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_N 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 0.000 174.722 174.700 0.037 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.897 68.868 0.049 0.000 0.612 2 T N 3.647 118.221 114.554 0.034 0.000 2.761 2 T HA 0.626 4.976 4.350 0.000 0.000 0.296 2 T C 0.539 175.241 174.700 0.002 0.000 0.934 2 T CA 0.115 62.233 62.100 0.030 0.000 1.091 2 T CB 1.121 70.015 68.868 0.044 0.000 0.896 2 T HN 0.872 nan 8.240 nan 0.000 0.515 3 T N 0.015 114.564 114.554 -0.009 0.000 2.864 3 T HA 0.803 5.153 4.350 0.000 0.000 0.299 3 T C -0.986 173.680 174.700 -0.056 0.000 1.166 3 T CA -0.800 61.282 62.100 -0.030 0.000 1.007 3 T CB 1.956 70.810 68.868 -0.024 0.000 1.219 3 T HN 0.531 nan 8.240 nan 0.000 0.506 4 V N -0.571 119.304 119.914 -0.065 0.000 3.242 4 V HA 0.899 5.019 4.120 0.000 0.000 0.298 4 V C -1.061 174.994 176.094 -0.065 0.000 1.352 4 V CA 0.096 62.336 62.300 -0.101 0.000 1.052 4 V CB 2.090 33.828 31.823 -0.143 0.000 1.101 4 V HN 1.680 nan 8.190 nan 0.000 0.446 5 G N 4.652 113.412 108.800 -0.067 0.000 2.575 5 G HA2 0.603 4.564 3.960 0.000 0.000 0.279 5 G HA3 0.603 4.564 3.960 0.000 0.000 0.279 5 G C -1.086 173.794 174.900 -0.034 0.000 1.460 5 G CA -0.176 44.906 45.100 -0.030 0.000 1.214 5 G HN 1.286 nan 8.290 nan 0.000 0.582 6 I N 0.483 121.030 120.570 -0.039 0.000 2.525 6 I HA 0.838 5.008 4.170 0.000 0.000 0.301 6 I C 0.376 176.474 176.117 -0.030 0.000 0.992 6 I CA -0.803 60.451 61.300 -0.077 0.000 1.162 6 I CB 2.196 40.152 38.000 -0.073 0.000 1.332 6 I HN 0.376 nan 8.210 nan 0.000 0.458 7 T N 3.542 118.070 114.554 -0.043 0.000 2.897 7 T HA 0.724 5.074 4.350 0.000 0.000 0.278 7 T C -0.264 174.484 174.700 0.081 0.000 0.981 7 T CA -0.654 61.451 62.100 0.008 0.000 0.973 7 T CB 2.000 70.860 68.868 -0.014 0.000 1.092 7 T HN 0.588 nan 8.240 nan 0.000 0.543 8 L N -1.076 120.171 121.223 0.039 0.000 2.780 8 L HA 0.469 4.809 4.340 0.000 0.000 0.265 8 L C -1.169 175.695 176.870 -0.011 0.000 1.003 8 L CA -0.761 54.099 54.840 0.033 0.000 1.056 8 L CB 1.563 43.640 42.059 0.029 0.000 1.605 8 L HN 0.770 nan 8.230 nan 0.000 0.354 9 K N 1.483 121.870 120.400 -0.022 0.000 2.285 9 K HA 0.192 4.512 4.320 0.000 0.000 0.286 9 K C -0.648 175.930 176.600 -0.036 0.000 1.072 9 K CA -0.185 56.082 56.287 -0.034 0.000 0.913 9 K CB 0.252 32.731 32.500 -0.035 0.000 1.067 9 K HN 0.422 nan 8.250 nan 0.000 0.479 10 D N 0.799 121.170 120.400 -0.049 0.000 2.882 10 D HA -0.220 4.420 4.640 0.000 0.000 0.229 10 D C -0.755 175.520 176.300 -0.043 0.000 1.167 10 D CA 1.397 55.365 54.000 -0.053 0.000 0.759 10 D CB -0.434 40.339 40.800 -0.046 0.000 1.088 10 D HN 0.697 nan 8.370 nan 0.000 0.425 11 A N -1.073 121.725 122.820 -0.036 0.000 2.612 11 A HA 0.701 5.021 4.320 0.000 0.000 0.293 11 A C -1.025 176.550 177.584 -0.014 0.000 1.075 11 A CA -0.489 51.535 52.037 -0.022 0.000 0.680 11 A CB 2.243 21.233 19.000 -0.016 0.000 1.279 11 A HN 0.102 nan 8.150 nan 0.000 0.411 12 V N 1.729 121.637 119.914 -0.010 0.000 2.733 12 V HA 0.500 4.620 4.120 0.000 0.000 0.306 12 V C -0.753 175.326 176.094 -0.025 0.000 1.084 12 V CA -0.198 62.100 62.300 -0.004 0.000 0.905 12 V CB 1.732 33.566 31.823 0.018 0.000 1.010 12 V HN 0.783 nan 8.190 nan 0.000 0.424 13 I N 4.414 124.971 120.570 -0.021 0.000 2.648 13 I HA 0.663 4.833 4.170 0.000 0.000 0.304 13 I C -0.511 175.582 176.117 -0.041 0.000 1.009 13 I CA -0.698 60.576 61.300 -0.043 0.000 1.114 13 I CB 2.111 40.098 38.000 -0.022 0.000 1.293 13 I HN 0.450 nan 8.210 nan 0.000 0.449 14 M N 4.462 124.026 119.600 -0.061 0.000 2.206 14 M HA 0.569 5.049 4.480 0.000 0.000 0.272 14 M C -1.261 175.007 176.300 -0.053 0.000 1.012 14 M CA -0.256 55.018 55.300 -0.044 0.000 0.986 14 M CB 2.361 34.947 32.600 -0.024 0.000 1.740 14 M HN 0.676 nan 8.290 nan 0.000 0.472 15 A N 1.977 124.770 122.820 -0.045 0.000 2.371 15 A HA 0.961 5.281 4.320 0.000 0.000 0.311 15 A C -0.227 177.330 177.584 -0.045 0.000 1.068 15 A CA -0.514 51.497 52.037 -0.044 0.000 0.744 15 A CB 1.383 20.361 19.000 -0.036 0.000 1.239 15 A HN 0.792 nan 8.150 nan 0.000 0.435 16 T N -0.623 113.902 114.554 -0.049 0.000 2.678 16 T HA 0.863 5.213 4.350 0.000 0.000 0.260 16 T C -0.142 174.537 174.700 -0.036 0.000 0.932 16 T CA -0.011 62.060 62.100 -0.049 0.000 1.043 16 T CB 1.213 70.035 68.868 -0.077 0.000 1.413 16 T HN 0.930 nan 8.240 nan 0.000 0.568 17 E N -0.489 119.693 120.200 -0.030 0.000 2.442 17 E HA 0.619 4.969 4.350 0.000 0.000 0.261 17 E C -0.919 175.671 176.600 -0.016 0.000 0.935 17 E CA -1.224 55.165 56.400 -0.018 0.000 0.856 17 E CB 0.916 30.610 29.700 -0.010 0.000 1.571 17 E HN 0.900 nan 8.360 nan 0.000 0.431 18 R N 0.280 120.779 120.500 -0.002 0.000 2.754 18 R HA 0.466 4.806 4.340 0.000 0.000 0.255 18 R C -1.032 175.289 176.300 0.034 0.000 1.723 18 R CA -0.684 55.424 56.100 0.013 0.000 1.596 18 R CB 0.635 30.941 30.300 0.011 0.000 1.424 18 R HN 0.533 nan 8.270 nan 0.000 0.662 19 R N 1.820 122.341 120.500 0.035 0.000 2.621 19 R HA 0.485 4.825 4.340 0.000 0.000 0.292 19 R C -1.386 174.945 176.300 0.052 0.000 0.969 19 R CA -0.676 55.447 56.100 0.039 0.000 0.887 19 R CB 2.338 32.647 30.300 0.014 0.000 1.180 19 R HN 0.237 nan 8.270 nan 0.000 0.450 20 V N 3.598 123.549 119.914 0.061 0.000 2.357 20 V HA 0.385 4.505 4.120 0.000 0.000 0.284 20 V C 0.048 176.152 176.094 0.018 0.000 1.018 20 V CA -0.661 61.675 62.300 0.059 0.000 0.841 20 V CB 1.335 33.221 31.823 0.105 0.000 0.991 20 V HN 0.857 nan 8.190 nan 0.000 0.437 21 T N 4.828 119.403 114.554 0.036 0.000 2.910 21 T HA 0.734 5.084 4.350 0.000 0.000 0.279 21 T C -0.030 174.717 174.700 0.079 0.000 0.989 21 T CA -0.654 61.474 62.100 0.048 0.000 0.968 21 T CB 1.252 70.147 68.868 0.043 0.000 1.135 21 T HN 0.593 nan 8.240 nan 0.000 0.562 22 M N 1.438 121.108 119.600 0.116 0.000 4.626 22 M HA 0.167 4.647 4.480 0.000 0.000 0.540 22 M C -0.723 175.649 176.300 0.120 0.000 2.051 22 M CA -0.222 55.142 55.300 0.105 0.000 0.497 22 M CB 0.546 33.211 32.600 0.109 0.000 2.762 22 M HN 0.725 nan 8.290 nan 0.000 0.595 23 E N 0.304 120.554 120.200 0.085 0.000 2.880 23 E HA -0.182 4.168 4.350 0.000 0.000 0.305 23 E C 0.005 176.658 176.600 0.089 0.000 1.377 23 E CA 1.520 57.966 56.400 0.075 0.000 1.484 23 E CB -0.631 29.107 29.700 0.064 0.000 1.884 23 E HN 0.701 nan 8.360 nan 0.000 0.555 24 N N 0.631 119.390 118.700 0.099 0.000 2.362 24 N HA 0.178 4.918 4.740 0.000 0.000 0.211 24 N C -0.481 175.111 175.510 0.137 0.000 1.170 24 N CA 0.301 53.403 53.050 0.087 0.000 0.828 24 N CB -0.142 38.387 38.487 0.070 0.000 1.034 24 N HN 0.082 nan 8.380 nan 0.000 0.475 25 F N 0.573 120.514 119.950 -0.015 0.000 2.532 25 F HA 0.533 5.060 4.527 0.000 0.000 0.321 25 F C -0.839 174.941 175.800 -0.034 0.000 1.089 25 F CA -1.073 56.913 58.000 -0.024 0.000 0.926 25 F CB 1.531 40.514 39.000 -0.028 0.000 1.168 25 F HN -0.202 nan 8.300 nan 0.000 0.459 26 I N 7.473 127.632 120.570 -0.684 0.000 2.437 26 I HA 0.130 4.300 4.170 0.000 0.000 0.279 26 I C 0.588 176.386 176.117 -0.533 0.000 1.028 26 I CA -0.492 60.564 61.300 -0.406 0.000 1.142 26 I CB 1.699 39.527 38.000 -0.286 0.000 1.266 26 I HN 0.712 nan 8.210 nan 0.000 0.461 27 M N 3.806 123.284 119.600 -0.204 0.000 2.077 27 M HA -0.031 4.449 4.480 0.000 0.000 0.261 27 M C 0.443 176.485 176.300 -0.431 0.000 1.070 27 M CA 1.769 56.910 55.300 -0.265 0.000 1.125 27 M CB -0.478 31.849 32.600 -0.455 0.000 1.339 27 M HN 0.469 nan 8.290 nan 0.000 0.409 28 H N -0.591 118.492 119.070 0.022 0.000 2.667 28 H HA 0.320 4.876 4.556 0.000 0.000 0.353 28 H C -0.072 175.250 175.328 -0.010 0.000 1.072 28 H CA -0.400 55.654 56.048 0.010 0.000 1.214 28 H CB 1.060 30.843 29.762 0.036 0.000 1.600 28 H HN 0.040 nan 8.280 nan 0.000 0.527 29 K N 1.196 121.652 120.400 0.094 0.000 2.458 29 K HA 0.080 4.400 4.320 0.000 0.000 0.194 29 K C 0.168 176.797 176.600 0.049 0.000 1.024 29 K CA 0.166 56.475 56.287 0.036 0.000 1.108 29 K CB 0.522 33.026 32.500 0.005 0.000 0.846 29 K HN 0.340 nan 8.250 nan 0.000 0.518 30 N N 0.260 119.010 118.700 0.082 0.000 2.747 30 N HA 0.125 4.865 4.740 0.000 0.000 0.262 30 N C -1.317 174.230 175.510 0.062 0.000 1.261 30 N CA -0.034 53.050 53.050 0.056 0.000 0.809 30 N CB 1.530 40.036 38.487 0.032 0.000 1.450 30 N HN 0.148 nan 8.380 nan 0.000 0.560 31 G N 1.183 110.027 108.800 0.074 0.000 3.140 31 G HA2 0.551 4.511 3.960 0.000 0.000 0.271 31 G HA3 0.551 4.511 3.960 0.000 0.000 0.271 31 G C -1.071 173.876 174.900 0.078 0.000 1.370 31 G CA -0.271 44.880 45.100 0.084 0.000 1.014 31 G HN 0.265 nan 8.290 nan 0.000 0.541 32 K N -0.555 119.922 120.400 0.129 0.000 2.182 32 K HA 0.595 4.915 4.320 0.000 0.000 0.262 32 K C 0.332 176.932 176.600 -0.001 0.000 0.957 32 K CA -0.408 55.951 56.287 0.120 0.000 0.842 32 K CB 1.667 34.411 32.500 0.407 0.000 1.099 32 K HN 0.372 nan 8.250 nan 0.000 0.438 33 K N 1.887 122.090 120.400 -0.329 0.000 2.562 33 K HA 0.188 4.508 4.320 0.000 0.000 0.218 33 K C -0.828 175.350 176.600 -0.703 0.000 1.374 33 K CA -0.191 55.860 56.287 -0.393 0.000 0.996 33 K CB 0.734 33.149 32.500 -0.142 0.000 1.127 33 K HN 0.285 nan 8.250 nan 0.000 0.603 34 L N 1.460 122.183 121.223 -0.833 0.000 2.343 34 L HA 0.529 4.869 4.340 0.000 0.000 0.278 34 L C -1.620 174.890 176.870 -0.599 0.000 0.996 34 L CA -0.488 54.020 54.840 -0.553 0.000 0.831 34 L CB 0.663 42.610 42.059 -0.187 0.000 1.232 34 L HN -0.160 nan 8.230 nan 0.000 0.413 35 F N 2.076 122.100 119.950 0.123 0.000 2.577 35 F HA 0.500 5.027 4.527 0.000 0.000 0.318 35 F C -0.047 175.766 175.800 0.022 0.000 1.065 35 F CA -0.714 57.321 58.000 0.058 0.000 0.929 35 F CB 1.637 40.649 39.000 0.020 0.000 1.237 35 F HN 0.436 nan 8.300 nan 0.000 0.468 36 Q N 3.133 122.878 119.800 -0.093 0.000 2.314 36 Q HA 0.377 4.717 4.340 0.000 0.000 0.257 36 Q C 0.481 176.396 176.000 -0.142 0.000 0.975 36 Q CA -0.188 55.308 55.803 -0.512 0.000 0.933 36 Q CB 0.920 28.850 28.738 -1.347 0.000 1.195 36 Q HN 0.919 nan 8.270 nan 0.000 0.426 37 I N 0.071 120.643 120.570 0.003 0.000 3.883 37 I HA 0.436 4.606 4.170 0.000 0.000 0.326 37 I C -0.430 175.689 176.117 0.003 0.000 1.283 37 I CA 0.062 61.376 61.300 0.023 0.000 1.161 37 I CB 0.502 38.547 38.000 0.076 0.000 1.012 37 I HN 0.445 nan 8.210 nan 0.000 0.421 38 D N -0.907 119.485 120.400 -0.013 0.000 2.783 38 D HA 0.114 4.754 4.640 0.000 0.000 0.253 38 D C 0.677 176.950 176.300 -0.045 0.000 1.206 38 D CA -0.019 53.973 54.000 -0.013 0.000 0.740 38 D CB 1.324 42.154 40.800 0.050 0.000 1.313 38 D HN -0.069 nan 8.370 nan 0.000 0.427 39 T N 0.608 115.080 114.554 -0.138 0.000 2.701 39 T HA -0.239 4.111 4.350 0.000 0.000 0.265 39 T C 0.740 175.192 174.700 -0.413 0.000 1.032 39 T CA 1.882 63.766 62.100 -0.359 0.000 1.158 39 T CB -0.401 68.119 68.868 -0.579 0.000 0.854 39 T HN 0.427 nan 8.240 nan 0.000 0.463 40 Y N 0.881 121.256 120.300 0.125 0.000 2.629 40 Y HA 0.426 4.976 4.550 0.000 0.000 0.282 40 Y C 0.126 176.126 175.900 0.167 0.000 0.994 40 Y CA -0.920 57.267 58.100 0.145 0.000 1.126 40 Y CB 0.244 38.769 38.460 0.108 0.000 1.187 40 Y HN 0.010 nan 8.280 nan 0.000 0.600 41 T N -0.896 113.838 114.554 0.300 0.000 2.932 41 T HA 0.754 5.104 4.350 0.000 0.000 0.318 41 T C 0.069 174.964 174.700 0.325 0.000 1.265 41 T CA -0.786 61.475 62.100 0.269 0.000 1.036 41 T CB 2.212 71.194 68.868 0.190 0.000 1.209 41 T HN 0.333 nan 8.240 nan 0.000 0.484 42 G N 0.726 109.714 108.800 0.313 0.000 2.818 42 G HA2 0.844 4.804 3.960 0.000 0.000 0.286 42 G HA3 0.844 4.804 3.960 0.000 0.000 0.286 42 G C -1.672 173.369 174.900 0.236 0.000 1.364 42 G CA -0.816 44.504 45.100 0.367 0.000 0.938 42 G HN 0.788 nan 8.290 nan 0.000 0.490 43 M N 0.767 120.502 119.600 0.225 0.000 2.426 43 M HA 0.459 4.939 4.480 0.000 0.000 0.289 43 M C -1.360 175.016 176.300 0.127 0.000 1.168 43 M CA -0.598 54.807 55.300 0.175 0.000 0.933 43 M CB 2.442 35.159 32.600 0.195 0.000 1.750 43 M HN 0.726 nan 8.290 nan 0.000 0.494 44 T N 2.383 116.988 114.554 0.085 0.000 2.864 44 T HA 0.592 4.942 4.350 0.000 0.000 0.310 44 T C -0.218 174.519 174.700 0.061 0.000 1.040 44 T CA -0.831 61.282 62.100 0.022 0.000 0.977 44 T CB 0.034 68.902 68.868 -0.001 0.000 0.976 44 T HN 0.534 nan 8.240 nan 0.000 0.459 45 I N 0.960 121.582 120.570 0.087 0.000 3.138 45 I HA 0.805 4.975 4.170 0.000 0.000 0.288 45 I C 0.204 176.369 176.117 0.081 0.000 1.148 45 I CA -1.052 60.327 61.300 0.131 0.000 1.315 45 I CB -0.064 38.077 38.000 0.234 0.000 1.426 45 I HN 1.022 nan 8.210 nan 0.000 0.615 46 A N 2.085 124.958 122.820 0.088 0.000 2.401 46 A HA 0.644 4.964 4.320 0.000 0.000 0.313 46 A C -0.132 177.496 177.584 0.074 0.000 1.013 46 A CA 0.012 52.091 52.037 0.070 0.000 1.034 46 A CB -0.056 18.977 19.000 0.053 0.000 1.324 46 A HN 2.193 nan 8.150 nan 0.000 0.366 47 G N 0.383 109.227 108.800 0.073 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 -0.923 174.020 174.900 0.072 0.000 0.954 47 G CA 0.061 45.203 45.100 0.069 0.000 1.214 47 G HN 2.080 nan 8.290 nan 0.000 0.409 48 L N 2.834 124.102 121.223 0.075 0.000 2.278 48 L HA 0.641 4.981 4.340 0.000 0.000 0.287 48 L C 1.784 178.702 176.870 0.081 0.000 1.072 48 L CA 0.222 55.103 54.840 0.068 0.000 0.819 48 L CB 1.012 43.103 42.059 0.052 0.000 1.176 48 L HN 0.696 nan 8.230 nan 0.000 0.435 49 V N 5.805 125.768 119.914 0.081 0.000 2.223 49 V HA -0.294 3.826 4.120 0.000 0.000 0.246 49 V C 2.271 178.416 176.094 0.086 0.000 1.045 49 V CA 2.325 64.683 62.300 0.096 0.000 1.004 49 V CB -1.983 29.899 31.823 0.097 0.000 0.641 49 V HN 1.007 nan 8.190 nan 0.000 0.457 50 G N 0.063 108.900 108.800 0.061 0.000 2.839 50 G HA2 -0.419 3.541 3.960 0.000 0.000 0.221 50 G HA3 -0.419 3.541 3.960 0.000 0.000 0.221 50 G C 1.039 175.967 174.900 0.047 0.000 1.271 50 G CA 1.834 46.959 45.100 0.041 0.000 0.789 50 G HN 0.597 nan 8.290 nan 0.000 0.659 51 D N 0.858 121.276 120.400 0.029 0.000 2.230 51 D HA -0.177 4.463 4.640 0.000 0.000 0.189 51 D C 2.796 179.194 176.300 0.162 0.000 1.006 51 D CA 2.360 56.400 54.000 0.066 0.000 0.853 51 D CB -0.767 40.076 40.800 0.071 0.000 0.959 51 D HN 0.420 nan 8.370 nan 0.000 0.449 52 A N 0.622 123.534 122.820 0.153 0.000 1.882 52 A HA -0.394 3.926 4.320 0.000 0.000 0.220 52 A C 2.098 179.765 177.584 0.139 0.000 1.253 52 A CA 2.841 54.974 52.037 0.159 0.000 0.664 52 A CB -1.064 18.035 19.000 0.164 0.000 0.838 52 A HN 0.413 nan 8.150 nan 0.000 0.460 53 Q N -0.676 119.188 119.800 0.108 0.000 2.061 53 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 53 Q C 2.143 178.165 176.000 0.036 0.000 0.984 53 Q CA 1.853 57.677 55.803 0.035 0.000 0.846 53 Q CB -0.701 28.051 28.738 0.023 0.000 0.902 53 Q HN 0.511 nan 8.270 nan 0.000 0.421 54 V N 1.667 121.630 119.914 0.080 0.000 2.380 54 V HA -0.273 3.847 4.120 0.000 0.000 0.251 54 V C 2.301 178.503 176.094 0.180 0.000 1.063 54 V CA 1.626 64.003 62.300 0.128 0.000 1.055 54 V CB -0.688 31.195 31.823 0.100 0.000 0.657 54 V HN 0.302 nan 8.190 nan 0.000 0.455 55 L N -0.627 120.680 121.223 0.140 0.000 1.988 55 L HA -0.146 4.194 4.340 0.000 0.000 0.207 55 L C 2.541 179.478 176.870 0.111 0.000 1.071 55 L CA 1.356 56.261 54.840 0.108 0.000 0.744 55 L CB -0.685 41.411 42.059 0.062 0.000 0.893 55 L HN 0.178 nan 8.230 nan 0.000 0.433 56 V N 0.065 120.018 119.914 0.065 0.000 2.250 56 V HA -0.400 3.720 4.120 0.000 0.000 0.253 56 V C 2.660 178.749 176.094 -0.010 0.000 1.065 56 V CA 2.128 64.429 62.300 0.003 0.000 1.039 56 V CB -0.756 30.960 31.823 -0.177 0.000 0.647 56 V HN 0.437 nan 8.190 nan 0.000 0.446 57 R N -1.646 118.851 120.500 -0.004 0.000 2.070 57 R HA -0.177 4.163 4.340 0.000 0.000 0.233 57 R C 2.321 178.653 176.300 0.052 0.000 1.137 57 R CA 2.001 58.101 56.100 0.001 0.000 0.945 57 R CB -0.599 29.707 30.300 0.010 0.000 0.845 57 R HN 0.497 nan 8.270 nan 0.000 0.430 58 Y N 0.448 120.739 120.300 -0.015 0.000 2.241 58 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 58 Y C 2.372 178.262 175.900 -0.016 0.000 1.166 58 Y CA 1.407 59.504 58.100 -0.005 0.000 1.203 58 Y CB 0.018 38.487 38.460 0.015 0.000 0.977 58 Y HN 0.047 nan 8.280 nan 0.000 0.529 59 M N -0.226 119.450 119.600 0.126 0.000 2.094 59 M HA -0.151 4.329 4.480 0.000 0.000 0.256 59 M C 2.088 178.400 176.300 0.021 0.000 1.096 59 M CA 1.482 56.818 55.300 0.061 0.000 1.133 59 M CB -1.190 31.442 32.600 0.054 0.000 1.284 59 M HN 0.023 nan 8.290 nan 0.000 0.424 60 K N 0.192 120.595 120.400 0.005 0.000 2.184 60 K HA -0.243 4.077 4.320 0.000 0.000 0.210 60 K C 1.899 178.485 176.600 -0.024 0.000 1.048 60 K CA 1.956 58.233 56.287 -0.018 0.000 0.931 60 K CB -0.473 31.997 32.500 -0.049 0.000 0.718 60 K HN 0.406 nan 8.250 nan 0.000 0.465 61 A N 1.060 123.858 122.820 -0.036 0.000 1.873 61 A HA -0.216 4.104 4.320 0.000 0.000 0.215 61 A C 2.082 179.648 177.584 -0.030 0.000 1.186 61 A CA 1.694 53.700 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 -0.532 119.656 120.200 -0.020 0.000 2.072 62 E HA -0.132 4.218 4.350 0.000 0.000 0.191 62 E C 1.900 178.525 176.600 0.041 0.000 0.985 62 E CA 0.855 57.257 56.400 0.003 0.000 0.801 62 E CB -0.084 29.617 29.700 0.001 0.000 0.750 62 E HN 0.393 nan 8.360 nan 0.000 0.452 63 L N 1.092 122.339 121.223 0.041 0.000 2.017 63 L HA -0.181 4.159 4.340 0.000 0.000 0.208 63 L C 2.465 179.397 176.870 0.102 0.000 1.073 63 L CA 1.905 56.794 54.840 0.082 0.000 0.745 63 L CB -1.405 40.689 42.059 0.058 0.000 0.894 63 L HN 0.346 nan 8.230 nan 0.000 0.432 64 E N 0.081 120.306 120.200 0.042 0.000 2.058 64 E HA -0.273 4.077 4.350 0.000 0.000 0.194 64 E C 2.306 178.920 176.600 0.023 0.000 0.997 64 E CA 1.264 57.673 56.400 0.015 0.000 0.801 64 E CB -0.038 29.653 29.700 -0.014 0.000 0.746 64 E HN 0.240 nan 8.360 nan 0.000 0.450 65 L N 0.580 121.823 121.223 0.033 0.000 1.971 65 L HA -0.254 4.086 4.340 0.000 0.000 0.215 65 L C 2.267 179.178 176.870 0.068 0.000 1.072 65 L CA 2.389 57.250 54.840 0.035 0.000 0.758 65 L CB -1.137 40.943 42.059 0.035 0.000 0.889 65 L HN 0.337 nan 8.230 nan 0.000 0.433 66 Y N 0.042 120.332 120.300 -0.017 0.000 1.993 66 Y HA -0.384 4.166 4.550 0.000 0.000 0.267 66 Y C 2.914 178.810 175.900 -0.005 0.000 1.155 66 Y CA 2.337 60.431 58.100 -0.009 0.000 1.105 66 Y CB -0.396 38.061 38.460 -0.006 0.000 0.960 66 Y HN 0.215 nan 8.280 nan 0.000 0.486 67 R N 0.790 121.239 120.500 -0.085 0.000 2.134 67 R HA -0.225 4.115 4.340 0.000 0.000 0.248 67 R C 2.105 178.311 176.300 -0.155 0.000 1.143 67 R CA 2.089 58.089 56.100 -0.166 0.000 0.957 67 R CB -1.087 29.195 30.300 -0.028 0.000 0.867 67 R HN 0.512 nan 8.270 nan 0.000 0.441 68 L N 1.168 122.338 121.223 -0.089 0.000 2.046 68 L HA -0.204 4.136 4.340 0.000 0.000 0.208 68 L C 2.498 179.318 176.870 -0.084 0.000 1.077 68 L CA 2.197 56.993 54.840 -0.072 0.000 0.747 68 L CB -0.978 41.055 42.059 -0.044 0.000 0.896 68 L HN 0.462 nan 8.230 nan 0.000 0.432 69 Q N -1.960 117.782 119.800 -0.097 0.000 2.339 69 Q HA 0.003 4.343 4.340 0.000 0.000 0.205 69 Q C 1.698 177.618 176.000 -0.134 0.000 0.925 69 Q CA 0.136 55.887 55.803 -0.086 0.000 0.898 69 Q CB 0.030 28.741 28.738 -0.045 0.000 1.013 69 Q HN 0.245 nan 8.270 nan 0.000 0.504 70 R N 0.837 121.178 120.500 -0.264 0.000 2.312 70 R HA 0.224 4.564 4.340 0.000 0.000 0.205 70 R C 0.176 176.314 176.300 -0.270 0.000 0.904 70 R CA 0.124 56.023 56.100 -0.334 0.000 1.052 70 R CB 0.142 30.007 30.300 -0.725 0.000 1.014 70 R HN 0.298 nan 8.270 nan 0.000 0.503 71 R N -0.062 120.306 120.500 -0.221 0.000 3.758 71 R HA -0.141 4.199 4.340 0.000 0.000 0.299 71 R C -0.418 175.815 176.300 -0.111 0.000 1.182 71 R CA 1.062 57.082 56.100 -0.133 0.000 0.809 71 R CB -2.137 28.115 30.300 -0.082 0.000 1.249 71 R HN 0.192 nan 8.270 nan 0.000 0.497 72 V N -3.414 116.393 119.914 -0.177 0.000 2.817 72 V HA 0.432 4.552 4.120 0.000 0.000 0.303 72 V C 0.034 176.116 176.094 -0.021 0.000 1.151 72 V CA -1.448 60.816 62.300 -0.061 0.000 0.929 72 V CB 2.095 33.904 31.823 -0.022 0.000 1.030 72 V HN 0.082 nan 8.190 nan 0.000 0.427 73 N N 2.620 121.398 118.700 0.129 0.000 2.267 73 N HA 0.314 5.054 4.740 0.000 0.000 0.226 73 N C -0.199 175.531 175.510 0.367 0.000 1.314 73 N CA 0.163 53.347 53.050 0.224 0.000 0.887 73 N CB 0.260 38.925 38.487 0.297 0.000 1.120 73 N HN 0.972 nan 8.380 nan 0.000 0.440 74 M N 1.155 120.977 119.600 0.370 0.000 2.264 74 M HA 0.392 4.872 4.480 0.000 0.000 0.352 74 M C -2.386 173.988 176.300 0.123 0.000 1.173 74 M CA -1.729 53.724 55.300 0.254 0.000 1.075 74 M CB 1.149 33.747 32.600 -0.004 0.000 1.621 74 M HN 0.263 nan 8.290 nan 0.000 0.457 75 P HA -0.088 nan 4.420 nan 0.000 0.263 75 P C 0.615 177.918 177.300 0.005 0.000 1.175 75 P CA -0.060 63.072 63.100 0.052 0.000 0.761 75 P CB 0.248 31.951 31.700 0.006 0.000 0.794 76 I N 2.538 123.152 120.570 0.074 0.000 2.423 76 I HA -0.210 3.960 4.170 0.000 0.000 0.254 76 I C 1.931 177.900 176.117 -0.247 0.000 1.151 76 I CA 1.728 63.055 61.300 0.046 0.000 1.421 76 I CB -0.871 37.305 38.000 0.294 0.000 1.079 76 I HN 0.578 nan 8.210 nan 0.000 0.431 77 E N 0.867 120.878 120.200 -0.316 0.000 2.051 77 E HA -0.119 4.231 4.350 0.000 0.000 0.189 77 E C 2.317 178.640 176.600 -0.462 0.000 0.979 77 E CA 1.004 57.046 56.400 -0.597 0.000 0.803 77 E CB 0.099 29.639 29.700 -0.266 0.000 0.761 77 E HN 0.379 nan 8.360 nan 0.000 0.451 78 A N 0.631 123.293 122.820 -0.263 0.000 2.024 78 A HA -0.129 4.191 4.320 0.000 0.000 0.220 78 A C 2.300 179.746 177.584 -0.229 0.000 1.164 78 A CA 1.231 53.137 52.037 -0.218 0.000 0.643 78 A CB -0.477 18.414 19.000 -0.182 0.000 0.806 78 A HN 0.224 nan 8.150 nan 0.000 0.451 79 V N -0.492 119.284 119.914 -0.230 0.000 2.358 79 V HA -0.192 3.928 4.120 0.000 0.000 0.246 79 V C 2.999 178.961 176.094 -0.220 0.000 1.047 79 V CA 1.840 64.032 62.300 -0.179 0.000 1.035 79 V CB -1.067 30.691 31.823 -0.107 0.000 0.658 79 V HN 0.598 nan 8.190 nan 0.000 0.452 80 A N -0.554 122.035 122.820 -0.386 0.000 1.929 80 A HA -0.164 4.156 4.320 0.000 0.000 0.216 80 A C 2.382 179.795 177.584 -0.285 0.000 1.176 80 A CA 2.186 53.981 52.037 -0.404 0.000 0.628 80 A CB -0.793 17.665 19.000 -0.905 0.000 0.816 80 A HN 0.476 nan 8.150 nan 0.000 0.444 81 T N 0.246 114.621 114.554 -0.298 0.000 2.737 81 T HA -0.118 4.232 4.350 0.000 0.000 0.265 81 T C 1.852 176.468 174.700 -0.141 0.000 1.038 81 T CA 1.482 63.471 62.100 -0.185 0.000 1.144 81 T CB -0.370 68.397 68.868 -0.168 0.000 0.866 81 T HN 0.327 nan 8.240 nan 0.000 0.434 82 L N 1.252 122.387 121.223 -0.147 0.000 1.989 82 L HA 0.004 4.344 4.340 0.000 0.000 0.211 82 L C 2.206 179.014 176.870 -0.102 0.000 1.071 82 L CA 1.643 56.415 54.840 -0.113 0.000 0.749 82 L CB -1.099 40.894 42.059 -0.111 0.000 0.890 82 L HN 0.253 nan 8.230 nan 0.000 0.431 83 L N -1.040 120.117 121.223 -0.110 0.000 2.042 83 L HA -0.274 4.066 4.340 0.000 0.000 0.210 83 L C 2.741 179.541 176.870 -0.118 0.000 1.076 83 L CA 1.733 56.508 54.840 -0.110 0.000 0.749 83 L CB -0.453 41.551 42.059 -0.092 0.000 0.893 83 L HN 0.615 nan 8.230 nan 0.000 0.432 84 S N 0.316 115.954 115.700 -0.103 0.000 2.377 84 S HA -0.290 4.180 4.470 0.000 0.000 0.224 84 S C 1.802 176.349 174.600 -0.089 0.000 1.042 84 S CA 2.089 60.239 58.200 -0.083 0.000 1.086 84 S CB -0.432 62.726 63.200 -0.070 0.000 0.995 84 S HN 0.530 nan 8.310 nan 0.000 0.428 85 N N 1.211 119.860 118.700 -0.085 0.000 2.037 85 N HA -0.139 4.601 4.740 0.000 0.000 0.196 85 N C 1.952 177.410 175.510 -0.086 0.000 1.034 85 N CA 1.950 54.954 53.050 -0.076 0.000 0.861 85 N CB -0.629 37.818 38.487 -0.067 0.000 1.039 85 N HN 0.538 nan 8.380 nan 0.000 0.427 86 M N 0.526 120.065 119.600 -0.102 0.000 2.108 86 M HA -0.142 4.338 4.480 0.000 0.000 0.261 86 M C 2.195 178.388 176.300 -0.179 0.000 1.066 86 M CA 1.319 56.544 55.300 -0.126 0.000 1.107 86 M CB -0.330 32.179 32.600 -0.152 0.000 1.356 86 M HN 0.097 nan 8.290 nan 0.000 0.406 87 L N -0.184 120.909 121.223 -0.216 0.000 2.093 87 L HA -0.211 4.129 4.340 0.000 0.000 0.208 87 L C 2.466 179.275 176.870 -0.101 0.000 1.085 87 L CA 0.913 55.616 54.840 -0.228 0.000 0.755 87 L CB -0.644 41.293 42.059 -0.203 0.000 0.904 87 L HN 0.449 nan 8.230 nan 0.000 0.435 88 N N 0.096 118.743 118.700 -0.088 0.000 2.300 88 N HA -0.166 4.574 4.740 0.000 0.000 0.179 88 N C 1.688 177.144 175.510 -0.089 0.000 1.016 88 N CA 0.867 53.870 53.050 -0.079 0.000 0.876 88 N CB 0.106 38.547 38.487 -0.076 0.000 0.979 88 N HN 0.393 nan 8.380 nan 0.000 0.432 89 Q N 0.040 119.797 119.800 -0.072 0.000 2.449 89 Q HA -0.095 4.245 4.340 0.000 0.000 0.214 89 Q C 0.487 176.459 176.000 -0.047 0.000 0.986 89 Q CA 0.991 56.758 55.803 -0.059 0.000 0.893 89 Q CB 0.137 28.852 28.738 -0.038 0.000 0.940 89 Q HN 0.382 nan 8.270 nan 0.000 0.477 90 V N -2.933 116.966 119.914 -0.024 0.000 2.886 90 V HA 0.160 4.280 4.120 0.000 0.000 0.368 90 V C 0.598 176.716 176.094 0.041 0.000 1.313 90 V CA -0.580 61.732 62.300 0.020 0.000 1.491 90 V CB 0.322 32.203 31.823 0.098 0.000 1.345 90 V HN 0.155 nan 8.190 nan 0.000 0.646 91 K N -0.583 119.785 120.400 -0.054 0.000 2.365 91 K HA 0.032 4.352 4.320 0.000 0.000 0.199 91 K C 1.267 177.962 176.600 0.157 0.000 1.045 91 K CA 1.438 57.725 56.287 -0.001 0.000 0.962 91 K CB -0.297 32.147 32.500 -0.093 0.000 0.759 91 K HN 0.663 nan 8.250 nan 0.000 0.469 92 Y N 0.007 120.325 120.300 0.030 0.000 2.517 92 Y HA 0.185 4.735 4.550 0.000 0.000 0.281 92 Y C 0.926 176.836 175.900 0.016 0.000 1.125 92 Y CA -0.499 57.612 58.100 0.019 0.000 1.283 92 Y CB 0.584 39.051 38.460 0.012 0.000 1.042 92 Y HN 0.036 nan 8.280 nan 0.000 0.547 93 M N 1.370 121.073 119.600 0.172 0.000 3.124 93 M HA 0.259 4.739 4.480 0.000 0.000 0.298 93 M C -2.668 173.678 176.300 0.076 0.000 1.403 93 M CA -2.046 53.304 55.300 0.083 0.000 0.651 93 M CB -0.158 32.472 32.600 0.051 0.000 1.412 93 M HN -0.102 nan 8.290 nan 0.000 0.477 94 P HA 0.036 nan 4.420 nan 0.000 0.285 94 P C -1.103 176.307 177.300 0.183 0.000 1.282 94 P CA 0.242 63.470 63.100 0.214 0.000 0.778 94 P CB 0.530 32.327 31.700 0.161 0.000 1.222 95 Y N -1.017 119.281 120.300 -0.003 0.000 2.345 95 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 95 Y C 1.057 176.963 175.900 0.009 0.000 0.959 95 Y CA -0.918 57.178 58.100 -0.006 0.000 1.204 95 Y CB 1.070 39.519 38.460 -0.019 0.000 1.135 95 Y HN 0.054 nan 8.280 nan 0.000 0.477 96 M N 4.316 123.982 119.600 0.110 0.000 3.235 96 M HA 0.055 4.535 4.480 0.000 0.000 0.184 96 M C 0.150 176.511 176.300 0.101 0.000 1.325 96 M CA 0.115 55.466 55.300 0.085 0.000 1.374 96 M CB -2.136 30.492 32.600 0.048 0.000 1.620 96 M HN 0.377 nan 8.290 nan 0.000 0.429 97 V N -1.222 118.773 119.914 0.135 0.000 3.234 97 V HA 0.778 4.898 4.120 0.000 0.000 0.317 97 V C -0.514 175.631 176.094 0.085 0.000 1.147 97 V CA -0.826 61.544 62.300 0.116 0.000 1.037 97 V CB 2.401 34.309 31.823 0.141 0.000 1.148 97 V HN 0.490 nan 8.190 nan 0.000 0.455 98 Q N 1.203 121.048 119.800 0.075 0.000 2.821 98 Q HA 0.493 4.833 4.340 0.000 0.000 0.217 98 Q C -2.161 173.878 176.000 0.064 0.000 0.775 98 Q CA -0.593 55.246 55.803 0.061 0.000 0.930 98 Q CB 1.317 30.090 28.738 0.058 0.000 1.511 98 Q HN 0.892 nan 8.270 nan 0.000 0.457 99 L N 0.975 122.234 121.223 0.060 0.000 2.313 99 L HA 0.758 5.098 4.340 0.000 0.000 0.268 99 L C -0.873 176.044 176.870 0.078 0.000 1.010 99 L CA -0.951 53.932 54.840 0.071 0.000 0.814 99 L CB 0.843 42.945 42.059 0.073 0.000 1.304 99 L HN 0.458 nan 8.230 nan 0.000 0.441 100 L N 1.413 122.688 121.223 0.087 0.000 2.349 100 L HA 0.660 5.000 4.340 0.000 0.000 0.278 100 L C -1.041 175.904 176.870 0.124 0.000 0.996 100 L CA -0.746 54.156 54.840 0.102 0.000 0.825 100 L CB 2.120 44.223 42.059 0.074 0.000 1.243 100 L HN 0.355 nan 8.230 nan 0.000 0.412 101 V N 2.427 122.439 119.914 0.164 0.000 2.313 101 V HA 0.673 4.793 4.120 0.000 0.000 0.278 101 V C 0.452 176.682 176.094 0.227 0.000 1.017 101 V CA -0.386 62.015 62.300 0.167 0.000 0.823 101 V CB 1.249 33.138 31.823 0.111 0.000 1.010 101 V HN 0.860 nan 8.190 nan 0.000 0.443 102 G N 2.370 111.285 108.800 0.192 0.000 2.482 102 G HA2 0.878 4.838 3.960 0.000 0.000 0.317 102 G HA3 0.878 4.838 3.960 0.000 0.000 0.317 102 G C -0.302 174.715 174.900 0.194 0.000 1.241 102 G CA -0.209 45.008 45.100 0.194 0.000 0.967 102 G HN 1.150 nan 8.290 nan 0.000 0.482 103 G N -0.758 108.161 108.800 0.199 0.000 2.315 103 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 103 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 103 G C -1.805 173.195 174.900 0.166 0.000 1.300 103 G CA -0.790 44.428 45.100 0.196 0.000 0.843 103 G HN 0.787 nan 8.290 nan 0.000 0.527 104 I N 0.956 121.611 120.570 0.142 0.000 2.466 104 I HA 0.384 4.554 4.170 0.000 0.000 0.289 104 I C 0.089 176.223 176.117 0.027 0.000 1.026 104 I CA -0.719 60.603 61.300 0.037 0.000 1.078 104 I CB 2.299 40.267 38.000 -0.053 0.000 1.249 104 I HN 0.807 nan 8.210 nan 0.000 0.429 105 D N 1.619 122.054 120.400 0.059 0.000 3.161 105 D HA -0.016 4.624 4.640 0.000 0.000 0.287 105 D C 1.323 177.621 176.300 -0.004 0.000 1.343 105 D CA 0.768 54.806 54.000 0.063 0.000 1.070 105 D CB 0.109 41.008 40.800 0.164 0.000 1.188 105 D HN 0.510 nan 8.370 nan 0.000 0.409 106 T N -2.937 111.635 114.554 0.030 0.000 2.954 106 T HA 0.654 5.004 4.350 0.000 0.000 0.252 106 T C 0.529 175.196 174.700 -0.054 0.000 0.983 106 T CA 0.128 62.229 62.100 0.000 0.000 0.941 106 T CB 0.481 69.380 68.868 0.051 0.000 1.141 106 T HN 0.433 nan 8.240 nan 0.000 0.500 107 A N 1.969 124.711 122.820 -0.130 0.000 2.587 107 A HA 0.776 5.096 4.320 0.000 0.000 0.293 107 A C -3.185 174.095 177.584 -0.507 0.000 1.087 107 A CA -1.934 49.932 52.037 -0.285 0.000 0.692 107 A CB 1.213 20.044 19.000 -0.280 0.000 1.291 107 A HN 0.073 nan 8.150 nan 0.000 0.407 108 P HA 0.296 nan 4.420 nan 0.000 0.276 108 P C -1.021 176.099 177.300 -0.300 0.000 1.264 108 P CA 0.593 63.545 63.100 -0.247 0.000 0.769 108 P CB 0.337 31.967 31.700 -0.117 0.000 0.840 109 H N 1.197 120.312 119.070 0.075 0.000 2.737 109 H HA 0.625 5.181 4.556 0.000 0.000 0.358 109 H C -0.396 174.983 175.328 0.085 0.000 1.187 109 H CA -0.998 55.100 56.048 0.084 0.000 1.221 109 H CB 2.328 32.240 29.762 0.249 0.000 1.799 109 H HN 0.113 nan 8.280 nan 0.000 0.568 110 V N 2.361 122.355 119.914 0.133 0.000 2.697 110 V HA 0.202 4.322 4.120 0.000 0.000 0.300 110 V C -1.317 174.728 176.094 -0.082 0.000 1.115 110 V CA -0.611 61.744 62.300 0.092 0.000 0.912 110 V CB 1.537 33.375 31.823 0.024 0.000 1.024 110 V HN 0.476 nan 8.190 nan 0.000 0.431 111 F N 2.105 122.091 119.950 0.060 0.000 2.520 111 F HA 0.680 5.207 4.527 0.000 0.000 0.322 111 F C 0.470 176.292 175.800 0.037 0.000 1.103 111 F CA -0.518 57.506 58.000 0.040 0.000 0.926 111 F CB 2.343 41.355 39.000 0.020 0.000 1.154 111 F HN 0.389 nan 8.300 nan 0.000 0.453 112 S N 4.542 120.356 115.700 0.190 0.000 2.474 112 S HA 0.737 5.207 4.470 0.000 0.000 0.321 112 S C -0.833 173.843 174.600 0.126 0.000 1.080 112 S CA -0.436 57.841 58.200 0.129 0.000 1.106 112 S CB -0.059 63.195 63.200 0.091 0.000 0.984 112 S HN 0.477 nan 8.310 nan 0.000 0.464 113 I N 4.341 124.971 120.570 0.099 0.000 2.433 113 I HA 0.417 4.587 4.170 0.000 0.000 0.292 113 I C -0.488 175.653 176.117 0.041 0.000 1.001 113 I CA -0.975 60.363 61.300 0.064 0.000 1.119 113 I CB 1.966 39.989 38.000 0.037 0.000 1.289 113 I HN 0.589 nan 8.210 nan 0.000 0.438 114 D N 4.588 125.006 120.400 0.029 0.000 2.487 114 D HA 0.400 5.040 4.640 0.000 0.000 0.262 114 D C 0.913 177.223 176.300 0.015 0.000 1.130 114 D CA -0.793 53.223 54.000 0.027 0.000 1.038 114 D CB 1.047 41.864 40.800 0.028 0.000 1.142 114 D HN 0.501 nan 8.370 nan 0.000 0.575 115 A N -0.416 122.423 122.820 0.032 0.000 2.131 115 A HA 0.078 4.398 4.320 0.000 0.000 0.220 115 A C 1.954 179.556 177.584 0.031 0.000 1.158 115 A CA 1.881 53.945 52.037 0.045 0.000 0.665 115 A CB -1.139 17.905 19.000 0.074 0.000 0.795 115 A HN 0.638 nan 8.150 nan 0.000 0.460 116 A N -2.114 120.718 122.820 0.019 0.000 1.975 116 A HA 0.402 4.722 4.320 0.000 0.000 0.215 116 A C 1.939 179.510 177.584 -0.021 0.000 1.170 116 A CA 1.484 53.525 52.037 0.008 0.000 0.656 116 A CB -0.480 18.529 19.000 0.015 0.000 0.821 116 A HN 1.754 nan 8.150 nan 0.000 0.449 117 G N -2.347 106.438 108.800 -0.026 0.000 2.192 117 G HA2 0.019 3.979 3.960 0.000 0.000 0.193 117 G HA3 0.019 3.979 3.960 0.000 0.000 0.193 117 G C 0.637 175.525 174.900 -0.021 0.000 0.999 117 G CA 0.066 45.140 45.100 -0.044 0.000 0.659 117 G HN 1.343 nan 8.290 nan 0.000 0.503 118 G N 1.120 109.919 108.800 -0.002 0.000 2.396 118 G HA2 0.560 4.521 3.960 0.000 0.000 0.292 118 G HA3 0.560 4.521 3.960 0.000 0.000 0.292 118 G C 0.427 175.352 174.900 0.042 0.000 1.106 118 G CA 0.983 46.093 45.100 0.016 0.000 1.055 118 G HN 1.498 nan 8.290 nan 0.000 0.424 119 S N 1.426 117.165 115.700 0.065 0.000 2.433 119 S HA 0.661 5.131 4.470 0.000 0.000 0.310 119 S C -0.441 174.287 174.600 0.214 0.000 1.097 119 S CA -0.750 57.538 58.200 0.146 0.000 1.103 119 S CB 2.008 65.286 63.200 0.129 0.000 0.992 119 S HN 0.373 nan 8.310 nan 0.000 0.469 120 V N 3.334 123.357 119.914 0.182 0.000 2.540 120 V HA 0.476 4.596 4.120 0.000 0.000 0.302 120 V C 0.057 176.101 176.094 -0.084 0.000 1.035 120 V CA -0.790 61.560 62.300 0.083 0.000 0.873 120 V CB 1.629 33.471 31.823 0.032 0.000 0.992 120 V HN 1.027 nan 8.190 nan 0.000 0.428 121 E N 2.937 122.922 120.200 -0.359 0.000 2.331 121 E HA 0.466 4.816 4.350 0.000 0.000 0.272 121 E C -1.093 175.323 176.600 -0.306 0.000 1.036 121 E CA -0.174 55.769 56.400 -0.762 0.000 0.864 121 E CB 1.423 30.434 29.700 -1.149 0.000 1.035 121 E HN 0.793 nan 8.360 nan 0.000 0.408 122 D N 1.832 122.096 120.400 -0.227 0.000 2.812 122 D HA 0.267 4.907 4.640 0.000 0.000 0.318 122 D C 0.675 176.940 176.300 -0.059 0.000 1.234 122 D CA -0.563 53.395 54.000 -0.071 0.000 0.989 122 D CB 0.850 41.668 40.800 0.030 0.000 1.442 122 D HN 0.450 nan 8.370 nan 0.000 0.537 123 I N -0.156 120.399 120.570 -0.026 0.000 2.235 123 I HA 0.017 4.187 4.170 0.000 0.000 0.241 123 I C 0.119 176.129 176.117 -0.179 0.000 1.085 123 I CA 0.704 61.909 61.300 -0.158 0.000 1.378 123 I CB -0.181 37.610 38.000 -0.348 0.000 1.076 123 I HN 0.309 nan 8.210 nan 0.000 0.415 124 Y N 0.288 120.438 120.300 -0.250 0.000 2.609 124 Y HA 0.856 5.406 4.550 0.000 0.000 0.342 124 Y C -0.819 174.980 175.900 -0.167 0.000 1.058 124 Y CA -3.588 54.340 58.100 -0.288 0.000 1.055 124 Y CB 0.758 38.934 38.460 -0.473 0.000 1.292 124 Y HN -0.057 nan 8.280 nan 0.000 0.476 125 A N 0.876 123.646 122.820 -0.084 0.000 2.491 125 A HA 0.589 4.909 4.320 0.000 0.000 0.293 125 A C -1.422 176.010 177.584 -0.254 0.000 1.047 125 A CA -0.444 51.529 52.037 -0.106 0.000 0.735 125 A CB 1.388 20.412 19.000 0.040 0.000 1.281 125 A HN 0.876 nan 8.150 nan 0.000 0.398 126 S N 1.803 117.241 115.700 -0.437 0.000 2.498 126 S HA 0.651 5.121 4.470 0.000 0.000 0.324 126 S C 0.139 174.732 174.600 -0.012 0.000 1.071 126 S CA 0.205 58.214 58.200 -0.318 0.000 1.113 126 S CB 0.160 62.985 63.200 -0.625 0.000 0.976 126 S HN 1.400 nan 8.310 nan 0.000 0.462 127 T N 1.679 116.234 114.554 0.001 0.000 2.837 127 T HA 0.848 5.198 4.350 0.000 0.000 0.285 127 T C 0.407 175.130 174.700 0.038 0.000 0.984 127 T CA -0.108 62.019 62.100 0.045 0.000 1.049 127 T CB 1.057 69.952 68.868 0.045 0.000 0.947 127 T HN 1.287 nan 8.240 nan 0.000 0.472 128 G N 1.372 110.203 108.800 0.052 0.000 2.375 128 G HA2 0.184 4.144 3.960 0.000 0.000 0.663 128 G HA3 0.184 4.144 3.960 0.000 0.000 0.663 128 G C 0.496 175.435 174.900 0.064 0.000 1.391 128 G CA -0.020 45.112 45.100 0.053 0.000 0.949 128 G HN 1.436 nan 8.290 nan 0.000 0.646 129 S N -0.914 114.828 115.700 0.070 0.000 2.440 129 S HA 0.068 4.538 4.470 0.000 0.000 0.240 129 S C 1.923 176.609 174.600 0.143 0.000 1.014 129 S CA 2.122 60.373 58.200 0.085 0.000 0.980 129 S CB 0.052 63.302 63.200 0.083 0.000 0.775 129 S HN 2.136 nan 8.310 nan 0.000 0.499 130 G N 0.740 109.645 108.800 0.175 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 1.005 176.074 174.900 0.281 0.000 1.057 130 G CA 0.248 45.563 45.100 0.358 0.000 0.821 130 G HN 0.596 nan 8.290 nan 0.000 0.526 131 S N 0.895 116.665 115.700 0.116 0.000 2.428 131 S HA 0.014 4.484 4.470 0.000 0.000 0.230 131 S C -0.261 174.392 174.600 0.087 0.000 1.014 131 S CA 0.453 58.700 58.200 0.079 0.000 0.957 131 S CB -0.557 62.704 63.200 0.102 0.000 0.784 131 S HN 0.195 nan 8.310 nan 0.000 0.499 132 P HA 0.024 nan 4.420 nan 0.000 0.222 132 P C 0.657 177.789 177.300 -0.279 0.000 1.147 132 P CA 0.858 63.806 63.100 -0.253 0.000 0.790 132 P CB -0.157 31.223 31.700 -0.533 0.000 0.780 133 F N -1.473 118.504 119.950 0.046 0.000 2.179 133 F HA -0.069 4.458 4.527 0.000 0.000 0.292 133 F C 2.312 178.114 175.800 0.004 0.000 1.089 133 F CA 0.773 58.786 58.000 0.022 0.000 1.295 133 F CB -1.637 37.367 39.000 0.008 0.000 1.041 133 F HN -0.326 nan 8.300 nan 0.000 0.487 134 V N -1.071 118.931 119.914 0.147 0.000 2.469 134 V HA -0.313 3.807 4.120 0.000 0.000 0.251 134 V C 1.883 177.905 176.094 -0.120 0.000 1.064 134 V CA 1.700 63.989 62.300 -0.019 0.000 1.066 134 V CB -0.912 30.836 31.823 -0.125 0.000 0.667 134 V HN 0.315 nan 8.190 nan 0.000 0.461 135 Y N 1.037 121.269 120.300 -0.114 0.000 2.561 135 Y HA 0.121 4.672 4.550 0.000 0.000 0.291 135 Y C 2.237 178.070 175.900 -0.113 0.000 1.141 135 Y CA 0.777 58.757 58.100 -0.199 0.000 1.303 135 Y CB -0.510 37.820 38.460 -0.215 0.000 1.015 135 Y HN 0.245 nan 8.280 nan 0.000 0.547 136 G N -1.169 107.688 108.800 0.096 0.000 2.437 136 G HA2 -0.108 3.852 3.960 0.000 0.000 0.212 136 G HA3 -0.108 3.852 3.960 0.000 0.000 0.212 136 G C 1.702 176.656 174.900 0.090 0.000 1.174 136 G CA 0.857 46.010 45.100 0.087 0.000 0.811 136 G HN 0.185 nan 8.290 nan 0.000 0.537 137 V N 1.516 121.483 119.914 0.088 0.000 2.237 137 V HA -0.159 3.961 4.120 0.000 0.000 0.245 137 V C 2.901 179.058 176.094 0.106 0.000 1.046 137 V CA 1.545 63.895 62.300 0.084 0.000 1.007 137 V CB -0.784 31.080 31.823 0.069 0.000 0.638 137 V HN 0.299 nan 8.190 nan 0.000 0.445 138 L N -0.172 121.109 121.223 0.097 0.000 2.129 138 L HA -0.192 4.148 4.340 0.000 0.000 0.212 138 L C 2.333 179.410 176.870 0.345 0.000 1.087 138 L CA 1.348 56.321 54.840 0.220 0.000 0.757 138 L CB -0.588 41.511 42.059 0.066 0.000 0.896 138 L HN 0.378 nan 8.230 nan 0.000 0.434 139 E N -0.815 119.519 120.200 0.223 0.000 2.438 139 E HA -0.035 4.315 4.350 0.000 0.000 0.192 139 E C 1.096 177.795 176.600 0.165 0.000 1.110 139 E CA 0.265 56.802 56.400 0.228 0.000 0.893 139 E CB 0.313 30.105 29.700 0.153 0.000 0.990 139 E HN 0.220 nan 8.360 nan 0.000 0.490 140 S N -0.833 114.960 115.700 0.156 0.000 3.004 140 S HA 0.158 4.628 4.470 0.000 0.000 0.244 140 S C 0.582 175.242 174.600 0.099 0.000 0.870 140 S CA -0.252 58.012 58.200 0.107 0.000 1.267 140 S CB 0.216 63.465 63.200 0.082 0.000 1.208 140 S HN 0.126 nan 8.310 nan 0.000 0.624 141 Q N -0.542 119.340 119.800 0.136 0.000 1.892 141 Q HA 0.189 4.529 4.340 0.000 0.000 0.200 141 Q C -0.907 175.172 176.000 0.132 0.000 0.726 141 Q CA -0.221 55.648 55.803 0.110 0.000 0.853 141 Q CB 0.893 29.691 28.738 0.100 0.000 1.211 141 Q HN 0.589 nan 8.270 nan 0.000 0.420 142 Y N 1.352 121.695 120.300 0.072 0.000 2.299 142 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 142 Y C -0.643 175.236 175.900 -0.035 0.000 1.164 142 Y CA 0.055 58.168 58.100 0.021 0.000 1.234 142 Y CB 1.565 40.039 38.460 0.024 0.000 1.219 142 Y HN -0.178 nan 8.280 nan 0.000 0.497 143 S N 4.063 119.163 115.700 -1.001 0.000 2.614 143 S HA 0.250 4.720 4.470 0.000 0.000 0.275 143 S C 0.212 174.242 174.600 -0.950 0.000 1.161 143 S CA -0.676 57.062 58.200 -0.770 0.000 0.969 143 S CB 0.961 63.955 63.200 -0.343 0.000 1.059 143 S HN 0.898 nan 8.310 nan 0.000 0.482 144 E N 2.942 122.735 120.200 -0.677 0.000 2.147 144 E HA -0.244 4.106 4.350 0.000 0.000 0.199 144 E C 1.471 177.925 176.600 -0.244 0.000 1.005 144 E CA 1.700 57.880 56.400 -0.367 0.000 0.810 144 E CB -0.033 29.569 29.700 -0.164 0.000 0.736 144 E HN 0.600 nan 8.360 nan 0.000 0.460 145 K N 0.462 120.732 120.400 -0.217 0.000 2.009 145 K HA -0.089 4.231 4.320 0.000 0.000 0.210 145 K C 0.874 177.398 176.600 -0.127 0.000 1.049 145 K CA 0.542 56.745 56.287 -0.140 0.000 0.929 145 K CB -0.344 32.086 32.500 -0.117 0.000 0.714 145 K HN 0.106 nan 8.250 nan 0.000 0.440 146 M N 2.116 121.620 119.600 -0.161 0.000 2.053 146 M HA -0.174 4.306 4.480 0.000 0.000 0.413 146 M C 0.635 176.897 176.300 -0.064 0.000 0.959 146 M CA 0.771 56.003 55.300 -0.113 0.000 0.660 146 M CB -0.618 31.902 32.600 -0.134 0.000 1.712 146 M HN 0.369 nan 8.290 nan 0.000 0.524 147 T N -0.475 114.053 114.554 -0.043 0.000 2.849 147 T HA 0.334 4.684 4.350 0.000 0.000 0.284 147 T C 1.122 175.812 174.700 -0.017 0.000 1.004 147 T CA -0.979 61.104 62.100 -0.028 0.000 1.021 147 T CB 1.091 69.946 68.868 -0.023 0.000 1.013 147 T HN 0.447 nan 8.240 nan 0.000 0.527 148 V N 1.364 121.270 119.914 -0.014 0.000 2.380 148 V HA -0.155 3.965 4.120 0.000 0.000 0.251 148 V C 2.307 178.397 176.094 -0.006 0.000 1.063 148 V CA 2.136 64.430 62.300 -0.009 0.000 1.055 148 V CB -0.706 31.111 31.823 -0.010 0.000 0.657 148 V HN 0.885 nan 8.190 nan 0.000 0.455 149 D N -0.757 119.639 120.400 -0.007 0.000 2.240 149 D HA -0.056 4.584 4.640 0.000 0.000 0.206 149 D C 2.161 178.460 176.300 -0.002 0.000 0.963 149 D CA 0.591 54.588 54.000 -0.005 0.000 0.863 149 D CB 0.038 40.835 40.800 -0.006 0.000 0.973 149 D HN 0.534 nan 8.370 nan 0.000 0.501 150 E N 0.696 120.893 120.200 -0.005 0.000 2.204 150 E HA -0.089 4.261 4.350 0.000 0.000 0.195 150 E C 2.038 178.645 176.600 0.012 0.000 0.990 150 E CA 0.739 57.137 56.400 -0.003 0.000 0.821 150 E CB -0.011 29.679 29.700 -0.017 0.000 0.750 150 E HN 0.212 nan 8.360 nan 0.000 0.477 151 G N 0.922 109.732 108.800 0.017 0.000 2.434 151 G HA2 -0.227 3.733 3.960 0.000 0.000 0.214 151 G HA3 -0.227 3.733 3.960 0.000 0.000 0.214 151 G C 1.673 176.591 174.900 0.030 0.000 1.202 151 G CA 0.376 45.501 45.100 0.042 0.000 0.788 151 G HN 0.148 nan 8.290 nan 0.000 0.539 152 V N 1.038 120.959 119.914 0.011 0.000 2.660 152 V HA -0.182 3.938 4.120 0.000 0.000 0.257 152 V C 2.374 178.471 176.094 0.005 0.000 1.088 152 V CA 2.200 64.501 62.300 0.002 0.000 1.106 152 V CB -0.253 31.566 31.823 -0.006 0.000 0.686 152 V HN 0.372 nan 8.190 nan 0.000 0.481 153 D N -0.919 119.487 120.400 0.011 0.000 2.202 153 D HA -0.058 4.582 4.640 0.000 0.000 0.214 153 D C 1.987 178.299 176.300 0.020 0.000 0.967 153 D CA 0.975 54.982 54.000 0.011 0.000 0.871 153 D CB 0.082 40.887 40.800 0.008 0.000 1.020 153 D HN 0.370 nan 8.370 nan 0.000 0.474 154 L N 1.820 123.064 121.223 0.034 0.000 1.997 154 L HA -0.220 4.120 4.340 0.000 0.000 0.216 154 L C 2.602 179.499 176.870 0.044 0.000 1.074 154 L CA 1.831 56.703 54.840 0.054 0.000 0.763 154 L CB -0.927 41.191 42.059 0.097 0.000 0.890 154 L HN 0.018 nan 8.230 nan 0.000 0.434 155 V N -1.721 118.215 119.914 0.036 0.000 2.278 155 V HA -0.330 3.790 4.120 0.000 0.000 0.251 155 V C 2.401 178.496 176.094 0.002 0.000 1.062 155 V CA 2.342 64.649 62.300 0.012 0.000 1.038 155 V CB -1.107 30.715 31.823 -0.001 0.000 0.646 155 V HN 0.524 nan 8.190 nan 0.000 0.447 156 I N 0.197 120.768 120.570 0.003 0.000 2.163 156 I HA -0.192 3.978 4.170 0.000 0.000 0.240 156 I C 3.082 179.199 176.117 0.001 0.000 1.081 156 I CA 2.088 63.387 61.300 -0.002 0.000 1.353 156 I CB -0.512 37.486 38.000 -0.003 0.000 1.054 156 I HN 0.230 nan 8.210 nan 0.000 0.407 157 R N 0.857 121.362 120.500 0.008 0.000 2.185 157 R HA -0.204 4.136 4.340 0.000 0.000 0.247 157 R C 2.280 178.587 176.300 0.012 0.000 1.159 157 R CA 1.500 57.606 56.100 0.011 0.000 0.988 157 R CB -0.490 29.823 30.300 0.021 0.000 0.871 157 R HN 0.442 nan 8.270 nan 0.000 0.458 158 A N 1.303 124.130 122.820 0.013 0.000 1.831 158 A HA -0.054 4.266 4.320 0.000 0.000 0.213 158 A C 2.057 179.645 177.584 0.007 0.000 1.223 158 A CA 0.856 52.901 52.037 0.014 0.000 0.604 158 A CB -0.492 18.508 19.000 -0.000 0.000 0.878 158 A HN 0.159 nan 8.150 nan 0.000 0.450 159 I N 0.924 121.491 120.570 -0.005 0.000 2.761 159 I HA -0.225 3.945 4.170 0.000 0.000 0.266 159 I C 1.936 178.041 176.117 -0.020 0.000 1.239 159 I CA 1.177 62.472 61.300 -0.009 0.000 1.451 159 I CB -0.218 37.773 38.000 -0.015 0.000 1.096 159 I HN 0.207 nan 8.210 nan 0.000 0.465 160 S N 0.236 115.924 115.700 -0.020 0.000 2.478 160 S HA 0.162 4.632 4.470 0.000 0.000 0.222 160 S C 2.073 176.644 174.600 -0.047 0.000 1.008 160 S CA 0.753 58.935 58.200 -0.030 0.000 0.928 160 S CB 0.266 63.454 63.200 -0.020 0.000 0.781 160 S HN 0.544 nan 8.310 nan 0.000 0.518 161 A N 1.258 124.052 122.820 -0.044 0.000 1.997 161 A HA 0.572 4.892 4.320 0.000 0.000 0.212 161 A C 2.204 179.693 177.584 -0.159 0.000 1.178 161 A CA 0.889 52.883 52.037 -0.072 0.000 0.698 161 A CB -0.735 18.253 19.000 -0.021 0.000 0.842 161 A HN 0.421 nan 8.150 nan 0.000 0.458 162 A N 0.690 123.448 122.820 -0.104 0.000 1.877 162 A HA -0.169 4.151 4.320 0.000 0.000 0.216 162 A C 1.962 179.406 177.584 -0.233 0.000 1.186 162 A CA 1.828 53.776 52.037 -0.149 0.000 0.620 162 A CB -0.486 18.541 19.000 0.045 0.000 0.822 162 A HN 0.465 nan 8.150 nan 0.000 0.443 163 K N -0.454 119.868 120.400 -0.129 0.000 2.519 163 K HA -0.082 4.238 4.320 0.000 0.000 0.196 163 K C 1.449 177.961 176.600 -0.147 0.000 1.041 163 K CA 0.853 57.074 56.287 -0.110 0.000 0.954 163 K CB 0.043 32.503 32.500 -0.066 0.000 0.774 163 K HN 0.399 nan 8.250 nan 0.000 0.480 164 Q N -0.429 119.245 119.800 -0.209 0.000 2.356 164 Q HA 0.085 4.425 4.340 0.000 0.000 0.205 164 Q C 1.158 176.997 176.000 -0.269 0.000 0.901 164 Q CA 0.513 56.198 55.803 -0.197 0.000 0.938 164 Q CB 0.853 29.495 28.738 -0.161 0.000 1.081 164 Q HN 0.185 nan 8.270 nan 0.000 0.517 165 R N -0.722 119.506 120.500 -0.453 0.000 2.561 165 R HA 0.110 4.450 4.340 0.000 0.000 0.213 165 R C -0.112 176.002 176.300 -0.309 0.000 0.885 165 R CA 0.043 55.849 56.100 -0.491 0.000 1.002 165 R CB 0.115 29.814 30.300 -1.002 0.000 1.432 165 R HN 0.059 nan 8.270 nan 0.000 0.651 166 D N 2.014 122.229 120.400 -0.307 0.000 2.435 166 D HA 0.015 4.656 4.640 0.000 0.000 0.230 166 D C 1.019 177.311 176.300 -0.013 0.000 1.215 166 D CA 0.043 54.037 54.000 -0.010 0.000 0.947 166 D CB 0.850 41.713 40.800 0.105 0.000 1.048 166 D HN 0.081 nan 8.370 nan 0.000 0.512 167 S N 2.331 118.033 115.700 0.004 0.000 2.488 167 S HA -0.248 4.222 4.470 0.000 0.000 0.246 167 S C 1.723 176.327 174.600 0.006 0.000 0.992 167 S CA 0.775 58.974 58.200 -0.002 0.000 0.963 167 S CB -0.119 63.087 63.200 0.011 0.000 0.754 167 S HN 0.449 nan 8.310 nan 0.000 0.519 168 A N 0.288 123.123 122.820 0.025 0.000 2.169 168 A HA 0.507 4.827 4.320 0.000 0.000 0.210 168 A C 1.080 178.678 177.584 0.022 0.000 1.168 168 A CA -0.086 51.968 52.037 0.029 0.000 0.813 168 A CB 0.141 19.170 19.000 0.047 0.000 0.861 168 A HN 0.422 nan 8.150 nan 0.000 0.481 169 S N -0.951 114.758 115.700 0.015 0.000 2.549 169 S HA 0.729 5.199 4.470 0.000 0.000 0.297 169 S C 0.171 174.764 174.600 -0.012 0.000 1.115 169 S CA 0.051 58.255 58.200 0.008 0.000 1.059 169 S CB 1.697 64.906 63.200 0.016 0.000 1.046 169 S HN 0.964 nan 8.310 nan 0.000 0.506 170 G N -0.133 108.661 108.800 -0.010 0.000 2.340 170 G HA2 0.638 4.598 3.960 0.000 0.000 0.299 170 G HA3 0.638 4.598 3.960 0.000 0.000 0.299 170 G C -0.215 174.678 174.900 -0.010 0.000 1.291 170 G CA 0.390 45.479 45.100 -0.018 0.000 0.841 170 G HN 1.445 nan 8.290 nan 0.000 0.500 171 G N -1.061 107.732 108.800 -0.012 0.000 2.527 171 G HA2 0.277 4.237 3.960 0.000 0.000 0.227 171 G HA3 0.277 4.237 3.960 0.000 0.000 0.227 171 G C 0.383 175.279 174.900 -0.008 0.000 1.291 171 G CA 0.871 45.967 45.100 -0.006 0.000 0.904 171 G HN 1.874 nan 8.290 nan 0.000 0.577 172 M N -0.268 119.330 119.600 -0.004 0.000 1.801 172 M HA 0.746 5.226 4.480 0.000 0.000 0.198 172 M C 0.543 176.837 176.300 -0.010 0.000 1.248 172 M CA 0.158 55.455 55.300 -0.006 0.000 0.893 172 M CB 0.171 32.770 32.600 -0.001 0.000 1.199 172 M HN 0.587 nan 8.290 nan 0.000 0.482 173 I N 1.429 121.992 120.570 -0.011 0.000 2.719 173 I HA 0.189 4.359 4.170 0.000 0.000 0.275 173 I C -1.117 174.990 176.117 -0.016 0.000 1.228 173 I CA -0.670 60.621 61.300 -0.015 0.000 1.035 173 I CB 0.733 38.724 38.000 -0.015 0.000 1.286 173 I HN 0.446 nan 8.210 nan 0.000 0.531 174 D N 4.393 124.781 120.400 -0.020 0.000 2.450 174 D HA 0.265 4.905 4.640 0.000 0.000 0.247 174 D C -0.360 175.924 176.300 -0.027 0.000 1.162 174 D CA 0.643 54.632 54.000 -0.019 0.000 0.879 174 D CB 1.787 42.571 40.800 -0.027 0.000 1.163 174 D HN 0.057 nan 8.370 nan 0.000 0.472 175 V N 1.222 121.122 119.914 -0.024 0.000 3.007 175 V HA 0.846 4.966 4.120 0.000 0.000 0.311 175 V C -0.040 176.017 176.094 -0.061 0.000 1.120 175 V CA -0.817 61.459 62.300 -0.041 0.000 0.980 175 V CB 1.927 33.729 31.823 -0.034 0.000 1.033 175 V HN 0.694 nan 8.190 nan 0.000 0.429 176 A N 2.285 125.033 122.820 -0.120 0.000 2.569 176 A HA 0.994 5.314 4.320 0.000 0.000 0.290 176 A C -1.656 175.784 177.584 -0.241 0.000 1.136 176 A CA -0.690 51.204 52.037 -0.238 0.000 0.710 176 A CB 2.320 21.022 19.000 -0.496 0.000 1.303 176 A HN 0.929 nan 8.150 nan 0.000 0.413 177 V N 1.127 120.873 119.914 -0.280 0.000 2.655 177 V HA 0.338 4.458 4.120 0.000 0.000 0.301 177 V C -0.955 175.048 176.094 -0.152 0.000 1.082 177 V CA -0.080 62.117 62.300 -0.172 0.000 0.899 177 V CB 1.631 33.403 31.823 -0.085 0.000 1.014 177 V HN 0.737 nan 8.190 nan 0.000 0.429 178 I N 4.238 124.748 120.570 -0.099 0.000 2.304 178 I HA 0.454 4.624 4.170 0.000 0.000 0.291 178 I C 0.071 176.203 176.117 0.025 0.000 1.018 178 I CA 0.182 61.484 61.300 0.003 0.000 1.260 178 I CB 1.605 39.643 38.000 0.064 0.000 1.390 178 I HN 0.607 nan 8.210 nan 0.000 0.475 179 T N 5.208 119.794 114.554 0.053 0.000 2.841 179 T HA 0.246 4.596 4.350 0.000 0.000 0.283 179 T C 0.833 175.544 174.700 0.019 0.000 1.000 179 T CA -0.726 61.388 62.100 0.023 0.000 0.977 179 T CB 2.242 71.124 68.868 0.023 0.000 0.979 179 T HN 0.458 nan 8.240 nan 0.000 0.446 180 R N 2.420 122.885 120.500 -0.058 0.000 2.170 180 R HA -0.095 4.245 4.340 0.000 0.000 0.242 180 R C 1.963 178.218 176.300 -0.075 0.000 1.145 180 R CA 1.693 57.697 56.100 -0.161 0.000 0.984 180 R CB -0.282 29.927 30.300 -0.152 0.000 0.869 180 R HN 0.692 nan 8.270 nan 0.000 0.455 181 K N -0.619 119.781 120.400 0.000 0.000 2.044 181 K HA -0.055 4.265 4.320 0.000 0.000 0.204 181 K C 0.598 177.255 176.600 0.096 0.000 1.045 181 K CA 1.581 57.892 56.287 0.039 0.000 0.951 181 K CB 0.072 32.586 32.500 0.022 0.000 0.738 181 K HN 0.159 nan 8.250 nan 0.000 0.443 182 D N 0.348 120.807 120.400 0.098 0.000 2.349 182 D HA 0.100 4.740 4.640 0.000 0.000 0.214 182 D C 0.836 177.242 176.300 0.176 0.000 1.063 182 D CA 0.742 54.810 54.000 0.113 0.000 0.847 182 D CB 0.591 41.434 40.800 0.071 0.000 0.933 182 D HN 0.495 nan 8.370 nan 0.000 0.513 183 G N 1.440 110.409 108.800 0.282 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 -0.296 174.764 174.900 0.266 0.000 1.333 183 G CA -0.410 44.942 45.100 0.419 0.000 0.904 183 G HN 0.297 nan 8.290 nan 0.000 0.569 184 Y N -0.293 120.080 120.300 0.123 0.000 2.717 184 Y HA 0.389 4.939 4.550 0.000 0.000 0.330 184 Y C 0.561 176.492 175.900 0.052 0.000 1.217 184 Y CA 0.592 58.738 58.100 0.077 0.000 1.506 184 Y CB 0.409 38.899 38.460 0.049 0.000 1.268 184 Y HN 0.668 nan 8.280 nan 0.000 0.561 185 V N 7.504 127.439 119.914 0.035 0.000 2.610 185 V HA 0.145 4.266 4.120 0.000 0.000 0.288 185 V C -0.547 175.533 176.094 -0.022 0.000 1.055 185 V CA -1.088 61.270 62.300 0.098 0.000 0.902 185 V CB 1.430 33.283 31.823 0.051 0.000 1.030 185 V HN 0.759 nan 8.190 nan 0.000 0.448 186 Q N 3.976 123.850 119.800 0.123 0.000 2.293 186 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 186 Q C -0.764 175.260 176.000 0.041 0.000 0.930 186 Q CA -0.511 55.337 55.803 0.074 0.000 0.893 186 Q CB 1.249 30.106 28.738 0.198 0.000 1.215 186 Q HN 0.714 nan 8.270 nan 0.000 0.425 187 L N 4.228 125.457 121.223 0.010 0.000 2.436 187 L HA 0.418 4.758 4.340 0.000 0.000 0.265 187 L C -2.026 174.856 176.870 0.019 0.000 1.168 187 L CA -2.177 52.669 54.840 0.009 0.000 0.815 187 L CB 0.053 42.109 42.059 -0.005 0.000 1.109 187 L HN 0.551 nan 8.230 nan 0.000 0.462 188 P HA 0.163 nan 4.420 nan 0.000 0.278 188 P C 0.450 177.758 177.300 0.013 0.000 1.238 188 P CA -0.365 62.746 63.100 0.018 0.000 0.794 188 P CB 0.887 32.597 31.700 0.016 0.000 0.955 189 T N 0.724 115.286 114.554 0.013 0.000 2.635 189 T HA -0.217 4.133 4.350 0.000 0.000 0.267 189 T C 1.344 176.047 174.700 0.006 0.000 1.040 189 T CA 2.103 64.208 62.100 0.009 0.000 1.156 189 T CB -0.925 67.949 68.868 0.010 0.000 0.863 189 T HN 0.646 nan 8.240 nan 0.000 0.430 190 D N 1.412 121.815 120.400 0.006 0.000 2.133 190 D HA -0.271 4.369 4.640 0.000 0.000 0.192 190 D C 2.094 178.396 176.300 0.003 0.000 1.001 190 D CA 1.686 55.688 54.000 0.004 0.000 0.844 190 D CB -0.794 40.009 40.800 0.005 0.000 0.944 190 D HN 0.488 nan 8.370 nan 0.000 0.447 191 Q N -0.036 119.766 119.800 0.004 0.000 2.135 191 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 191 Q C 2.392 178.392 176.000 0.000 0.000 0.981 191 Q CA 1.133 56.937 55.803 0.002 0.000 0.856 191 Q CB 0.022 28.762 28.738 0.003 0.000 0.902 191 Q HN 0.295 nan 8.270 nan 0.000 0.425 192 I N 0.888 121.458 120.570 0.000 0.000 2.252 192 I HA -0.209 3.961 4.170 0.000 0.000 0.245 192 I C 1.978 178.094 176.117 -0.003 0.000 1.102 192 I CA 1.440 62.739 61.300 -0.002 0.000 1.385 192 I CB -1.134 36.864 38.000 -0.003 0.000 1.064 192 I HN 0.350 nan 8.210 nan 0.000 0.414 193 E N 0.763 120.962 120.200 -0.002 0.000 2.110 193 E HA -0.157 4.193 4.350 0.000 0.000 0.193 193 E C 2.303 178.902 176.600 -0.002 0.000 0.988 193 E CA 1.432 57.830 56.400 -0.002 0.000 0.804 193 E CB -0.073 29.626 29.700 -0.002 0.000 0.745 193 E HN 0.370 nan 8.360 nan 0.000 0.458 194 S N 0.988 116.687 115.700 -0.001 0.000 2.359 194 S HA -0.194 4.276 4.470 0.000 0.000 0.222 194 S C 1.835 176.434 174.600 -0.002 0.000 1.038 194 S CA 1.090 59.289 58.200 -0.001 0.000 1.051 194 S CB -0.226 62.973 63.200 -0.001 0.000 0.944 194 S HN 0.237 nan 8.310 nan 0.000 0.433 195 R N 0.921 121.419 120.500 -0.002 0.000 2.096 195 R HA -0.102 4.238 4.340 0.000 0.000 0.240 195 R C 2.244 178.542 176.300 -0.003 0.000 1.139 195 R CA 1.347 57.445 56.100 -0.002 0.000 0.952 195 R CB -1.282 29.017 30.300 -0.003 0.000 0.854 195 R HN 0.456 nan 8.270 nan 0.000 0.436 196 I N 0.779 121.346 120.570 -0.004 0.000 2.039 196 I HA -0.333 3.837 4.170 0.000 0.000 0.233 196 I C 2.718 178.831 176.117 -0.005 0.000 1.040 196 I CA 1.521 62.818 61.300 -0.005 0.000 1.308 196 I CB -0.528 37.468 38.000 -0.007 0.000 1.035 196 I HN 0.139 nan 8.210 nan 0.000 0.392 197 R N 1.012 121.509 120.500 -0.005 0.000 2.178 197 R HA -0.289 4.051 4.340 0.000 0.000 0.257 197 R C 2.287 178.585 176.300 -0.004 0.000 1.163 197 R CA 2.482 58.580 56.100 -0.004 0.000 0.981 197 R CB -0.561 29.737 30.300 -0.004 0.000 0.878 197 R HN 0.552 nan 8.270 nan 0.000 0.454 198 K N 0.688 121.087 120.400 -0.003 0.000 2.025 198 K HA -0.130 4.190 4.320 0.000 0.000 0.207 198 K C 2.030 178.629 176.600 -0.002 0.000 1.049 198 K CA 1.414 57.699 56.287 -0.003 0.000 0.933 198 K CB -0.434 32.065 32.500 -0.002 0.000 0.714 198 K HN 0.119 nan 8.250 nan 0.000 0.438 199 L N 0.097 121.319 121.223 -0.002 0.000 1.955 199 L HA -0.076 4.264 4.340 0.000 0.000 0.213 199 L C 1.650 178.518 176.870 -0.003 0.000 1.072 199 L CA 1.742 56.581 54.840 -0.002 0.000 0.755 199 L CB -0.655 41.403 42.059 -0.002 0.000 0.888 199 L HN 0.790 nan 8.230 nan 0.000 0.432 200 G N -1.308 107.489 108.800 -0.005 0.000 2.665 200 G HA2 0.000 3.961 3.960 0.000 0.000 0.220 200 G HA3 0.000 3.961 3.960 0.000 0.000 0.220 200 G C -0.379 174.515 174.900 -0.009 0.000 1.002 200 G CA -0.685 44.411 45.100 -0.006 0.000 0.893 200 G HN 0.054 nan 8.290 nan 0.000 0.586 201 L N 1.008 122.225 121.223 -0.010 0.000 2.400 201 L HA 0.857 5.197 4.340 0.000 0.000 0.264 201 L C 0.646 177.507 176.870 -0.014 0.000 1.061 201 L CA -1.434 53.397 54.840 -0.014 0.000 0.799 201 L CB 1.604 43.653 42.059 -0.016 0.000 1.240 201 L HN 0.306 nan 8.230 nan 0.000 0.461 202 I N 0.709 121.269 120.570 -0.017 0.000 2.468 202 I HA 0.775 4.945 4.170 0.000 0.000 0.285 202 I C -0.728 175.377 176.117 -0.019 0.000 1.039 202 I CA -0.654 60.636 61.300 -0.016 0.000 1.074 202 I CB 1.910 39.901 38.000 -0.016 0.000 1.228 202 I HN 0.674 nan 8.210 nan 0.000 0.436 203 L N 0.000 121.213 121.223 -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 -0.017 0.000 0.813 203 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502