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 1pma_1_R 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 0.000 174.734 174.700 0.057 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.893 68.868 0.042 0.000 0.612 2 T N 8.075 122.660 114.554 0.053 0.000 2.952 2 T HA 0.729 nan 4.350 nan 0.000 0.305 2 T C -2.580 172.143 174.700 0.038 0.000 1.064 2 T CA -1.348 60.786 62.100 0.057 0.000 1.008 2 T CB 2.539 71.455 68.868 0.079 0.000 1.078 2 T HN 0.261 8.848 8.240 0.043 -0.320 0.459 3 T N 3.475 118.051 114.554 0.035 0.000 2.883 3 T HA 1.014 nan 4.350 nan 0.000 0.296 3 T C -2.844 171.862 174.700 0.011 0.000 1.117 3 T CA -2.476 59.637 62.100 0.022 0.000 1.006 3 T CB 3.761 72.648 68.868 0.031 0.000 1.191 3 T HN 0.491 8.758 8.240 0.045 0.000 0.508 4 V N 0.319 120.231 119.914 -0.004 0.000 2.924 4 V HA 0.806 nan 4.120 nan 0.000 0.300 4 V C -2.555 173.528 176.094 -0.019 0.000 1.227 4 V CA -1.396 60.886 62.300 -0.029 0.000 0.954 4 V CB 3.999 35.786 31.823 -0.061 0.000 1.055 4 V HN 0.592 8.781 8.190 -0.000 0.000 0.429 5 G N 6.245 115.035 108.800 -0.016 0.000 2.513 5 G HA2 1.015 nan 3.960 nan 0.000 0.317 5 G HA3 1.015 nan 3.960 nan 0.000 0.317 5 G C -3.453 171.433 174.900 -0.023 0.000 1.277 5 G CA -1.743 43.355 45.100 -0.002 0.000 0.955 5 G HN 0.591 8.865 8.290 -0.026 0.000 0.484 6 I N 1.774 122.323 120.570 -0.035 0.000 2.686 6 I HA 0.843 nan 4.170 nan 0.000 0.295 6 I C -2.429 173.662 176.117 -0.042 0.000 1.114 6 I CA -2.055 59.197 61.300 -0.080 0.000 1.038 6 I CB 3.851 41.759 38.000 -0.154 0.000 1.238 6 I HN 0.779 8.977 8.210 -0.021 0.000 0.420 7 T N 8.486 123.015 114.554 -0.041 0.000 2.867 7 T HA 0.927 nan 4.350 nan 0.000 0.282 7 T C -1.666 173.095 174.700 0.101 0.000 1.000 7 T CA -0.512 61.599 62.100 0.017 0.000 1.042 7 T CB 0.973 69.849 68.868 0.012 0.000 0.973 7 T HN 0.604 8.792 8.240 -0.086 0.000 0.465 8 L N 0.482 121.752 121.223 0.078 0.000 2.591 8 L HA 0.690 nan 4.340 nan 0.000 0.257 8 L C -0.714 176.174 176.870 0.030 0.000 0.935 8 L CA -0.590 54.307 54.840 0.095 0.000 0.873 8 L CB 1.946 44.075 42.059 0.116 0.000 1.397 8 L HN 0.165 8.416 8.230 0.034 0.000 0.414 9 K N 5.772 126.183 120.400 0.018 0.000 3.999 9 K HA -0.506 nan 4.320 nan 0.000 0.269 9 K C -0.524 176.064 176.600 -0.020 0.000 0.686 9 K CA 2.297 58.581 56.287 -0.006 0.000 1.053 9 K CB -0.506 31.988 32.500 -0.010 0.000 0.744 9 K HN 0.713 8.981 8.250 0.030 0.000 0.793 10 D N -0.970 119.417 120.400 -0.022 0.000 2.788 10 D HA 0.214 nan 4.640 nan 0.000 0.289 10 D C -2.015 174.266 176.300 -0.032 0.000 1.340 10 D CA -0.305 53.674 54.000 -0.034 0.000 0.831 10 D CB -0.190 40.591 40.800 -0.033 0.000 1.103 10 D HN -0.045 8.316 8.370 -0.016 0.000 0.476 11 A N -2.344 120.462 122.820 -0.024 0.000 2.564 11 A HA 0.791 nan 4.320 nan 0.000 0.291 11 A C -3.241 174.339 177.584 -0.007 0.000 1.102 11 A CA -0.341 51.687 52.037 -0.015 0.000 0.660 11 A CB 3.497 22.491 19.000 -0.011 0.000 1.283 11 A HN 0.211 8.349 8.150 -0.020 0.000 0.430 12 V N -1.214 118.701 119.914 0.003 0.000 2.686 12 V HA 0.897 nan 4.120 nan 0.000 0.306 12 V C -2.541 173.555 176.094 0.004 0.000 1.065 12 V CA -1.691 60.616 62.300 0.012 0.000 0.894 12 V CB 3.293 35.138 31.823 0.037 0.000 1.004 12 V HN 0.086 8.280 8.190 0.006 0.000 0.424 13 I N 8.384 128.950 120.570 -0.005 0.000 2.603 13 I HA 0.898 nan 4.170 nan 0.000 0.300 13 I C -1.619 174.488 176.117 -0.016 0.000 1.017 13 I CA -1.317 59.968 61.300 -0.024 0.000 1.098 13 I CB 3.703 41.684 38.000 -0.030 0.000 1.279 13 I HN 0.424 8.631 8.210 -0.004 0.000 0.437 14 M N 2.918 122.504 119.600 -0.023 0.000 2.378 14 M HA 0.778 nan 4.480 nan 0.000 0.289 14 M C -2.469 173.818 176.300 -0.022 0.000 1.136 14 M CA -0.625 54.673 55.300 -0.004 0.000 0.917 14 M CB 4.687 37.313 32.600 0.042 0.000 1.669 14 M HN 0.820 9.081 8.290 -0.049 0.000 0.461 15 A N 0.902 123.710 122.820 -0.019 0.000 2.594 15 A HA 1.002 nan 4.320 nan 0.000 0.291 15 A C -2.638 174.935 177.584 -0.018 0.000 1.105 15 A CA -1.102 50.919 52.037 -0.026 0.000 0.694 15 A CB 3.927 22.908 19.000 -0.032 0.000 1.291 15 A HN 0.719 8.861 8.150 -0.012 0.000 0.410 16 T N -4.547 109.993 114.554 -0.024 0.000 2.802 16 T HA 0.727 nan 4.350 nan 0.000 0.311 16 T C -1.522 173.167 174.700 -0.019 0.000 1.405 16 T CA -1.032 61.058 62.100 -0.016 0.000 1.016 16 T CB 3.070 71.922 68.868 -0.026 0.000 1.352 16 T HN 0.209 8.429 8.240 -0.033 0.000 0.498 17 E N 2.165 122.361 120.200 -0.006 0.000 3.837 17 E HA 0.742 nan 4.350 nan 0.000 0.280 17 E C -0.258 176.335 176.600 -0.012 0.000 1.282 17 E CA -1.434 54.963 56.400 -0.005 0.000 1.431 17 E CB 1.669 31.374 29.700 0.009 0.000 1.509 17 E HN -0.038 8.324 8.360 0.004 0.000 0.728 18 R N -5.711 114.787 120.500 -0.004 0.000 2.481 18 R HA 0.230 nan 4.340 nan 0.000 0.396 18 R C -0.937 175.370 176.300 0.011 0.000 0.950 18 R CA -0.798 55.298 56.100 -0.006 0.000 1.095 18 R CB 0.825 31.109 30.300 -0.026 0.000 1.472 18 R HN -0.071 8.201 8.270 0.003 0.000 0.628 19 R N 2.131 122.643 120.500 0.020 0.000 2.254 19 R HA 0.598 nan 4.340 nan 0.000 0.318 19 R C -2.037 174.282 176.300 0.032 0.000 1.031 19 R CA -0.248 55.868 56.100 0.028 0.000 0.905 19 R CB 2.193 32.508 30.300 0.026 0.000 1.050 19 R HN 0.038 8.664 8.270 0.019 -0.344 0.456 20 V N 5.261 125.200 119.914 0.043 0.000 2.384 20 V HA 0.633 nan 4.120 nan 0.000 0.287 20 V C -2.878 173.216 176.094 0.000 0.000 1.020 20 V CA -1.986 60.339 62.300 0.042 0.000 0.850 20 V CB 2.607 34.475 31.823 0.074 0.000 0.987 20 V HN 0.617 8.841 8.190 0.057 0.000 0.436 21 T N 7.873 122.415 114.554 -0.019 0.000 2.916 21 T HA 0.572 nan 4.350 nan 0.000 0.292 21 T C -1.435 173.224 174.700 -0.069 0.000 1.055 21 T CA -1.487 60.572 62.100 -0.067 0.000 1.009 21 T CB 2.043 70.901 68.868 -0.017 0.000 1.118 21 T HN 0.252 8.494 8.240 0.003 0.000 0.497 22 M N 7.234 126.763 119.600 -0.118 0.000 2.158 22 M HA 0.237 nan 4.480 nan 0.000 0.326 22 M C -0.630 175.687 176.300 0.028 0.000 1.014 22 M CA -0.637 54.627 55.300 -0.059 0.000 0.961 22 M CB -0.622 31.906 32.600 -0.120 0.000 1.327 22 M HN 0.151 8.328 8.290 -0.188 0.000 0.393 23 E N 2.688 122.909 120.200 0.035 0.000 3.125 23 E HA -0.568 nan 4.350 nan 0.000 0.382 23 E C -0.022 176.619 176.600 0.068 0.000 1.439 23 E CA 2.590 59.023 56.400 0.055 0.000 1.240 23 E CB -1.713 28.027 29.700 0.067 0.000 1.589 23 E HN 0.790 9.162 8.360 0.020 0.000 0.491 24 N N 0.194 118.953 118.700 0.099 0.000 2.273 24 N HA 0.020 nan 4.740 nan 0.000 0.192 24 N C -0.199 175.414 175.510 0.172 0.000 1.132 24 N CA 0.208 53.319 53.050 0.102 0.000 0.887 24 N CB 0.956 39.491 38.487 0.080 0.000 1.048 24 N HN 0.010 8.459 8.380 0.116 0.000 0.490 25 F N 4.487 124.435 119.950 -0.003 0.000 2.541 25 F HA 0.051 nan 4.527 nan 0.000 0.347 25 F C -1.550 174.237 175.800 -0.023 0.000 1.242 25 F CA -2.691 55.300 58.000 -0.015 0.000 1.123 25 F CB -1.057 37.931 39.000 -0.019 0.000 1.354 25 F HN -0.597 7.861 8.300 0.264 0.000 0.621 26 I N 8.434 129.139 120.570 0.225 0.000 2.471 26 I HA -0.081 nan 4.170 nan 0.000 0.294 26 I C -1.132 174.893 176.117 -0.154 0.000 1.123 26 I CA 0.119 61.417 61.300 -0.003 0.000 1.336 26 I CB -0.205 37.826 38.000 0.052 0.000 1.430 26 I HN -0.025 8.377 8.210 0.320 0.000 0.533 27 M N 8.693 127.954 119.600 -0.565 0.000 2.501 27 M HA 0.010 nan 4.480 nan 0.000 0.261 27 M C -0.947 174.933 176.300 -0.699 0.000 1.129 27 M CA 0.951 55.761 55.300 -0.816 0.000 1.126 27 M CB 1.335 33.177 32.600 -1.264 0.000 1.359 27 M HN 0.284 8.270 8.290 -0.507 0.000 0.471 28 H N -1.481 117.515 119.070 -0.123 0.000 2.744 28 H HA 0.382 nan 4.556 nan 0.000 0.339 28 H C -0.882 174.428 175.328 -0.030 0.000 1.004 28 H CA -0.562 55.452 56.048 -0.057 0.000 1.257 28 H CB 2.140 31.870 29.762 -0.054 0.000 1.552 28 H HN -0.166 8.010 8.280 -0.173 0.000 0.522 29 K N 3.265 123.722 120.400 0.095 0.000 2.314 29 K HA -0.064 nan 4.320 nan 0.000 0.198 29 K C -0.699 175.929 176.600 0.047 0.000 1.045 29 K CA 2.129 58.450 56.287 0.056 0.000 0.988 29 K CB 0.719 33.245 32.500 0.043 0.000 0.783 29 K HN 0.467 8.778 8.250 0.102 0.000 0.484 30 N N -2.829 115.904 118.700 0.054 0.000 2.790 30 N HA 0.205 nan 4.740 nan 0.000 0.256 30 N C -0.791 174.722 175.510 0.005 0.000 1.409 30 N CA -0.373 52.690 53.050 0.022 0.000 0.799 30 N CB 0.862 39.358 38.487 0.015 0.000 1.170 30 N HN -0.675 7.755 8.380 0.084 0.000 0.507 31 G N 0.880 109.681 108.800 0.002 0.000 2.535 31 G HA2 0.134 nan 3.960 nan 0.000 0.303 31 G HA3 0.134 nan 3.960 nan 0.000 0.303 31 G C -2.093 172.780 174.900 -0.044 0.000 1.237 31 G CA -0.644 44.446 45.100 -0.017 0.000 0.986 31 G HN 0.395 8.589 8.290 0.012 0.102 0.494 32 K N -0.992 119.372 120.400 -0.059 0.000 2.376 32 K HA 0.186 nan 4.320 nan 0.000 0.257 32 K C -0.863 175.569 176.600 -0.281 0.000 0.939 32 K CA -0.842 55.329 56.287 -0.194 0.000 0.809 32 K CB 1.318 33.679 32.500 -0.232 0.000 1.121 32 K HN -0.120 8.125 8.250 -0.008 0.000 0.425 33 K N 3.499 123.691 120.400 -0.346 0.000 2.483 33 K HA 0.098 nan 4.320 nan 0.000 0.206 33 K C -2.025 174.383 176.600 -0.320 0.000 1.086 33 K CA -0.070 56.083 56.287 -0.224 0.000 1.052 33 K CB 1.329 33.800 32.500 -0.049 0.000 0.904 33 K HN 0.578 8.649 8.250 -0.299 0.000 0.557 34 L N -1.002 119.859 121.223 -0.603 0.000 2.362 34 L HA 0.532 nan 4.340 nan 0.000 0.275 34 L C -1.519 174.989 176.870 -0.604 0.000 0.998 34 L CA -0.602 54.034 54.840 -0.340 0.000 0.820 34 L CB 2.334 44.312 42.059 -0.134 0.000 1.270 34 L HN -0.694 7.107 8.230 -0.716 0.000 0.415 35 F N 4.504 124.490 119.950 0.060 0.000 2.569 35 F HA 0.317 nan 4.527 nan 0.000 0.312 35 F C -1.705 174.023 175.800 -0.122 0.000 1.109 35 F CA -1.081 56.913 58.000 -0.009 0.000 0.919 35 F CB 4.099 43.075 39.000 -0.041 0.000 1.211 35 F HN 0.618 9.047 8.300 0.215 0.000 0.446 36 Q N 3.176 122.873 119.800 -0.171 0.000 2.288 36 Q HA 0.323 nan 4.340 nan 0.000 0.254 36 Q C -1.217 174.620 176.000 -0.272 0.000 0.932 36 Q CA 0.415 55.785 55.803 -0.721 0.000 0.902 36 Q CB 0.865 28.931 28.738 -1.121 0.000 1.203 36 Q HN 0.284 8.524 8.270 -0.051 0.000 0.415 37 I N 5.228 125.664 120.570 -0.224 0.000 4.288 37 I HA 0.102 nan 4.170 nan 0.000 0.331 37 I C -1.644 174.402 176.117 -0.118 0.000 1.322 37 I CA -0.129 61.097 61.300 -0.123 0.000 1.149 37 I CB 1.558 39.515 38.000 -0.071 0.000 1.112 37 I HN 0.901 8.839 8.210 -0.270 0.110 0.403 38 D N -2.713 117.603 120.400 -0.141 0.000 2.720 38 D HA 0.123 nan 4.640 nan 0.000 0.239 38 D C -0.168 176.055 176.300 -0.129 0.000 1.218 38 D CA -0.280 53.656 54.000 -0.108 0.000 0.748 38 D CB 2.579 43.341 40.800 -0.064 0.000 1.387 38 D HN -0.773 7.481 8.370 -0.194 0.000 0.438 39 T N -0.861 113.591 114.554 -0.170 0.000 2.701 39 T HA -0.302 nan 4.350 nan 0.000 0.265 39 T C 0.273 174.807 174.700 -0.276 0.000 1.032 39 T CA 2.887 64.810 62.100 -0.295 0.000 1.158 39 T CB -0.168 68.405 68.868 -0.492 0.000 0.854 39 T HN 0.418 8.568 8.240 -0.149 0.000 0.463 40 Y N -1.856 118.473 120.300 0.047 0.000 2.734 40 Y HA 0.458 nan 4.550 nan 0.000 0.278 40 Y C -1.895 174.061 175.900 0.092 0.000 1.108 40 Y CA -2.531 55.619 58.100 0.083 0.000 1.211 40 Y CB -0.732 37.770 38.460 0.068 0.000 1.182 40 Y HN -0.565 7.689 8.280 -0.016 0.016 0.547 41 T N -0.487 114.175 114.554 0.180 0.000 2.885 41 T HA 0.646 nan 4.350 nan 0.000 0.322 41 T C -2.257 172.478 174.700 0.058 0.000 1.387 41 T CA -1.011 61.175 62.100 0.143 0.000 1.041 41 T CB 3.098 72.022 68.868 0.094 0.000 1.287 41 T HN 0.409 8.557 8.240 0.088 0.144 0.491 42 G N 2.309 111.193 108.800 0.139 0.000 2.725 42 G HA2 1.037 nan 3.960 nan 0.000 0.288 42 G HA3 1.037 nan 3.960 nan 0.000 0.288 42 G C -3.580 171.401 174.900 0.134 0.000 1.399 42 G CA -1.204 43.973 45.100 0.128 0.000 0.859 42 G HN 0.760 9.157 8.290 0.178 0.000 0.479 43 M N -1.320 118.371 119.600 0.151 0.000 2.470 43 M HA 0.652 nan 4.480 nan 0.000 0.285 43 M C -2.612 173.804 176.300 0.194 0.000 1.213 43 M CA -0.516 54.869 55.300 0.141 0.000 0.901 43 M CB 4.790 37.444 32.600 0.090 0.000 1.718 43 M HN 0.622 9.018 8.290 0.177 0.000 0.469 44 T N 1.619 116.262 114.554 0.149 0.000 2.792 44 T HA 0.727 nan 4.350 nan 0.000 0.280 44 T C -1.537 173.247 174.700 0.140 0.000 0.990 44 T CA -2.189 59.995 62.100 0.140 0.000 0.960 44 T CB 1.310 70.228 68.868 0.084 0.000 0.939 44 T HN 0.889 9.093 8.240 0.119 0.107 0.439 45 I N 6.789 127.472 120.570 0.189 0.000 2.440 45 I HA 0.248 nan 4.170 nan 0.000 0.294 45 I C -1.931 174.247 176.117 0.101 0.000 0.995 45 I CA -0.695 60.696 61.300 0.152 0.000 1.306 45 I CB 1.991 40.141 38.000 0.250 0.000 1.407 45 I HN -0.003 8.342 8.210 0.225 0.000 0.501 46 A N 5.654 128.515 122.820 0.069 0.000 2.512 46 A HA 0.258 nan 4.320 nan 0.000 0.294 46 A C -2.137 175.473 177.584 0.045 0.000 1.054 46 A CA -0.019 52.051 52.037 0.056 0.000 0.756 46 A CB 2.436 21.468 19.000 0.053 0.000 1.293 46 A HN 0.033 8.218 8.150 0.057 0.000 0.395 47 G N 0.724 109.548 108.800 0.041 0.000 2.247 47 G HA2 -0.046 nan 3.960 nan 0.000 0.229 47 G HA3 -0.046 nan 3.960 nan 0.000 0.229 47 G C -2.320 172.600 174.900 0.033 0.000 1.345 47 G CA 0.166 45.287 45.100 0.036 0.000 1.100 47 G HN -0.277 8.039 8.290 0.043 0.000 0.473 48 L N 3.071 124.314 121.223 0.033 0.000 2.418 48 L HA 0.300 nan 4.340 nan 0.000 0.274 48 L C 1.259 178.144 176.870 0.025 0.000 1.135 48 L CA -0.705 54.152 54.840 0.028 0.000 0.870 48 L CB 0.709 42.786 42.059 0.029 0.000 1.154 48 L HN -0.034 8.218 8.230 0.036 0.000 0.462 49 V N 5.728 125.654 119.914 0.021 0.000 2.231 49 V HA -0.459 nan 4.120 nan 0.000 0.250 49 V C 1.771 177.863 176.094 -0.003 0.000 1.058 49 V CA 3.433 65.742 62.300 0.014 0.000 1.022 49 V CB -2.064 29.767 31.823 0.013 0.000 0.640 49 V HN 0.511 8.714 8.190 0.023 0.000 0.445 50 G N -1.429 107.371 108.800 -0.001 0.000 2.599 50 G HA2 -0.421 nan 3.960 nan 0.000 0.219 50 G HA3 -0.421 nan 3.960 nan 0.000 0.219 50 G C 0.978 175.869 174.900 -0.015 0.000 1.193 50 G CA 2.824 47.918 45.100 -0.010 0.000 0.778 50 G HN 0.357 8.650 8.290 0.005 0.000 0.589 51 D N 2.549 122.965 120.400 0.027 0.000 2.123 51 D HA -0.311 nan 4.640 nan 0.000 0.196 51 D C 2.019 178.287 176.300 -0.053 0.000 0.992 51 D CA 2.940 56.991 54.000 0.085 0.000 0.833 51 D CB -0.719 40.197 40.800 0.193 0.000 0.954 51 D HN -0.341 8.049 8.370 0.033 0.000 0.455 52 A N -0.230 122.562 122.820 -0.047 0.000 1.859 52 A HA -0.404 nan 4.320 nan 0.000 0.217 52 A C 2.297 179.777 177.584 -0.173 0.000 1.198 52 A CA 3.198 55.183 52.037 -0.086 0.000 0.629 52 A CB -0.729 18.262 19.000 -0.015 0.000 0.830 52 A HN 0.019 8.104 8.150 -0.008 0.060 0.446 53 Q N -1.910 117.799 119.800 -0.152 0.000 2.020 53 Q HA -0.389 nan 4.340 nan 0.000 0.202 53 Q C 2.368 178.204 176.000 -0.273 0.000 0.982 53 Q CA 3.332 59.004 55.803 -0.218 0.000 0.838 53 Q CB -0.022 28.636 28.738 -0.133 0.000 0.899 53 Q HN 0.072 8.287 8.270 -0.092 0.000 0.423 54 V N 1.084 120.840 119.914 -0.263 0.000 2.392 54 V HA -0.362 nan 4.120 nan 0.000 0.249 54 V C 1.570 177.281 176.094 -0.639 0.000 1.059 54 V CA 3.688 65.746 62.300 -0.403 0.000 1.051 54 V CB -0.560 31.042 31.823 -0.368 0.000 0.658 54 V HN -0.448 7.626 8.190 -0.194 0.000 0.455 55 L N -0.776 120.112 121.223 -0.558 0.000 2.017 55 L HA -0.286 nan 4.340 nan 0.000 0.208 55 L C 1.743 178.395 176.870 -0.364 0.000 1.073 55 L CA 3.162 57.662 54.840 -0.567 0.000 0.745 55 L CB -0.760 40.993 42.059 -0.510 0.000 0.894 55 L HN -0.267 7.694 8.230 -0.438 0.006 0.432 56 V N -0.472 119.232 119.914 -0.350 0.000 2.332 56 V HA -0.577 nan 4.120 nan 0.000 0.248 56 V C 1.935 177.886 176.094 -0.238 0.000 1.055 56 V CA 4.240 66.333 62.300 -0.345 0.000 1.038 56 V CB -0.544 30.901 31.823 -0.629 0.000 0.651 56 V HN -0.084 7.809 8.190 -0.367 0.078 0.450 57 R N -0.872 119.506 120.500 -0.203 0.000 2.083 57 R HA -0.425 nan 4.340 nan 0.000 0.237 57 R C 2.238 178.592 176.300 0.090 0.000 1.137 57 R CA 4.032 60.096 56.100 -0.061 0.000 0.951 57 R CB -0.318 29.975 30.300 -0.013 0.000 0.851 57 R HN -0.288 7.820 8.270 -0.270 0.000 0.434 58 Y N -0.824 119.397 120.300 -0.132 0.000 2.053 58 Y HA -0.342 nan 4.550 nan 0.000 0.277 58 Y C 2.547 178.379 175.900 -0.113 0.000 1.159 58 Y CA 1.293 59.326 58.100 -0.110 0.000 1.125 58 Y CB -0.802 37.584 38.460 -0.122 0.000 0.969 58 Y HN -0.221 8.090 8.280 0.053 0.000 0.492 59 M N -1.257 118.371 119.600 0.046 0.000 2.089 59 M HA -0.524 nan 4.480 nan 0.000 0.257 59 M C 2.036 178.306 176.300 -0.050 0.000 1.071 59 M CA 2.534 57.812 55.300 -0.036 0.000 1.096 59 M CB -0.491 32.057 32.600 -0.087 0.000 1.330 59 M HN -0.001 8.300 8.290 0.017 0.000 0.403 60 K N -1.222 119.143 120.400 -0.057 0.000 1.978 60 K HA -0.441 nan 4.320 nan 0.000 0.214 60 K C 1.995 178.570 176.600 -0.041 0.000 1.049 60 K CA 3.565 59.815 56.287 -0.062 0.000 0.939 60 K CB 0.035 32.491 32.500 -0.073 0.000 0.721 60 K HN 0.033 8.241 8.250 -0.067 0.001 0.441 61 A N -2.069 120.736 122.820 -0.024 0.000 1.883 61 A HA -0.288 nan 4.320 nan 0.000 0.217 61 A C 2.044 179.615 177.584 -0.021 0.000 1.186 61 A CA 3.211 55.234 52.037 -0.022 0.000 0.624 61 A CB -0.936 18.051 19.000 -0.023 0.000 0.822 61 A HN -0.175 7.967 8.150 -0.012 0.000 0.444 62 E N -1.119 119.064 120.200 -0.027 0.000 2.130 62 E HA -0.314 nan 4.350 nan 0.000 0.196 62 E C 2.428 179.025 176.600 -0.005 0.000 0.998 62 E CA 2.612 58.999 56.400 -0.022 0.000 0.806 62 E CB -0.247 29.433 29.700 -0.033 0.000 0.738 62 E HN -0.040 8.305 8.360 -0.024 0.000 0.459 63 L N -1.582 119.620 121.223 -0.036 0.000 2.072 63 L HA -0.255 nan 4.340 nan 0.000 0.205 63 L C 1.899 178.775 176.870 0.010 0.000 1.079 63 L CA 3.171 57.978 54.840 -0.055 0.000 0.752 63 L CB -0.098 41.908 42.059 -0.088 0.000 0.906 63 L HN -0.229 7.969 8.230 -0.045 0.004 0.436 64 E N 0.323 120.526 120.200 0.003 0.000 2.031 64 E HA -0.389 nan 4.350 nan 0.000 0.193 64 E C 2.386 179.012 176.600 0.044 0.000 0.994 64 E CA 3.433 59.841 56.400 0.014 0.000 0.800 64 E CB 0.062 29.758 29.700 -0.007 0.000 0.752 64 E HN -0.513 7.772 8.360 -0.016 0.066 0.447 65 L N -0.758 120.490 121.223 0.042 0.000 2.013 65 L HA -0.404 nan 4.340 nan 0.000 0.212 65 L C 1.288 178.208 176.870 0.084 0.000 1.073 65 L CA 3.482 58.347 54.840 0.042 0.000 0.753 65 L CB -0.315 41.759 42.059 0.025 0.000 0.890 65 L HN -0.036 8.210 8.230 0.025 0.000 0.432 66 Y N -1.433 118.849 120.300 -0.029 0.000 2.165 66 Y HA -0.535 nan 4.550 nan 0.000 0.286 66 Y C 1.470 177.360 175.900 -0.018 0.000 1.155 66 Y CA 3.550 61.636 58.100 -0.024 0.000 1.164 66 Y CB -0.280 38.165 38.460 -0.025 0.000 0.978 66 Y HN -0.766 7.639 8.280 0.209 0.000 0.513 67 R N -0.903 119.775 120.500 0.297 0.000 2.080 67 R HA -0.471 nan 4.340 nan 0.000 0.236 67 R C 2.457 178.795 176.300 0.063 0.000 1.137 67 R CA 3.734 59.945 56.100 0.185 0.000 0.943 67 R CB -0.235 30.128 30.300 0.106 0.000 0.846 67 R HN -0.406 7.955 8.270 0.264 0.067 0.431 68 L N -2.394 118.850 121.223 0.034 0.000 1.989 68 L HA -0.319 nan 4.340 nan 0.000 0.211 68 L C 2.901 179.754 176.870 -0.029 0.000 1.071 68 L CA 2.944 57.784 54.840 0.000 0.000 0.749 68 L CB -0.727 41.331 42.059 -0.002 0.000 0.890 68 L HN -0.236 8.024 8.230 0.050 0.000 0.431 69 Q N -1.336 118.432 119.800 -0.053 0.000 2.050 69 Q HA -0.301 nan 4.340 nan 0.000 0.202 69 Q C 2.136 178.053 176.000 -0.139 0.000 0.980 69 Q CA 2.739 58.484 55.803 -0.097 0.000 0.840 69 Q CB 0.054 28.721 28.738 -0.119 0.000 0.898 69 Q HN -0.233 8.016 8.270 -0.036 0.000 0.424 70 R N -4.027 116.343 120.500 -0.216 0.000 2.310 70 R HA -0.011 nan 4.340 nan 0.000 0.202 70 R C -0.125 176.120 176.300 -0.092 0.000 0.933 70 R CA -0.138 55.826 56.100 -0.227 0.000 1.054 70 R CB 0.411 30.421 30.300 -0.484 0.000 0.985 70 R HN -0.061 7.963 8.270 -0.233 0.106 0.489 71 R N -3.597 116.877 120.500 -0.044 0.000 3.946 71 R HA -0.377 nan 4.340 nan 0.000 0.329 71 R C -1.680 174.637 176.300 0.029 0.000 1.209 71 R CA 0.965 57.062 56.100 -0.004 0.000 0.909 71 R CB -1.678 28.616 30.300 -0.011 0.000 1.355 71 R HN -0.310 7.766 8.270 -0.050 0.165 0.539 72 V N -4.029 115.921 119.914 0.060 0.000 3.216 72 V HA 0.206 nan 4.120 nan 0.000 0.302 72 V C -2.251 173.958 176.094 0.192 0.000 1.286 72 V CA -2.306 60.060 62.300 0.110 0.000 1.048 72 V CB 3.851 35.735 31.823 0.101 0.000 1.081 72 V HN -0.545 7.617 8.190 0.052 0.059 0.442 73 N N 2.625 121.431 118.700 0.177 0.000 2.529 73 N HA 0.110 nan 4.740 nan 0.000 0.278 73 N C -1.104 174.494 175.510 0.145 0.000 1.146 73 N CA -0.008 53.138 53.050 0.160 0.000 0.980 73 N CB 0.640 39.218 38.487 0.152 0.000 1.124 73 N HN 0.038 8.511 8.380 0.157 0.000 0.458 74 M N 2.264 121.831 119.600 -0.055 0.000 2.219 74 M HA 0.187 nan 4.480 nan 0.000 0.353 74 M C -1.863 174.359 176.300 -0.131 0.000 1.304 74 M CA -1.480 53.625 55.300 -0.326 0.000 1.115 74 M CB 0.587 32.627 32.600 -0.933 0.000 1.664 74 M HN 0.148 8.379 8.290 -0.098 0.000 0.459 75 P HA 0.077 nan 4.420 nan 0.000 0.269 75 P C -0.058 177.193 177.300 -0.082 0.000 1.215 75 P CA -0.538 62.549 63.100 -0.022 0.000 0.780 75 P CB 0.666 32.363 31.700 -0.004 0.000 0.898 76 I N 2.267 122.823 120.570 -0.023 0.000 2.127 76 I HA -0.513 nan 4.170 nan 0.000 0.241 76 I C 1.777 177.686 176.117 -0.346 0.000 1.075 76 I CA 3.119 64.374 61.300 -0.075 0.000 1.334 76 I CB -0.879 37.223 38.000 0.170 0.000 1.040 76 I HN -0.033 8.458 8.210 0.067 -0.240 0.405 77 E N 0.588 120.566 120.200 -0.370 0.000 2.130 77 E HA -0.499 nan 4.350 nan 0.000 0.196 77 E C 1.526 177.891 176.600 -0.390 0.000 0.998 77 E CA 3.681 59.767 56.400 -0.523 0.000 0.806 77 E CB -0.619 28.947 29.700 -0.222 0.000 0.738 77 E HN 0.020 8.235 8.360 -0.241 0.000 0.459 78 A N -1.275 121.395 122.820 -0.249 0.000 1.858 78 A HA -0.240 nan 4.320 nan 0.000 0.216 78 A C 1.799 179.240 177.584 -0.239 0.000 1.190 78 A CA 3.095 55.013 52.037 -0.199 0.000 0.617 78 A CB -0.940 17.962 19.000 -0.162 0.000 0.827 78 A HN -0.122 7.791 8.150 -0.206 0.113 0.443 79 V N -1.003 118.751 119.914 -0.266 0.000 2.392 79 V HA -0.464 nan 4.120 nan 0.000 0.249 79 V C 1.424 177.370 176.094 -0.246 0.000 1.059 79 V CA 2.952 65.109 62.300 -0.239 0.000 1.051 79 V CB -0.957 30.745 31.823 -0.201 0.000 0.658 79 V HN -0.119 7.915 8.190 -0.259 0.000 0.455 80 A N -1.568 121.027 122.820 -0.375 0.000 1.865 80 A HA -0.403 nan 4.320 nan 0.000 0.217 80 A C 1.933 179.364 177.584 -0.255 0.000 1.191 80 A CA 3.900 55.697 52.037 -0.400 0.000 0.623 80 A CB -0.893 17.584 19.000 -0.871 0.000 0.826 80 A HN 0.278 8.139 8.150 -0.467 0.009 0.444 81 T N 2.909 117.310 114.554 -0.256 0.000 2.635 81 T HA -0.366 nan 4.350 nan 0.000 0.267 81 T C 1.707 176.343 174.700 -0.107 0.000 1.040 81 T CA 4.728 66.738 62.100 -0.150 0.000 1.156 81 T CB -0.528 68.263 68.868 -0.129 0.000 0.863 81 T HN -0.069 7.973 8.240 -0.330 0.000 0.430 82 L N 1.425 122.580 121.223 -0.113 0.000 2.013 82 L HA -0.302 nan 4.340 nan 0.000 0.212 82 L C 1.222 178.052 176.870 -0.067 0.000 1.073 82 L CA 3.485 58.278 54.840 -0.079 0.000 0.753 82 L CB -0.374 41.631 42.059 -0.090 0.000 0.890 82 L HN 0.141 8.285 8.230 -0.143 0.000 0.432 83 L N -2.318 118.852 121.223 -0.088 0.000 2.083 83 L HA -0.374 nan 4.340 nan 0.000 0.209 83 L C 2.042 178.882 176.870 -0.051 0.000 1.083 83 L CA 2.434 57.230 54.840 -0.074 0.000 0.752 83 L CB -1.524 40.480 42.059 -0.091 0.000 0.899 83 L HN 0.105 8.265 8.230 -0.117 0.000 0.433 84 S N -0.162 115.504 115.700 -0.057 0.000 2.353 84 S HA -0.450 nan 4.470 nan 0.000 0.222 84 S C 1.964 176.552 174.600 -0.021 0.000 1.035 84 S CA 4.044 62.223 58.200 -0.035 0.000 1.025 84 S CB -0.211 62.964 63.200 -0.043 0.000 0.902 84 S HN 0.485 8.548 8.310 -0.082 0.198 0.440 85 N N 1.843 120.529 118.700 -0.024 0.000 2.061 85 N HA -0.400 nan 4.740 nan 0.000 0.193 85 N C 2.464 177.979 175.510 0.008 0.000 1.030 85 N CA 3.668 56.711 53.050 -0.011 0.000 0.856 85 N CB -0.049 38.430 38.487 -0.014 0.000 1.023 85 N HN -0.034 8.323 8.380 -0.037 0.000 0.424 86 M N -0.759 118.850 119.600 0.016 0.000 2.073 86 M HA -0.481 nan 4.480 nan 0.000 0.258 86 M C 1.969 178.329 176.300 0.100 0.000 1.070 86 M CA 4.148 59.482 55.300 0.058 0.000 1.103 86 M CB 0.073 32.700 32.600 0.045 0.000 1.321 86 M HN -0.117 8.171 8.290 -0.003 0.000 0.405 87 L N -3.339 117.931 121.223 0.078 0.000 1.994 87 L HA -0.349 nan 4.340 nan 0.000 0.208 87 L C 2.444 179.343 176.870 0.049 0.000 1.071 87 L CA 2.933 57.839 54.840 0.111 0.000 0.745 87 L CB -0.645 41.454 42.059 0.067 0.000 0.892 87 L HN -0.385 7.866 8.230 0.035 0.000 0.431 88 N N -0.977 117.726 118.700 0.006 0.000 2.069 88 N HA -0.450 nan 4.740 nan 0.000 0.191 88 N C 2.306 177.787 175.510 -0.049 0.000 1.031 88 N CA 3.475 56.503 53.050 -0.037 0.000 0.852 88 N CB -0.096 38.370 38.487 -0.037 0.000 1.018 88 N HN -0.148 8.237 8.380 0.008 0.000 0.423 89 Q N -1.442 118.350 119.800 -0.014 0.000 2.376 89 Q HA -0.197 nan 4.340 nan 0.000 0.211 89 Q C 0.701 176.694 176.000 -0.011 0.000 0.986 89 Q CA 2.532 58.330 55.803 -0.008 0.000 0.886 89 Q CB 0.310 29.059 28.738 0.018 0.000 0.927 89 Q HN -0.357 7.915 8.270 0.004 0.000 0.457 90 V N -1.154 118.751 119.914 -0.015 0.000 2.991 90 V HA 0.373 nan 4.120 nan 0.000 0.355 90 V C -0.035 176.016 176.094 -0.073 0.000 1.384 90 V CA -1.456 60.824 62.300 -0.032 0.000 1.171 90 V CB -0.154 31.648 31.823 -0.035 0.000 1.190 90 V HN -0.224 7.787 8.190 0.000 0.179 0.540 91 K N 2.841 123.158 120.400 -0.139 0.000 2.160 91 K HA -0.312 nan 4.320 nan 0.000 0.206 91 K C 0.552 177.038 176.600 -0.189 0.000 1.047 91 K CA 2.991 59.153 56.287 -0.208 0.000 0.930 91 K CB -0.466 31.824 32.500 -0.351 0.000 0.720 91 K HN 0.196 8.200 8.250 -0.144 0.160 0.450 92 Y N -3.888 116.400 120.300 -0.021 0.000 2.578 92 Y HA -0.045 nan 4.550 nan 0.000 0.297 92 Y C -0.258 175.619 175.900 -0.039 0.000 1.176 92 Y CA 0.391 58.477 58.100 -0.025 0.000 1.315 92 Y CB -0.064 38.385 38.460 -0.019 0.000 1.031 92 Y HN -0.458 7.702 8.280 -0.149 0.031 0.524 93 M N -1.364 118.267 119.600 0.052 0.000 4.981 93 M HA 0.163 nan 4.480 nan 0.000 0.584 93 M C -2.531 173.704 176.300 -0.108 0.000 2.270 93 M CA -1.032 54.256 55.300 -0.020 0.000 0.414 93 M CB 2.014 34.595 32.600 -0.032 0.000 1.445 93 M HN -0.239 7.886 8.290 0.005 0.168 0.634 94 P HA -0.084 nan 4.420 nan 0.000 0.269 94 P C -1.561 175.654 177.300 -0.141 0.000 1.211 94 P CA 0.072 63.118 63.100 -0.090 0.000 0.781 94 P CB 0.465 32.152 31.700 -0.022 0.000 0.877 95 Y N -0.908 119.380 120.300 -0.021 0.000 2.452 95 Y HA 0.009 nan 4.550 nan 0.000 0.348 95 Y C 0.169 176.055 175.900 -0.024 0.000 0.985 95 Y CA -0.446 57.636 58.100 -0.031 0.000 1.214 95 Y CB 0.386 38.818 38.460 -0.047 0.000 1.136 95 Y HN 0.151 8.495 8.280 0.105 0.000 0.523 96 M N 6.531 126.186 119.600 0.092 0.000 2.869 96 M HA 0.031 nan 4.480 nan 0.000 0.299 96 M C -1.729 174.610 176.300 0.065 0.000 1.508 96 M CA 0.789 56.125 55.300 0.060 0.000 1.551 96 M CB -1.771 30.849 32.600 0.033 0.000 1.384 96 M HN 0.373 8.936 8.290 0.061 -0.236 0.491 97 V N 2.910 122.864 119.914 0.066 0.000 3.232 97 V HA 0.656 nan 4.120 nan 0.000 0.303 97 V C -2.877 173.239 176.094 0.036 0.000 1.311 97 V CA -1.669 60.658 62.300 0.046 0.000 1.061 97 V CB 4.920 36.764 31.823 0.035 0.000 1.085 97 V HN -0.118 8.100 8.190 0.072 0.015 0.447 98 Q N 0.444 120.263 119.800 0.031 0.000 2.350 98 Q HA 0.418 nan 4.340 nan 0.000 0.255 98 Q C -1.442 174.579 176.000 0.036 0.000 0.951 98 Q CA -0.777 55.045 55.803 0.032 0.000 0.751 98 Q CB 2.959 31.718 28.738 0.035 0.000 1.296 98 Q HN 0.446 8.735 8.270 0.032 0.000 0.453 99 L N 5.223 126.465 121.223 0.031 0.000 2.352 99 L HA 0.567 nan 4.340 nan 0.000 0.269 99 L C -1.856 175.048 176.870 0.056 0.000 1.034 99 L CA -1.161 53.701 54.840 0.036 0.000 0.806 99 L CB 2.808 44.873 42.059 0.009 0.000 1.244 99 L HN 0.262 8.509 8.230 0.028 0.000 0.447 100 L N 1.592 122.857 121.223 0.070 0.000 2.441 100 L HA 0.644 nan 4.340 nan 0.000 0.270 100 L C -2.608 174.322 176.870 0.101 0.000 0.973 100 L CA -0.523 54.370 54.840 0.087 0.000 0.842 100 L CB 3.108 45.212 42.059 0.076 0.000 1.239 100 L HN -0.179 8.093 8.230 0.071 0.000 0.406 101 V N 8.183 128.175 119.914 0.129 0.000 2.407 101 V HA 0.795 nan 4.120 nan 0.000 0.291 101 V C -2.186 174.027 176.094 0.199 0.000 1.018 101 V CA -2.467 59.911 62.300 0.130 0.000 0.842 101 V CB 3.310 35.173 31.823 0.066 0.000 0.996 101 V HN 0.876 9.162 8.190 0.160 0.000 0.426 102 G N 7.463 116.368 108.800 0.176 0.000 2.533 102 G HA2 0.912 nan 3.960 nan 0.000 0.304 102 G HA3 0.912 nan 3.960 nan 0.000 0.304 102 G C -2.690 172.326 174.900 0.193 0.000 1.263 102 G CA -1.652 43.567 45.100 0.198 0.000 0.964 102 G HN 0.520 8.902 8.290 0.153 0.000 0.479 103 G N -1.319 107.603 108.800 0.203 0.000 2.320 103 G HA2 0.586 nan 3.960 nan 0.000 0.296 103 G HA3 0.586 nan 3.960 nan 0.000 0.296 103 G C -3.533 171.466 174.900 0.165 0.000 1.306 103 G CA 0.656 45.872 45.100 0.193 0.000 0.836 103 G HN 0.237 8.656 8.290 0.214 0.000 0.517 104 I N -0.877 119.772 120.570 0.131 0.000 2.512 104 I HA 0.648 nan 4.170 nan 0.000 0.287 104 I C -2.435 173.694 176.117 0.021 0.000 1.069 104 I CA -2.559 58.763 61.300 0.037 0.000 1.056 104 I CB 2.360 40.334 38.000 -0.045 0.000 1.229 104 I HN -0.194 8.118 8.210 0.170 0.000 0.429 105 D N 7.050 127.493 120.400 0.073 0.000 3.305 105 D HA 0.063 nan 4.640 nan 0.000 0.221 105 D C 0.642 176.947 176.300 0.009 0.000 1.187 105 D CA 0.416 54.454 54.000 0.063 0.000 1.276 105 D CB -0.507 40.381 40.800 0.146 0.000 0.924 105 D HN 0.454 8.888 8.370 0.107 0.000 0.189 106 T N -0.924 113.668 114.554 0.063 0.000 3.007 106 T HA -0.053 nan 4.350 nan 0.000 0.270 106 T C -0.154 174.538 174.700 -0.012 0.000 1.107 106 T CA 1.258 63.376 62.100 0.030 0.000 1.118 106 T CB -0.198 68.710 68.868 0.066 0.000 0.889 106 T HN 0.063 8.374 8.240 0.120 0.000 0.506 107 A N -0.091 122.698 122.820 -0.052 0.000 2.581 107 A HA 0.478 nan 4.320 nan 0.000 0.290 107 A C -3.577 173.786 177.584 -0.368 0.000 1.119 107 A CA -1.454 50.471 52.037 -0.185 0.000 0.670 107 A CB 0.795 19.683 19.000 -0.188 0.000 1.280 107 A HN -0.456 7.930 8.150 0.004 -0.233 0.425 108 P HA 0.628 nan 4.420 nan 0.000 0.277 108 P C -1.634 175.334 177.300 -0.554 0.000 1.240 108 P CA -0.011 62.914 63.100 -0.292 0.000 0.798 108 P CB 0.631 32.245 31.700 -0.143 0.000 0.979 109 H N -1.282 117.825 119.070 0.062 0.000 3.046 109 H HA 0.360 nan 4.556 nan 0.000 0.361 109 H C -2.188 173.174 175.328 0.058 0.000 1.235 109 H CA -0.700 55.378 56.048 0.050 0.000 1.146 109 H CB 4.170 34.083 29.762 0.252 0.000 1.859 109 H HN 0.635 8.939 8.280 0.040 0.000 0.548 110 V N 0.991 120.926 119.914 0.035 0.000 2.610 110 V HA 0.544 nan 4.120 nan 0.000 0.298 110 V C -2.624 173.394 176.094 -0.127 0.000 1.067 110 V CA -0.880 61.451 62.300 0.052 0.000 0.894 110 V CB 2.454 34.282 31.823 0.009 0.000 1.015 110 V HN 0.570 8.647 8.190 -0.188 0.000 0.432 111 F N 8.133 128.105 119.950 0.037 0.000 2.508 111 F HA 0.805 nan 4.527 nan 0.000 0.325 111 F C -1.752 174.055 175.800 0.011 0.000 1.090 111 F CA -2.587 55.421 58.000 0.014 0.000 0.945 111 F CB 4.027 43.025 39.000 -0.003 0.000 1.156 111 F HN 0.989 9.451 8.300 0.447 0.107 0.463 112 S N 1.311 117.110 115.700 0.165 0.000 2.442 112 S HA 0.686 nan 4.470 nan 0.000 0.297 112 S C -1.527 173.133 174.600 0.100 0.000 1.131 112 S CA -1.747 56.513 58.200 0.102 0.000 1.092 112 S CB 0.645 63.879 63.200 0.057 0.000 0.998 112 S HN 0.817 9.210 8.310 0.139 0.000 0.478 113 I N 7.046 127.660 120.570 0.073 0.000 2.465 113 I HA 0.671 nan 4.170 nan 0.000 0.291 113 I C -1.721 174.415 176.117 0.031 0.000 1.014 113 I CA -2.431 58.897 61.300 0.046 0.000 1.093 113 I CB 2.059 40.075 38.000 0.026 0.000 1.267 113 I HN 0.409 8.661 8.210 0.069 0.000 0.431 114 D N 5.023 125.436 120.400 0.022 0.000 2.384 114 D HA 0.468 nan 4.640 nan 0.000 0.250 114 D C 0.443 176.754 176.300 0.018 0.000 1.029 114 D CA -1.656 52.354 54.000 0.017 0.000 0.990 114 D CB 1.462 42.267 40.800 0.009 0.000 1.175 114 D HN 0.301 8.683 8.370 0.021 0.000 0.532 115 A N -1.999 120.834 122.820 0.022 0.000 2.234 115 A HA -0.184 nan 4.320 nan 0.000 0.216 115 A C 0.372 177.967 177.584 0.018 0.000 1.167 115 A CA 2.356 54.413 52.037 0.034 0.000 0.698 115 A CB -0.759 18.264 19.000 0.038 0.000 0.779 115 A HN 0.535 8.697 8.150 0.020 0.000 0.475 116 A N -5.235 117.583 122.820 -0.003 0.000 2.423 116 A HA 0.220 nan 4.320 nan 0.000 0.246 116 A C 0.367 177.937 177.584 -0.023 0.000 1.278 116 A CA -0.945 51.075 52.037 -0.029 0.000 0.903 116 A CB 0.137 19.111 19.000 -0.043 0.000 0.997 116 A HN -0.381 7.967 8.150 -0.000 -0.199 0.510 117 G N -0.984 107.813 108.800 -0.005 0.000 2.148 117 G HA2 -0.306 nan 3.960 nan 0.000 0.254 117 G HA3 -0.306 nan 3.960 nan 0.000 0.254 117 G C -0.240 174.656 174.900 -0.006 0.000 0.981 117 G CA 0.149 45.245 45.100 -0.006 0.000 0.670 117 G HN 0.088 8.219 8.290 0.006 0.163 0.528 118 G N -0.884 107.915 108.800 -0.003 0.000 2.361 118 G HA2 -0.018 nan 3.960 nan 0.000 0.260 118 G HA3 -0.018 nan 3.960 nan 0.000 0.260 118 G C -2.421 172.491 174.900 0.021 0.000 1.261 118 G CA -0.079 45.023 45.100 0.004 0.000 0.897 118 G HN -0.228 8.316 8.290 -0.004 -0.256 0.499 119 S N 3.348 119.069 115.700 0.035 0.000 2.532 119 S HA 0.791 nan 4.470 nan 0.000 0.299 119 S C -1.226 173.445 174.600 0.117 0.000 1.105 119 S CA -1.598 56.649 58.200 0.078 0.000 1.018 119 S CB 1.764 64.998 63.200 0.056 0.000 1.021 119 S HN -0.044 8.282 8.310 0.028 0.000 0.483 120 V N 6.020 126.020 119.914 0.143 0.000 2.888 120 V HA 0.415 nan 4.120 nan 0.000 0.309 120 V C -2.848 173.256 176.094 0.015 0.000 1.114 120 V CA -1.034 61.319 62.300 0.089 0.000 0.940 120 V CB 4.631 36.465 31.823 0.018 0.000 1.021 120 V HN 0.658 8.938 8.190 0.150 0.000 0.426 121 E N 5.590 125.689 120.200 -0.168 0.000 2.204 121 E HA 0.479 nan 4.350 nan 0.000 0.276 121 E C -1.444 174.981 176.600 -0.292 0.000 0.974 121 E CA -0.685 55.385 56.400 -0.549 0.000 0.815 121 E CB 1.810 30.922 29.700 -0.981 0.000 1.119 121 E HN 0.264 8.570 8.360 -0.090 0.000 0.393 122 D N 4.954 125.193 120.400 -0.268 0.000 2.636 122 D HA 0.224 nan 4.640 nan 0.000 0.275 122 D C 0.022 176.225 176.300 -0.162 0.000 1.130 122 D CA -1.600 52.286 54.000 -0.190 0.000 1.031 122 D CB 2.995 43.673 40.800 -0.203 0.000 1.451 122 D HN -0.125 8.050 8.370 -0.325 0.000 0.505 123 I N -4.684 115.809 120.570 -0.128 0.000 3.419 123 I HA 0.055 nan 4.170 nan 0.000 0.286 123 I C -2.025 174.087 176.117 -0.008 0.000 1.268 123 I CA 1.054 62.343 61.300 -0.019 0.000 1.414 123 I CB 0.201 38.279 38.000 0.130 0.000 1.074 123 I HN 0.159 8.268 8.210 -0.167 0.000 0.457 124 Y N -6.553 113.617 120.300 -0.217 0.000 2.661 124 Y HA 0.443 nan 4.550 nan 0.000 0.339 124 Y C -2.921 172.859 175.900 -0.201 0.000 1.186 124 Y CA -1.911 56.018 58.100 -0.285 0.000 1.137 124 Y CB 2.056 40.194 38.460 -0.537 0.000 1.354 124 Y HN -1.034 7.003 8.280 -0.328 0.047 0.469 125 A N 0.174 122.916 122.820 -0.131 0.000 2.605 125 A HA 0.321 nan 4.320 nan 0.000 0.294 125 A C -2.847 174.653 177.584 -0.139 0.000 1.062 125 A CA 0.128 52.072 52.037 -0.156 0.000 0.682 125 A CB 3.651 22.640 19.000 -0.018 0.000 1.278 125 A HN 0.665 8.794 8.150 -0.035 0.000 0.410 126 S N -0.954 114.639 115.700 -0.179 0.000 2.648 126 S HA 0.800 nan 4.470 nan 0.000 0.305 126 S C -0.977 173.711 174.600 0.147 0.000 1.094 126 S CA -2.102 56.065 58.200 -0.057 0.000 0.983 126 S CB 1.715 64.809 63.200 -0.176 0.000 1.101 126 S HN -0.292 7.960 8.310 -0.097 0.000 0.514 127 T N 3.181 117.795 114.554 0.099 0.000 2.894 127 T HA 0.471 nan 4.350 nan 0.000 0.309 127 T C -2.017 172.728 174.700 0.075 0.000 1.208 127 T CA -0.594 61.565 62.100 0.097 0.000 1.016 127 T CB 2.340 71.253 68.868 0.075 0.000 1.192 127 T HN 0.505 8.782 8.240 0.061 0.000 0.491 128 G N 4.351 113.189 108.800 0.063 0.000 2.603 128 G HA2 -0.291 nan 3.960 nan 0.000 0.686 128 G HA3 -0.291 nan 3.960 nan 0.000 0.686 128 G C -0.358 174.569 174.900 0.044 0.000 1.286 128 G CA -0.040 45.091 45.100 0.052 0.000 0.871 128 G HN -0.341 8.116 8.290 0.059 -0.132 0.568 129 S N 3.282 119.009 115.700 0.044 0.000 2.389 129 S HA -0.326 nan 4.470 nan 0.000 0.231 129 S C 1.284 175.909 174.600 0.043 0.000 1.052 129 S CA 2.847 61.072 58.200 0.041 0.000 1.053 129 S CB -0.140 63.094 63.200 0.058 0.000 0.886 129 S HN 0.177 8.514 8.310 0.047 0.000 0.456 130 G N -1.501 107.351 108.800 0.086 0.000 3.314 130 G HA2 0.239 nan 3.960 nan 0.000 0.238 130 G HA3 0.239 nan 3.960 nan 0.000 0.238 130 G C 0.740 175.686 174.900 0.077 0.000 1.184 130 G CA -0.582 44.604 45.100 0.142 0.000 0.806 130 G HN -0.702 7.624 8.290 0.087 0.016 0.536 131 S N 3.181 118.909 115.700 0.046 0.000 2.368 131 S HA -0.267 nan 4.470 nan 0.000 0.226 131 S C -0.662 174.048 174.600 0.183 0.000 1.044 131 S CA 5.708 63.989 58.200 0.136 0.000 1.062 131 S CB -2.088 61.210 63.200 0.162 0.000 0.931 131 S HN 0.388 8.541 8.310 0.034 0.177 0.440 132 P HA -0.192 nan 4.420 nan 0.000 0.214 132 P C 1.591 178.893 177.300 0.003 0.000 1.163 132 P CA 2.789 65.825 63.100 -0.106 0.000 0.889 132 P CB -0.240 31.227 31.700 -0.388 0.000 0.790 133 F N -4.117 115.899 119.950 0.110 0.000 2.043 133 F HA -0.372 nan 4.527 nan 0.000 0.297 133 F C 2.254 178.102 175.800 0.079 0.000 1.121 133 F CA 2.794 60.842 58.000 0.079 0.000 1.199 133 F CB -1.574 37.458 39.000 0.053 0.000 0.968 133 F HN -0.771 7.122 8.300 -0.678 0.000 0.478 134 V N -0.750 119.315 119.914 0.252 0.000 2.332 134 V HA -0.493 nan 4.120 nan 0.000 0.248 134 V C 1.248 177.385 176.094 0.072 0.000 1.055 134 V CA 4.136 66.503 62.300 0.112 0.000 1.038 134 V CB -0.710 31.135 31.823 0.036 0.000 0.651 134 V HN -0.647 7.704 8.190 0.268 0.000 0.450 135 Y N -0.609 119.749 120.300 0.097 0.000 2.298 135 Y HA -0.412 nan 4.550 nan 0.000 0.287 135 Y C 2.294 178.264 175.900 0.117 0.000 1.164 135 Y CA 4.233 62.402 58.100 0.116 0.000 1.229 135 Y CB -0.776 37.716 38.460 0.053 0.000 0.977 135 Y HN 0.568 8.944 8.280 0.250 0.054 0.538 136 G N -0.809 108.131 108.800 0.234 0.000 2.464 136 G HA2 -0.426 nan 3.960 nan 0.000 0.214 136 G HA3 -0.426 nan 3.960 nan 0.000 0.214 136 G C 0.651 175.627 174.900 0.127 0.000 1.218 136 G CA 1.789 46.996 45.100 0.178 0.000 0.794 136 G HN 0.074 8.361 8.290 0.241 0.147 0.542 137 V N 0.660 120.634 119.914 0.101 0.000 2.469 137 V HA -0.309 nan 4.120 nan 0.000 0.251 137 V C 1.660 177.768 176.094 0.022 0.000 1.064 137 V CA 2.688 65.020 62.300 0.053 0.000 1.066 137 V CB -0.706 31.139 31.823 0.037 0.000 0.667 137 V HN -0.418 7.847 8.190 0.125 0.000 0.461 138 L N 0.340 121.564 121.223 0.001 0.000 2.027 138 L HA -0.280 nan 4.340 nan 0.000 0.206 138 L C 2.117 178.975 176.870 -0.020 0.000 1.074 138 L CA 3.357 58.132 54.840 -0.109 0.000 0.745 138 L CB -1.046 40.879 42.059 -0.225 0.000 0.898 138 L HN 0.274 8.502 8.230 0.025 0.017 0.433 139 E N -0.996 119.285 120.200 0.135 0.000 2.209 139 E HA -0.320 nan 4.350 nan 0.000 0.196 139 E C 1.924 178.593 176.600 0.114 0.000 0.993 139 E CA 2.600 59.120 56.400 0.200 0.000 0.819 139 E CB -0.457 29.377 29.700 0.224 0.000 0.745 139 E HN -0.347 8.008 8.360 0.170 0.107 0.477 140 S N -1.902 113.843 115.700 0.075 0.000 2.388 140 S HA -0.054 nan 4.470 nan 0.000 0.223 140 S C 1.354 175.965 174.600 0.019 0.000 1.034 140 S CA 2.232 60.460 58.200 0.047 0.000 0.963 140 S CB 0.710 63.936 63.200 0.043 0.000 0.827 140 S HN -0.430 7.797 8.310 0.077 0.128 0.481 141 Q N -2.310 117.493 119.800 0.006 0.000 2.164 141 Q HA 0.106 nan 4.340 nan 0.000 0.226 141 Q C -0.889 175.087 176.000 -0.040 0.000 0.813 141 Q CA -0.552 55.239 55.803 -0.019 0.000 0.978 141 Q CB 2.429 31.157 28.738 -0.017 0.000 1.149 141 Q HN -0.275 7.902 8.270 0.009 0.099 0.489 142 Y N 1.654 121.854 120.300 -0.167 0.000 2.377 142 Y HA -0.138 nan 4.550 nan 0.000 0.330 142 Y C -1.454 174.362 175.900 -0.141 0.000 1.108 142 Y CA 0.504 58.467 58.100 -0.228 0.000 1.308 142 Y CB 0.651 38.814 38.460 -0.496 0.000 1.216 142 Y HN -0.470 7.829 8.280 0.031 0.000 0.518 143 S N 7.828 122.891 115.700 -1.061 0.000 2.677 143 S HA 0.308 nan 4.470 nan 0.000 0.283 143 S C 0.273 174.318 174.600 -0.926 0.000 1.159 143 S CA -2.325 55.377 58.200 -0.830 0.000 1.001 143 S CB 1.630 64.608 63.200 -0.369 0.000 1.032 143 S HN -0.212 7.559 8.310 -0.898 0.000 0.487 144 E N 6.965 126.729 120.200 -0.725 0.000 2.331 144 E HA -0.296 nan 4.350 nan 0.000 0.199 144 E C 0.848 177.354 176.600 -0.156 0.000 1.008 144 E CA 2.176 58.404 56.400 -0.287 0.000 0.843 144 E CB -0.864 28.799 29.700 -0.062 0.000 0.761 144 E HN 0.703 8.685 8.360 -0.631 0.000 0.507 145 K N -1.549 118.744 120.400 -0.178 0.000 2.504 145 K HA -0.058 nan 4.320 nan 0.000 0.199 145 K C -0.045 176.496 176.600 -0.098 0.000 1.028 145 K CA -0.680 55.543 56.287 -0.106 0.000 1.164 145 K CB -0.455 31.989 32.500 -0.092 0.000 0.877 145 K HN -0.856 7.186 8.250 -0.240 0.064 0.508 146 M N -0.478 119.052 119.600 -0.116 0.000 2.202 146 M HA 0.102 nan 4.480 nan 0.000 0.316 146 M C -0.185 176.091 176.300 -0.040 0.000 1.138 146 M CA 0.480 55.733 55.300 -0.079 0.000 1.151 146 M CB 1.257 33.809 32.600 -0.080 0.000 1.422 146 M HN -0.656 7.440 8.290 -0.155 0.100 0.471 147 T N -3.531 111.005 114.554 -0.031 0.000 2.934 147 T HA 0.319 nan 4.350 nan 0.000 0.283 147 T C 0.763 175.455 174.700 -0.013 0.000 1.005 147 T CA -1.868 60.219 62.100 -0.021 0.000 1.041 147 T CB 2.228 71.083 68.868 -0.022 0.000 1.042 147 T HN 0.015 8.518 8.240 -0.035 -0.284 0.505 148 V N 1.729 121.636 119.914 -0.012 0.000 2.568 148 V HA -0.248 nan 4.120 nan 0.000 0.253 148 V C 0.995 177.080 176.094 -0.015 0.000 1.072 148 V CA 3.399 65.693 62.300 -0.011 0.000 1.084 148 V CB -0.231 31.584 31.823 -0.014 0.000 0.676 148 V HN 0.443 8.625 8.190 -0.013 0.000 0.469 149 D N -1.893 118.497 120.400 -0.017 0.000 2.137 149 D HA -0.197 nan 4.640 nan 0.000 0.202 149 D C 2.106 178.395 176.300 -0.018 0.000 0.970 149 D CA 3.924 57.913 54.000 -0.018 0.000 0.837 149 D CB 0.007 40.796 40.800 -0.018 0.000 0.981 149 D HN -0.538 7.791 8.370 -0.017 0.032 0.475 150 E N -0.013 120.176 120.200 -0.019 0.000 2.110 150 E HA -0.332 nan 4.350 nan 0.000 0.193 150 E C 2.368 178.960 176.600 -0.014 0.000 0.988 150 E CA 2.404 58.792 56.400 -0.020 0.000 0.804 150 E CB -0.094 29.589 29.700 -0.028 0.000 0.745 150 E HN -0.029 8.247 8.360 -0.020 0.072 0.458 151 G N -0.456 108.340 108.800 -0.006 0.000 2.480 151 G HA2 -0.344 nan 3.960 nan 0.000 0.216 151 G HA3 -0.344 nan 3.960 nan 0.000 0.216 151 G C 0.677 175.570 174.900 -0.012 0.000 1.200 151 G CA 2.089 47.191 45.100 0.004 0.000 0.782 151 G HN 0.229 8.510 8.290 -0.007 0.005 0.554 152 V N 0.992 120.894 119.914 -0.019 0.000 2.546 152 V HA -0.405 nan 4.120 nan 0.000 0.254 152 V C 1.336 177.415 176.094 -0.025 0.000 1.076 152 V CA 2.991 65.275 62.300 -0.027 0.000 1.087 152 V CB -0.383 31.422 31.823 -0.031 0.000 0.674 152 V HN -0.343 7.836 8.190 -0.018 0.000 0.470 153 D N -0.206 120.182 120.400 -0.021 0.000 2.110 153 D HA -0.174 nan 4.640 nan 0.000 0.202 153 D C 1.731 178.018 176.300 -0.021 0.000 0.975 153 D CA 3.919 57.906 54.000 -0.021 0.000 0.839 153 D CB -0.196 40.592 40.800 -0.019 0.000 0.996 153 D HN -0.872 7.377 8.370 -0.020 0.109 0.464 154 L N 0.576 121.787 121.223 -0.020 0.000 2.010 154 L HA -0.453 nan 4.340 nan 0.000 0.219 154 L C 1.607 178.459 176.870 -0.029 0.000 1.077 154 L CA 3.467 58.294 54.840 -0.022 0.000 0.773 154 L CB -0.407 41.644 42.059 -0.014 0.000 0.892 154 L HN -0.132 8.087 8.230 -0.018 0.000 0.436 155 V N -1.337 118.557 119.914 -0.034 0.000 2.252 155 V HA -0.554 nan 4.120 nan 0.000 0.249 155 V C 2.049 178.126 176.094 -0.028 0.000 1.056 155 V CA 4.728 67.004 62.300 -0.039 0.000 1.022 155 V CB -0.882 30.917 31.823 -0.040 0.000 0.641 155 V HN -0.006 8.167 8.190 -0.030 0.000 0.445 156 I N -1.763 118.792 120.570 -0.025 0.000 2.208 156 I HA -0.654 nan 4.170 nan 0.000 0.245 156 I C 2.029 178.136 176.117 -0.016 0.000 1.097 156 I CA 4.014 65.302 61.300 -0.020 0.000 1.363 156 I CB -0.588 37.400 38.000 -0.020 0.000 1.051 156 I HN -0.755 7.378 8.210 -0.026 0.062 0.413 157 R N -1.192 119.298 120.500 -0.016 0.000 2.070 157 R HA -0.420 nan 4.340 nan 0.000 0.232 157 R C 2.170 178.466 176.300 -0.007 0.000 1.138 157 R CA 3.715 59.808 56.100 -0.013 0.000 0.936 157 R CB -0.488 29.804 30.300 -0.013 0.000 0.839 157 R HN 0.336 8.586 8.270 -0.019 0.009 0.429 158 A N 0.239 123.055 122.820 -0.008 0.000 1.870 158 A HA -0.319 nan 4.320 nan 0.000 0.219 158 A C 2.189 179.784 177.584 0.019 0.000 1.224 158 A CA 3.122 55.161 52.037 0.004 0.000 0.650 158 A CB -0.873 18.116 19.000 -0.019 0.000 0.836 158 A HN 0.255 8.395 8.150 -0.016 0.000 0.454 159 I N -3.124 117.451 120.570 0.009 0.000 2.335 159 I HA -0.607 nan 4.170 nan 0.000 0.251 159 I C 2.260 178.387 176.117 0.016 0.000 1.129 159 I CA 3.800 65.112 61.300 0.020 0.000 1.402 159 I CB -0.486 37.518 38.000 0.008 0.000 1.069 159 I HN 0.197 8.404 8.210 -0.005 0.000 0.424 160 S N 0.366 116.067 115.700 0.002 0.000 2.368 160 S HA -0.368 nan 4.470 nan 0.000 0.225 160 S C 1.706 176.296 174.600 -0.017 0.000 1.030 160 S CA 4.185 62.380 58.200 -0.008 0.000 0.999 160 S CB -0.605 62.587 63.200 -0.013 0.000 0.844 160 S HN -0.099 8.129 8.310 -0.002 0.081 0.459 161 A N 0.652 123.465 122.820 -0.011 0.000 1.858 161 A HA -0.268 nan 4.320 nan 0.000 0.216 161 A C 1.693 179.237 177.584 -0.066 0.000 1.190 161 A CA 2.923 54.940 52.037 -0.034 0.000 0.617 161 A CB -0.857 18.144 19.000 0.002 0.000 0.827 161 A HN 0.163 8.117 8.150 0.000 0.196 0.443 162 A N -2.548 120.294 122.820 0.035 0.000 1.978 162 A HA -0.337 nan 4.320 nan 0.000 0.220 162 A C 2.066 179.665 177.584 0.026 0.000 1.170 162 A CA 2.945 55.056 52.037 0.124 0.000 0.636 162 A CB -0.789 18.347 19.000 0.227 0.000 0.810 162 A HN -0.033 8.155 8.150 0.063 0.000 0.448 163 K N -3.834 116.567 120.400 0.001 0.000 2.209 163 K HA -0.326 nan 4.320 nan 0.000 0.204 163 K C 1.709 178.277 176.600 -0.054 0.000 1.048 163 K CA 2.721 59.003 56.287 -0.009 0.000 0.940 163 K CB -0.350 32.147 32.500 -0.006 0.000 0.729 163 K HN -0.116 8.038 8.250 0.008 0.101 0.451 164 Q N -2.872 116.864 119.800 -0.108 0.000 2.083 164 Q HA -0.131 nan 4.340 nan 0.000 0.198 164 Q C 2.087 177.965 176.000 -0.205 0.000 0.969 164 Q CA 2.007 57.728 55.803 -0.137 0.000 0.838 164 Q CB 0.260 28.914 28.738 -0.141 0.000 0.900 164 Q HN -0.449 7.612 8.270 -0.107 0.145 0.436 165 R N -3.442 116.818 120.500 -0.401 0.000 2.362 165 R HA 0.150 nan 4.340 nan 0.000 0.227 165 R C -0.923 175.241 176.300 -0.226 0.000 0.905 165 R CA -0.823 54.947 56.100 -0.550 0.000 1.067 165 R CB 0.566 30.069 30.300 -1.328 0.000 1.078 165 R HN -0.706 7.290 8.270 -0.456 0.000 0.516 166 D N -1.535 118.850 120.400 -0.024 0.000 2.476 166 D HA 0.226 nan 4.640 nan 0.000 0.251 166 D C 0.258 176.611 176.300 0.089 0.000 1.291 166 D CA -1.047 53.054 54.000 0.167 0.000 0.939 166 D CB 1.607 42.616 40.800 0.348 0.000 1.221 166 D HN -0.764 7.558 8.370 -0.080 0.000 0.567 167 S N 6.102 121.845 115.700 0.073 0.000 2.469 167 S HA -0.254 nan 4.470 nan 0.000 0.238 167 S C 1.402 176.036 174.600 0.057 0.000 0.998 167 S CA 2.406 60.637 58.200 0.052 0.000 0.957 167 S CB -0.058 63.171 63.200 0.049 0.000 0.764 167 S HN 0.573 8.933 8.310 0.084 0.000 0.514 168 A N 1.621 124.483 122.820 0.070 0.000 2.066 168 A HA -0.066 nan 4.320 nan 0.000 0.218 168 A C 0.283 177.901 177.584 0.056 0.000 1.157 168 A CA 1.261 53.334 52.037 0.061 0.000 0.670 168 A CB 0.081 19.121 19.000 0.065 0.000 0.804 168 A HN -0.139 8.327 8.150 0.088 -0.263 0.453 169 S N -2.925 112.814 115.700 0.064 0.000 2.651 169 S HA 0.240 nan 4.470 nan 0.000 0.291 169 S C -1.394 173.229 174.600 0.038 0.000 1.141 169 S CA -0.059 58.173 58.200 0.054 0.000 1.027 169 S CB 1.802 65.045 63.200 0.071 0.000 1.043 169 S HN -0.386 7.814 8.310 0.073 0.153 0.530 170 G N -1.344 107.473 108.800 0.029 0.000 2.320 170 G HA2 -0.053 nan 3.960 nan 0.000 0.296 170 G HA3 -0.053 nan 3.960 nan 0.000 0.296 170 G C -2.379 172.530 174.900 0.016 0.000 1.306 170 G CA 0.338 45.450 45.100 0.020 0.000 0.836 170 G HN 0.362 9.023 8.290 0.029 -0.353 0.517 171 G N -3.710 105.097 108.800 0.012 0.000 2.796 171 G HA2 -0.358 nan 3.960 nan 0.000 0.571 171 G HA3 -0.358 nan 3.960 nan 0.000 0.571 171 G C -1.356 173.545 174.900 0.002 0.000 1.370 171 G CA -0.326 44.779 45.100 0.009 0.000 0.856 171 G HN -0.153 8.144 8.290 0.012 0.000 0.538 172 M N 0.175 119.774 119.600 -0.002 0.000 2.303 172 M HA -0.117 nan 4.480 nan 0.000 0.350 172 M C -0.666 175.627 176.300 -0.013 0.000 1.518 172 M CA 0.257 55.552 55.300 -0.008 0.000 1.070 172 M CB 0.288 32.882 32.600 -0.009 0.000 1.910 172 M HN 0.244 8.534 8.290 0.001 0.000 0.458 173 I N 6.601 127.163 120.570 -0.013 0.000 2.474 173 I HA 0.085 nan 4.170 nan 0.000 0.287 173 I C -1.242 174.860 176.117 -0.025 0.000 1.048 173 I CA -1.291 59.999 61.300 -0.017 0.000 1.383 173 I CB 0.940 38.931 38.000 -0.014 0.000 1.412 173 I HN 0.012 8.215 8.210 -0.012 0.000 0.531 174 D N 6.083 126.463 120.400 -0.033 0.000 2.879 174 D HA 0.248 nan 4.640 nan 0.000 0.236 174 D C -2.609 173.662 176.300 -0.048 0.000 1.171 174 D CA -1.309 52.666 54.000 -0.041 0.000 0.868 174 D CB 3.249 44.022 40.800 -0.045 0.000 1.598 174 D HN 0.270 8.619 8.370 -0.034 0.000 0.497 175 V N -0.401 119.481 119.914 -0.055 0.000 2.919 175 V HA 0.914 nan 4.120 nan 0.000 0.316 175 V C -2.205 173.826 176.094 -0.106 0.000 1.077 175 V CA -3.032 59.227 62.300 -0.067 0.000 0.977 175 V CB 3.642 35.429 31.823 -0.058 0.000 1.039 175 V HN 0.248 8.407 8.190 -0.053 0.000 0.441 176 A N 4.228 126.961 122.820 -0.144 0.000 2.427 176 A HA 0.840 nan 4.320 nan 0.000 0.298 176 A C -3.128 174.306 177.584 -0.249 0.000 1.036 176 A CA -1.319 50.547 52.037 -0.286 0.000 0.701 176 A CB 3.300 22.018 19.000 -0.470 0.000 1.250 176 A HN 0.758 8.843 8.150 -0.109 0.000 0.412 177 V N 4.121 123.890 119.914 -0.242 0.000 2.513 177 V HA 0.965 nan 4.120 nan 0.000 0.299 177 V C -2.465 173.539 176.094 -0.149 0.000 1.035 177 V CA -2.859 59.355 62.300 -0.144 0.000 0.889 177 V CB 3.156 34.927 31.823 -0.088 0.000 0.988 177 V HN 0.629 8.652 8.190 -0.279 0.000 0.440 178 I N 7.996 128.531 120.570 -0.059 0.000 2.418 178 I HA 0.771 nan 4.170 nan 0.000 0.287 178 I C -2.899 173.246 176.117 0.046 0.000 1.008 178 I CA -1.895 59.422 61.300 0.029 0.000 1.104 178 I CB 2.370 40.458 38.000 0.148 0.000 1.264 178 I HN 0.893 9.082 8.210 -0.035 0.000 0.438 179 T N 7.702 122.291 114.554 0.059 0.000 2.906 179 T HA 0.608 nan 4.350 nan 0.000 0.295 179 T C -0.416 174.297 174.700 0.022 0.000 1.075 179 T CA -1.771 60.342 62.100 0.022 0.000 1.005 179 T CB 2.785 71.659 68.868 0.010 0.000 1.136 179 T HN -0.091 8.203 8.240 0.091 0.000 0.498 180 R N 3.723 124.176 120.500 -0.078 0.000 2.115 180 R HA -0.207 nan 4.340 nan 0.000 0.230 180 R C 1.208 177.493 176.300 -0.025 0.000 1.111 180 R CA 2.588 58.572 56.100 -0.193 0.000 0.976 180 R CB -0.103 30.063 30.300 -0.224 0.000 0.870 180 R HN 0.673 8.897 8.270 -0.076 0.000 0.445 181 K N -0.366 120.042 120.400 0.013 0.000 1.984 181 K HA -0.233 nan 4.320 nan 0.000 0.209 181 K C 0.764 177.417 176.600 0.089 0.000 1.046 181 K CA 2.162 58.476 56.287 0.044 0.000 0.934 181 K CB -0.498 32.016 32.500 0.022 0.000 0.717 181 K HN -0.767 7.453 8.250 -0.006 0.026 0.438 182 D N -4.264 116.191 120.400 0.093 0.000 2.392 182 D HA 0.044 nan 4.640 nan 0.000 0.206 182 D C 0.297 176.690 176.300 0.154 0.000 1.046 182 D CA 0.346 54.405 54.000 0.099 0.000 0.865 182 D CB 1.078 41.911 40.800 0.056 0.000 0.969 182 D HN -0.335 8.079 8.370 0.074 0.000 0.509 183 G N -0.721 108.230 108.800 0.251 0.000 2.568 183 G HA2 -0.383 nan 3.960 nan 0.000 0.222 183 G HA3 -0.383 nan 3.960 nan 0.000 0.222 183 G C -1.675 173.381 174.900 0.260 0.000 1.321 183 G CA -0.417 44.900 45.100 0.362 0.000 0.893 183 G HN -0.190 8.140 8.290 0.227 0.096 0.569 184 Y N 3.004 123.372 120.300 0.112 0.000 2.480 184 Y HA 0.105 nan 4.550 nan 0.000 0.341 184 Y C -1.053 174.872 175.900 0.042 0.000 1.031 184 Y CA 0.944 59.087 58.100 0.073 0.000 1.295 184 Y CB 0.109 38.601 38.460 0.053 0.000 1.162 184 Y HN -0.508 7.954 8.280 0.303 0.000 0.523 185 V N 9.210 128.993 119.914 -0.217 0.000 2.483 185 V HA 0.401 nan 4.120 nan 0.000 0.297 185 V C -2.761 173.145 176.094 -0.312 0.000 1.027 185 V CA -1.959 60.244 62.300 -0.162 0.000 0.855 185 V CB 3.844 35.630 31.823 -0.062 0.000 0.995 185 V HN 0.370 8.380 8.190 -0.300 0.000 0.424 186 Q N 6.900 126.578 119.800 -0.203 0.000 2.303 186 Q HA 0.306 nan 4.340 nan 0.000 0.257 186 Q C -0.586 175.360 176.000 -0.089 0.000 0.941 186 Q CA -1.238 54.462 55.803 -0.171 0.000 0.931 186 Q CB 1.152 29.857 28.738 -0.055 0.000 1.215 186 Q HN 0.325 8.549 8.270 -0.077 0.000 0.437 187 L N 9.074 130.242 121.223 -0.091 0.000 2.485 187 L HA 0.039 nan 4.340 nan 0.000 0.275 187 L C -1.658 175.188 176.870 -0.040 0.000 1.207 187 L CA -0.977 53.828 54.840 -0.058 0.000 0.855 187 L CB -0.384 41.641 42.059 -0.057 0.000 1.114 187 L HN -0.209 7.952 8.230 -0.115 0.000 0.485 188 P HA 0.081 nan 4.420 nan 0.000 0.271 188 P C 0.599 177.887 177.300 -0.019 0.000 1.220 188 P CA -0.565 62.523 63.100 -0.019 0.000 0.768 188 P CB 0.934 32.626 31.700 -0.014 0.000 0.848 189 T N 5.589 120.133 114.554 -0.017 0.000 2.620 189 T HA -0.459 nan 4.350 nan 0.000 0.267 189 T C 1.358 176.050 174.700 -0.014 0.000 1.044 189 T CA 4.797 66.888 62.100 -0.016 0.000 1.161 189 T CB -0.529 68.332 68.868 -0.012 0.000 0.862 189 T HN 0.590 8.822 8.240 -0.014 0.000 0.438 190 D N -0.710 119.683 120.400 -0.011 0.000 2.092 190 D HA -0.351 nan 4.640 nan 0.000 0.193 190 D C 1.978 178.270 176.300 -0.012 0.000 0.994 190 D CA 3.880 57.874 54.000 -0.010 0.000 0.828 190 D CB -0.873 39.923 40.800 -0.008 0.000 0.963 190 D HN 0.374 8.738 8.370 -0.010 0.000 0.450 191 Q N 0.193 119.984 119.800 -0.014 0.000 2.112 191 Q HA -0.353 nan 4.340 nan 0.000 0.206 191 Q C 2.398 178.387 176.000 -0.018 0.000 0.987 191 Q CA 2.871 58.665 55.803 -0.016 0.000 0.858 191 Q CB -0.139 28.588 28.738 -0.018 0.000 0.905 191 Q HN -0.691 7.570 8.270 -0.014 0.000 0.420 192 I N -0.557 120.001 120.570 -0.020 0.000 2.133 192 I HA -0.577 nan 4.170 nan 0.000 0.238 192 I C 1.564 177.671 176.117 -0.017 0.000 1.074 192 I CA 4.069 65.356 61.300 -0.021 0.000 1.342 192 I CB 0.068 38.054 38.000 -0.024 0.000 1.053 192 I HN -0.146 7.969 8.210 -0.020 0.084 0.404 193 E N -0.648 119.543 120.200 -0.015 0.000 2.209 193 E HA -0.473 nan 4.350 nan 0.000 0.196 193 E C 2.456 179.049 176.600 -0.012 0.000 0.993 193 E CA 3.105 59.498 56.400 -0.012 0.000 0.819 193 E CB -0.723 28.971 29.700 -0.010 0.000 0.745 193 E HN 0.192 8.543 8.360 -0.015 0.000 0.477 194 S N 1.464 117.157 115.700 -0.012 0.000 2.345 194 S HA -0.291 nan 4.470 nan 0.000 0.220 194 S C 2.007 176.600 174.600 -0.012 0.000 1.031 194 S CA 3.497 61.690 58.200 -0.011 0.000 0.996 194 S CB -0.229 62.964 63.200 -0.011 0.000 0.882 194 S HN 0.373 8.568 8.310 -0.013 0.108 0.445 195 R N 0.850 121.342 120.500 -0.014 0.000 2.105 195 R HA -0.321 nan 4.340 nan 0.000 0.239 195 R C 2.670 178.961 176.300 -0.014 0.000 1.135 195 R CA 3.347 59.438 56.100 -0.015 0.000 0.967 195 R CB -0.188 30.101 30.300 -0.017 0.000 0.861 195 R HN -0.472 7.789 8.270 -0.015 0.000 0.442 196 I N -0.095 120.466 120.570 -0.014 0.000 2.099 196 I HA -0.592 nan 4.170 nan 0.000 0.239 196 I C 1.403 177.513 176.117 -0.012 0.000 1.066 196 I CA 4.149 65.441 61.300 -0.013 0.000 1.324 196 I CB -0.374 37.618 38.000 -0.012 0.000 1.037 196 I HN -0.002 8.117 8.210 -0.014 0.083 0.401 197 R N -0.943 119.550 120.500 -0.011 0.000 2.094 197 R HA -0.414 nan 4.340 nan 0.000 0.239 197 R C 2.660 178.954 176.300 -0.010 0.000 1.137 197 R CA 3.515 59.609 56.100 -0.010 0.000 0.943 197 R CB -0.310 29.985 30.300 -0.009 0.000 0.850 197 R HN -0.164 8.099 8.270 -0.011 0.000 0.433 198 K N 0.472 120.865 120.400 -0.011 0.000 2.097 198 K HA -0.202 nan 4.320 nan 0.000 0.206 198 K C 1.637 178.230 176.600 -0.011 0.000 1.049 198 K CA 2.697 58.977 56.287 -0.011 0.000 0.933 198 K CB -0.206 32.288 32.500 -0.011 0.000 0.717 198 K HN -0.111 8.132 8.250 -0.011 0.000 0.442 199 L N -3.318 117.897 121.223 -0.012 0.000 2.552 199 L HA -0.022 nan 4.340 nan 0.000 0.227 199 L C 0.474 177.336 176.870 -0.012 0.000 1.146 199 L CA 0.341 55.173 54.840 -0.013 0.000 0.858 199 L CB 0.305 42.355 42.059 -0.014 0.000 0.969 199 L HN -0.213 7.929 8.230 -0.012 0.081 0.451 200 G N -2.441 106.353 108.800 -0.011 0.000 2.143 200 G HA2 -0.397 nan 3.960 nan 0.000 0.248 200 G HA3 -0.397 nan 3.960 nan 0.000 0.248 200 G C -0.286 174.607 174.900 -0.012 0.000 0.991 200 G CA 0.427 45.520 45.100 -0.011 0.000 0.689 200 G HN -0.486 7.615 8.290 -0.011 0.182 0.522 201 L N -2.032 119.184 121.223 -0.013 0.000 2.642 201 L HA 0.146 nan 4.340 nan 0.000 0.229 201 L C -0.672 176.190 176.870 -0.013 0.000 1.179 201 L CA -0.176 54.656 54.840 -0.014 0.000 0.834 201 L CB 0.983 43.033 42.059 -0.014 0.000 1.515 201 L HN -0.588 7.605 8.230 -0.012 0.029 0.512 202 I N -0.976 119.585 120.570 -0.014 0.000 2.894 202 I HA 0.140 nan 4.170 nan 0.000 0.302 202 I C -1.342 174.768 176.117 -0.011 0.000 1.188 202 I CA -0.820 60.472 61.300 -0.013 0.000 1.014 202 I CB 2.445 40.437 38.000 -0.014 0.000 1.242 202 I HN 0.016 8.216 8.210 -0.015 0.000 0.430 203 L N 0.000 121.218 121.223 -0.009 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 203 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 203 L HN 0.000 8.225 8.230 -0.008 0.000 0.502