058 0.000 0.929 35 F CB 1.620 40.632 39.000 0.020 0.000 1.237 35 F HN 0.432 nan 8.300 nan 0.000 0.468 36 Q N 3.137 122.885 119.800 -0.088 0.000 2.314 36 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 36 Q C 0.484 176.397 176.000 -0.145 0.000 0.975 36 Q CA -0.181 55.311 55.803 -0.518 0.000 0.933 36 Q CB 0.908 28.840 28.738 -1.343 0.000 1.195 36 Q HN 0.918 nan 8.270 nan 0.000 0.426 37 I N 0.039 120.607 120.570 -0.003 0.000 3.883 37 I HA 0.438 4.608 4.170 -0.000 0.000 0.326 37 I C -0.408 175.710 176.117 0.001 0.000 1.283 37 I CA 0.052 61.364 61.300 0.020 0.000 1.161 37 I CB 0.516 38.560 38.000 0.073 0.000 1.012 37 I HN 0.435 nan 8.210 nan 0.000 0.421 38 D N -0.830 119.560 120.400 -0.016 0.000 2.783 38 D HA 0.123 4.763 4.640 -0.000 0.000 0.253 38 D C 0.681 176.952 176.300 -0.048 0.000 1.206 38 D CA -0.032 53.959 54.000 -0.015 0.000 0.740 38 D CB 1.403 42.232 40.800 0.048 0.000 1.313 38 D HN -0.066 nan 8.370 nan 0.000 0.427 39 T N 0.651 115.122 114.554 -0.138 0.000 2.701 39 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 39 T C 0.740 175.203 174.700 -0.396 0.000 1.032 39 T CA 1.882 63.773 62.100 -0.348 0.000 1.158 39 T CB -0.401 68.132 68.868 -0.559 0.000 0.854 39 T HN 0.431 nan 8.240 nan 0.000 0.463 40 Y N 0.848 121.221 120.300 0.122 0.000 2.666 40 Y HA 0.423 4.973 4.550 -0.000 0.000 0.264 40 Y C 0.129 176.128 175.900 0.165 0.000 1.054 40 Y CA -0.929 57.257 58.100 0.144 0.000 1.121 40 Y CB 0.248 38.772 38.460 0.107 0.000 1.190 40 Y HN 0.010 nan 8.280 nan 0.000 0.587 41 T N -0.837 113.894 114.554 0.295 0.000 2.923 41 T HA 0.757 5.107 4.350 -0.000 0.000 0.311 41 T C 0.059 174.948 174.700 0.315 0.000 1.183 41 T CA -0.796 61.462 62.100 0.264 0.000 1.020 41 T CB 2.219 71.198 68.868 0.185 0.000 1.165 41 T HN 0.330 nan 8.240 nan 0.000 0.482 42 G N 0.778 109.762 108.800 0.307 0.000 2.818 42 G HA2 0.839 4.799 3.960 -0.000 0.000 0.286 42 G HA3 0.839 4.799 3.960 -0.000 0.000 0.286 42 G C -1.670 173.369 174.900 0.232 0.000 1.364 42 G CA -0.805 44.511 45.100 0.360 0.000 0.938 42 G HN 0.782 nan 8.290 nan 0.000 0.490 43 M N 0.812 120.545 119.600 0.222 0.000 2.426 43 M HA 0.458 4.938 4.480 -0.000 0.000 0.289 43 M C -1.331 175.045 176.300 0.126 0.000 1.168 43 M CA -0.602 54.802 55.300 0.173 0.000 0.933 43 M CB 2.455 35.170 32.600 0.192 0.000 1.750 43 M HN 0.723 nan 8.290 nan 0.000 0.494 44 T N 2.364 116.969 114.554 0.085 0.000 2.833 44 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 44 T C -0.237 174.502 174.700 0.065 0.000 1.015 44 T CA -0.829 61.286 62.100 0.024 0.000 0.963 44 T CB 0.055 68.924 68.868 0.002 0.000 0.955 44 T HN 0.529 nan 8.240 nan 0.000 0.449 45 I N 0.952 121.577 120.570 0.092 0.000 3.138 45 I HA 0.814 4.984 4.170 -0.000 0.000 0.288 45 I C 0.192 176.360 176.117 0.084 0.000 1.148 45 I CA -1.086 60.294 61.300 0.134 0.000 1.315 45 I CB -0.006 38.136 38.000 0.238 0.000 1.426 45 I HN 1.017 nan 8.210 nan 0.000 0.615 46 A N 2.164 125.038 122.820 0.089 0.000 2.401 46 A HA 0.650 4.970 4.320 -0.000 0.000 0.313 46 A C -0.132 177.497 177.584 0.074 0.000 1.013 46 A CA 0.024 52.104 52.037 0.071 0.000 1.034 46 A CB -0.047 18.986 19.000 0.055 0.000 1.324 46 A HN 2.181 nan 8.150 nan 0.000 0.366 47 G N 0.394 109.239 108.800 0.074 0.000 1.894 47 G HA2 0.429 4.389 3.960 -0.000 0.000 0.076 47 G HA3 0.429 4.389 3.960 -0.000 0.000 0.076 47 G C -0.920 174.024 174.900 0.072 0.000 0.954 47 G CA 0.049 45.191 45.100 0.069 0.000 1.214 47 G HN 2.076 nan 8.290 nan 0.000 0.409 48 L N 2.836 124.104 121.223 0.075 0.000 2.281 48 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 48 L C 1.790 178.709 176.870 0.081 0.000 1.074 48 L CA 0.238 55.119 54.840 0.068 0.000 0.817 48 L CB 0.988 43.079 42.059 0.053 0.000 1.168 48 L HN 0.707 nan 8.230 nan 0.000 0.434 49 V N 5.834 125.797 119.914 0.082 0.000 2.227 49 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 49 V C 2.273 178.418 176.094 0.086 0.000 1.046 49 V CA 2.317 64.675 62.300 0.096 0.000 1.015 49 V CB -1.995 29.886 31.823 0.097 0.000 0.648 49 V HN 1.012 nan 8.190 nan 0.000 0.460 50 G N 0.059 108.896 108.800 0.061 0.000 2.839 50 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.221 50 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.221 50 G C 1.036 175.965 174.900 0.048 0.000 1.271 50 G CA 1.867 46.992 45.100 0.042 0.000 0.789 50 G HN 0.603 nan 8.290 nan 0.000 0.659 51 D N 0.837 121.256 120.400 0.032 0.000 2.230 51 D HA -0.176 4.464 4.640 -0.000 0.000 0.189 51 D C 2.798 179.194 176.300 0.160 0.000 1.006 51 D CA 2.381 56.424 54.000 0.071 0.000 0.853 51 D CB -0.746 40.102 40.800 0.080 0.000 0.959 51 D HN 0.425 nan 8.370 nan 0.000 0.449 52 A N 0.621 123.531 122.820 0.150 0.000 1.894 52 A HA -0.391 3.929 4.320 -0.000 0.000 0.220 52 A C 2.095 179.760 177.584 0.134 0.000 1.237 52 A CA 2.790 54.920 52.037 0.155 0.000 0.660 52 A CB -1.045 18.052 19.000 0.161 0.000 0.835 52 A HN 0.405 nan 8.150 nan 0.000 0.461 53 Q N -0.666 119.195 119.800 0.103 0.000 2.061 53 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 53 Q C 2.146 178.166 176.000 0.032 0.000 0.984 53 Q CA 1.856 57.676 55.803 0.029 0.000 0.846 53 Q CB -0.693 28.057 28.738 0.019 0.000 0.902 53 Q HN 0.514 nan 8.270 nan 0.000 0.421 54 V N 1.630 121.591 119.914 0.078 0.000 2.392 54 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 54 V C 2.294 178.494 176.094 0.176 0.000 1.059 54 V CA 1.587 63.964 62.300 0.128 0.000 1.051 54 V CB -0.668 31.216 31.823 0.101 0.000 0.658 54 V HN 0.302 nan 8.190 nan 0.000 0.455 55 L N -0.622 120.682 121.223 0.135 0.000 1.988 55 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 55 L C 2.541 179.476 176.870 0.108 0.000 1.071 55 L CA 1.333 56.235 54.840 0.104 0.000 0.744 55 L CB -0.672 41.421 42.059 0.057 0.000 0.893 55 L HN 0.178 nan 8.230 nan 0.000 0.433 56 V N 0.082 120.033 119.914 0.062 0.000 2.250 56 V HA -0.397 3.723 4.120 -0.000 0.000 0.253 56 V C 2.657 178.744 176.094 -0.011 0.000 1.065 56 V CA 2.125 64.425 62.300 -0.000 0.000 1.039 56 V CB -0.763 30.952 31.823 -0.180 0.000 0.647 56 V HN 0.439 nan 8.190 nan 0.000 0.446 57 R N -1.601 118.894 120.500 -0.008 0.000 2.070 57 R HA -0.186 4.154 4.340 -0.000 0.000 0.233 57 R C 2.319 178.647 176.300 0.048 0.000 1.137 57 R CA 2.037 58.135 56.100 -0.003 0.000 0.945 57 R CB -0.618 29.686 30.300 0.006 0.000 0.845 57 R HN 0.498 nan 8.270 nan 0.000 0.430 58 Y N 0.435 120.725 120.300 -0.017 0.000 2.241 58 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 58 Y C 2.378 178.268 175.900 -0.017 0.000 1.166 58 Y CA 1.412 59.509 58.100 -0.006 0.000 1.203 58 Y CB 0.022 38.491 38.460 0.014 0.000 0.977 58 Y HN 0.046 nan 8.280 nan 0.000 0.529 59 M N -0.266 119.409 119.600 0.125 0.000 2.131 59 M HA -0.145 4.335 4.480 -0.000 0.000 0.253 59 M C 2.083 178.395 176.300 0.020 0.000 1.107 59 M CA 1.465 56.801 55.300 0.060 0.000 1.147 59 M CB -1.179 31.453 32.600 0.053 0.000 1.279 59 M HN 0.019 nan 8.290 nan 0.000 0.432 60 K N 0.212 120.614 120.400 0.004 0.000 2.184 60 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 60 K C 1.902 178.488 176.600 -0.024 0.000 1.048 60 K CA 1.944 58.220 56.287 -0.018 0.000 0.931 60 K CB -0.460 32.011 32.500 -0.049 0.000 0.718 60 K HN 0.400 nan 8.250 nan 0.000 0.465 61 A N 1.059 123.857 122.820 -0.036 0.000 1.873 61 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 61 A C 2.078 179.644 177.584 -0.030 0.000 1.186 61 A CA 1.696 53.702 52.037 -0.051 0.000 0.616 61 A CB -0.428 18.514 19.000 -0.097 0.000 0.823 61 A HN 0.382 nan 8.150 nan 0.000 0.442 62 E N -0.548 119.639 120.200 -0.021 0.000 2.106 62 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 62 E C 1.887 178.511 176.600 0.039 0.000 0.984 62 E CA 0.798 57.199 56.400 0.002 0.000 0.806 62 E CB -0.076 29.625 29.700 0.001 0.000 0.750 62 E HN 0.396 nan 8.360 nan 0.000 0.458 63 L N 1.076 122.322 121.223 0.039 0.000 2.017 63 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 63 L C 2.460 179.390 176.870 0.100 0.000 1.073 63 L CA 1.886 56.773 54.840 0.079 0.000 0.745 63 L CB -1.390 40.703 42.059 0.056 0.000 0.894 63 L HN 0.343 nan 8.230 nan 0.000 0.432 64 E N 0.111 120.336 120.200 0.041 0.000 2.058 64 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 64 E C 2.307 178.921 176.600 0.023 0.000 0.997 64 E CA 1.328 57.737 56.400 0.015 0.000 0.801 64 E CB -0.048 29.644 29.700 -0.014 0.000 0.746 64 E HN 0.241 nan 8.360 nan 0.000 0.450 65 L N 0.559 121.801 121.223 0.032 0.000 1.971 65 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 65 L C 2.279 179.190 176.870 0.069 0.000 1.072 65 L CA 2.408 57.269 54.840 0.034 0.000 0.758 65 L CB -1.120 40.959 42.059 0.034 0.000 0.889 65 L HN 0.342 nan 8.230 nan 0.000 0.433 66 Y N 0.044 120.334 120.300 -0.017 0.000 1.993 66 Y HA -0.387 4.163 4.550 -0.000 0.000 0.267 66 Y C 2.912 178.808 175.900 -0.006 0.000 1.155 66 Y CA 2.342 60.437 58.100 -0.010 0.000 1.105 66 Y CB -0.397 38.059 38.460 -0.006 0.000 0.960 66 Y HN 0.217 nan 8.280 nan 0.000 0.486 67 R N 0.797 121.247 120.500 -0.083 0.000 2.134 67 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 67 R C 2.103 178.309 176.300 -0.157 0.000 1.143 67 R CA 2.071 58.070 56.100 -0.167 0.000 0.957 67 R CB -1.078 29.205 30.300 -0.029 0.000 0.867 67 R HN 0.512 nan 8.270 nan 0.000 0.441 68 L N 1.176 122.345 121.223 -0.090 0.000 2.046 68 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 68 L C 2.508 179.327 176.870 -0.085 0.000 1.077 68 L CA 2.198 56.995 54.840 -0.073 0.000 0.747 68 L CB -0.982 41.051 42.059 -0.044 0.000 0.896 68 L HN 0.459 nan 8.230 nan 0.000 0.432 69 Q N -1.942 117.800 119.800 -0.097 0.000 2.339 69 Q HA -0.004 4.336 4.340 -0.000 0.000 0.205 69 Q C 1.725 177.644 176.000 -0.134 0.000 0.925 69 Q CA 0.155 55.906 55.803 -0.086 0.000 0.898 69 Q CB 0.015 28.726 28.738 -0.045 0.000 1.013 69 Q HN 0.247 nan 8.270 nan 0.000 0.504 70 R N 0.831 121.172 120.500 -0.265 0.000 2.290 70 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 70 R C 0.200 176.337 176.300 -0.272 0.000 0.913 70 R CA 0.156 56.053 56.100 -0.339 0.000 1.040 70 R CB 0.127 29.978 30.300 -0.749 0.000 0.992 70 R HN 0.302 nan 8.270 nan 0.000 0.500 71 R N -0.091 120.274 120.500 -0.224 0.000 3.758 71 R HA -0.139 4.201 4.340 -0.000 0.000 0.299 71 R C -0.432 175.800 176.300 -0.113 0.000 1.182 71 R CA 1.046 57.065 56.100 -0.135 0.000 0.809 71 R CB -2.154 28.096 30.300 -0.083 0.000 1.249 71 R HN 0.196 nan 8.270 nan 0.000 0.497 72 V N -3.411 116.395 119.914 -0.180 0.000 2.817 72 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 72 V C 0.044 176.124 176.094 -0.023 0.000 1.151 72 V CA -1.439 60.824 62.300 -0.062 0.000 0.929 72 V CB 2.093 33.903 31.823 -0.021 0.000 1.030 72 V HN 0.086 nan 8.190 nan 0.000 0.427 73 N N 2.582 121.359 118.700 0.127 0.000 2.267 73 N HA 0.319 5.059 4.740 -0.000 0.000 0.226 73 N C -0.201 175.529 175.510 0.367 0.000 1.314 73 N CA 0.160 53.343 53.050 0.222 0.000 0.887 73 N CB 0.249 38.911 38.487 0.291 0.000 1.120 73 N HN 0.968 nan 8.380 nan 0.000 0.440 74 M N 1.099 120.917 119.600 0.364 0.000 2.264 74 M HA 0.394 4.874 4.480 -0.000 0.000 0.352 74 M C -2.390 173.983 176.300 0.122 0.000 1.173 74 M CA -1.745 53.702 55.300 0.246 0.000 1.075 74 M CB 1.169 33.765 32.600 -0.007 0.000 1.621 74 M HN 0.266 nan 8.290 nan 0.000 0.457 75 P HA -0.085 nan 4.420 nan 0.000 0.263 75 P C 0.606 177.910 177.300 0.007 0.000 1.175 75 P CA -0.077 63.056 63.100 0.055 0.000 0.761 75 P CB 0.265 31.970 31.700 0.008 0.000 0.794 76 I N 2.456 123.073 120.570 0.077 0.000 2.423 76 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 76 I C 1.933 177.898 176.117 -0.254 0.000 1.151 76 I CA 1.715 63.044 61.300 0.047 0.000 1.421 76 I CB -0.880 37.301 38.000 0.302 0.000 1.079 76 I HN 0.579 nan 8.210 nan 0.000 0.431 77 E N 0.876 120.885 120.200 -0.319 0.000 2.051 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 77 E C 2.319 178.635 176.600 -0.472 0.000 0.979 77 E CA 1.003 57.037 56.400 -0.609 0.000 0.803 77 E CB 0.105 29.651 29.700 -0.257 0.000 0.761 77 E HN 0.378 nan 8.360 nan 0.000 0.451 78 A N 0.638 123.299 122.820 -0.266 0.000 2.024 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 78 A C 2.306 179.751 177.584 -0.231 0.000 1.164 78 A CA 1.261 53.166 52.037 -0.218 0.000 0.643 78 A CB -0.495 18.396 19.000 -0.182 0.000 0.806 78 A HN 0.224 nan 8.150 nan 0.000 0.451 79 V N -0.494 119.280 119.914 -0.233 0.000 2.358 79 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 79 V C 3.003 178.964 176.094 -0.223 0.000 1.047 79 V CA 1.841 64.033 62.300 -0.181 0.000 1.035 79 V CB -1.072 30.685 31.823 -0.109 0.000 0.658 79 V HN 0.601 nan 8.190 nan 0.000 0.452 80 A N -0.557 122.027 122.820 -0.392 0.000 1.929 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 80 A C 2.385 179.799 177.584 -0.284 0.000 1.176 80 A CA 2.216 54.007 52.037 -0.410 0.000 0.628 80 A CB -0.809 17.634 19.000 -0.928 0.000 0.816 80 A HN 0.474 nan 8.150 nan 0.000 0.444 81 T N 0.239 114.614 114.554 -0.297 0.000 2.777 81 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 81 T C 1.850 176.467 174.700 -0.139 0.000 1.040 81 T CA 1.462 63.453 62.100 -0.181 0.000 1.141 81 T CB -0.366 68.403 68.868 -0.165 0.000 0.868 81 T HN 0.326 nan 8.240 nan 0.000 0.444 82 L N 1.278 122.413 121.223 -0.146 0.000 1.989 82 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 82 L C 2.201 179.011 176.870 -0.101 0.000 1.071 82 L CA 1.649 56.422 54.840 -0.112 0.000 0.749 82 L CB -1.124 40.868 42.059 -0.111 0.000 0.890 82 L HN 0.253 nan 8.230 nan 0.000 0.431 83 L N -1.015 120.143 121.223 -0.109 0.000 2.042 83 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 83 L C 2.744 179.544 176.870 -0.117 0.000 1.076 83 L CA 1.745 56.520 54.840 -0.108 0.000 0.749 83 L CB -0.462 41.542 42.059 -0.092 0.000 0.893 83 L HN 0.619 nan 8.230 nan 0.000 0.432 84 S N 0.329 115.968 115.700 -0.102 0.000 2.392 84 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 84 S C 1.806 176.354 174.600 -0.087 0.000 1.041 84 S CA 2.106 60.257 58.200 -0.081 0.000 1.100 84 S CB -0.440 62.719 63.200 -0.068 0.000 1.029 84 S HN 0.531 nan 8.310 nan 0.000 0.424 85 N N 1.216 119.867 118.700 -0.083 0.000 2.060 85 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 85 N C 1.944 177.404 175.510 -0.084 0.000 1.028 85 N CA 1.939 54.945 53.050 -0.074 0.000 0.861 85 N CB -0.626 37.822 38.487 -0.065 0.000 1.029 85 N HN 0.544 nan 8.380 nan 0.000 0.428 86 M N 0.486 120.026 119.600 -0.100 0.000 2.108 86 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 86 M C 2.185 178.379 176.300 -0.177 0.000 1.066 86 M CA 1.322 56.548 55.300 -0.124 0.000 1.107 86 M CB -0.328 32.182 32.600 -0.150 0.000 1.356 86 M HN 0.094 nan 8.290 nan 0.000 0.406 87 L N -0.197 120.897 121.223 -0.214 0.000 2.093 87 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 87 L C 2.472 179.283 176.870 -0.098 0.000 1.085 87 L CA 0.920 55.625 54.840 -0.225 0.000 0.755 87 L CB -0.670 41.267 42.059 -0.203 0.000 0.904 87 L HN 0.451 nan 8.230 nan 0.000 0.435 88 N N 0.144 118.792 118.700 -0.086 0.000 2.250 88 N HA -0.170 4.570 4.740 -0.000 0.000 0.181 88 N C 1.693 177.150 175.510 -0.088 0.000 1.017 88 N CA 0.895 53.898 53.050 -0.078 0.000 0.866 88 N CB 0.095 38.537 38.487 -0.076 0.000 0.985 88 N HN 0.393 nan 8.380 nan 0.000 0.429 89 Q N 0.042 119.800 119.800 -0.070 0.000 2.449 89 Q HA -0.099 4.241 4.340 -0.000 0.000 0.214 89 Q C 0.512 176.485 176.000 -0.045 0.000 0.986 89 Q CA 1.006 56.774 55.803 -0.058 0.000 0.893 89 Q CB 0.122 28.838 28.738 -0.037 0.000 0.940 89 Q HN 0.388 nan 8.270 nan 0.000 0.477 90 V N -2.900 117.000 119.914 -0.023 0.000 2.886 90 V HA 0.163 4.283 4.120 -0.000 0.000 0.368 90 V C 0.610 176.729 176.094 0.041 0.000 1.313 90 V CA -0.571 61.742 62.300 0.021 0.000 1.491 90 V CB 0.336 32.218 31.823 0.097 0.000 1.345 90 V HN 0.156 nan 8.190 nan 0.000 0.646 91 K N -0.567 119.800 120.400 -0.055 0.000 2.365 91 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 91 K C 1.250 177.944 176.600 0.158 0.000 1.045 91 K CA 1.433 57.718 56.287 -0.005 0.000 0.962 91 K CB -0.293 32.147 32.500 -0.101 0.000 0.759 91 K HN 0.664 nan 8.250 nan 0.000 0.469 92 Y N -0.017 120.300 120.300 0.029 0.000 2.517 92 Y HA 0.187 4.737 4.550 -0.000 0.000 0.281 92 Y C 0.906 176.815 175.900 0.014 0.000 1.125 92 Y CA -0.527 57.584 58.100 0.018 0.000 1.283 92 Y CB 0.592 39.059 38.460 0.011 0.000 1.042 92 Y HN 0.037 nan 8.280 nan 0.000 0.547 93 M N 1.432 121.135 119.600 0.173 0.000 3.062 93 M HA 0.261 4.741 4.480 -0.000 0.000 0.270 93 M C -2.671 173.672 176.300 0.072 0.000 1.270 93 M CA -2.097 53.252 55.300 0.081 0.000 0.702 93 M CB -0.178 32.451 32.600 0.049 0.000 1.398 93 M HN -0.100 nan 8.290 nan 0.000 0.490 94 P HA 0.055 nan 4.420 nan 0.000 0.285 94 P C -1.117 176.286 177.300 0.171 0.000 1.282 94 P CA 0.215 63.441 63.100 0.209 0.000 0.778 94 P CB 0.554 32.349 31.700 0.159 0.000 1.222 95 Y N -1.033 119.265 120.300 -0.003 0.000 2.328 95 Y HA 0.233 4.783 4.550 -0.000 0.000 0.333 95 Y C 1.048 176.953 175.900 0.009 0.000 0.958 95 Y CA -0.927 57.169 58.100 -0.006 0.000 1.167 95 Y CB 1.131 39.580 38.460 -0.019 0.000 1.151 95 Y HN 0.053 nan 8.280 nan 0.000 0.470 96 M N 4.291 123.958 119.600 0.110 0.000 3.235 96 M HA 0.061 4.541 4.480 -0.000 0.000 0.184 96 M C 0.137 176.497 176.300 0.101 0.000 1.325 96 M CA 0.095 55.446 55.300 0.085 0.000 1.374 96 M CB -2.126 30.503 32.600 0.048 0.000 1.620 96 M HN 0.375 nan 8.290 nan 0.000 0.429 97 V N -1.217 118.777 119.914 0.134 0.000 3.234 97 V HA 0.784 4.904 4.120 -0.000 0.000 0.317 97 V C -0.543 175.601 176.094 0.083 0.000 1.147 97 V CA -0.820 61.548 62.300 0.115 0.000 1.037 97 V CB 2.432 34.338 31.823 0.137 0.000 1.148 97 V HN 0.489 nan 8.190 nan 0.000 0.455 98 Q N 1.268 121.112 119.800 0.073 0.000 2.605 98 Q HA 0.500 4.840 4.340 -0.000 0.000 0.228 98 Q C -2.168 173.870 176.000 0.064 0.000 0.805 98 Q CA -0.600 55.239 55.803 0.060 0.000 0.894 98 Q CB 1.343 30.116 28.738 0.057 0.000 1.469 98 Q HN 0.895 nan 8.270 nan 0.000 0.445 99 L N 0.991 122.250 121.223 0.060 0.000 2.313 99 L HA 0.759 5.099 4.340 -0.000 0.000 0.268 99 L C -0.884 176.032 176.870 0.078 0.000 1.010 99 L CA -0.965 53.917 54.840 0.070 0.000 0.814 99 L CB 0.845 42.947 42.059 0.072 0.000 1.304 99 L HN 0.463 nan 8.230 nan 0.000 0.441 100 L N 1.307 122.582 121.223 0.087 0.000 2.356 100 L HA 0.672 5.012 4.340 -0.000 0.000 0.277 100 L C -1.046 175.898 176.870 0.124 0.000 0.996 100 L CA -0.767 54.134 54.840 0.102 0.000 0.822 100 L CB 2.142 44.245 42.059 0.075 0.000 1.256 100 L HN 0.351 nan 8.230 nan 0.000 0.413 101 V N 2.368 122.379 119.914 0.163 0.000 2.313 101 V HA 0.666 4.786 4.120 -0.000 0.000 0.278 101 V C 0.446 176.676 176.094 0.226 0.000 1.017 101 V CA -0.397 62.003 62.300 0.166 0.000 0.823 101 V CB 1.250 33.137 31.823 0.107 0.000 1.010 101 V HN 0.861 nan 8.190 nan 0.000 0.443 102 G N 2.369 111.283 108.800 0.190 0.000 2.482 102 G HA2 0.877 4.837 3.960 -0.000 0.000 0.317 102 G HA3 0.877 4.837 3.960 -0.000 0.000 0.317 102 G C -0.291 174.725 174.900 0.193 0.000 1.241 102 G CA -0.220 44.995 45.100 0.192 0.000 0.967 102 G HN 1.154 nan 8.290 nan 0.000 0.482 103 G N -0.737 108.181 108.800 0.197 0.000 2.315 103 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 103 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 103 G C -1.787 173.210 174.900 0.162 0.000 1.300 103 G CA -0.800 44.416 45.100 0.194 0.000 0.843 103 G HN 0.779 nan 8.290 nan 0.000 0.527 104 I N 0.960 121.613 120.570 0.137 0.000 2.466 104 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 104 I C 0.101 176.230 176.117 0.020 0.000 1.026 104 I CA -0.720 60.599 61.300 0.030 0.000 1.078 104 I CB 2.276 40.240 38.000 -0.059 0.000 1.249 104 I HN 0.806 nan 8.210 nan 0.000 0.429 105 D N 1.642 122.074 120.400 0.053 0.000 3.161 105 D HA -0.018 4.622 4.640 -0.000 0.000 0.287 105 D C 1.326 177.622 176.300 -0.005 0.000 1.343 105 D CA 0.765 54.801 54.000 0.060 0.000 1.070 105 D CB 0.113 41.011 40.800 0.162 0.000 1.188 105 D HN 0.508 nan 8.370 nan 0.000 0.409 106 T N -2.945 111.626 114.554 0.029 0.000 2.954 106 T HA 0.654 5.004 4.350 -0.000 0.000 0.252 106 T C 0.526 175.194 174.700 -0.052 0.000 0.983 106 T CA 0.129 62.229 62.100 0.001 0.000 0.941 106 T CB 0.482 69.381 68.868 0.052 0.000 1.141 106 T HN 0.432 nan 8.240 nan 0.000 0.500 107 A N 1.978 124.721 122.820 -0.127 0.000 2.587 107 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 107 A C -3.186 174.095 177.584 -0.504 0.000 1.087 107 A CA -1.936 49.932 52.037 -0.282 0.000 0.692 107 A CB 1.228 20.062 19.000 -0.276 0.000 1.291 107 A HN 0.076 nan 8.150 nan 0.000 0.407 108 P HA 0.303 nan 4.420 nan 0.000 0.281 108 P C -1.049 176.060 177.300 -0.318 0.000 1.286 108 P CA 0.574 63.523 63.100 -0.252 0.000 0.772 108 P CB 0.374 32.002 31.700 -0.119 0.000 0.862 109 H N 1.200 120.317 119.070 0.078 0.000 2.710 109 H HA 0.611 5.167 4.556 -0.000 0.000 0.361 109 H C -0.423 174.963 175.328 0.097 0.000 1.175 109 H CA -0.992 55.112 56.048 0.092 0.000 1.206 109 H CB 2.351 32.268 29.762 0.258 0.000 1.750 109 H HN 0.112 nan 8.280 nan 0.000 0.553 110 V N 2.579 122.584 119.914 0.152 0.000 2.653 110 V HA 0.195 4.315 4.120 -0.000 0.000 0.298 110 V C -1.293 174.771 176.094 -0.051 0.000 1.097 110 V CA -0.597 61.766 62.300 0.105 0.000 0.908 110 V CB 1.407 33.247 31.823 0.029 0.000 1.024 110 V HN 0.472 nan 8.190 nan 0.000 0.435 111 F N 2.142 122.128 119.950 0.061 0.000 2.495 111 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 111 F C 0.509 176.332 175.800 0.038 0.000 1.103 111 F CA -0.513 57.511 58.000 0.040 0.000 0.949 111 F CB 2.325 41.338 39.000 0.021 0.000 1.142 111 F HN 0.386 nan 8.300 nan 0.000 0.457 112 S N 4.523 120.335 115.700 0.186 0.000 2.474 112 S HA 0.733 5.203 4.470 -0.000 0.000 0.321 112 S C -0.819 173.856 174.600 0.124 0.000 1.080 112 S CA -0.442 57.834 58.200 0.127 0.000 1.106 112 S CB -0.074 63.180 63.200 0.090 0.000 0.984 112 S HN 0.475 nan 8.310 nan 0.000 0.464 113 I N 4.334 124.964 120.570 0.099 0.000 2.474 113 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 113 I C -0.500 175.641 176.117 0.040 0.000 1.005 113 I CA -0.975 60.363 61.300 0.063 0.000 1.113 113 I CB 1.965 39.987 38.000 0.037 0.000 1.289 113 I HN 0.585 nan 8.210 nan 0.000 0.436 114 D N 4.572 124.989 120.400 0.029 0.000 2.440 114 D HA 0.396 5.036 4.640 -0.000 0.000 0.258 114 D C 0.879 177.188 176.300 0.015 0.000 1.092 114 D CA -0.817 53.199 54.000 0.026 0.000 1.016 114 D CB 1.139 41.955 40.800 0.027 0.000 1.141 114 D HN 0.507 nan 8.370 nan 0.000 0.552 115 A N -0.396 122.443 122.820 0.031 0.000 2.186 115 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 115 A C 1.910 179.513 177.584 0.032 0.000 1.159 115 A CA 1.838 53.901 52.037 0.044 0.000 0.680 115 A CB -1.109 17.935 19.000 0.073 0.000 0.787 115 A HN 0.641 nan 8.150 nan 0.000 0.467 116 A N -2.164 120.667 122.820 0.018 0.000 1.984 116 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 116 A C 1.913 179.485 177.584 -0.020 0.000 1.173 116 A CA 1.430 53.471 52.037 0.007 0.000 0.673 116 A CB -0.416 18.592 19.000 0.014 0.000 0.830 116 A HN 1.737 nan 8.150 nan 0.000 0.453 117 G N -2.258 106.527 108.800 -0.025 0.000 2.192 117 G HA2 0.024 3.984 3.960 -0.000 0.000 0.193 117 G HA3 0.024 3.984 3.960 -0.000 0.000 0.193 117 G C 0.639 175.527 174.900 -0.020 0.000 0.999 117 G CA 0.059 45.134 45.100 -0.042 0.000 0.659 117 G HN 1.332 nan 8.290 nan 0.000 0.503 118 G N 1.076 109.875 108.800 -0.001 0.000 2.372 118 G HA2 0.563 4.523 3.960 -0.000 0.000 0.286 118 G HA3 0.563 4.523 3.960 -0.000 0.000 0.286 118 G C 0.413 175.338 174.900 0.042 0.000 1.153 118 G CA 0.992 46.102 45.100 0.017 0.000 0.985 118 G HN 1.504 nan 8.290 nan 0.000 0.429 119 S N 1.376 117.116 115.700 0.067 0.000 2.437 119 S HA 0.667 5.137 4.470 -0.000 0.000 0.305 119 S C -0.488 174.237 174.600 0.208 0.000 1.109 119 S CA -0.755 57.533 58.200 0.146 0.000 1.099 119 S CB 2.036 65.320 63.200 0.141 0.000 1.004 119 S HN 0.396 nan 8.310 nan 0.000 0.475 120 V N 3.295 123.312 119.914 0.173 0.000 2.540 120 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 120 V C 0.044 176.078 176.094 -0.100 0.000 1.035 120 V CA -0.775 61.567 62.300 0.070 0.000 0.873 120 V CB 1.593 33.431 31.823 0.026 0.000 0.992 120 V HN 1.029 nan 8.190 nan 0.000 0.428 121 E N 2.999 122.976 120.200 -0.371 0.000 2.331 121 E HA 0.461 4.811 4.350 -0.000 0.000 0.272 121 E C -1.076 175.342 176.600 -0.302 0.000 1.036 121 E CA -0.156 55.800 56.400 -0.740 0.000 0.864 121 E CB 1.375 30.415 29.700 -1.099 0.000 1.035 121 E HN 0.792 nan 8.360 nan 0.000 0.408 122 D N 1.901 122.167 120.400 -0.223 0.000 2.812 122 D HA 0.270 4.910 4.640 -0.000 0.000 0.318 122 D C 0.685 176.948 176.300 -0.062 0.000 1.234 122 D CA -0.563 53.393 54.000 -0.072 0.000 0.989 122 D CB 0.864 41.681 40.800 0.028 0.000 1.442 122 D HN 0.448 nan 8.370 nan 0.000 0.537 123 I N -0.154 120.395 120.570 -0.034 0.000 2.235 123 I HA 0.015 4.185 4.170 -0.000 0.000 0.241 123 I C 0.124 176.125 176.117 -0.193 0.000 1.085 123 I CA 0.711 61.910 61.300 -0.168 0.000 1.378 123 I CB -0.187 37.595 38.000 -0.364 0.000 1.076 123 I HN 0.312 nan 8.210 nan 0.000 0.415 124 Y N 0.299 120.444 120.300 -0.259 0.000 2.609 124 Y HA 0.856 5.406 4.550 -0.000 0.000 0.342 124 Y C -0.826 174.967 175.900 -0.178 0.000 1.058 124 Y CA -3.584 54.337 58.100 -0.297 0.000 1.055 124 Y CB 0.763 38.934 38.460 -0.481 0.000 1.292 124 Y HN -0.047 nan 8.280 nan 0.000 0.476 125 A N 0.904 123.671 122.820 -0.088 0.000 2.491 125 A HA 0.592 4.912 4.320 -0.000 0.000 0.293 125 A C -1.431 176.001 177.584 -0.255 0.000 1.047 125 A CA -0.456 51.513 52.037 -0.112 0.000 0.735 125 A CB 1.402 20.426 19.000 0.041 0.000 1.281 125 A HN 0.858 nan 8.150 nan 0.000 0.398 126 S N 1.738 117.181 115.700 -0.428 0.000 2.498 126 S HA 0.655 5.125 4.470 -0.000 0.000 0.324 126 S C 0.119 174.722 174.600 0.005 0.000 1.071 126 S CA 0.195 58.215 58.200 -0.301 0.000 1.113 126 S CB 0.200 63.041 63.200 -0.599 0.000 0.976 126 S HN 1.393 nan 8.310 nan 0.000 0.462 127 T N 1.635 116.194 114.554 0.009 0.000 2.829 127 T HA 0.848 5.198 4.350 -0.000 0.000 0.282 127 T C 0.377 175.101 174.700 0.041 0.000 0.990 127 T CA -0.131 61.998 62.100 0.049 0.000 1.028 127 T CB 1.051 69.947 68.868 0.047 0.000 0.951 127 T HN 1.254 nan 8.240 nan 0.000 0.460 128 G N 1.436 110.268 108.800 0.052 0.000 2.375 128 G HA2 0.190 4.150 3.960 -0.000 0.000 0.663 128 G HA3 0.190 4.150 3.960 -0.000 0.000 0.663 128 G C 0.488 175.425 174.900 0.062 0.000 1.391 128 G CA -0.037 45.095 45.100 0.053 0.000 0.949 128 G HN 1.423 nan 8.290 nan 0.000 0.646 129 S N -0.883 114.857 115.700 0.068 0.000 2.440 129 S HA 0.060 4.530 4.470 -0.000 0.000 0.240 129 S C 1.917 176.598 174.600 0.134 0.000 1.014 129 S CA 2.121 60.369 58.200 0.081 0.000 0.980 129 S CB 0.055 63.304 63.200 0.082 0.000 0.775 129 S HN 2.129 nan 8.310 nan 0.000 0.499 130 G N 0.744 109.644 108.800 0.167 0.000 3.690 130 G HA2 0.348 4.308 3.960 -0.000 0.000 0.283 130 G HA3 0.348 4.308 3.960 -0.000 0.000 0.283 130 G C 1.005 176.065 174.900 0.267 0.000 1.057 130 G CA 0.249 45.555 45.100 0.343 0.000 0.821 130 G HN 0.597 nan 8.290 nan 0.000 0.526 131 S N 0.895 116.660 115.700 0.108 0.000 2.428 131 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 131 S C -0.238 174.414 174.600 0.087 0.000 1.014 131 S CA 0.451 58.700 58.200 0.081 0.000 0.957 131 S CB -0.556 62.709 63.200 0.108 0.000 0.784 131 S HN 0.193 nan 8.310 nan 0.000 0.499 132 P HA 0.020 nan 4.420 nan 0.000 0.220 132 P C 0.662 177.802 177.300 -0.265 0.000 1.148 132 P CA 0.862 63.813 63.100 -0.250 0.000 0.803 132 P CB -0.160 31.226 31.700 -0.524 0.000 0.782 133 F N -1.416 118.563 119.950 0.048 0.000 2.179 133 F HA -0.072 4.455 4.527 -0.000 0.000 0.292 133 F C 2.322 178.127 175.800 0.007 0.000 1.089 133 F CA 0.788 58.802 58.000 0.024 0.000 1.295 133 F CB -1.659 37.346 39.000 0.010 0.000 1.041 133 F HN -0.327 nan 8.300 nan 0.000 0.487 134 V N -1.093 118.910 119.914 0.149 0.000 2.469 134 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 134 V C 1.867 177.892 176.094 -0.115 0.000 1.064 134 V CA 1.690 63.982 62.300 -0.014 0.000 1.066 134 V CB -0.917 30.836 31.823 -0.116 0.000 0.667 134 V HN 0.320 nan 8.190 nan 0.000 0.461 135 Y N 0.970 121.203 120.300 -0.112 0.000 2.561 135 Y HA 0.133 4.683 4.550 -0.000 0.000 0.291 135 Y C 2.228 178.062 175.900 -0.110 0.000 1.141 135 Y CA 0.764 58.745 58.100 -0.198 0.000 1.303 135 Y CB -0.462 37.869 38.460 -0.216 0.000 1.015 135 Y HN 0.245 nan 8.280 nan 0.000 0.547 136 G N -1.174 107.685 108.800 0.098 0.000 2.437 136 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.212 136 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.212 136 G C 1.695 176.649 174.900 0.092 0.000 1.174 136 G CA 0.851 46.005 45.100 0.090 0.000 0.811 136 G HN 0.183 nan 8.290 nan 0.000 0.537 137 V N 1.499 121.467 119.914 0.089 0.000 2.237 137 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 137 V C 2.900 179.058 176.094 0.106 0.000 1.046 137 V CA 1.542 63.893 62.300 0.085 0.000 1.007 137 V CB -0.778 31.087 31.823 0.070 0.000 0.638 137 V HN 0.298 nan 8.190 nan 0.000 0.445 138 L N -0.182 121.099 121.223 0.098 0.000 2.081 138 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 138 L C 2.330 179.401 176.870 0.336 0.000 1.080 138 L CA 1.341 56.313 54.840 0.219 0.000 0.754 138 L CB -0.587 41.520 42.059 0.079 0.000 0.893 138 L HN 0.372 nan 8.230 nan 0.000 0.433 139 E N -0.781 119.552 120.200 0.221 0.000 2.438 139 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 139 E C 1.102 177.800 176.600 0.165 0.000 1.110 139 E CA 0.276 56.812 56.400 0.227 0.000 0.893 139 E CB 0.288 30.081 29.700 0.154 0.000 0.990 139 E HN 0.227 nan 8.360 nan 0.000 0.490 140 S N -0.851 114.943 115.700 0.156 0.000 3.004 140 S HA 0.154 4.624 4.470 -0.000 0.000 0.244 140 S C 0.589 175.249 174.600 0.100 0.000 0.870 140 S CA -0.258 58.007 58.200 0.108 0.000 1.267 140 S CB 0.219 63.469 63.200 0.082 0.000 1.208 140 S HN 0.128 nan 8.310 nan 0.000 0.624 141 Q N -0.506 119.377 119.800 0.137 0.000 1.892 141 Q HA 0.195 4.535 4.340 -0.000 0.000 0.200 141 Q C -0.915 175.164 176.000 0.132 0.000 0.726 141 Q CA -0.219 55.651 55.803 0.110 0.000 0.853 141 Q CB 0.931 29.729 28.738 0.100 0.000 1.211 141 Q HN 0.596 nan 8.270 nan 0.000 0.420 142 Y N 1.271 121.613 120.300 0.070 0.000 2.299 142 Y HA 0.526 5.076 4.550 -0.000 0.000 0.326 142 Y C -0.654 175.225 175.900 -0.035 0.000 1.164 142 Y CA 0.039 58.151 58.100 0.019 0.000 1.234 142 Y CB 1.593 40.066 38.460 0.021 0.000 1.219 142 Y HN -0.180 nan 8.280 nan 0.000 0.497 143 S N 4.027 119.123 115.700 -1.007 0.000 2.614 143 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 143 S C 0.195 174.222 174.600 -0.955 0.000 1.161 143 S CA -0.678 57.060 58.200 -0.770 0.000 0.969 143 S CB 0.970 63.963 63.200 -0.345 0.000 1.059 143 S HN 0.901 nan 8.310 nan 0.000 0.482 144 E N 2.926 122.720 120.200 -0.677 0.000 2.147 144 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 144 E C 1.472 177.925 176.600 -0.244 0.000 1.005 144 E CA 1.695 57.875 56.400 -0.366 0.000 0.810 144 E CB -0.031 29.574 29.700 -0.159 0.000 0.736 144 E HN 0.596 nan 8.360 nan 0.000 0.460 145 K N 0.459 120.728 120.400 -0.218 0.000 2.002 145 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 145 K C 0.872 177.395 176.600 -0.129 0.000 1.048 145 K CA 0.541 56.744 56.287 -0.141 0.000 0.930 145 K CB -0.337 32.092 32.500 -0.117 0.000 0.714 145 K HN 0.103 nan 8.250 nan 0.000 0.438 146 M N 2.111 121.613 119.600 -0.163 0.000 2.053 146 M HA -0.176 4.304 4.480 -0.000 0.000 0.413 146 M C 0.644 176.904 176.300 -0.066 0.000 0.959 146 M CA 0.776 56.007 55.300 -0.116 0.000 0.660 146 M CB -0.623 31.894 32.600 -0.139 0.000 1.712 146 M HN 0.376 nan 8.290 nan 0.000 0.524 147 T N -0.447 114.080 114.554 -0.045 0.000 2.849 147 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 147 T C 1.115 175.805 174.700 -0.018 0.000 1.004 147 T CA -0.960 61.122 62.100 -0.030 0.000 1.021 147 T CB 1.079 69.933 68.868 -0.024 0.000 1.013 147 T HN 0.446 nan 8.240 nan 0.000 0.527 148 V N 1.352 121.257 119.914 -0.015 0.000 2.453 148 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 148 V C 2.303 178.392 176.094 -0.007 0.000 1.068 148 V CA 2.115 64.409 62.300 -0.010 0.000 1.070 148 V CB -0.706 31.111 31.823 -0.011 0.000 0.664 148 V HN 0.882 nan 8.190 nan 0.000 0.461 149 D N -0.731 119.665 120.400 -0.008 0.000 2.240 149 D HA -0.055 4.585 4.640 -0.000 0.000 0.206 149 D C 2.153 178.451 176.300 -0.003 0.000 0.963 149 D CA 0.580 54.576 54.000 -0.006 0.000 0.863 149 D CB 0.043 40.839 40.800 -0.007 0.000 0.973 149 D HN 0.530 nan 8.370 nan 0.000 0.501 150 E N 0.690 120.886 120.200 -0.006 0.000 2.204 150 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 150 E C 2.026 178.632 176.600 0.010 0.000 0.990 150 E CA 0.722 57.119 56.400 -0.005 0.000 0.821 150 E CB -0.002 29.688 29.700 -0.018 0.000 0.750 150 E HN 0.211 nan 8.360 nan 0.000 0.477 151 G N 0.892 109.701 108.800 0.015 0.000 2.434 151 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 151 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 151 G C 1.666 176.584 174.900 0.029 0.000 1.202 151 G CA 0.345 45.469 45.100 0.040 0.000 0.788 151 G HN 0.147 nan 8.290 nan 0.000 0.539 152 V N 1.055 120.975 119.914 0.010 0.000 2.660 152 V HA -0.177 3.943 4.120 -0.000 0.000 0.257 152 V C 2.368 178.465 176.094 0.005 0.000 1.088 152 V CA 2.174 64.474 62.300 0.001 0.000 1.106 152 V CB -0.255 31.563 31.823 -0.007 0.000 0.686 152 V HN 0.370 nan 8.190 nan 0.000 0.481 153 D N -0.885 119.521 120.400 0.010 0.000 2.202 153 D HA -0.061 4.579 4.640 -0.000 0.000 0.214 153 D C 1.991 178.303 176.300 0.020 0.000 0.967 153 D CA 0.990 54.996 54.000 0.010 0.000 0.871 153 D CB 0.074 40.879 40.800 0.008 0.000 1.020 153 D HN 0.369 nan 8.370 nan 0.000 0.474 154 L N 1.826 123.069 121.223 0.034 0.000 1.978 154 L HA -0.223 4.117 4.340 -0.000 0.000 0.218 154 L C 2.608 179.505 176.870 0.045 0.000 1.075 154 L CA 1.861 56.734 54.840 0.054 0.000 0.767 154 L CB -0.939 41.178 42.059 0.097 0.000 0.890 154 L HN 0.022 nan 8.230 nan 0.000 0.434 155 V N -1.673 118.263 119.914 0.037 0.000 2.278 155 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 155 V C 2.402 178.498 176.094 0.003 0.000 1.062 155 V CA 2.358 64.666 62.300 0.014 0.000 1.038 155 V CB -1.112 30.712 31.823 0.000 0.000 0.646 155 V HN 0.526 nan 8.190 nan 0.000 0.447 156 I N 0.204 120.776 120.570 0.003 0.000 2.142 156 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 156 I C 3.086 179.203 176.117 0.001 0.000 1.078 156 I CA 2.146 63.445 61.300 -0.002 0.000 1.343 156 I CB -0.513 37.485 38.000 -0.002 0.000 1.046 156 I HN 0.235 nan 8.210 nan 0.000 0.405 157 R N 0.830 121.335 120.500 0.009 0.000 2.185 157 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 157 R C 2.274 178.582 176.300 0.012 0.000 1.159 157 R CA 1.485 57.592 56.100 0.011 0.000 0.988 157 R CB -0.487 29.826 30.300 0.021 0.000 0.871 157 R HN 0.443 nan 8.270 nan 0.000 0.458 158 A N 1.316 124.145 122.820 0.014 0.000 1.832 158 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 158 A C 2.049 179.638 177.584 0.009 0.000 1.242 158 A CA 0.854 52.900 52.037 0.015 0.000 0.603 158 A CB -0.507 18.494 19.000 0.001 0.000 0.902 158 A HN 0.160 nan 8.150 nan 0.000 0.455 159 I N 0.954 121.522 120.570 -0.002 0.000 2.761 159 I HA -0.230 3.940 4.170 -0.000 0.000 0.266 159 I C 1.936 178.042 176.117 -0.017 0.000 1.239 159 I CA 1.182 62.478 61.300 -0.006 0.000 1.451 159 I CB -0.230 37.762 38.000 -0.012 0.000 1.096 159 I HN 0.212 nan 8.210 nan 0.000 0.465 160 S N 0.235 115.925 115.700 -0.018 0.000 2.478 160 S HA 0.161 4.631 4.470 -0.000 0.000 0.222 160 S C 2.089 176.661 174.600 -0.046 0.000 1.008 160 S CA 0.747 58.930 58.200 -0.028 0.000 0.928 160 S CB 0.262 63.451 63.200 -0.019 0.000 0.781 160 S HN 0.544 nan 8.310 nan 0.000 0.518 161 A N 1.320 124.114 122.820 -0.043 0.000 1.997 161 A HA 0.557 4.877 4.320 -0.000 0.000 0.212 161 A C 2.217 179.706 177.584 -0.159 0.000 1.178 161 A CA 0.919 52.913 52.037 -0.072 0.000 0.698 161 A CB -0.764 18.223 19.000 -0.022 0.000 0.842 161 A HN 0.425 nan 8.150 nan 0.000 0.458 162 A N 0.649 123.409 122.820 -0.100 0.000 1.877 162 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 162 A C 1.960 179.411 177.584 -0.223 0.000 1.186 162 A CA 1.829 53.781 52.037 -0.141 0.000 0.620 162 A CB -0.487 18.547 19.000 0.057 0.000 0.822 162 A HN 0.468 nan 8.150 nan 0.000 0.443 163 K N -0.467 119.859 120.400 -0.122 0.000 2.519 163 K HA -0.081 4.239 4.320 -0.000 0.000 0.196 163 K C 1.419 177.934 176.600 -0.141 0.000 1.041 163 K CA 0.832 57.057 56.287 -0.104 0.000 0.954 163 K CB 0.046 32.509 32.500 -0.062 0.000 0.774 163 K HN 0.398 nan 8.250 nan 0.000 0.480 164 Q N -0.459 119.217 119.800 -0.206 0.000 2.356 164 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 164 Q C 1.150 176.988 176.000 -0.269 0.000 0.901 164 Q CA 0.498 56.183 55.803 -0.197 0.000 0.938 164 Q CB 0.872 29.513 28.738 -0.162 0.000 1.081 164 Q HN 0.181 nan 8.270 nan 0.000 0.517 165 R N -0.725 119.505 120.500 -0.451 0.000 2.573 165 R HA 0.116 4.456 4.340 -0.000 0.000 0.224 165 R C -0.146 175.976 176.300 -0.297 0.000 0.904 165 R CA 0.033 55.839 56.100 -0.490 0.000 0.995 165 R CB 0.198 29.894 30.300 -1.006 0.000 1.430 165 R HN 0.056 nan 8.270 nan 0.000 0.631 166 D N 1.933 122.165 120.400 -0.280 0.000 2.422 166 D HA 0.020 4.660 4.640 -0.000 0.000 0.227 166 D C 1.029 177.327 176.300 -0.004 0.000 1.190 166 D CA 0.032 54.038 54.000 0.009 0.000 0.905 166 D CB 0.896 41.773 40.800 0.127 0.000 1.034 166 D HN 0.072 nan 8.370 nan 0.000 0.507 167 S N 2.350 118.057 115.700 0.011 0.000 2.488 167 S HA -0.239 4.231 4.470 -0.000 0.000 0.246 167 S C 1.715 176.321 174.600 0.010 0.000 0.992 167 S CA 0.761 58.963 58.200 0.003 0.000 0.963 167 S CB -0.105 63.104 63.200 0.014 0.000 0.754 167 S HN 0.447 nan 8.310 nan 0.000 0.519 168 A N 0.286 123.124 122.820 0.029 0.000 2.169 168 A HA 0.510 4.830 4.320 -0.000 0.000 0.210 168 A C 1.076 178.675 177.584 0.025 0.000 1.168 168 A CA -0.098 51.958 52.037 0.032 0.000 0.813 168 A CB 0.146 19.175 19.000 0.049 0.000 0.861 168 A HN 0.420 nan 8.150 nan 0.000 0.481 169 S N -0.956 114.755 115.700 0.019 0.000 2.549 169 S HA 0.730 5.200 4.470 -0.000 0.000 0.297 169 S C 0.175 174.770 174.600 -0.008 0.000 1.115 169 S CA 0.054 58.261 58.200 0.012 0.000 1.059 169 S CB 1.699 64.911 63.200 0.021 0.000 1.046 169 S HN 0.967 nan 8.310 nan 0.000 0.506 170 G N -0.114 108.682 108.800 -0.007 0.000 2.341 170 G HA2 0.634 4.594 3.960 -0.000 0.000 0.299 170 G HA3 0.634 4.594 3.960 -0.000 0.000 0.299 170 G C -0.204 174.691 174.900 -0.008 0.000 1.274 170 G CA 0.398 45.489 45.100 -0.015 0.000 0.853 170 G HN 1.450 nan 8.290 nan 0.000 0.493 171 G N -1.047 107.747 108.800 -0.010 0.000 2.527 171 G HA2 0.269 4.229 3.960 -0.000 0.000 0.227 171 G HA3 0.269 4.229 3.960 -0.000 0.000 0.227 171 G C 0.403 175.299 174.900 -0.006 0.000 1.291 171 G CA 0.895 45.992 45.100 -0.004 0.000 0.904 171 G HN 1.877 nan 8.290 nan 0.000 0.577 172 M N -0.278 119.320 119.600 -0.003 0.000 1.801 172 M HA 0.745 5.225 4.480 -0.000 0.000 0.198 172 M C 0.544 176.838 176.300 -0.009 0.000 1.248 172 M CA 0.186 55.483 55.300 -0.005 0.000 0.893 172 M CB 0.169 32.768 32.600 -0.001 0.000 1.199 172 M HN 0.587 nan 8.290 nan 0.000 0.482 173 I N 1.425 121.989 120.570 -0.010 0.000 2.719 173 I HA 0.189 4.359 4.170 -0.000 0.000 0.275 173 I C -1.127 174.980 176.117 -0.016 0.000 1.228 173 I CA -0.673 60.618 61.300 -0.015 0.000 1.035 173 I CB 0.745 38.736 38.000 -0.014 0.000 1.286 173 I HN 0.448 nan 8.210 nan 0.000 0.531 174 D N 4.382 124.770 120.400 -0.020 0.000 2.458 174 D HA 0.270 4.910 4.640 -0.000 0.000 0.243 174 D C -0.361 175.922 176.300 -0.028 0.000 1.146 174 D CA 0.636 54.624 54.000 -0.020 0.000 0.877 174 D CB 1.812 42.594 40.800 -0.029 0.000 1.176 174 D HN 0.056 nan 8.370 nan 0.000 0.461 175 V N 1.217 121.116 119.914 -0.026 0.000 3.007 175 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 175 V C -0.029 176.027 176.094 -0.065 0.000 1.120 175 V CA -0.807 61.467 62.300 -0.043 0.000 0.980 175 V CB 1.918 33.720 31.823 -0.035 0.000 1.033 175 V HN 0.698 nan 8.190 nan 0.000 0.429 176 A N 2.313 125.059 122.820 -0.123 0.000 2.569 176 A HA 0.998 5.318 4.320 -0.000 0.000 0.290 176 A C -1.647 175.792 177.584 -0.241 0.000 1.136 176 A CA -0.696 51.197 52.037 -0.241 0.000 0.710 176 A CB 2.318 21.019 19.000 -0.498 0.000 1.303 176 A HN 0.937 nan 8.150 nan 0.000 0.413 177 V N 1.034 120.778 119.914 -0.284 0.000 2.655 177 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 177 V C -0.976 175.026 176.094 -0.152 0.000 1.082 177 V CA -0.079 62.117 62.300 -0.173 0.000 0.899 177 V CB 1.638 33.410 31.823 -0.085 0.000 1.014 177 V HN 0.734 nan 8.190 nan 0.000 0.429 178 I N 4.191 124.703 120.570 -0.096 0.000 2.304 178 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 178 I C 0.064 176.198 176.117 0.027 0.000 1.018 178 I CA 0.171 61.476 61.300 0.008 0.000 1.260 178 I CB 1.619 39.660 38.000 0.068 0.000 1.390 178 I HN 0.608 nan 8.210 nan 0.000 0.475 179 T N 5.210 119.796 114.554 0.054 0.000 2.841 179 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 179 T C 0.839 175.549 174.700 0.017 0.000 1.000 179 T CA -0.720 61.393 62.100 0.022 0.000 0.977 179 T CB 2.254 71.135 68.868 0.022 0.000 0.979 179 T HN 0.459 nan 8.240 nan 0.000 0.446 180 R N 2.415 122.878 120.500 -0.061 0.000 2.170 180 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 180 R C 1.974 178.228 176.300 -0.077 0.000 1.145 180 R CA 1.700 57.701 56.100 -0.165 0.000 0.984 180 R CB -0.287 29.920 30.300 -0.155 0.000 0.869 180 R HN 0.690 nan 8.270 nan 0.000 0.455 181 K N -0.580 119.819 120.400 -0.001 0.000 2.021 181 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 181 K C 0.619 177.277 176.600 0.097 0.000 1.047 181 K CA 1.619 57.929 56.287 0.039 0.000 0.943 181 K CB 0.052 32.565 32.500 0.022 0.000 0.725 181 K HN 0.164 nan 8.250 nan 0.000 0.439 182 D N 0.310 120.770 120.400 0.099 0.000 2.349 182 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 182 D C 0.848 177.253 176.300 0.175 0.000 1.063 182 D CA 0.750 54.818 54.000 0.113 0.000 0.847 182 D CB 0.578 41.421 40.800 0.071 0.000 0.933 182 D HN 0.497 nan 8.370 nan 0.000 0.513 183 G N 1.432 110.400 108.800 0.280 0.000 2.682 183 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 183 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 183 G C -0.294 174.765 174.900 0.266 0.000 1.333 183 G CA -0.399 44.950 45.100 0.415 0.000 0.904 183 G HN 0.298 nan 8.290 nan 0.000 0.569 184 Y N -0.280 120.094 120.300 0.124 0.000 2.717 184 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 184 Y C 0.557 176.488 175.900 0.052 0.000 1.217 184 Y CA 0.597 58.744 58.100 0.078 0.000 1.506 184 Y CB 0.410 38.900 38.460 0.050 0.000 1.268 184 Y HN 0.666 nan 8.280 nan 0.000 0.561 185 V N 7.516 127.446 119.914 0.028 0.000 2.610 185 V HA 0.147 4.267 4.120 -0.000 0.000 0.288 185 V C -0.543 175.531 176.094 -0.033 0.000 1.055 185 V CA -1.086 61.268 62.300 0.090 0.000 0.902 185 V CB 1.426 33.279 31.823 0.049 0.000 1.030 185 V HN 0.760 nan 8.190 nan 0.000 0.448 186 Q N 3.963 123.829 119.800 0.110 0.000 2.293 186 Q HA 0.605 4.945 4.340 -0.000 0.000 0.251 186 Q C -0.778 175.244 176.000 0.037 0.000 0.930 186 Q CA -0.512 55.329 55.803 0.064 0.000 0.893 186 Q CB 1.254 30.107 28.738 0.191 0.000 1.215 186 Q HN 0.713 nan 8.270 nan 0.000 0.425 187 L N 4.210 125.437 121.223 0.006 0.000 2.418 187 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 187 L C -2.029 174.852 176.870 0.018 0.000 1.143 187 L CA -2.189 52.655 54.840 0.007 0.000 0.809 187 L CB 0.084 42.139 42.059 -0.007 0.000 1.124 187 L HN 0.550 nan 8.230 nan 0.000 0.456 188 P HA 0.159 nan 4.420 nan 0.000 0.278 188 P C 0.458 177.765 177.300 0.012 0.000 1.238 188 P CA -0.351 62.760 63.100 0.017 0.000 0.794 188 P CB 0.889 32.598 31.700 0.015 0.000 0.955 189 T N 0.771 115.333 114.554 0.013 0.000 2.635 189 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 189 T C 1.348 176.051 174.700 0.005 0.000 1.040 189 T CA 2.100 64.206 62.100 0.008 0.000 1.156 189 T CB -0.915 67.959 68.868 0.009 0.000 0.863 189 T HN 0.647 nan 8.240 nan 0.000 0.430 190 D N 1.403 121.807 120.400 0.006 0.000 2.133 190 D HA -0.270 4.370 4.640 -0.000 0.000 0.192 190 D C 2.093 178.394 176.300 0.003 0.000 1.001 190 D CA 1.688 55.690 54.000 0.004 0.000 0.844 190 D CB -0.798 40.005 40.800 0.005 0.000 0.944 190 D HN 0.486 nan 8.370 nan 0.000 0.447 191 Q N -0.038 119.764 119.800 0.004 0.000 2.181 191 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 191 Q C 2.390 178.390 176.000 -0.000 0.000 0.980 191 Q CA 1.122 56.926 55.803 0.002 0.000 0.862 191 Q CB 0.022 28.761 28.738 0.003 0.000 0.905 191 Q HN 0.300 nan 8.270 nan 0.000 0.429 192 I N 0.874 121.443 120.570 -0.000 0.000 2.252 192 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 192 I C 1.999 178.114 176.117 -0.003 0.000 1.102 192 I CA 1.444 62.743 61.300 -0.003 0.000 1.385 192 I CB -1.159 36.840 38.000 -0.003 0.000 1.064 192 I HN 0.351 nan 8.210 nan 0.000 0.414 193 E N 0.808 121.007 120.200 -0.002 0.000 2.118 193 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 193 E C 2.306 178.905 176.600 -0.003 0.000 0.992 193 E CA 1.526 57.925 56.400 -0.003 0.000 0.804 193 E CB -0.090 29.609 29.700 -0.002 0.000 0.741 193 E HN 0.371 nan 8.360 nan 0.000 0.458 194 S N 0.948 116.647 115.700 -0.002 0.000 2.359 194 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 194 S C 1.829 176.428 174.600 -0.002 0.000 1.038 194 S CA 1.109 59.308 58.200 -0.002 0.000 1.051 194 S CB -0.239 62.960 63.200 -0.001 0.000 0.944 194 S HN 0.236 nan 8.310 nan 0.000 0.433 195 R N 0.907 121.406 120.500 -0.002 0.000 2.096 195 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 195 R C 2.244 178.543 176.300 -0.003 0.000 1.139 195 R CA 1.369 57.468 56.100 -0.003 0.000 0.952 195 R CB -1.286 29.012 30.300 -0.003 0.000 0.854 195 R HN 0.459 nan 8.270 nan 0.000 0.436 196 I N 0.750 121.318 120.570 -0.004 0.000 2.039 196 I HA -0.334 3.836 4.170 -0.000 0.000 0.233 196 I C 2.717 178.831 176.117 -0.005 0.000 1.040 196 I CA 1.515 62.812 61.300 -0.005 0.000 1.308 196 I CB -0.532 37.464 38.000 -0.007 0.000 1.035 196 I HN 0.143 nan 8.210 nan 0.000 0.392 197 R N 1.018 121.515 120.500 -0.005 0.000 2.165 197 R HA -0.291 4.049 4.340 -0.000 0.000 0.254 197 R C 2.291 178.589 176.300 -0.004 0.000 1.153 197 R CA 2.514 58.611 56.100 -0.005 0.000 0.971 197 R CB -0.570 29.727 30.300 -0.004 0.000 0.878 197 R HN 0.551 nan 8.270 nan 0.000 0.449 198 K N 0.703 121.101 120.400 -0.003 0.000 2.025 198 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 198 K C 2.037 178.636 176.600 -0.003 0.000 1.049 198 K CA 1.451 57.737 56.287 -0.003 0.000 0.933 198 K CB -0.446 32.053 32.500 -0.002 0.000 0.714 198 K HN 0.122 nan 8.250 nan 0.000 0.438 199 L N 0.082 121.303 121.223 -0.003 0.000 1.955 199 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 199 L C 1.661 178.529 176.870 -0.003 0.000 1.072 199 L CA 1.738 56.577 54.840 -0.002 0.000 0.755 199 L CB -0.660 41.398 42.059 -0.002 0.000 0.888 199 L HN 0.791 nan 8.230 nan 0.000 0.432 200 G N -1.317 107.480 108.800 -0.005 0.000 2.363 200 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.213 200 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.213 200 G C -0.369 174.525 174.900 -0.009 0.000 1.028 200 G CA -0.685 44.411 45.100 -0.006 0.000 0.822 200 G HN 0.055 nan 8.290 nan 0.000 0.536 201 L N 1.011 122.228 121.223 -0.010 0.000 2.400 201 L HA 0.857 5.197 4.340 -0.000 0.000 0.264 201 L C 0.654 177.515 176.870 -0.014 0.000 1.061 201 L CA -1.427 53.404 54.840 -0.014 0.000 0.799 201 L CB 1.591 43.640 42.059 -0.016 0.000 1.240 201 L HN 0.308 nan 8.230 nan 0.000 0.461 202 I N 0.686 121.246 120.570 -0.017 0.000 2.500 202 I HA 0.774 4.944 4.170 -0.000 0.000 0.286 202 I C -0.736 175.370 176.117 -0.018 0.000 1.063 202 I CA -0.653 60.637 61.300 -0.016 0.000 1.062 202 I CB 1.916 39.907 38.000 -0.015 0.000 1.223 202 I HN 0.674 nan 8.210 nan 0.000 0.435 203 L N 0.000 121.214 121.223 -0.016 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 203 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502