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 2wqt_1_G DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.897 176.870 0.044 0.000 1.165 0 L CA 0.000 54.864 54.840 0.041 0.000 0.813 0 L CB 0.000 42.080 42.059 0.035 0.000 0.961 1 M N -0.068 119.554 119.600 0.038 0.000 2.099 1 M HA -0.030 4.450 4.480 0.000 0.000 0.262 1 M C 2.051 178.383 176.300 0.054 0.000 1.067 1 M CA 2.510 57.833 55.300 0.039 0.000 1.124 1 M CB -1.193 31.425 32.600 0.030 0.000 1.353 1 M HN 0.445 nan 8.290 nan 0.000 0.410 2 T N -3.095 111.489 114.554 0.049 0.000 3.107 2 T HA 0.044 4.394 4.350 0.000 0.000 0.249 2 T C 1.588 176.320 174.700 0.054 0.000 1.096 2 T CA 0.346 62.475 62.100 0.049 0.000 1.012 2 T CB -0.002 68.887 68.868 0.034 0.000 0.977 2 T HN 0.318 nan 8.240 nan 0.000 0.527 3 K N 1.024 121.464 120.400 0.066 0.000 2.063 3 K HA -0.268 4.052 4.320 0.000 0.000 0.208 3 K C 2.264 178.911 176.600 0.080 0.000 1.048 3 K CA 1.662 57.989 56.287 0.068 0.000 0.928 3 K CB -0.330 32.212 32.500 0.071 0.000 0.713 3 K HN 0.513 nan 8.250 nan 0.000 0.442 4 H N 0.053 119.132 119.070 0.014 0.000 2.353 4 H HA -0.048 4.508 4.556 0.000 0.000 0.300 4 H C 1.506 176.837 175.328 0.005 0.000 1.090 4 H CA 2.461 58.515 56.048 0.010 0.000 1.327 4 H CB -0.327 29.440 29.762 0.008 0.000 1.383 4 H HN 0.238 nan 8.280 nan 0.000 0.508 5 T N 0.961 115.477 114.554 -0.064 0.000 2.746 5 T HA -0.121 4.229 4.350 0.000 0.000 0.267 5 T C 1.969 176.601 174.700 -0.114 0.000 1.039 5 T CA 1.193 63.225 62.100 -0.113 0.000 1.142 5 T CB -0.282 68.575 68.868 -0.018 0.000 0.866 5 T HN 0.101 nan 8.240 nan 0.000 0.444 6 L N 1.402 122.590 121.223 -0.060 0.000 2.017 6 L HA -0.043 4.297 4.340 0.000 0.000 0.208 6 L C 2.640 179.470 176.870 -0.066 0.000 1.073 6 L CA 1.565 56.380 54.840 -0.043 0.000 0.745 6 L CB -1.020 41.039 42.059 -0.000 0.000 0.894 6 L HN 0.212 nan 8.230 nan 0.000 0.432 7 E N -0.511 119.640 120.200 -0.081 0.000 2.085 7 E HA -0.257 4.093 4.350 0.000 0.000 0.194 7 E C 2.137 178.655 176.600 -0.137 0.000 0.994 7 E CA 1.203 57.549 56.400 -0.089 0.000 0.801 7 E CB -0.168 29.491 29.700 -0.069 0.000 0.743 7 E HN 0.630 nan 8.360 nan 0.000 0.453 8 Q N 0.218 119.890 119.800 -0.213 0.000 2.050 8 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 8 Q C 2.546 178.469 176.000 -0.128 0.000 0.980 8 Q CA 0.989 56.677 55.803 -0.193 0.000 0.840 8 Q CB -0.128 28.463 28.738 -0.245 0.000 0.898 8 Q HN 0.270 nan 8.270 nan 0.000 0.424 9 L N 0.075 121.230 121.223 -0.113 0.000 2.046 9 L HA -0.178 4.162 4.340 0.000 0.000 0.208 9 L C 2.552 179.366 176.870 -0.094 0.000 1.077 9 L CA 0.900 55.685 54.840 -0.093 0.000 0.747 9 L CB -0.685 41.326 42.059 -0.080 0.000 0.896 9 L HN 0.216 nan 8.230 nan 0.000 0.432 10 A N 0.285 123.050 122.820 -0.092 0.000 1.908 10 A HA -0.231 4.089 4.320 0.000 0.000 0.218 10 A C 2.543 180.053 177.584 -0.123 0.000 1.181 10 A CA 1.980 53.960 52.037 -0.095 0.000 0.627 10 A CB -0.750 18.203 19.000 -0.077 0.000 0.818 10 A HN 0.417 nan 8.150 nan 0.000 0.445 11 A N -0.187 122.557 122.820 -0.126 0.000 1.933 11 A HA -0.173 4.147 4.320 0.000 0.000 0.218 11 A C 1.768 179.284 177.584 -0.113 0.000 1.175 11 A CA 1.844 53.800 52.037 -0.135 0.000 0.628 11 A CB -0.570 18.362 19.000 -0.113 0.000 0.814 11 A HN 0.476 nan 8.150 nan 0.000 0.444 12 D N -0.215 120.126 120.400 -0.099 0.000 2.117 12 D HA -0.123 4.517 4.640 0.000 0.000 0.197 12 D C 1.753 177.997 176.300 -0.092 0.000 0.987 12 D CA 0.897 54.845 54.000 -0.087 0.000 0.829 12 D CB -0.290 40.462 40.800 -0.081 0.000 0.961 12 D HN 0.246 nan 8.370 nan 0.000 0.460 13 L N 0.908 122.071 121.223 -0.101 0.000 2.083 13 L HA -0.072 4.268 4.340 0.000 0.000 0.209 13 L C 2.361 179.169 176.870 -0.104 0.000 1.083 13 L CA 1.358 56.136 54.840 -0.104 0.000 0.752 13 L CB -0.617 41.378 42.059 -0.106 0.000 0.899 13 L HN -0.025 nan 8.230 nan 0.000 0.433 14 R N -1.118 119.311 120.500 -0.118 0.000 2.075 14 R HA -0.133 4.207 4.340 0.000 0.000 0.232 14 R C 2.327 178.568 176.300 -0.098 0.000 1.126 14 R CA 1.179 57.204 56.100 -0.125 0.000 0.963 14 R CB -0.236 29.948 30.300 -0.194 0.000 0.858 14 R HN 0.272 nan 8.270 nan 0.000 0.435 15 R N 0.654 121.100 120.500 -0.092 0.000 2.092 15 R HA -0.080 4.260 4.340 0.000 0.000 0.231 15 R C 2.179 178.440 176.300 -0.065 0.000 1.119 15 R CA 1.332 57.390 56.100 -0.070 0.000 0.970 15 R CB -0.204 30.058 30.300 -0.064 0.000 0.864 15 R HN 0.187 nan 8.270 nan 0.000 0.440 16 A N 0.866 123.642 122.820 -0.073 0.000 1.892 16 A HA -0.207 4.113 4.320 0.000 0.000 0.218 16 A C 2.363 179.905 177.584 -0.071 0.000 1.188 16 A CA 2.012 54.005 52.037 -0.074 0.000 0.631 16 A CB -0.943 18.003 19.000 -0.090 0.000 0.822 16 A HN 0.552 nan 8.150 nan 0.000 0.447 17 A N -0.489 122.287 122.820 -0.073 0.000 1.873 17 A HA -0.153 4.167 4.320 0.000 0.000 0.215 17 A C 1.904 179.458 177.584 -0.050 0.000 1.186 17 A CA 1.642 53.642 52.037 -0.063 0.000 0.616 17 A CB -0.593 18.371 19.000 -0.061 0.000 0.823 17 A HN 0.629 nan 8.150 nan 0.000 0.442 18 E N -0.556 119.615 120.200 -0.048 0.000 2.160 18 E HA -0.220 4.130 4.350 0.000 0.000 0.195 18 E C 2.045 178.626 176.600 -0.031 0.000 0.991 18 E CA 1.449 57.827 56.400 -0.037 0.000 0.810 18 E CB -0.110 29.568 29.700 -0.036 0.000 0.742 18 E HN 0.723 nan 8.360 nan 0.000 0.466 19 Q N -1.105 118.674 119.800 -0.035 0.000 2.384 19 Q HA 0.098 4.439 4.340 0.000 0.000 0.207 19 Q C 0.806 176.788 176.000 -0.029 0.000 0.904 19 Q CA 0.348 56.134 55.803 -0.029 0.000 0.933 19 Q CB 1.103 29.823 28.738 -0.031 0.000 1.077 19 Q HN 0.354 nan 8.270 nan 0.000 0.522 20 G N 2.118 110.895 108.800 -0.038 0.000 2.249 20 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 20 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 20 G C -0.424 174.452 174.900 -0.041 0.000 1.036 20 G CA 0.477 45.552 45.100 -0.042 0.000 0.824 20 G HN 0.322 nan 8.290 nan 0.000 0.504 21 E N -0.124 120.049 120.200 -0.045 0.000 2.216 21 E HA 0.606 4.956 4.350 0.000 0.000 0.260 21 E C 0.454 177.019 176.600 -0.058 0.000 0.880 21 E CA -0.229 56.145 56.400 -0.043 0.000 0.765 21 E CB 1.495 31.175 29.700 -0.033 0.000 1.174 21 E HN 0.605 nan 8.360 nan 0.000 0.417 22 A N 3.772 126.553 122.820 -0.064 0.000 2.407 22 A HA 0.507 4.827 4.320 0.000 0.000 0.248 22 A C 0.218 177.758 177.584 -0.074 0.000 1.082 22 A CA -0.296 51.690 52.037 -0.086 0.000 0.785 22 A CB 0.029 18.971 19.000 -0.098 0.000 1.020 22 A HN 0.689 nan 8.150 nan 0.000 0.489 23 I N -1.101 119.418 120.570 -0.086 0.000 2.947 23 I HA 0.812 4.982 4.170 0.000 0.000 0.314 23 I C 0.447 176.521 176.117 -0.072 0.000 1.028 23 I CA -1.148 60.109 61.300 -0.072 0.000 1.077 23 I CB 1.730 39.685 38.000 -0.074 0.000 1.274 23 I HN 0.652 nan 8.210 nan 0.000 0.485 24 A N 2.540 125.326 122.820 -0.057 0.000 2.386 24 A HA 0.545 4.865 4.320 0.000 0.000 0.248 24 A C -2.324 175.224 177.584 -0.059 0.000 1.082 24 A CA -1.132 50.875 52.037 -0.050 0.000 0.789 24 A CB -0.941 18.037 19.000 -0.037 0.000 1.025 24 A HN 0.638 nan 8.150 nan 0.000 0.490 25 P HA 0.040 nan 4.420 nan 0.000 0.265 25 P C 0.300 177.567 177.300 -0.053 0.000 1.187 25 P CA -0.132 62.933 63.100 -0.059 0.000 0.766 25 P CB 0.281 31.956 31.700 -0.041 0.000 0.820 26 L N 2.754 123.939 121.223 -0.063 0.000 2.509 26 L HA 0.054 4.394 4.340 0.000 0.000 0.222 26 L C 2.381 179.226 176.870 -0.041 0.000 1.123 26 L CA 1.045 55.851 54.840 -0.057 0.000 0.856 26 L CB -1.239 40.775 42.059 -0.075 0.000 0.985 26 L HN 0.421 nan 8.230 nan 0.000 0.456 27 R N 0.141 120.620 120.500 -0.034 0.000 2.103 27 R HA -0.209 4.131 4.340 0.000 0.000 0.242 27 R C 1.232 177.528 176.300 -0.007 0.000 1.142 27 R CA 2.180 58.270 56.100 -0.016 0.000 0.960 27 R CB -0.964 29.333 30.300 -0.005 0.000 0.858 27 R HN 0.318 nan 8.270 nan 0.000 0.439 28 D N 0.947 121.341 120.400 -0.009 0.000 2.224 28 D HA -0.073 4.568 4.640 0.000 0.000 0.205 28 D C 1.778 178.075 176.300 -0.005 0.000 0.965 28 D CA 0.745 54.743 54.000 -0.004 0.000 0.852 28 D CB -0.047 40.750 40.800 -0.005 0.000 0.947 28 D HN 0.169 nan 8.370 nan 0.000 0.494 29 L N 0.366 121.582 121.223 -0.012 0.000 2.240 29 L HA 0.064 4.404 4.340 0.000 0.000 0.211 29 L C 2.084 178.950 176.870 -0.007 0.000 1.106 29 L CA 0.880 55.713 54.840 -0.012 0.000 0.793 29 L CB -0.287 41.759 42.059 -0.021 0.000 0.927 29 L HN 0.252 nan 8.230 nan 0.000 0.446 30 I N -4.531 116.034 120.570 -0.008 0.000 4.035 30 I HA 0.524 4.694 4.170 0.000 0.000 0.321 30 I C 0.645 176.769 176.117 0.012 0.000 1.289 30 I CA 0.186 61.486 61.300 -0.000 0.000 1.236 30 I CB 0.116 38.111 38.000 -0.009 0.000 1.076 30 I HN 0.105 nan 8.210 nan 0.000 0.418 31 G N 2.488 111.295 108.800 0.012 0.000 3.209 31 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 31 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 31 G C 0.012 174.930 174.900 0.030 0.000 1.065 31 G CA -0.107 45.005 45.100 0.020 0.000 0.812 31 G HN 0.344 nan 8.290 nan 0.000 0.573 32 I N 0.483 121.071 120.570 0.029 0.000 2.300 32 I HA -0.162 4.008 4.170 0.000 0.000 0.252 32 I C 1.496 177.651 176.117 0.064 0.000 1.119 32 I CA 2.294 63.619 61.300 0.041 0.000 1.384 32 I CB 0.161 38.180 38.000 0.031 0.000 1.062 32 I HN 0.615 nan 8.210 nan 0.000 0.426 33 D N -0.538 119.894 120.400 0.053 0.000 2.891 33 D HA 0.065 4.705 4.640 0.000 0.000 0.312 33 D C -0.162 176.183 176.300 0.075 0.000 1.354 33 D CA -0.279 53.758 54.000 0.062 0.000 0.838 33 D CB -0.829 39.981 40.800 0.017 0.000 1.117 33 D HN 0.097 nan 8.370 nan 0.000 0.473 34 N N 1.012 119.763 118.700 0.085 0.000 3.083 34 N HA 0.270 5.010 4.740 0.000 0.000 0.260 34 N C 1.039 176.626 175.510 0.128 0.000 1.163 34 N CA -0.167 52.936 53.050 0.087 0.000 1.060 34 N CB 0.804 39.326 38.487 0.057 0.000 1.345 34 N HN 0.217 nan 8.380 nan 0.000 0.515 35 A N 1.920 124.857 122.820 0.195 0.000 1.877 35 A HA -0.182 4.139 4.320 0.000 0.000 0.216 35 A C 1.949 179.703 177.584 0.284 0.000 1.186 35 A CA 1.538 53.765 52.037 0.317 0.000 0.620 35 A CB -0.507 18.751 19.000 0.431 0.000 0.822 35 A HN 0.713 nan 8.150 nan 0.000 0.443 36 E N -0.158 120.174 120.200 0.220 0.000 2.097 36 E HA -0.201 4.149 4.350 0.000 0.000 0.196 36 E C 2.072 178.760 176.600 0.146 0.000 1.000 36 E CA 1.380 57.890 56.400 0.185 0.000 0.804 36 E CB -0.279 29.489 29.700 0.113 0.000 0.740 36 E HN 0.558 nan 8.360 nan 0.000 0.454 37 A N 0.973 123.851 122.820 0.096 0.000 1.897 37 A HA -0.009 4.311 4.320 0.000 0.000 0.215 37 A C 2.412 180.009 177.584 0.022 0.000 1.181 37 A CA 1.612 53.683 52.037 0.055 0.000 0.620 37 A CB -0.791 18.230 19.000 0.035 0.000 0.821 37 A HN 0.425 nan 8.150 nan 0.000 0.443 38 A N -1.183 121.624 122.820 -0.022 0.000 1.883 38 A HA -0.172 4.148 4.320 0.000 0.000 0.217 38 A C 2.109 179.580 177.584 -0.188 0.000 1.186 38 A CA 1.688 53.633 52.037 -0.154 0.000 0.624 38 A CB -0.941 17.892 19.000 -0.278 0.000 0.822 38 A HN 0.626 nan 8.150 nan 0.000 0.444 39 Y N -0.324 119.940 120.300 -0.060 0.000 2.293 39 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 39 Y C 2.872 178.778 175.900 0.010 0.000 1.137 39 Y CA 0.809 58.867 58.100 -0.070 0.000 1.202 39 Y CB -0.181 38.251 38.460 -0.046 0.000 0.990 39 Y HN 0.371 nan 8.280 nan 0.000 0.537 40 A N 0.223 123.143 122.820 0.167 0.000 1.902 40 A HA -0.163 4.157 4.320 0.000 0.000 0.217 40 A C 2.142 179.805 177.584 0.131 0.000 1.181 40 A CA 1.599 53.723 52.037 0.145 0.000 0.623 40 A CB -0.936 18.122 19.000 0.097 0.000 0.818 40 A HN 0.485 nan 8.150 nan 0.000 0.443 41 I N -0.675 119.928 120.570 0.054 0.000 2.179 41 I HA -0.318 3.852 4.170 0.000 0.000 0.242 41 I C 2.810 178.941 176.117 0.023 0.000 1.088 41 I CA 1.826 63.134 61.300 0.013 0.000 1.357 41 I CB -0.416 37.558 38.000 -0.043 0.000 1.051 41 I HN 0.515 nan 8.210 nan 0.000 0.409 42 Q N 0.371 120.179 119.800 0.013 0.000 2.112 42 Q HA -0.329 4.011 4.340 0.000 0.000 0.206 42 Q C 2.260 178.338 176.000 0.131 0.000 0.987 42 Q CA 2.235 58.060 55.803 0.036 0.000 0.858 42 Q CB -0.180 28.552 28.738 -0.010 0.000 0.905 42 Q HN 0.560 nan 8.270 nan 0.000 0.420 43 H N 0.231 119.356 119.070 0.092 0.000 2.321 43 H HA -0.110 4.447 4.556 0.000 0.000 0.300 43 H C 1.926 177.316 175.328 0.103 0.000 1.087 43 H CA 2.028 58.148 56.048 0.119 0.000 1.319 43 H CB -0.118 29.718 29.762 0.123 0.000 1.379 43 H HN 0.255 nan 8.280 nan 0.000 0.501 44 I N 0.764 121.387 120.570 0.089 0.000 2.113 44 I HA -0.325 3.845 4.170 0.000 0.000 0.242 44 I C 1.802 177.926 176.117 0.011 0.000 1.064 44 I CA 1.459 62.776 61.300 0.029 0.000 1.320 44 I CB -1.056 36.967 38.000 0.038 0.000 1.028 44 I HN 0.409 nan 8.210 nan 0.000 0.406 45 N N 0.649 119.360 118.700 0.018 0.000 2.188 45 N HA -0.082 4.658 4.740 0.000 0.000 0.184 45 N C 2.015 177.586 175.510 0.101 0.000 1.018 45 N CA 0.795 53.861 53.050 0.028 0.000 0.858 45 N CB -0.384 38.101 38.487 -0.003 0.000 0.989 45 N HN 0.172 nan 8.380 nan 0.000 0.426 46 V N 1.036 121.023 119.914 0.121 0.000 2.295 46 V HA -0.200 3.920 4.120 0.000 0.000 0.246 46 V C 2.408 178.579 176.094 0.129 0.000 1.049 46 V CA 1.469 63.912 62.300 0.239 0.000 1.024 46 V CB -0.462 31.476 31.823 0.191 0.000 0.648 46 V HN 0.198 nan 8.190 nan 0.000 0.447 47 Q N -0.391 119.381 119.800 -0.046 0.000 2.084 47 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 47 Q C 2.105 178.115 176.000 0.017 0.000 0.978 47 Q CA 2.242 58.000 55.803 -0.075 0.000 0.844 47 Q CB -0.569 28.047 28.738 -0.203 0.000 0.898 47 Q HN 0.865 nan 8.270 nan 0.000 0.426 48 H N -0.363 118.680 119.070 -0.045 0.000 2.321 48 H HA -0.103 4.453 4.556 0.000 0.000 0.300 48 H C 1.152 176.449 175.328 -0.052 0.000 1.087 48 H CA 1.995 58.019 56.048 -0.040 0.000 1.319 48 H CB 0.123 29.861 29.762 -0.041 0.000 1.379 48 H HN 0.240 nan 8.280 nan 0.000 0.501 49 D N -0.380 120.062 120.400 0.071 0.000 2.144 49 D HA -0.121 4.519 4.640 0.000 0.000 0.200 49 D C 2.384 178.629 176.300 -0.092 0.000 0.978 49 D CA 1.025 54.976 54.000 -0.081 0.000 0.833 49 D CB -0.279 40.352 40.800 -0.281 0.000 0.961 49 D HN 0.270 nan 8.370 nan 0.000 0.470 50 V N 1.233 121.157 119.914 0.017 0.000 2.407 50 V HA -0.212 3.908 4.120 0.000 0.000 0.248 50 V C 2.427 178.509 176.094 -0.020 0.000 1.055 50 V CA 1.678 64.007 62.300 0.050 0.000 1.049 50 V CB -0.700 31.181 31.823 0.096 0.000 0.662 50 V HN 0.194 nan 8.190 nan 0.000 0.455 51 A N -0.606 122.174 122.820 -0.067 0.000 2.070 51 A HA -0.220 4.100 4.320 0.000 0.000 0.220 51 A C 1.971 179.484 177.584 -0.119 0.000 1.159 51 A CA 1.376 53.354 52.037 -0.098 0.000 0.656 51 A CB -0.339 18.576 19.000 -0.141 0.000 0.800 51 A HN 0.695 nan 8.150 nan 0.000 0.453 52 Q N -1.471 118.245 119.800 -0.141 0.000 2.246 52 Q HA 0.335 4.675 4.340 0.000 0.000 0.202 52 Q C 0.939 176.891 176.000 -0.079 0.000 0.883 52 Q CA 0.265 55.996 55.803 -0.120 0.000 0.952 52 Q CB 0.275 28.929 28.738 -0.141 0.000 1.078 52 Q HN 0.798 nan 8.270 nan 0.000 0.493 53 G N 1.867 110.634 108.800 -0.055 0.000 2.157 53 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 53 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 53 G C 0.115 175.007 174.900 -0.014 0.000 0.979 53 G CA -0.259 44.825 45.100 -0.027 0.000 0.650 53 G HN 0.286 nan 8.290 nan 0.000 0.529 54 R N 0.498 120.973 120.500 -0.041 0.000 2.489 54 R HA 0.390 4.730 4.340 0.000 0.000 0.287 54 R C 0.657 177.060 176.300 0.170 0.000 1.053 54 R CA -0.275 55.806 56.100 -0.033 0.000 1.036 54 R CB 0.283 30.391 30.300 -0.321 0.000 0.966 54 R HN 0.333 nan 8.270 nan 0.000 0.432 55 R N 3.747 124.392 120.500 0.242 0.000 2.229 55 R HA 0.193 4.534 4.340 0.000 0.000 0.332 55 R C -0.928 175.548 176.300 0.293 0.000 0.989 55 R CA -0.564 55.675 56.100 0.231 0.000 0.842 55 R CB 1.068 31.442 30.300 0.122 0.000 1.119 55 R HN 0.343 nan 8.270 nan 0.000 0.456 56 V N 6.275 126.287 119.914 0.162 0.000 2.521 56 V HA -0.011 4.109 4.120 0.000 0.000 0.286 56 V C 1.170 177.245 176.094 -0.031 0.000 1.034 56 V CA 0.192 62.445 62.300 -0.077 0.000 1.045 56 V CB 1.297 33.048 31.823 -0.120 0.000 0.974 56 V HN 0.810 nan 8.190 nan 0.000 0.480 57 V N 1.646 121.529 119.914 -0.051 0.000 3.604 57 V HA 0.814 4.934 4.120 0.000 0.000 0.277 57 V C 0.675 176.750 176.094 -0.032 0.000 1.399 57 V CA 0.840 63.141 62.300 0.002 0.000 1.034 57 V CB -0.030 31.839 31.823 0.077 0.000 0.824 57 V HN 1.114 nan 8.190 nan 0.000 0.439 58 G N 0.326 109.074 108.800 -0.086 0.000 2.336 58 G HA2 0.478 4.438 3.960 0.000 0.000 0.286 58 G HA3 0.478 4.438 3.960 0.000 0.000 0.286 58 G C -1.765 173.069 174.900 -0.110 0.000 1.269 58 G CA -0.853 44.191 45.100 -0.093 0.000 0.873 58 G HN 0.256 nan 8.290 nan 0.000 0.494 59 R N -0.149 120.300 120.500 -0.085 0.000 2.867 59 R HA 0.668 5.008 4.340 0.000 0.000 0.268 59 R C -0.887 175.408 176.300 -0.007 0.000 1.014 59 R CA -0.933 55.154 56.100 -0.022 0.000 0.946 59 R CB 2.116 32.404 30.300 -0.019 0.000 1.208 59 R HN 0.692 nan 8.270 nan 0.000 0.477 60 K N 1.430 121.875 120.400 0.074 0.000 2.270 60 K HA 0.381 4.701 4.320 0.000 0.000 0.255 60 K C -1.143 175.562 176.600 0.175 0.000 0.936 60 K CA -0.508 55.821 56.287 0.070 0.000 0.809 60 K CB 1.870 34.393 32.500 0.039 0.000 1.131 60 K HN 0.330 nan 8.250 nan 0.000 0.427 61 V N 2.740 122.744 119.914 0.149 0.000 2.427 61 V HA 0.572 4.692 4.120 0.000 0.000 0.286 61 V C 0.665 176.821 176.094 0.103 0.000 1.034 61 V CA -0.536 61.873 62.300 0.182 0.000 0.893 61 V CB 1.271 33.197 31.823 0.172 0.000 0.982 61 V HN 0.924 nan 8.190 nan 0.000 0.452 62 G N 2.649 111.500 108.800 0.086 0.000 2.685 62 G HA2 0.629 4.590 3.960 0.000 0.000 0.298 62 G HA3 0.629 4.590 3.960 0.000 0.000 0.298 62 G C -0.401 174.513 174.900 0.024 0.000 1.277 62 G CA -1.173 43.959 45.100 0.052 0.000 0.986 62 G HN 0.895 nan 8.290 nan 0.000 0.487 63 L N -0.478 120.769 121.223 0.039 0.000 3.713 63 L HA -0.240 4.100 4.340 0.000 0.000 0.499 63 L C 1.635 178.521 176.870 0.026 0.000 1.281 63 L CA 0.520 55.388 54.840 0.047 0.000 0.796 63 L CB -2.170 39.940 42.059 0.085 0.000 1.535 63 L HN 0.803 nan 8.230 nan 0.000 0.851 64 T N -5.599 109.006 114.554 0.085 0.000 3.060 64 T HA 0.069 4.419 4.350 0.000 0.000 0.249 64 T C 0.777 175.533 174.700 0.093 0.000 1.079 64 T CA 0.097 62.230 62.100 0.055 0.000 1.013 64 T CB -0.010 68.892 68.868 0.057 0.000 0.975 64 T HN 0.547 nan 8.240 nan 0.000 0.518 65 H N 2.209 121.264 119.070 -0.026 0.000 2.604 65 H HA 0.191 4.748 4.556 0.000 0.000 0.306 65 H C -1.827 173.489 175.328 -0.019 0.000 1.075 65 H CA -2.141 53.896 56.048 -0.018 0.000 1.357 65 H CB 1.796 31.551 29.762 -0.011 0.000 1.426 65 H HN 0.107 nan 8.280 nan 0.000 0.470 66 P HA -0.129 nan 4.420 nan 0.000 0.221 66 P C 1.419 178.741 177.300 0.038 0.000 1.145 66 P CA 1.148 64.263 63.100 0.024 0.000 0.795 66 P CB 0.366 32.064 31.700 -0.003 0.000 0.775 67 K N -0.313 120.125 120.400 0.063 0.000 1.978 67 K HA -0.113 4.207 4.320 0.000 0.000 0.214 67 K C 1.862 178.490 176.600 0.046 0.000 1.049 67 K CA 1.574 57.892 56.287 0.053 0.000 0.939 67 K CB -0.862 31.677 32.500 0.065 0.000 0.721 67 K HN -0.089 nan 8.250 nan 0.000 0.441 68 V N 1.741 121.690 119.914 0.058 0.000 2.469 68 V HA -0.293 3.827 4.120 0.000 0.000 0.251 68 V C 2.268 178.390 176.094 0.046 0.000 1.064 68 V CA 1.722 64.044 62.300 0.038 0.000 1.066 68 V CB -0.584 31.248 31.823 0.015 0.000 0.667 68 V HN 0.394 nan 8.190 nan 0.000 0.461 69 Q N -0.788 119.039 119.800 0.045 0.000 2.050 69 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 69 Q C 2.513 178.519 176.000 0.010 0.000 0.980 69 Q CA 1.520 57.338 55.803 0.025 0.000 0.840 69 Q CB -0.222 28.517 28.738 0.001 0.000 0.898 69 Q HN 0.561 nan 8.270 nan 0.000 0.424 70 Q N 0.677 120.483 119.800 0.010 0.000 2.020 70 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 70 Q C 1.817 177.823 176.000 0.011 0.000 0.982 70 Q CA 1.338 57.144 55.803 0.004 0.000 0.838 70 Q CB -0.484 28.257 28.738 0.005 0.000 0.899 70 Q HN 0.454 nan 8.270 nan 0.000 0.423 71 Q N -0.120 119.691 119.800 0.019 0.000 2.576 71 Q HA -0.144 4.196 4.340 0.000 0.000 0.218 71 Q C 0.247 176.267 176.000 0.033 0.000 0.983 71 Q CA 0.671 56.488 55.803 0.023 0.000 0.920 71 Q CB 0.220 28.971 28.738 0.022 0.000 0.973 71 Q HN 0.163 nan 8.270 nan 0.000 0.528 72 L N -1.606 119.640 121.223 0.039 0.000 3.217 72 L HA 0.339 4.679 4.340 0.000 0.000 0.288 72 L C 0.823 177.716 176.870 0.039 0.000 1.202 72 L CA 0.815 55.691 54.840 0.061 0.000 1.027 72 L CB 1.258 43.383 42.059 0.110 0.000 1.427 72 L HN 0.212 nan 8.230 nan 0.000 0.600 73 G N -0.051 108.751 108.800 0.002 0.000 2.141 73 G HA2 -0.178 3.782 3.960 0.000 0.000 0.242 73 G HA3 -0.178 3.782 3.960 0.000 0.000 0.242 73 G C 0.109 174.960 174.900 -0.082 0.000 0.982 73 G CA 0.207 45.291 45.100 -0.027 0.000 0.662 73 G HN 0.336 nan 8.290 nan 0.000 0.527 74 V N -2.953 116.899 119.914 -0.103 0.000 3.141 74 V HA 0.889 5.009 4.120 0.000 0.000 0.312 74 V C 0.309 176.338 176.094 -0.108 0.000 1.157 74 V CA -0.126 62.068 62.300 -0.177 0.000 1.041 74 V CB 2.093 33.676 31.823 -0.401 0.000 1.071 74 V HN 0.239 nan 8.190 nan 0.000 0.441 75 D N -1.551 118.784 120.400 -0.108 0.000 2.503 75 D HA 0.182 4.822 4.640 0.000 0.000 0.218 75 D C 0.281 176.541 176.300 -0.066 0.000 1.183 75 D CA -0.074 53.888 54.000 -0.064 0.000 0.827 75 D CB 0.343 41.121 40.800 -0.036 0.000 1.034 75 D HN 0.469 nan 8.370 nan 0.000 0.510 76 Q N 0.952 120.695 119.800 -0.096 0.000 2.257 76 Q HA 0.407 4.747 4.340 0.000 0.000 0.262 76 Q C -2.348 173.562 176.000 -0.150 0.000 0.997 76 Q CA -1.695 54.063 55.803 -0.076 0.000 0.873 76 Q CB 2.566 31.337 28.738 0.055 0.000 1.312 76 Q HN 0.110 nan 8.270 nan 0.000 0.450 77 P HA 0.266 nan 4.420 nan 0.000 0.341 77 P C -0.812 176.399 177.300 -0.149 0.000 1.332 77 P CA -0.139 62.703 63.100 -0.429 0.000 0.769 77 P CB 0.772 31.977 31.700 -0.825 0.000 1.726 78 D N -2.326 118.022 120.400 -0.086 0.000 2.753 78 D HA 0.533 5.173 4.640 0.000 0.000 0.224 78 D C -1.556 175.011 176.300 0.444 0.000 1.213 78 D CA -0.425 53.727 54.000 0.252 0.000 0.833 78 D CB 1.293 42.147 40.800 0.090 0.000 1.607 78 D HN 0.265 nan 8.370 nan 0.000 0.463 79 F N 0.213 120.438 119.950 0.459 0.000 2.576 79 F HA 0.916 5.443 4.527 0.000 0.000 0.313 79 F C -0.334 175.608 175.800 0.237 0.000 1.078 79 F CA -0.655 57.553 58.000 0.347 0.000 0.921 79 F CB 1.867 41.091 39.000 0.373 0.000 1.232 79 F HN 0.319 nan 8.300 nan 0.000 0.459 80 G N 0.571 109.579 108.800 0.347 0.000 2.658 80 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 80 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 80 G C -1.798 173.256 174.900 0.257 0.000 1.320 80 G CA -1.104 44.114 45.100 0.197 0.000 0.933 80 G HN 0.742 nan 8.290 nan 0.000 0.476 81 T N 0.926 115.558 114.554 0.130 0.000 2.824 81 T HA 0.552 4.902 4.350 0.000 0.000 0.280 81 T C -0.074 174.513 174.700 -0.187 0.000 0.995 81 T CA -0.164 61.915 62.100 -0.036 0.000 1.009 81 T CB 1.079 69.885 68.868 -0.103 0.000 0.955 81 T HN 0.283 nan 8.240 nan 0.000 0.452 82 L N 3.287 124.358 121.223 -0.253 0.000 2.317 82 L HA 0.628 4.968 4.340 0.000 0.000 0.281 82 L C -0.859 175.832 176.870 -0.299 0.000 1.024 82 L CA -0.856 53.896 54.840 -0.146 0.000 0.810 82 L CB 0.936 42.937 42.059 -0.097 0.000 1.240 82 L HN 0.539 nan 8.230 nan 0.000 0.427 83 F N 0.092 120.141 119.950 0.165 0.000 2.492 83 F HA 0.472 4.999 4.527 0.000 0.000 0.327 83 F C 1.174 177.045 175.800 0.119 0.000 1.079 83 F CA -0.487 57.581 58.000 0.113 0.000 0.967 83 F CB 1.779 40.823 39.000 0.072 0.000 1.169 83 F HN 0.551 nan 8.300 nan 0.000 0.472 84 A N 1.089 124.063 122.820 0.257 0.000 1.927 84 A HA -0.294 4.026 4.320 0.000 0.000 0.220 84 A C 1.691 179.295 177.584 0.033 0.000 1.185 84 A CA 2.460 54.573 52.037 0.127 0.000 0.639 84 A CB -1.252 17.798 19.000 0.083 0.000 0.820 84 A HN 0.913 nan 8.150 nan 0.000 0.451 85 D N -1.373 119.054 120.400 0.045 0.000 2.371 85 D HA -0.054 4.586 4.640 0.000 0.000 0.221 85 D C 1.492 177.720 176.300 -0.120 0.000 0.986 85 D CA 0.862 54.822 54.000 -0.067 0.000 0.899 85 D CB -0.405 40.364 40.800 -0.052 0.000 0.902 85 D HN 0.493 nan 8.370 nan 0.000 0.530 86 M N -0.136 119.456 119.600 -0.014 0.000 2.619 86 M HA 0.071 4.551 4.480 0.000 0.000 0.251 86 M C 0.335 176.386 176.300 -0.415 0.000 1.106 86 M CA -0.025 55.259 55.300 -0.027 0.000 1.086 86 M CB 0.392 33.146 32.600 0.257 0.000 1.465 86 M HN 0.184 nan 8.290 nan 0.000 0.506 87 C N 1.551 120.487 119.300 -0.607 0.000 2.303 87 C HA 0.327 4.787 4.460 0.000 0.000 0.341 87 C C -0.462 174.172 174.990 -0.593 0.000 1.244 87 C CA -0.808 57.679 59.018 -0.885 0.000 1.765 87 C CB -1.002 26.401 27.740 -0.563 0.000 2.379 87 C HN 0.298 nan 8.230 nan 0.000 0.530 88 Y N 3.578 123.655 120.300 -0.372 0.000 2.387 88 Y HA 0.530 5.080 4.550 0.000 0.000 0.330 88 Y C 1.113 176.921 175.900 -0.154 0.000 1.133 88 Y CA 0.341 58.318 58.100 -0.206 0.000 1.152 88 Y CB 1.332 39.685 38.460 -0.179 0.000 1.215 88 Y HN 0.853 nan 8.280 nan 0.000 0.466 89 G N 0.839 109.656 108.800 0.029 0.000 2.537 89 G HA2 0.103 4.063 3.960 0.000 0.000 0.273 89 G HA3 0.103 4.063 3.960 0.000 0.000 0.273 89 G C -0.857 174.055 174.900 0.019 0.000 1.189 89 G CA -0.554 44.549 45.100 0.004 0.000 0.881 89 G HN 0.610 nan 8.290 nan 0.000 0.535 90 D N -0.723 119.677 120.400 0.001 0.000 2.525 90 D HA -0.093 4.547 4.640 0.000 0.000 0.235 90 D C 1.098 177.393 176.300 -0.007 0.000 1.137 90 D CA 0.904 54.901 54.000 -0.004 0.000 0.868 90 D CB -0.031 40.762 40.800 -0.011 0.000 1.180 90 D HN 0.660 nan 8.370 nan 0.000 0.465 91 N N 1.192 119.882 118.700 -0.016 0.000 2.747 91 N HA -0.238 4.502 4.740 0.000 0.000 0.249 91 N C -0.574 174.922 175.510 -0.024 0.000 1.107 91 N CA 0.379 53.417 53.050 -0.020 0.000 0.707 91 N CB -0.420 38.060 38.487 -0.010 0.000 1.054 91 N HN 0.589 nan 8.380 nan 0.000 0.555 92 E N -0.069 120.112 120.200 -0.031 0.000 2.302 92 E HA 0.520 4.870 4.350 0.000 0.000 0.255 92 E C -0.072 176.472 176.600 -0.092 0.000 1.099 92 E CA -0.643 55.746 56.400 -0.019 0.000 0.929 92 E CB 0.946 30.686 29.700 0.066 0.000 1.203 92 E HN 0.221 nan 8.360 nan 0.000 0.459 93 I N 2.267 122.791 120.570 -0.077 0.000 2.339 93 I HA 0.262 4.432 4.170 0.000 0.000 0.290 93 I C -0.513 175.464 176.117 -0.235 0.000 0.994 93 I CA -0.322 60.895 61.300 -0.138 0.000 1.191 93 I CB 0.994 38.963 38.000 -0.052 0.000 1.343 93 I HN 0.297 nan 8.210 nan 0.000 0.458 94 I N 8.429 128.720 120.570 -0.464 0.000 2.336 94 I HA 0.312 4.482 4.170 0.000 0.000 0.292 94 I C -2.243 173.757 176.117 -0.196 0.000 0.991 94 I CA -2.088 58.841 61.300 -0.618 0.000 1.227 94 I CB 1.198 38.556 38.000 -1.072 0.000 1.366 94 I HN 0.229 nan 8.210 nan 0.000 0.466 95 P HA -0.037 nan 4.420 nan 0.000 0.267 95 P C 0.375 177.801 177.300 0.210 0.000 1.209 95 P CA 0.010 63.172 63.100 0.103 0.000 0.763 95 P CB 0.340 32.097 31.700 0.095 0.000 0.816 96 F N 3.804 123.849 119.950 0.159 0.000 2.202 96 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 96 F C 1.958 177.834 175.800 0.126 0.000 1.082 96 F CA 2.239 60.362 58.000 0.205 0.000 1.313 96 F CB -0.470 38.615 39.000 0.142 0.000 1.024 96 F HN 0.267 nan 8.300 nan 0.000 0.495 97 S N -0.367 115.365 115.700 0.053 0.000 2.515 97 S HA -0.132 4.339 4.470 0.000 0.000 0.231 97 S C 1.964 176.530 174.600 -0.056 0.000 0.987 97 S CA 0.615 58.786 58.200 -0.048 0.000 0.936 97 S CB -0.531 62.698 63.200 0.047 0.000 0.766 97 S HN 0.444 nan 8.310 nan 0.000 0.528 98 R N 1.813 122.310 120.500 -0.006 0.000 2.091 98 R HA 0.033 4.373 4.340 0.000 0.000 0.238 98 R C 0.016 176.312 176.300 -0.007 0.000 1.136 98 R CA 1.258 57.371 56.100 0.022 0.000 0.959 98 R CB -0.555 29.793 30.300 0.080 0.000 0.856 98 R HN 0.348 nan 8.270 nan 0.000 0.437 99 V N 1.881 121.768 119.914 -0.046 0.000 2.417 99 V HA 0.273 4.393 4.120 0.000 0.000 0.291 99 V C -0.698 175.319 176.094 -0.128 0.000 1.024 99 V CA -1.078 61.196 62.300 -0.044 0.000 0.861 99 V CB 1.461 33.298 31.823 0.024 0.000 0.985 99 V HN 0.147 nan 8.190 nan 0.000 0.436 100 L N 5.665 126.832 121.223 -0.093 0.000 2.361 100 L HA 0.350 4.690 4.340 0.000 0.000 0.278 100 L C 0.644 177.480 176.870 -0.057 0.000 1.113 100 L CA 0.661 55.438 54.840 -0.106 0.000 0.849 100 L CB 0.045 42.044 42.059 -0.100 0.000 1.155 100 L HN 0.858 nan 8.230 nan 0.000 0.452 101 Q N 3.986 123.766 119.800 -0.033 0.000 2.454 101 Q HA -0.156 4.184 4.340 0.000 0.000 0.341 101 Q C -2.221 173.936 176.000 0.261 0.000 1.437 101 Q CA 0.120 56.008 55.803 0.140 0.000 0.935 101 Q CB -1.403 27.480 28.738 0.242 0.000 1.164 101 Q HN 0.515 nan 8.270 nan 0.000 0.373 102 P HA 0.333 nan 4.420 nan 0.000 0.279 102 P C -0.493 176.771 177.300 -0.060 0.000 1.239 102 P CA -0.095 63.008 63.100 0.004 0.000 0.789 102 P CB 0.998 32.597 31.700 -0.169 0.000 0.933 103 R N 1.739 122.197 120.500 -0.070 0.000 2.725 103 R HA 0.594 4.934 4.340 0.000 0.000 0.277 103 R C -0.502 175.675 176.300 -0.205 0.000 0.987 103 R CA -0.723 55.240 56.100 -0.228 0.000 0.901 103 R CB 1.133 31.204 30.300 -0.382 0.000 1.207 103 R HN 0.397 nan 8.270 nan 0.000 0.463 104 I N -0.756 119.617 120.570 -0.330 0.000 2.562 104 I HA 0.555 4.725 4.170 0.000 0.000 0.301 104 I C -0.259 175.740 176.117 -0.197 0.000 1.003 104 I CA -0.723 60.414 61.300 -0.272 0.000 1.127 104 I CB 1.612 39.340 38.000 -0.454 0.000 1.304 104 I HN 0.592 nan 8.210 nan 0.000 0.446 105 E N 3.164 123.305 120.200 -0.098 0.000 2.367 105 E HA 0.848 5.198 4.350 0.000 0.000 0.273 105 E C -1.522 175.075 176.600 -0.005 0.000 0.903 105 E CA -1.421 54.947 56.400 -0.053 0.000 0.764 105 E CB 2.066 31.735 29.700 -0.051 0.000 1.252 105 E HN 0.789 nan 8.360 nan 0.000 0.446 106 A N 2.148 124.979 122.820 0.018 0.000 2.327 106 A HA 0.501 4.821 4.320 0.000 0.000 0.283 106 A C -0.377 177.233 177.584 0.043 0.000 1.127 106 A CA -0.354 51.705 52.037 0.037 0.000 0.810 106 A CB 0.590 19.618 19.000 0.046 0.000 1.066 106 A HN 0.665 nan 8.150 nan 0.000 0.492 107 E N 0.918 121.145 120.200 0.044 0.000 2.433 107 E HA 0.440 4.790 4.350 0.000 0.000 0.278 107 E C -1.472 175.151 176.600 0.038 0.000 0.976 107 E CA -0.662 55.763 56.400 0.043 0.000 0.793 107 E CB 2.075 31.799 29.700 0.040 0.000 1.311 107 E HN 0.579 nan 8.360 nan 0.000 0.460 108 I N 1.557 122.146 120.570 0.032 0.000 2.336 108 I HA 0.385 4.555 4.170 0.000 0.000 0.292 108 I C -0.256 175.878 176.117 0.028 0.000 0.991 108 I CA -0.343 60.975 61.300 0.031 0.000 1.227 108 I CB 1.356 39.369 38.000 0.022 0.000 1.366 108 I HN 0.464 nan 8.210 nan 0.000 0.466 109 A N 7.907 130.748 122.820 0.035 0.000 2.312 109 A HA 0.856 5.176 4.320 0.000 0.000 0.326 109 A C -0.753 176.859 177.584 0.046 0.000 1.172 109 A CA -0.494 51.559 52.037 0.026 0.000 0.821 109 A CB 0.763 19.780 19.000 0.029 0.000 1.166 109 A HN 0.679 nan 8.150 nan 0.000 0.493 110 L N 2.186 123.430 121.223 0.034 0.000 2.362 110 L HA 0.643 4.984 4.340 0.000 0.000 0.271 110 L C -0.796 176.112 176.870 0.063 0.000 1.002 110 L CA -1.008 53.863 54.840 0.052 0.000 0.818 110 L CB 1.976 44.043 42.059 0.013 0.000 1.298 110 L HN 0.409 nan 8.230 nan 0.000 0.420 111 V N 3.429 123.411 119.914 0.114 0.000 2.513 111 V HA 0.480 4.600 4.120 0.000 0.000 0.299 111 V C -0.025 176.110 176.094 0.068 0.000 1.035 111 V CA -0.568 61.804 62.300 0.121 0.000 0.889 111 V CB 2.089 34.060 31.823 0.246 0.000 0.988 111 V HN 0.495 nan 8.190 nan 0.000 0.440 112 L N 3.780 125.023 121.223 0.034 0.000 2.322 112 L HA 0.516 4.856 4.340 0.000 0.000 0.279 112 L C 1.096 177.959 176.870 -0.012 0.000 1.036 112 L CA -0.669 54.168 54.840 -0.005 0.000 0.807 112 L CB 1.271 43.318 42.059 -0.019 0.000 1.226 112 L HN 0.631 nan 8.230 nan 0.000 0.433 113 N N 2.237 120.914 118.700 -0.038 0.000 2.331 113 N HA -0.047 4.693 4.740 0.000 0.000 0.180 113 N C 0.329 175.821 175.510 -0.029 0.000 1.019 113 N CA 0.625 53.649 53.050 -0.043 0.000 0.881 113 N CB 0.089 38.540 38.487 -0.059 0.000 0.972 113 N HN 0.607 nan 8.380 nan 0.000 0.435 114 R N 0.156 120.639 120.500 -0.029 0.000 2.752 114 R HA 0.288 4.628 4.340 0.000 0.000 0.271 114 R C -1.821 174.460 176.300 -0.031 0.000 1.026 114 R CA -0.600 55.483 56.100 -0.028 0.000 0.901 114 R CB 0.706 30.988 30.300 -0.030 0.000 1.243 114 R HN -0.301 nan 8.270 nan 0.000 0.463 115 D N 1.246 121.628 120.400 -0.031 0.000 2.423 115 D HA 0.221 4.861 4.640 0.000 0.000 0.238 115 D C -0.108 176.166 176.300 -0.044 0.000 1.142 115 D CA 0.212 54.190 54.000 -0.037 0.000 0.884 115 D CB 0.777 41.557 40.800 -0.033 0.000 1.199 115 D HN 0.324 nan 8.370 nan 0.000 0.438 116 L N 3.382 124.573 121.223 -0.054 0.000 2.457 116 L HA 0.208 4.548 4.340 0.000 0.000 0.252 116 L C -1.550 175.279 176.870 -0.068 0.000 1.132 116 L CA -1.243 53.560 54.840 -0.061 0.000 0.938 116 L CB 1.786 43.802 42.059 -0.071 0.000 1.246 116 L HN 0.214 nan 8.230 nan 0.000 0.476 117 P HA -0.005 nan 4.420 nan 0.000 0.227 117 P C 0.626 177.889 177.300 -0.061 0.000 1.161 117 P CA 0.286 63.351 63.100 -0.058 0.000 0.788 117 P CB 0.483 32.156 31.700 -0.045 0.000 0.822 118 A N 1.013 123.799 122.820 -0.056 0.000 2.451 118 A HA 0.296 4.616 4.320 0.000 0.000 0.266 118 A C 1.436 178.980 177.584 -0.065 0.000 1.119 118 A CA 0.209 52.215 52.037 -0.052 0.000 0.786 118 A CB -0.294 18.682 19.000 -0.039 0.000 1.061 118 A HN 0.253 nan 8.150 nan 0.000 0.503 119 T N -0.820 113.695 114.554 -0.066 0.000 3.160 119 T HA -0.026 4.324 4.350 0.000 0.000 0.257 119 T C 0.350 175.009 174.700 -0.067 0.000 1.147 119 T CA 1.054 63.105 62.100 -0.081 0.000 1.064 119 T CB -0.222 68.599 68.868 -0.078 0.000 0.949 119 T HN 0.687 nan 8.240 nan 0.000 0.526 120 D N 0.269 120.641 120.400 -0.047 0.000 2.650 120 D HA 0.197 4.837 4.640 0.000 0.000 0.265 120 D C 0.294 176.584 176.300 -0.017 0.000 1.339 120 D CA -0.847 53.136 54.000 -0.029 0.000 0.816 120 D CB -0.914 39.875 40.800 -0.019 0.000 1.091 120 D HN 0.509 nan 8.370 nan 0.000 0.483 121 I N 2.135 122.688 120.570 -0.027 0.000 2.845 121 I HA -0.016 4.154 4.170 0.000 0.000 0.296 121 I C 0.370 176.493 176.117 0.010 0.000 1.216 121 I CA 0.555 61.844 61.300 -0.017 0.000 1.438 121 I CB 0.680 38.657 38.000 -0.038 0.000 1.342 121 I HN 0.159 nan 8.210 nan 0.000 0.577 122 T N 3.499 118.070 114.554 0.028 0.000 2.944 122 T HA 0.215 4.565 4.350 0.000 0.000 0.284 122 T C 0.774 175.534 174.700 0.100 0.000 1.010 122 T CA -0.529 61.616 62.100 0.076 0.000 1.025 122 T CB 1.216 70.132 68.868 0.081 0.000 1.079 122 T HN 0.598 nan 8.240 nan 0.000 0.516 123 F N 1.940 121.883 119.950 -0.013 0.000 2.087 123 F HA -0.219 4.308 4.527 0.000 0.000 0.299 123 F C 2.349 178.159 175.800 0.016 0.000 1.100 123 F CA 2.677 60.657 58.000 -0.034 0.000 1.226 123 F CB -0.224 38.750 39.000 -0.045 0.000 0.983 123 F HN 0.855 nan 8.300 nan 0.000 0.479 124 D N -0.658 119.904 120.400 0.269 0.000 2.178 124 D HA -0.200 4.440 4.640 0.000 0.000 0.202 124 D C 1.673 178.041 176.300 0.114 0.000 0.974 124 D CA 1.473 55.612 54.000 0.232 0.000 0.841 124 D CB -0.742 40.174 40.800 0.194 0.000 0.953 124 D HN 0.482 nan 8.370 nan 0.000 0.478 125 E N 0.249 120.482 120.200 0.055 0.000 2.107 125 E HA -0.069 4.281 4.350 0.000 0.000 0.191 125 E C 2.252 178.840 176.600 -0.020 0.000 0.982 125 E CA 0.214 56.624 56.400 0.017 0.000 0.809 125 E CB -0.050 29.654 29.700 0.007 0.000 0.756 125 E HN 0.170 nan 8.360 nan 0.000 0.459 126 L N -0.006 121.168 121.223 -0.082 0.000 2.083 126 L HA -0.202 4.138 4.340 0.000 0.000 0.209 126 L C 1.995 178.773 176.870 -0.153 0.000 1.083 126 L CA 1.397 56.145 54.840 -0.154 0.000 0.752 126 L CB -0.257 41.647 42.059 -0.260 0.000 0.899 126 L HN 0.104 nan 8.230 nan 0.000 0.433 127 Y N 0.238 120.416 120.300 -0.204 0.000 2.102 127 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 127 Y C 2.640 178.477 175.900 -0.104 0.000 1.178 127 Y CA 2.121 60.124 58.100 -0.163 0.000 1.146 127 Y CB -0.696 37.682 38.460 -0.137 0.000 0.968 127 Y HN 0.393 nan 8.280 nan 0.000 0.504 128 N N -0.293 118.466 118.700 0.097 0.000 2.520 128 N HA -0.097 4.643 4.740 0.000 0.000 0.185 128 N C 1.352 176.857 175.510 -0.008 0.000 1.068 128 N CA 0.750 53.817 53.050 0.029 0.000 0.911 128 N CB -0.002 38.492 38.487 0.012 0.000 0.961 128 N HN 0.352 nan 8.380 nan 0.000 0.446 129 A N 0.126 122.933 122.820 -0.021 0.000 2.267 129 A HA 0.255 4.575 4.320 0.000 0.000 0.213 129 A C 0.807 178.363 177.584 -0.048 0.000 1.192 129 A CA -0.295 51.717 52.037 -0.042 0.000 0.851 129 A CB 0.195 19.165 19.000 -0.051 0.000 0.881 129 A HN 0.154 nan 8.150 nan 0.000 0.494 130 I N 0.466 121.011 120.570 -0.041 0.000 2.396 130 I HA 0.092 4.262 4.170 0.000 0.000 0.289 130 I C 1.295 177.363 176.117 -0.082 0.000 1.056 130 I CA -0.030 61.245 61.300 -0.041 0.000 1.365 130 I CB 1.397 39.386 38.000 -0.018 0.000 1.407 130 I HN 0.460 nan 8.210 nan 0.000 0.509 131 E N 5.824 125.959 120.200 -0.109 0.000 2.079 131 E HA 0.028 4.378 4.350 0.000 0.000 0.191 131 E C -0.471 175.850 176.600 -0.464 0.000 0.961 131 E CA 0.529 56.750 56.400 -0.298 0.000 0.823 131 E CB 0.416 29.970 29.700 -0.243 0.000 0.789 131 E HN 0.571 nan 8.360 nan 0.000 0.459 132 W N 0.146 121.456 121.300 0.016 0.000 2.936 132 W HA 0.464 5.124 4.660 0.000 0.000 0.338 132 W C -1.248 175.283 176.519 0.019 0.000 1.121 132 W CA -1.140 56.217 57.345 0.021 0.000 1.209 132 W CB 1.936 31.408 29.460 0.021 0.000 1.420 132 W HN -0.185 nan 8.180 nan 0.000 0.516 133 V N 5.808 125.912 119.914 0.317 0.000 2.487 133 V HA 0.813 4.933 4.120 0.000 0.000 0.298 133 V C -0.960 175.233 176.094 0.165 0.000 1.028 133 V CA -0.744 61.668 62.300 0.187 0.000 0.860 133 V CB 0.949 32.848 31.823 0.127 0.000 0.991 133 V HN 0.539 nan 8.190 nan 0.000 0.427 134 L N 4.030 125.319 121.223 0.110 0.000 2.393 134 L HA 0.835 5.175 4.340 0.000 0.000 0.260 134 L C -2.915 173.987 176.870 0.054 0.000 1.002 134 L CA -2.094 52.788 54.840 0.069 0.000 0.818 134 L CB 2.310 44.387 42.059 0.030 0.000 1.369 134 L HN 0.372 nan 8.230 nan 0.000 0.412 135 P HA 0.426 nan 4.420 nan 0.000 0.279 135 P C -1.090 176.237 177.300 0.044 0.000 1.239 135 P CA -0.023 63.100 63.100 0.038 0.000 0.789 135 P CB 1.870 33.584 31.700 0.024 0.000 0.933 136 A N 3.398 126.249 122.820 0.052 0.000 2.498 136 A HA 0.728 5.048 4.320 0.000 0.000 0.298 136 A C -1.129 176.498 177.584 0.072 0.000 1.075 136 A CA -0.832 51.252 52.037 0.080 0.000 0.714 136 A CB 1.162 20.220 19.000 0.097 0.000 1.299 136 A HN 0.462 nan 8.150 nan 0.000 0.407 137 L N 0.956 122.234 121.223 0.091 0.000 2.329 137 L HA 0.553 4.893 4.340 0.000 0.000 0.279 137 L C 0.143 177.085 176.870 0.120 0.000 1.014 137 L CA -0.335 54.551 54.840 0.077 0.000 0.814 137 L CB 1.847 43.941 42.059 0.058 0.000 1.257 137 L HN 0.820 nan 8.230 nan 0.000 0.424 138 E N 2.161 122.415 120.200 0.090 0.000 2.145 138 E HA 0.340 4.690 4.350 0.000 0.000 0.270 138 E C -1.371 175.281 176.600 0.087 0.000 0.906 138 E CA -0.676 55.797 56.400 0.122 0.000 0.761 138 E CB 2.029 31.789 29.700 0.099 0.000 1.116 138 E HN 0.295 nan 8.360 nan 0.000 0.408 139 V N 6.063 126.055 119.914 0.129 0.000 2.322 139 V HA 0.097 4.217 4.120 0.000 0.000 0.258 139 V C 0.464 176.639 176.094 0.135 0.000 1.074 139 V CA -0.571 61.800 62.300 0.119 0.000 0.909 139 V CB 0.254 32.190 31.823 0.188 0.000 1.090 139 V HN 0.462 nan 8.190 nan 0.000 0.486 140 V N 2.690 122.681 119.914 0.127 0.000 2.834 140 V HA 0.998 5.118 4.120 0.000 0.000 0.301 140 V C 0.612 176.881 176.094 0.292 0.000 1.066 140 V CA 0.035 62.463 62.300 0.212 0.000 1.052 140 V CB 1.226 33.220 31.823 0.286 0.000 1.021 140 V HN 0.783 nan 8.190 nan 0.000 0.480 141 G N 0.954 109.896 108.800 0.236 0.000 2.672 141 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 141 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 141 G C -1.276 173.478 174.900 -0.245 0.000 1.375 141 G CA -0.480 44.700 45.100 0.135 0.000 0.890 141 G HN 1.034 nan 8.290 nan 0.000 0.476 142 S N -1.004 114.380 115.700 -0.527 0.000 2.561 142 S HA 0.486 4.956 4.470 0.000 0.000 0.303 142 S C 0.629 174.959 174.600 -0.449 0.000 1.110 142 S CA -0.677 57.032 58.200 -0.818 0.000 1.034 142 S CB 1.436 63.623 63.200 -1.688 0.000 1.010 142 S HN 0.447 nan 8.310 nan 0.000 0.482 143 R N 2.776 123.076 120.500 -0.334 0.000 2.310 143 R HA 0.409 4.749 4.340 0.000 0.000 0.202 143 R C -0.282 175.887 176.300 -0.218 0.000 0.933 143 R CA 0.363 56.329 56.100 -0.224 0.000 1.054 143 R CB -0.274 29.924 30.300 -0.170 0.000 0.985 143 R HN 0.569 nan 8.270 nan 0.000 0.489 144 I N 0.582 120.979 120.570 -0.289 0.000 2.377 144 I HA 0.235 4.405 4.170 0.000 0.000 0.293 144 I C 0.351 176.341 176.117 -0.211 0.000 0.987 144 I CA -0.998 60.167 61.300 -0.226 0.000 1.185 144 I CB 1.412 39.282 38.000 -0.218 0.000 1.341 144 I HN -0.074 nan 8.210 nan 0.000 0.455 145 R N 5.615 126.040 120.500 -0.124 0.000 2.489 145 R HA -0.148 4.192 4.340 0.000 0.000 0.287 145 R C -0.127 176.152 176.300 -0.036 0.000 0.902 145 R CA 0.876 56.934 56.100 -0.069 0.000 1.136 145 R CB -0.128 30.145 30.300 -0.044 0.000 0.872 145 R HN 0.678 nan 8.270 nan 0.000 0.421 146 D N 3.469 123.877 120.400 0.013 0.000 2.792 146 D HA -0.245 4.396 4.640 0.000 0.000 0.231 146 D C -0.303 176.119 176.300 0.204 0.000 1.160 146 D CA 1.427 55.486 54.000 0.099 0.000 0.697 146 D CB -0.895 39.946 40.800 0.068 0.000 1.070 146 D HN 0.838 nan 8.370 nan 0.000 0.426 147 W N -0.356 120.925 121.300 -0.033 0.000 4.973 147 W HA -0.279 4.381 4.660 -0.000 0.000 0.350 147 W C 0.877 177.377 176.519 -0.032 0.000 1.280 147 W CA 0.980 58.303 57.345 -0.036 0.000 0.854 147 W CB -2.162 27.276 29.460 -0.037 0.000 2.367 147 W HN 0.202 nan 8.180 nan 0.000 1.511 148 S N 1.112 116.866 115.700 0.090 0.000 3.065 148 S HA 0.425 4.895 4.470 0.000 0.000 0.311 148 S C -0.238 174.373 174.600 0.018 0.000 1.204 148 S CA -0.278 57.956 58.200 0.057 0.000 1.040 148 S CB -0.369 62.847 63.200 0.026 0.000 1.436 148 S HN 0.160 nan 8.310 nan 0.000 0.532 149 I N 4.324 124.925 120.570 0.051 0.000 2.498 149 I HA 0.463 4.633 4.170 0.000 0.000 0.290 149 I C -0.279 175.859 176.117 0.035 0.000 1.032 149 I CA -0.231 61.078 61.300 0.015 0.000 1.073 149 I CB 1.919 39.930 38.000 0.018 0.000 1.251 149 I HN 0.494 nan 8.210 nan 0.000 0.426 150 Q N 4.194 124.002 119.800 0.014 0.000 2.252 150 Q HA 0.300 4.640 4.340 0.000 0.000 0.256 150 Q C 0.688 176.721 176.000 0.056 0.000 1.020 150 Q CA -0.623 55.212 55.803 0.054 0.000 0.913 150 Q CB 0.974 29.746 28.738 0.057 0.000 1.286 150 Q HN 0.632 nan 8.270 nan 0.000 0.480 151 F N 1.112 121.043 119.950 -0.032 0.000 2.043 151 F HA -0.284 4.243 4.527 0.000 0.000 0.297 151 F C 1.932 177.676 175.800 -0.094 0.000 1.118 151 F CA 1.981 59.951 58.000 -0.050 0.000 1.202 151 F CB -0.340 38.642 39.000 -0.031 0.000 0.965 151 F HN 0.322 nan 8.300 nan 0.000 0.482 152 V N 0.700 120.617 119.914 0.005 0.000 2.469 152 V HA -0.303 3.817 4.120 0.000 0.000 0.251 152 V C 2.060 178.024 176.094 -0.217 0.000 1.064 152 V CA 2.368 64.596 62.300 -0.120 0.000 1.066 152 V CB -0.636 31.210 31.823 0.039 0.000 0.667 152 V HN 0.414 nan 8.190 nan 0.000 0.461 153 D N -0.428 119.875 120.400 -0.161 0.000 2.097 153 D HA -0.126 4.514 4.640 0.000 0.000 0.197 153 D C 2.199 178.357 176.300 -0.236 0.000 0.984 153 D CA 2.020 55.918 54.000 -0.170 0.000 0.826 153 D CB -0.395 40.333 40.800 -0.121 0.000 0.973 153 D HN 0.495 nan 8.370 nan 0.000 0.460 154 T N 1.177 115.573 114.554 -0.263 0.000 2.652 154 T HA -0.114 4.236 4.350 0.000 0.000 0.267 154 T C 2.392 176.874 174.700 -0.365 0.000 1.039 154 T CA 0.997 62.927 62.100 -0.283 0.000 1.153 154 T CB -0.727 67.995 68.868 -0.244 0.000 0.863 154 T HN -0.044 nan 8.240 nan 0.000 0.428 155 V N 2.225 121.802 119.914 -0.561 0.000 2.255 155 V HA -0.213 3.908 4.120 0.000 0.000 0.247 155 V C 3.072 178.868 176.094 -0.496 0.000 1.051 155 V CA 1.819 63.689 62.300 -0.717 0.000 1.018 155 V CB -1.443 29.674 31.823 -1.177 0.000 0.641 155 V HN 0.607 nan 8.190 nan 0.000 0.445 156 A N -0.273 122.316 122.820 -0.384 0.000 1.940 156 A HA -0.265 4.055 4.320 0.000 0.000 0.219 156 A C 1.829 179.300 177.584 -0.188 0.000 1.176 156 A CA 1.985 53.878 52.037 -0.241 0.000 0.631 156 A CB -0.594 18.294 19.000 -0.188 0.000 0.814 156 A HN 0.537 nan 8.150 nan 0.000 0.446 157 D N -0.433 119.844 120.400 -0.205 0.000 2.504 157 D HA 0.026 4.666 4.640 0.000 0.000 0.243 157 D C 0.336 176.555 176.300 -0.136 0.000 1.203 157 D CA 0.032 53.930 54.000 -0.170 0.000 0.847 157 D CB -1.101 39.574 40.800 -0.209 0.000 0.973 157 D HN 0.314 nan 8.370 nan 0.000 0.490 158 N N 0.828 119.454 118.700 -0.124 0.000 2.727 158 N HA -0.311 4.429 4.740 0.000 0.000 0.249 158 N C 0.085 175.550 175.510 -0.076 0.000 1.048 158 N CA 1.006 54.015 53.050 -0.068 0.000 0.714 158 N CB -1.499 37.005 38.487 0.029 0.000 0.959 158 N HN 0.310 nan 8.380 nan 0.000 0.544 159 A N -0.738 121.985 122.820 -0.162 0.000 2.783 159 A HA -0.172 4.148 4.320 0.000 0.000 0.292 159 A C 1.157 178.706 177.584 -0.058 0.000 1.495 159 A CA 1.760 53.718 52.037 -0.132 0.000 0.787 159 A CB -2.112 16.848 19.000 -0.067 0.000 1.017 159 A HN 1.751 nan 8.150 nan 0.000 0.516 160 S N -3.422 112.219 115.700 -0.098 0.000 3.549 160 S HA -0.254 4.216 4.470 0.000 0.000 0.366 160 S C 0.605 175.216 174.600 0.019 0.000 1.012 160 S CA 0.636 58.783 58.200 -0.088 0.000 1.141 160 S CB -2.645 60.497 63.200 -0.096 0.000 0.910 160 S HN 1.535 nan 8.310 nan 0.000 0.471 161 C N 0.693 120.013 119.300 0.033 0.000 2.652 161 C HA 0.571 5.031 4.460 0.000 0.000 0.412 161 C C 1.880 176.930 174.990 0.101 0.000 1.294 161 C CA 0.407 59.481 59.018 0.094 0.000 2.127 161 C CB 0.567 28.380 27.740 0.122 0.000 2.691 161 C HN 0.839 nan 8.230 nan 0.000 0.615 162 G N 1.405 110.289 108.800 0.141 0.000 2.474 162 G HA2 0.559 4.519 3.960 0.000 0.000 0.205 162 G HA3 0.559 4.519 3.960 0.000 0.000 0.205 162 G C -0.039 174.976 174.900 0.191 0.000 1.934 162 G CA 0.765 45.947 45.100 0.138 0.000 0.713 162 G HN 1.035 nan 8.290 nan 0.000 0.773 163 V N -2.102 117.942 119.914 0.216 0.000 3.167 163 V HA 0.898 5.018 4.120 0.000 0.000 0.310 163 V C -1.110 175.169 176.094 0.309 0.000 1.207 163 V CA -1.313 61.142 62.300 0.258 0.000 1.059 163 V CB 1.351 33.344 31.823 0.283 0.000 1.079 163 V HN 1.126 nan 8.190 nan 0.000 0.446 164 Y N 0.287 120.695 120.300 0.179 0.000 2.588 164 Y HA 0.909 5.459 4.550 0.000 0.000 0.343 164 Y C -0.914 175.075 175.900 0.147 0.000 1.065 164 Y CA -1.174 57.002 58.100 0.127 0.000 1.038 164 Y CB 1.712 40.227 38.460 0.092 0.000 1.297 164 Y HN 1.022 nan 8.280 nan 0.000 0.467 165 V N 3.279 123.309 119.914 0.193 0.000 2.656 165 V HA 0.730 4.850 4.120 0.000 0.000 0.307 165 V C -1.486 174.696 176.094 0.147 0.000 1.051 165 V CA -0.968 61.393 62.300 0.102 0.000 0.893 165 V CB 1.542 33.389 31.823 0.041 0.000 0.999 165 V HN 0.850 nan 8.190 nan 0.000 0.426 166 I N 5.862 126.494 120.570 0.104 0.000 2.404 166 I HA 0.779 4.949 4.170 0.000 0.000 0.293 166 I C 0.889 177.026 176.117 0.033 0.000 0.992 166 I CA 0.276 61.632 61.300 0.093 0.000 1.149 166 I CB 1.895 39.962 38.000 0.112 0.000 1.315 166 I HN 0.889 nan 8.210 nan 0.000 0.446 167 G N 3.150 111.962 108.800 0.021 0.000 3.099 167 G HA2 0.870 4.830 3.960 0.000 0.000 0.151 167 G HA3 0.870 4.830 3.960 0.000 0.000 0.151 167 G C -0.461 174.427 174.900 -0.020 0.000 1.265 167 G CA -0.375 44.723 45.100 -0.004 0.000 0.981 167 G HN 0.834 nan 8.290 nan 0.000 0.601 168 G N -1.574 107.215 108.800 -0.017 0.000 2.559 168 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 168 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 168 G C -3.370 171.530 174.900 -0.000 0.000 1.424 168 G CA -0.715 44.370 45.100 -0.024 0.000 0.786 168 G HN 0.507 nan 8.290 nan 0.000 0.485 169 P HA 0.480 nan 4.420 nan 0.000 0.274 169 P C -0.099 177.188 177.300 -0.020 0.000 1.237 169 P CA -0.143 62.949 63.100 -0.013 0.000 0.793 169 P CB 0.988 32.698 31.700 0.016 0.000 0.977 170 A N 2.330 125.089 122.820 -0.101 0.000 2.450 170 A HA 0.286 4.607 4.320 0.000 0.000 0.255 170 A C -0.023 177.644 177.584 0.139 0.000 1.096 170 A CA -0.031 51.930 52.037 -0.128 0.000 0.778 170 A CB -0.274 18.332 19.000 -0.657 0.000 1.031 170 A HN 0.429 nan 8.150 nan 0.000 0.494 171 Q N 1.687 121.679 119.800 0.321 0.000 2.377 171 Q HA 0.403 4.743 4.340 0.000 0.000 0.271 171 Q C -0.626 175.616 176.000 0.404 0.000 1.077 171 Q CA -0.913 55.087 55.803 0.329 0.000 0.820 171 Q CB 1.876 30.728 28.738 0.189 0.000 1.347 171 Q HN 0.707 nan 8.270 nan 0.000 0.444 172 R N 1.807 122.444 120.500 0.228 0.000 2.490 172 R HA 0.228 4.568 4.340 0.000 0.000 0.278 172 R C -1.498 174.841 176.300 0.064 0.000 1.069 172 R CA -1.724 54.397 56.100 0.034 0.000 1.080 172 R CB 0.114 30.381 30.300 -0.056 0.000 1.030 172 R HN 0.408 nan 8.270 nan 0.000 0.491 173 P HA -0.060 nan 4.420 nan 0.000 0.219 173 P C 0.072 177.426 177.300 0.090 0.000 1.150 173 P CA 0.719 63.885 63.100 0.109 0.000 0.814 173 P CB 0.139 31.926 31.700 0.145 0.000 0.787 174 A N 0.357 123.191 122.820 0.023 0.000 2.537 174 A HA 0.380 4.700 4.320 0.000 0.000 0.260 174 A C 1.585 179.176 177.584 0.011 0.000 1.082 174 A CA 0.766 52.795 52.037 -0.013 0.000 0.765 174 A CB -1.400 17.580 19.000 -0.032 0.000 1.019 174 A HN 0.410 nan 8.150 nan 0.000 0.507 175 G N 1.599 110.401 108.800 0.005 0.000 2.225 175 G HA2 -0.210 3.751 3.960 0.000 0.000 0.254 175 G HA3 -0.210 3.751 3.960 0.000 0.000 0.254 175 G C 0.283 175.217 174.900 0.057 0.000 0.988 175 G CA 0.222 45.337 45.100 0.024 0.000 0.625 175 G HN 0.784 nan 8.290 nan 0.000 0.527 176 L N 1.463 122.737 121.223 0.085 0.000 2.410 176 L HA 0.292 4.632 4.340 0.000 0.000 0.273 176 L C 0.123 177.069 176.870 0.127 0.000 1.152 176 L CA -0.217 54.686 54.840 0.106 0.000 0.855 176 L CB 0.794 42.927 42.059 0.124 0.000 1.129 176 L HN 0.185 nan 8.230 nan 0.000 0.463 177 D N 4.004 124.465 120.400 0.101 0.000 2.393 177 D HA 0.174 4.814 4.640 0.000 0.000 0.232 177 D C 0.639 176.987 176.300 0.080 0.000 1.192 177 D CA 0.001 54.063 54.000 0.103 0.000 0.882 177 D CB 0.898 41.743 40.800 0.075 0.000 1.038 177 D HN 0.352 nan 8.370 nan 0.000 0.499 178 L N 3.337 124.620 121.223 0.100 0.000 2.477 178 L HA 0.151 4.491 4.340 0.000 0.000 0.220 178 L C 2.258 178.974 176.870 -0.256 0.000 1.106 178 L CA 0.150 54.968 54.840 -0.038 0.000 0.851 178 L CB 0.101 42.170 42.059 0.016 0.000 0.994 178 L HN 0.333 nan 8.230 nan 0.000 0.462 179 K N 0.768 121.082 120.400 -0.142 0.000 2.099 179 K HA -0.005 4.315 4.320 0.000 0.000 0.203 179 K C 0.673 177.237 176.600 -0.059 0.000 1.047 179 K CA 0.965 57.160 56.287 -0.154 0.000 0.963 179 K CB 0.248 32.810 32.500 0.103 0.000 0.759 179 K HN 0.196 nan 8.250 nan 0.000 0.451 180 N N 0.654 119.351 118.700 -0.004 0.000 2.451 180 N HA 0.081 4.821 4.740 0.000 0.000 0.264 180 N C -1.060 174.456 175.510 0.009 0.000 1.167 180 N CA -0.414 52.641 53.050 0.007 0.000 0.898 180 N CB 0.400 38.901 38.487 0.024 0.000 1.176 180 N HN 0.254 nan 8.380 nan 0.000 0.507 181 C N 0.149 119.447 119.300 -0.003 0.000 2.289 181 C HA 0.746 5.206 4.460 0.000 0.000 0.340 181 C C 1.175 176.176 174.990 0.018 0.000 1.152 181 C CA -1.866 57.159 59.018 0.012 0.000 1.650 181 C CB -1.419 26.328 27.740 0.012 0.000 2.203 181 C HN 0.361 nan 8.230 nan 0.000 0.511 182 A N 6.518 129.354 122.820 0.027 0.000 2.477 182 A HA 0.508 4.828 4.320 0.000 0.000 0.246 182 A C 0.153 177.766 177.584 0.049 0.000 1.078 182 A CA 0.154 52.210 52.037 0.033 0.000 0.770 182 A CB 0.177 19.195 19.000 0.031 0.000 1.011 182 A HN 1.017 nan 8.150 nan 0.000 0.494 183 M N 2.565 122.197 119.600 0.053 0.000 2.190 183 M HA 0.468 4.948 4.480 0.000 0.000 0.312 183 M C -1.219 175.129 176.300 0.081 0.000 0.990 183 M CA -0.380 54.964 55.300 0.072 0.000 0.927 183 M CB 1.170 33.808 32.600 0.064 0.000 1.571 183 M HN 0.694 nan 8.290 nan 0.000 0.427 184 K N 4.309 124.776 120.400 0.111 0.000 2.270 184 K HA 0.636 4.956 4.320 0.000 0.000 0.255 184 K C -1.119 175.581 176.600 0.167 0.000 0.936 184 K CA -0.233 56.125 56.287 0.117 0.000 0.809 184 K CB 2.624 35.180 32.500 0.093 0.000 1.131 184 K HN 0.817 nan 8.250 nan 0.000 0.427 185 M N 2.362 122.049 119.600 0.145 0.000 2.326 185 M HA 0.388 4.868 4.480 0.000 0.000 0.306 185 M C -1.101 175.301 176.300 0.171 0.000 1.054 185 M CA -0.410 54.992 55.300 0.171 0.000 0.922 185 M CB 1.845 34.539 32.600 0.157 0.000 1.632 185 M HN 0.775 nan 8.290 nan 0.000 0.436 186 T N 1.572 116.233 114.554 0.178 0.000 2.888 186 T HA 0.611 4.962 4.350 0.000 0.000 0.284 186 T C -0.790 173.905 174.700 -0.009 0.000 1.017 186 T CA -0.935 61.221 62.100 0.092 0.000 1.022 186 T CB 1.837 70.753 68.868 0.080 0.000 1.013 186 T HN 0.857 nan 8.240 nan 0.000 0.465 187 R N 2.192 122.585 120.500 -0.178 0.000 2.494 187 R HA 0.324 4.664 4.340 0.000 0.000 0.305 187 R C -0.452 175.656 176.300 -0.320 0.000 0.959 187 R CA -0.499 55.258 56.100 -0.573 0.000 0.864 187 R CB 0.424 30.297 30.300 -0.711 0.000 1.159 187 R HN 0.814 nan 8.270 nan 0.000 0.446 188 N N 3.551 122.066 118.700 -0.308 0.000 2.696 188 N HA -0.275 4.465 4.740 0.000 0.000 0.271 188 N C -0.743 174.706 175.510 -0.100 0.000 0.997 188 N CA 1.746 54.698 53.050 -0.163 0.000 0.801 188 N CB -1.182 37.218 38.487 -0.146 0.000 0.913 188 N HN 1.004 nan 8.380 nan 0.000 0.557 189 N N -2.250 116.408 118.700 -0.071 0.000 2.900 189 N HA -0.272 4.468 4.740 0.000 0.000 0.240 189 N C -0.421 175.073 175.510 -0.026 0.000 0.953 189 N CA 1.707 54.739 53.050 -0.030 0.000 0.950 189 N CB -0.533 37.939 38.487 -0.025 0.000 1.102 189 N HN 0.893 nan 8.380 nan 0.000 0.593 190 E N 0.679 120.853 120.200 -0.043 0.000 2.212 190 E HA 0.327 4.677 4.350 0.000 0.000 0.268 190 E C -0.793 175.803 176.600 -0.007 0.000 0.902 190 E CA -0.823 55.563 56.400 -0.025 0.000 0.779 190 E CB 1.611 31.294 29.700 -0.029 0.000 1.172 190 E HN 0.079 nan 8.360 nan 0.000 0.409 191 E N 2.683 122.889 120.200 0.010 0.000 2.328 191 E HA 0.027 4.377 4.350 0.000 0.000 0.265 191 E C 0.511 177.131 176.600 0.034 0.000 1.057 191 E CA 0.053 56.472 56.400 0.032 0.000 0.916 191 E CB 1.133 30.849 29.700 0.026 0.000 0.993 191 E HN 0.573 nan 8.360 nan 0.000 0.446 192 V N 0.943 120.892 119.914 0.058 0.000 3.604 192 V HA 0.310 4.430 4.120 0.000 0.000 0.277 192 V C 0.463 176.594 176.094 0.062 0.000 1.399 192 V CA -0.019 62.318 62.300 0.061 0.000 1.034 192 V CB 0.856 32.736 31.823 0.094 0.000 0.824 192 V HN 0.350 nan 8.190 nan 0.000 0.439 193 S N 0.197 115.940 115.700 0.071 0.000 2.537 193 S HA 0.766 5.236 4.470 0.000 0.000 0.271 193 S C -0.747 173.891 174.600 0.063 0.000 1.148 193 S CA 0.394 58.629 58.200 0.057 0.000 0.868 193 S CB 1.994 65.227 63.200 0.055 0.000 1.115 193 S HN 1.397 nan 8.310 nan 0.000 0.461 194 S N 1.794 117.527 115.700 0.054 0.000 2.625 194 S HA 1.015 5.485 4.470 0.000 0.000 0.271 194 S C 0.010 174.645 174.600 0.060 0.000 1.161 194 S CA -0.173 58.061 58.200 0.058 0.000 0.820 194 S CB 0.972 64.201 63.200 0.048 0.000 1.137 194 S HN 1.899 nan 8.310 nan 0.000 0.470 195 G N 0.252 109.086 108.800 0.057 0.000 2.356 195 G HA2 0.669 4.629 3.960 0.000 0.000 0.281 195 G HA3 0.669 4.629 3.960 0.000 0.000 0.281 195 G C -2.006 172.916 174.900 0.036 0.000 1.246 195 G CA -0.434 44.698 45.100 0.054 0.000 0.889 195 G HN 1.245 nan 8.290 nan 0.000 0.486 196 R N -1.626 118.886 120.500 0.020 0.000 2.712 196 R HA 0.572 4.912 4.340 0.000 0.000 0.272 196 R C 1.019 177.304 176.300 -0.024 0.000 1.032 196 R CA -0.234 55.867 56.100 0.002 0.000 0.874 196 R CB 0.979 31.277 30.300 -0.002 0.000 1.256 196 R HN 1.317 nan 8.270 nan 0.000 0.468 197 G N 0.517 109.292 108.800 -0.042 0.000 2.507 197 G HA2 -0.352 3.608 3.960 0.000 0.000 0.221 197 G HA3 -0.352 3.608 3.960 0.000 0.000 0.221 197 G C 1.229 176.074 174.900 -0.092 0.000 1.119 197 G CA 1.323 46.372 45.100 -0.086 0.000 0.751 197 G HN 0.726 nan 8.290 nan 0.000 0.574 198 S N 0.469 116.128 115.700 -0.068 0.000 2.481 198 S HA 0.005 4.475 4.470 0.000 0.000 0.231 198 S C 1.763 176.307 174.600 -0.092 0.000 0.996 198 S CA 1.175 59.344 58.200 -0.052 0.000 0.942 198 S CB -0.146 63.038 63.200 -0.026 0.000 0.768 198 S HN 0.608 nan 8.310 nan 0.000 0.520 199 E N 0.069 120.182 120.200 -0.145 0.000 2.418 199 E HA 0.004 4.354 4.350 0.000 0.000 0.197 199 E C 0.331 176.673 176.600 -0.431 0.000 1.026 199 E CA 0.299 56.503 56.400 -0.327 0.000 0.862 199 E CB -0.112 29.355 29.700 -0.387 0.000 0.799 199 E HN 0.530 nan 8.360 nan 0.000 0.518 200 C N 2.158 121.340 119.300 -0.197 0.000 2.203 200 C HA 0.251 4.711 4.460 0.000 0.000 0.413 200 C C 1.147 176.113 174.990 -0.039 0.000 1.054 200 C CA -0.325 58.634 59.018 -0.099 0.000 1.496 200 C CB -2.212 25.514 27.740 -0.024 0.000 1.573 200 C HN 0.505 nan 8.230 nan 0.000 0.498 201 L N 3.718 124.903 121.223 -0.062 0.000 3.839 201 L HA -0.284 4.056 4.340 0.000 0.000 0.416 201 L C 1.503 178.384 176.870 0.019 0.000 1.195 201 L CA 1.010 55.836 54.840 -0.023 0.000 0.946 201 L CB -1.544 40.512 42.059 -0.004 0.000 1.891 201 L HN 1.084 nan 8.230 nan 0.000 0.963 202 G N -1.265 107.534 108.800 -0.002 0.000 2.347 202 G HA2 -0.326 3.634 3.960 0.000 0.000 0.247 202 G HA3 -0.326 3.634 3.960 0.000 0.000 0.247 202 G C 0.110 175.085 174.900 0.125 0.000 1.037 202 G CA 0.597 45.719 45.100 0.036 0.000 0.622 202 G HN 0.803 nan 8.290 nan 0.000 0.521 203 H N -0.544 118.547 119.070 0.034 0.000 3.136 203 H HA 0.271 4.827 4.556 0.000 0.000 0.313 203 H C -2.571 172.813 175.328 0.092 0.000 1.103 203 H CA -0.164 55.936 56.048 0.086 0.000 1.437 203 H CB 1.381 31.238 29.762 0.159 0.000 2.063 203 H HN -0.040 nan 8.280 nan 0.000 0.495 204 P HA -0.074 nan 4.420 nan 0.000 0.217 204 P C 1.714 179.119 177.300 0.174 0.000 1.148 204 P CA 1.051 64.206 63.100 0.093 0.000 0.828 204 P CB 0.326 32.018 31.700 -0.013 0.000 0.783 205 L N -1.516 119.914 121.223 0.344 0.000 2.376 205 L HA -0.075 4.265 4.340 0.000 0.000 0.219 205 L C 1.891 178.818 176.870 0.096 0.000 1.133 205 L CA 0.840 55.683 54.840 0.004 0.000 0.816 205 L CB -0.790 40.931 42.059 -0.564 0.000 0.933 205 L HN 0.028 nan 8.230 nan 0.000 0.449 206 N N 0.890 119.771 118.700 0.302 0.000 2.142 206 N HA -0.131 4.609 4.740 0.000 0.000 0.186 206 N C 1.982 177.621 175.510 0.214 0.000 1.023 206 N CA 1.494 54.704 53.050 0.268 0.000 0.852 206 N CB -0.175 38.450 38.487 0.229 0.000 0.998 206 N HN 0.285 nan 8.380 nan 0.000 0.424 207 A N 1.106 124.028 122.820 0.170 0.000 1.877 207 A HA -0.009 4.311 4.320 0.000 0.000 0.216 207 A C 2.381 180.098 177.584 0.220 0.000 1.186 207 A CA 2.034 54.174 52.037 0.171 0.000 0.620 207 A CB -0.910 18.153 19.000 0.105 0.000 0.822 207 A HN 0.314 nan 8.150 nan 0.000 0.443 208 A N -0.610 122.283 122.820 0.122 0.000 1.902 208 A HA -0.019 4.301 4.320 0.000 0.000 0.217 208 A C 2.255 179.874 177.584 0.059 0.000 1.181 208 A CA 1.864 53.938 52.037 0.062 0.000 0.623 208 A CB -0.999 17.983 19.000 -0.028 0.000 0.818 208 A HN 0.397 nan 8.150 nan 0.000 0.443 209 V N -1.970 117.985 119.914 0.069 0.000 2.261 209 V HA -0.282 3.838 4.120 0.000 0.000 0.246 209 V C 2.190 178.347 176.094 0.106 0.000 1.047 209 V CA 2.029 64.368 62.300 0.064 0.000 1.015 209 V CB -1.035 30.852 31.823 0.106 0.000 0.642 209 V HN 0.872 nan 8.190 nan 0.000 0.446 210 W N 0.438 121.749 121.300 0.019 0.000 2.318 210 W HA -0.283 4.377 4.660 0.000 0.000 0.313 210 W C 2.229 178.749 176.519 0.001 0.000 1.221 210 W CA 2.209 59.569 57.345 0.026 0.000 1.266 210 W CB -0.391 29.103 29.460 0.056 0.000 1.150 210 W HN 0.231 nan 8.180 nan 0.000 0.496 211 L N 1.621 122.959 121.223 0.191 0.000 2.017 211 L HA -0.062 4.278 4.340 0.000 0.000 0.208 211 L C 2.564 179.276 176.870 -0.263 0.000 1.073 211 L CA 2.936 57.727 54.840 -0.081 0.000 0.745 211 L CB -1.532 40.605 42.059 0.131 0.000 0.894 211 L HN 0.083 nan 8.230 nan 0.000 0.432 212 A N -0.362 122.369 122.820 -0.150 0.000 1.917 212 A HA -0.269 4.051 4.320 0.000 0.000 0.219 212 A C 2.422 179.881 177.584 -0.209 0.000 1.182 212 A CA 2.136 54.077 52.037 -0.161 0.000 0.633 212 A CB -0.608 18.330 19.000 -0.103 0.000 0.819 212 A HN 0.545 nan 8.150 nan 0.000 0.448 213 R N -0.797 119.562 120.500 -0.234 0.000 2.062 213 R HA -0.073 4.267 4.340 0.000 0.000 0.231 213 R C 2.307 178.406 176.300 -0.336 0.000 1.136 213 R CA 1.279 57.230 56.100 -0.248 0.000 0.948 213 R CB -0.298 29.868 30.300 -0.224 0.000 0.845 213 R HN 0.315 nan 8.270 nan 0.000 0.430 214 K N 0.398 120.477 120.400 -0.535 0.000 2.020 214 K HA -0.157 4.163 4.320 0.000 0.000 0.212 214 K C 2.066 178.409 176.600 -0.428 0.000 1.050 214 K CA 1.528 57.475 56.287 -0.567 0.000 0.929 214 K CB -0.168 31.804 32.500 -0.880 0.000 0.714 214 K HN 0.133 nan 8.250 nan 0.000 0.443 215 M N 0.018 119.350 119.600 -0.448 0.000 2.108 215 M HA -0.127 4.353 4.480 0.000 0.000 0.261 215 M C 2.343 178.496 176.300 -0.244 0.000 1.066 215 M CA 1.501 56.577 55.300 -0.374 0.000 1.107 215 M CB -1.302 31.085 32.600 -0.356 0.000 1.356 215 M HN 0.118 nan 8.290 nan 0.000 0.406 216 A N 0.316 123.008 122.820 -0.213 0.000 1.902 216 A HA -0.137 4.183 4.320 0.000 0.000 0.217 216 A C 2.413 179.914 177.584 -0.138 0.000 1.181 216 A CA 2.380 54.326 52.037 -0.152 0.000 0.623 216 A CB -0.917 18.004 19.000 -0.133 0.000 0.818 216 A HN 0.607 nan 8.150 nan 0.000 0.443 217 S N -1.133 114.470 115.700 -0.161 0.000 2.453 217 S HA 0.017 4.487 4.470 0.000 0.000 0.231 217 S C 1.397 175.922 174.600 -0.125 0.000 1.005 217 S CA 1.038 59.159 58.200 -0.132 0.000 0.949 217 S CB -0.268 62.848 63.200 -0.139 0.000 0.774 217 S HN 0.179 nan 8.310 nan 0.000 0.510 218 L N 1.693 122.824 121.223 -0.152 0.000 2.599 218 L HA 0.383 4.723 4.340 0.000 0.000 0.230 218 L C 1.879 178.686 176.870 -0.104 0.000 1.141 218 L CA 0.766 55.526 54.840 -0.133 0.000 0.877 218 L CB -1.086 40.878 42.059 -0.159 0.000 1.009 218 L HN 0.614 nan 8.230 nan 0.000 0.447 219 G N -0.032 108.710 108.800 -0.098 0.000 2.153 219 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 219 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 219 G C 0.367 175.227 174.900 -0.067 0.000 0.994 219 G CA 0.336 45.392 45.100 -0.072 0.000 0.698 219 G HN 0.507 nan 8.290 nan 0.000 0.521 220 E N 0.559 120.705 120.200 -0.091 0.000 3.406 220 E HA 0.283 4.633 4.350 0.000 0.000 0.210 220 E C -2.717 173.815 176.600 -0.113 0.000 1.167 220 E CA -1.956 54.395 56.400 -0.082 0.000 1.132 220 E CB 1.271 30.930 29.700 -0.069 0.000 1.309 220 E HN 0.295 nan 8.360 nan 0.000 0.424 221 P HA -0.052 nan 4.420 nan 0.000 0.267 221 P C 0.052 177.291 177.300 -0.101 0.000 1.200 221 P CA 0.020 63.056 63.100 -0.107 0.000 0.772 221 P CB 0.686 32.338 31.700 -0.080 0.000 0.855 222 L N 2.918 124.073 121.223 -0.113 0.000 2.490 222 L HA 0.075 4.415 4.340 0.000 0.000 0.274 222 L C 1.401 178.231 176.870 -0.066 0.000 1.201 222 L CA 0.357 55.140 54.840 -0.095 0.000 0.869 222 L CB -0.117 41.882 42.059 -0.099 0.000 1.123 222 L HN 0.303 nan 8.230 nan 0.000 0.484 223 R N 1.149 121.617 120.500 -0.052 0.000 2.536 223 R HA 0.254 4.594 4.340 0.000 0.000 0.279 223 R C 0.041 176.326 176.300 -0.026 0.000 1.001 223 R CA -0.724 55.355 56.100 -0.035 0.000 1.027 223 R CB 1.412 31.697 30.300 -0.025 0.000 1.096 223 R HN 0.586 nan 8.270 nan 0.000 0.502 224 T N -0.354 114.189 114.554 -0.019 0.000 2.933 224 T HA 0.122 4.472 4.350 0.000 0.000 0.306 224 T C 1.265 175.967 174.700 0.004 0.000 1.045 224 T CA 1.429 63.523 62.100 -0.010 0.000 1.143 224 T CB 0.176 69.038 68.868 -0.009 0.000 1.003 224 T HN 0.803 nan 8.240 nan 0.000 0.540 225 G N 3.820 112.630 108.800 0.017 0.000 2.217 225 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 225 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 225 G C -0.033 174.887 174.900 0.035 0.000 0.990 225 G CA 0.115 45.238 45.100 0.038 0.000 0.627 225 G HN 0.836 nan 8.290 nan 0.000 0.522 226 D N 0.272 120.679 120.400 0.010 0.000 2.449 226 D HA 0.402 5.042 4.640 0.000 0.000 0.236 226 D C 0.584 176.886 176.300 0.004 0.000 1.149 226 D CA 0.183 54.181 54.000 -0.004 0.000 0.878 226 D CB 1.156 41.938 40.800 -0.031 0.000 1.198 226 D HN 0.448 nan 8.370 nan 0.000 0.446 227 I N 1.955 122.520 120.570 -0.009 0.000 2.392 227 I HA 0.354 4.524 4.170 0.000 0.000 0.295 227 I C -0.744 175.336 176.117 -0.062 0.000 0.985 227 I CA -0.610 60.678 61.300 -0.020 0.000 1.221 227 I CB 0.730 38.720 38.000 -0.017 0.000 1.366 227 I HN 0.201 nan 8.210 nan 0.000 0.467 228 I N 7.957 128.498 120.570 -0.048 0.000 2.418 228 I HA 0.302 4.472 4.170 0.000 0.000 0.287 228 I C -0.845 175.243 176.117 -0.049 0.000 1.008 228 I CA -0.598 60.674 61.300 -0.046 0.000 1.104 228 I CB 1.678 39.666 38.000 -0.019 0.000 1.264 228 I HN 0.384 nan 8.210 nan 0.000 0.438 229 L N 5.948 127.130 121.223 -0.069 0.000 2.260 229 L HA 0.254 4.594 4.340 0.000 0.000 0.289 229 L C 1.316 178.193 176.870 0.011 0.000 1.057 229 L CA -0.243 54.568 54.840 -0.049 0.000 0.811 229 L CB 1.239 43.241 42.059 -0.095 0.000 1.184 229 L HN 0.698 nan 8.230 nan 0.000 0.429 230 T N -1.234 113.335 114.554 0.025 0.000 3.129 230 T HA 0.375 4.725 4.350 0.000 0.000 0.251 230 T C 0.756 175.490 174.700 0.056 0.000 1.117 230 T CA 0.173 62.301 62.100 0.047 0.000 1.034 230 T CB 0.155 69.047 68.868 0.040 0.000 0.968 230 T HN 0.879 nan 8.240 nan 0.000 0.526 231 G N 0.532 109.364 108.800 0.054 0.000 2.539 231 G HA2 0.399 4.359 3.960 0.000 0.000 0.686 231 G HA3 0.399 4.359 3.960 0.000 0.000 0.686 231 G C -0.344 174.608 174.900 0.086 0.000 1.258 231 G CA -0.682 44.461 45.100 0.070 0.000 0.846 231 G HN 0.882 nan 8.290 nan 0.000 0.647 232 A N 0.157 123.041 122.820 0.108 0.000 2.520 232 A HA 0.558 4.878 4.320 0.000 0.000 0.245 232 A C 1.570 179.301 177.584 0.246 0.000 1.072 232 A CA 0.651 52.758 52.037 0.116 0.000 0.761 232 A CB 0.162 19.162 19.000 0.000 0.000 1.004 232 A HN 1.316 nan 8.150 nan 0.000 0.499 233 L N 2.270 123.584 121.223 0.151 0.000 2.341 233 L HA 0.240 4.580 4.340 0.000 0.000 0.214 233 L C 1.344 178.318 176.870 0.173 0.000 1.115 233 L CA 0.896 55.814 54.840 0.131 0.000 0.820 233 L CB -0.156 41.945 42.059 0.070 0.000 0.944 233 L HN 0.842 nan 8.230 nan 0.000 0.452 234 G N -1.536 107.363 108.800 0.164 0.000 2.649 234 G HA2 0.474 4.434 3.960 0.000 0.000 0.290 234 G HA3 0.474 4.434 3.960 0.000 0.000 0.290 234 G C -2.997 171.903 174.900 0.001 0.000 1.426 234 G CA -0.839 44.342 45.100 0.136 0.000 0.794 234 G HN -0.352 nan 8.290 nan 0.000 0.483 235 P HA 0.238 nan 4.420 nan 0.000 0.268 235 P C 0.511 177.744 177.300 -0.111 0.000 1.205 235 P CA -0.147 62.880 63.100 -0.123 0.000 0.771 235 P CB 0.534 32.189 31.700 -0.075 0.000 0.858 236 M N 2.443 121.944 119.600 -0.164 0.000 2.226 236 M HA 0.481 4.961 4.480 0.000 0.000 0.324 236 M C -0.211 175.988 176.300 -0.169 0.000 1.112 236 M CA -0.497 54.698 55.300 -0.175 0.000 1.176 236 M CB 0.686 33.144 32.600 -0.237 0.000 1.430 236 M HN 0.157 nan 8.290 nan 0.000 0.462 237 V N 0.126 119.941 119.914 -0.165 0.000 2.962 237 V HA 0.925 5.045 4.120 0.000 0.000 0.313 237 V C -0.370 175.627 176.094 -0.161 0.000 1.099 237 V CA -0.675 61.558 62.300 -0.112 0.000 0.971 237 V CB 1.518 33.361 31.823 0.034 0.000 1.028 237 V HN 1.214 nan 8.190 nan 0.000 0.430 238 A N 3.491 126.246 122.820 -0.109 0.000 2.440 238 A HA 0.646 4.966 4.320 0.000 0.000 0.251 238 A C -0.045 177.528 177.584 -0.020 0.000 1.089 238 A CA -0.211 51.761 52.037 -0.108 0.000 0.779 238 A CB 0.404 19.358 19.000 -0.077 0.000 1.022 238 A HN 1.443 nan 8.150 nan 0.000 0.492 239 V N 3.770 123.626 119.914 -0.097 0.000 2.439 239 V HA 0.225 4.345 4.120 0.000 0.000 0.282 239 V C 0.131 176.269 176.094 0.073 0.000 1.039 239 V CA -0.386 61.855 62.300 -0.098 0.000 0.913 239 V CB 0.958 32.445 31.823 -0.561 0.000 0.983 239 V HN 1.014 nan 8.190 nan 0.000 0.460 240 N N 2.048 120.779 118.700 0.052 0.000 2.404 240 N HA 0.721 5.461 4.740 0.000 0.000 0.297 240 N C -0.218 175.065 175.510 -0.378 0.000 1.163 240 N CA -0.691 52.304 53.050 -0.093 0.000 0.864 240 N CB 1.331 39.757 38.487 -0.101 0.000 1.247 240 N HN 0.844 nan 8.380 nan 0.000 0.510 241 A N 0.319 122.528 122.820 -1.019 0.000 2.584 241 A HA 0.367 4.687 4.320 0.000 0.000 0.239 241 A C 1.493 178.896 177.584 -0.302 0.000 1.043 241 A CA 0.916 52.395 52.037 -0.930 0.000 0.756 241 A CB -1.127 17.329 19.000 -0.907 0.000 0.963 241 A HN 1.032 nan 8.150 nan 0.000 0.511 242 G N 1.997 110.742 108.800 -0.091 0.000 2.205 242 G HA2 -0.227 3.733 3.960 0.000 0.000 0.261 242 G HA3 -0.227 3.733 3.960 0.000 0.000 0.261 242 G C 0.037 174.958 174.900 0.035 0.000 0.980 242 G CA 0.415 45.509 45.100 -0.010 0.000 0.632 242 G HN 0.896 nan 8.290 nan 0.000 0.533 243 D N 0.388 120.828 120.400 0.066 0.000 2.488 243 D HA 0.342 4.982 4.640 0.000 0.000 0.238 243 D C 0.815 177.200 176.300 0.141 0.000 1.138 243 D CA 0.297 54.315 54.000 0.031 0.000 0.873 243 D CB 0.589 41.421 40.800 0.053 0.000 1.183 243 D HN 0.485 nan 8.370 nan 0.000 0.458 244 R N 2.780 123.243 120.500 -0.061 0.000 2.343 244 R HA 0.323 4.663 4.340 0.000 0.000 0.320 244 R C -1.169 175.047 176.300 -0.141 0.000 0.956 244 R CA -0.549 55.554 56.100 0.004 0.000 0.836 244 R CB 0.343 30.634 30.300 -0.015 0.000 1.151 244 R HN 0.191 nan 8.270 nan 0.000 0.450 245 F N 2.149 122.171 119.950 0.120 0.000 2.443 245 F HA 0.362 4.889 4.527 -0.000 0.000 0.335 245 F C 0.245 176.069 175.800 0.040 0.000 1.104 245 F CA -0.439 57.618 58.000 0.096 0.000 1.013 245 F CB 1.951 41.041 39.000 0.150 0.000 1.136 245 F HN 0.443 nan 8.300 nan 0.000 0.470 246 E N 1.903 122.209 120.200 0.177 0.000 2.246 246 E HA 0.726 5.076 4.350 0.000 0.000 0.266 246 E C -1.542 175.049 176.600 -0.014 0.000 0.880 246 E CA -0.834 55.587 56.400 0.037 0.000 0.762 246 E CB 1.733 31.435 29.700 0.003 0.000 1.180 246 E HN 0.698 nan 8.360 nan 0.000 0.416 247 A N 4.356 127.100 122.820 -0.127 0.000 2.317 247 A HA 0.541 4.861 4.320 0.000 0.000 0.327 247 A C -1.147 176.246 177.584 -0.317 0.000 1.178 247 A CA -0.574 51.405 52.037 -0.098 0.000 0.817 247 A CB 0.751 19.751 19.000 -0.000 0.000 1.189 247 A HN 0.676 nan 8.150 nan 0.000 0.489 248 H N 2.318 121.421 119.070 0.055 0.000 2.646 248 H HA 0.390 4.946 4.556 0.000 0.000 0.328 248 H C -1.286 174.066 175.328 0.040 0.000 0.998 248 H CA -0.198 55.876 56.048 0.044 0.000 1.225 248 H CB 1.367 31.151 29.762 0.037 0.000 1.457 248 H HN 0.505 nan 8.280 nan 0.000 0.505 249 I N 2.573 123.212 120.570 0.115 0.000 2.359 249 I HA 0.046 4.216 4.170 0.000 0.000 0.284 249 I C 0.797 176.961 176.117 0.079 0.000 1.018 249 I CA -0.363 60.987 61.300 0.082 0.000 1.173 249 I CB 1.396 39.429 38.000 0.055 0.000 1.326 249 I HN 0.448 nan 8.210 nan 0.000 0.462 250 E N 5.268 125.512 120.200 0.072 0.000 2.558 250 E HA -0.002 4.348 4.350 0.000 0.000 0.255 250 E C 1.230 177.862 176.600 0.054 0.000 0.968 250 E CA 1.231 57.667 56.400 0.060 0.000 0.939 250 E CB 0.438 30.166 29.700 0.047 0.000 0.921 250 E HN 0.952 nan 8.360 nan 0.000 0.477 251 G N 3.807 112.640 108.800 0.055 0.000 2.205 251 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 251 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 251 G C 0.726 175.663 174.900 0.062 0.000 0.980 251 G CA 0.500 45.634 45.100 0.055 0.000 0.632 251 G HN 0.598 nan 8.290 nan 0.000 0.533 252 I N -0.663 119.945 120.570 0.062 0.000 3.570 252 I HA 0.580 4.750 4.170 0.000 0.000 0.270 252 I C 1.539 177.692 176.117 0.060 0.000 1.162 252 I CA 1.088 62.427 61.300 0.064 0.000 1.413 252 I CB 0.875 38.911 38.000 0.059 0.000 1.437 252 I HN 0.763 nan 8.210 nan 0.000 0.457 253 G N 0.251 109.087 108.800 0.059 0.000 2.373 253 G HA2 0.297 4.257 3.960 0.000 0.000 0.250 253 G HA3 0.297 4.257 3.960 0.000 0.000 0.250 253 G C -1.395 173.530 174.900 0.042 0.000 1.304 253 G CA 0.083 45.215 45.100 0.052 0.000 0.948 253 G HN 0.370 nan 8.290 nan 0.000 0.474 254 S N -1.577 114.126 115.700 0.005 0.000 2.579 254 S HA 0.861 5.331 4.470 0.000 0.000 0.272 254 S C -0.978 173.574 174.600 -0.081 0.000 1.141 254 S CA -0.061 58.089 58.200 -0.083 0.000 0.843 254 S CB 1.834 64.956 63.200 -0.130 0.000 1.122 254 S HN 1.962 nan 8.310 nan 0.000 0.468 255 V N -0.437 119.405 119.914 -0.120 0.000 2.841 255 V HA 1.000 5.120 4.120 0.000 0.000 0.310 255 V C -0.108 175.948 176.094 -0.064 0.000 1.090 255 V CA -0.643 61.622 62.300 -0.058 0.000 0.930 255 V CB 1.059 32.874 31.823 -0.013 0.000 1.014 255 V HN 1.517 nan 8.190 nan 0.000 0.425 256 A N 2.074 124.878 122.820 -0.026 0.000 2.475 256 A HA 1.072 5.393 4.320 0.000 0.000 0.301 256 A C -0.470 177.113 177.584 -0.001 0.000 1.059 256 A CA -0.210 51.827 52.037 -0.000 0.000 0.710 256 A CB 2.005 21.002 19.000 -0.006 0.000 1.288 256 A HN 2.242 nan 8.150 nan 0.000 0.408 257 A N 0.746 123.580 122.820 0.024 0.000 2.520 257 A HA 0.849 5.169 4.320 0.000 0.000 0.298 257 A C -0.539 177.018 177.584 -0.044 0.000 1.051 257 A CA -0.416 51.570 52.037 -0.085 0.000 0.690 257 A CB 1.406 20.296 19.000 -0.184 0.000 1.281 257 A HN 1.014 nan 8.150 nan 0.000 0.402 258 T N 1.395 115.847 114.554 -0.169 0.000 2.841 258 T HA 0.651 5.001 4.350 0.000 0.000 0.283 258 T C -0.888 173.686 174.700 -0.211 0.000 1.000 258 T CA -0.053 62.014 62.100 -0.054 0.000 0.977 258 T CB 0.644 69.498 68.868 -0.022 0.000 0.979 258 T HN 0.344 nan 8.240 nan 0.000 0.446 259 F N 2.023 122.020 119.950 0.078 0.000 2.421 259 F HA 0.480 5.008 4.527 0.000 0.000 0.337 259 F C 1.513 177.350 175.800 0.060 0.000 1.105 259 F CA -0.718 57.342 58.000 0.099 0.000 1.049 259 F CB 1.362 40.497 39.000 0.225 0.000 1.139 259 F HN 0.683 nan 8.300 nan 0.000 0.479 260 S N 1.495 117.328 115.700 0.221 0.000 2.587 260 S HA 0.453 4.923 4.470 0.000 0.000 0.252 260 S C 0.147 174.809 174.600 0.104 0.000 1.282 260 S CA -0.657 57.622 58.200 0.132 0.000 0.977 260 S CB 0.391 63.662 63.200 0.118 0.000 1.015 260 S HN 0.534 nan 8.310 nan 0.000 0.557 261 S N 0.000 115.738 115.700 0.064 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.204 58.200 0.006 0.000 1.107 261 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517