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 3fet_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKFLTVSDD XNFLRQVNTL VAGKGDXDSV IIGEGDAKGL GSKVLYRAKK DATA SEQUENCE GTPFDAVSEG ILKIAGNYDY IAIGSTEVGR EIAGYLSFKT GFYTATEIFS DATA SEQUENCE LEFNGQKAHT KRFFYGGKTV IEEESDARIL TVAPGVIEAK DLGTTPEIRD DATA SEQUENCE LEIGQSRIKI TKF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.568 177.584 -0.027 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 0 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 F N 2.050 122.148 119.950 0.247 0.000 2.492 3 F HA 0.589 5.117 4.527 0.000 0.000 0.327 3 F C -0.296 175.488 175.800 -0.026 0.000 1.079 3 F CA -1.082 57.018 58.000 0.168 0.000 0.967 3 F CB 1.292 40.364 39.000 0.121 0.000 1.169 3 F HN 0.276 nan 8.300 nan 0.000 0.472 4 L N 2.850 124.030 121.223 -0.071 0.000 2.319 4 L HA 0.586 4.926 4.340 0.001 0.000 0.281 4 L C -0.183 176.639 176.870 -0.080 0.000 1.005 4 L CA -0.164 54.465 54.840 -0.352 0.000 0.828 4 L CB 1.279 42.822 42.059 -0.859 0.000 1.227 4 L HN 0.714 nan 8.230 nan 0.000 0.415 5 T N 2.127 116.659 114.554 -0.036 0.000 2.902 5 T HA 0.822 5.173 4.350 0.001 0.000 0.283 5 T C -0.461 174.216 174.700 -0.039 0.000 1.009 5 T CA -0.712 61.378 62.100 -0.017 0.000 1.051 5 T CB 1.615 70.479 68.868 -0.006 0.000 0.999 5 T HN 0.362 nan 8.240 nan 0.000 0.474 6 V N 1.680 121.560 119.914 -0.056 0.000 2.686 6 V HA 0.825 4.945 4.120 0.001 0.000 0.306 6 V C -0.195 175.837 176.094 -0.103 0.000 1.065 6 V CA -0.684 61.579 62.300 -0.061 0.000 0.894 6 V CB 1.826 33.615 31.823 -0.057 0.000 1.004 6 V HN 1.182 nan 8.190 nan 0.000 0.424 7 S N 1.232 116.886 115.700 -0.076 0.000 2.615 7 S HA 0.467 4.937 4.470 0.001 0.000 0.269 7 S C -0.941 173.638 174.600 -0.035 0.000 1.161 7 S CA -0.160 57.976 58.200 -0.107 0.000 0.817 7 S CB 2.089 65.212 63.200 -0.128 0.000 1.131 7 S HN 0.971 nan 8.310 nan 0.000 0.467 8 D N 0.718 121.105 120.400 -0.021 0.000 2.402 8 D HA 0.238 4.878 4.640 0.001 0.000 0.216 8 D C 0.026 176.359 176.300 0.054 0.000 1.128 8 D CA -0.053 53.960 54.000 0.022 0.000 0.833 8 D CB 0.194 41.009 40.800 0.025 0.000 0.971 8 D HN 0.421 nan 8.370 nan 0.000 0.503 12 F N 2.117 122.072 119.950 0.007 0.000 2.146 12 F HA -0.097 4.430 4.527 0.001 0.000 0.298 12 F C 2.404 178.208 175.800 0.006 0.000 1.096 12 F CA 0.831 58.836 58.000 0.008 0.000 1.275 12 F CB 0.194 39.200 39.000 0.010 0.000 1.008 12 F HN 0.084 nan 8.300 nan 0.000 0.480 13 L N 1.148 122.500 121.223 0.214 0.000 2.081 13 L HA -0.243 4.098 4.340 0.001 0.000 0.212 13 L C 2.298 179.221 176.870 0.089 0.000 1.080 13 L CA 1.750 56.644 54.840 0.090 0.000 0.754 13 L CB -0.731 41.358 42.059 0.050 0.000 0.893 13 L HN 0.026 nan 8.230 nan 0.000 0.433 14 R N -1.141 119.417 120.500 0.097 0.000 2.092 14 R HA -0.146 4.194 4.340 0.001 0.000 0.231 14 R C 2.185 178.527 176.300 0.070 0.000 1.119 14 R CA 1.621 57.761 56.100 0.066 0.000 0.970 14 R CB -0.347 29.983 30.300 0.051 0.000 0.864 14 R HN 0.583 nan 8.270 nan 0.000 0.440 15 Q N 0.176 120.044 119.800 0.114 0.000 2.046 15 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 15 Q C 2.274 178.342 176.000 0.113 0.000 0.975 15 Q CA 1.537 57.408 55.803 0.113 0.000 0.836 15 Q CB -0.135 28.689 28.738 0.143 0.000 0.896 15 Q HN 0.137 nan 8.270 nan 0.000 0.428 16 V N 1.876 121.880 119.914 0.149 0.000 2.282 16 V HA -0.296 3.824 4.120 0.001 0.000 0.249 16 V C 1.675 177.771 176.094 0.002 0.000 1.057 16 V CA 2.086 64.424 62.300 0.062 0.000 1.032 16 V CB -0.688 31.144 31.823 0.014 0.000 0.645 16 V HN 0.369 nan 8.190 nan 0.000 0.447 17 N N -0.108 118.598 118.700 0.009 0.000 2.188 17 N HA -0.122 4.619 4.740 0.001 0.000 0.184 17 N C 1.901 177.393 175.510 -0.029 0.000 1.018 17 N CA 1.739 54.779 53.050 -0.017 0.000 0.858 17 N CB -0.658 37.831 38.487 0.003 0.000 0.989 17 N HN 0.470 nan 8.380 nan 0.000 0.426 18 T N 1.185 115.735 114.554 -0.006 0.000 2.720 18 T HA -0.116 4.234 4.350 0.001 0.000 0.268 18 T C 1.882 176.563 174.700 -0.031 0.000 1.037 18 T CA 0.761 62.854 62.100 -0.011 0.000 1.144 18 T CB -0.375 68.496 68.868 0.006 0.000 0.864 18 T HN 0.124 nan 8.240 nan 0.000 0.444 19 L N 1.186 122.391 121.223 -0.031 0.000 2.046 19 L HA 0.016 4.357 4.340 0.001 0.000 0.208 19 L C 2.171 178.970 176.870 -0.119 0.000 1.077 19 L CA 1.584 56.391 54.840 -0.055 0.000 0.747 19 L CB -0.497 41.539 42.059 -0.038 0.000 0.896 19 L HN 0.081 nan 8.230 nan 0.000 0.432 20 V N 0.040 119.849 119.914 -0.175 0.000 3.623 20 V HA 0.025 4.146 4.120 0.001 0.000 0.271 20 V C 2.561 178.489 176.094 -0.277 0.000 1.248 20 V CA 0.696 62.787 62.300 -0.349 0.000 1.156 20 V CB -0.877 30.651 31.823 -0.491 0.000 0.870 20 V HN 0.585 nan 8.190 nan 0.000 0.453 21 A N 1.382 124.118 122.820 -0.139 0.000 1.894 21 A HA -0.267 4.054 4.320 0.001 0.000 0.220 21 A C 2.327 179.875 177.584 -0.060 0.000 1.237 21 A CA 2.469 54.459 52.037 -0.078 0.000 0.660 21 A CB -1.230 17.745 19.000 -0.042 0.000 0.835 21 A HN 0.560 nan 8.150 nan 0.000 0.461 22 G N -1.588 107.182 108.800 -0.050 0.000 2.650 22 G HA2 0.007 3.967 3.960 0.001 0.000 0.214 22 G HA3 0.007 3.967 3.960 0.001 0.000 0.214 22 G C 1.428 176.333 174.900 0.008 0.000 1.136 22 G CA 0.780 45.873 45.100 -0.013 0.000 0.789 22 G HN 0.609 nan 8.290 nan 0.000 0.536 23 K N -0.368 120.022 120.400 -0.016 0.000 2.400 23 K HA 0.370 4.691 4.320 0.001 0.000 0.194 23 K C 0.930 177.636 176.600 0.177 0.000 1.033 23 K CA 0.443 56.768 56.287 0.063 0.000 1.021 23 K CB 0.613 33.136 32.500 0.039 0.000 0.808 23 K HN 0.319 nan 8.250 nan 0.000 0.505 24 G N 0.416 109.320 108.800 0.173 0.000 2.321 24 G HA2 -0.017 3.943 3.960 0.001 0.000 0.298 24 G HA3 -0.017 3.943 3.960 0.001 0.000 0.298 24 G C -1.717 173.326 174.900 0.238 0.000 1.385 24 G CA -1.014 44.246 45.100 0.267 0.000 0.856 24 G HN -0.101 nan 8.290 nan 0.000 0.584 28 S N -0.627 115.126 115.700 0.089 0.000 2.651 28 S HA 0.824 5.295 4.470 0.001 0.000 0.279 28 S C -1.174 173.501 174.600 0.124 0.000 1.148 28 S CA -0.691 57.544 58.200 0.059 0.000 0.837 28 S CB 2.282 65.506 63.200 0.040 0.000 1.138 28 S HN 0.250 nan 8.310 nan 0.000 0.478 29 V N 1.907 121.865 119.914 0.073 0.000 2.577 29 V HA 0.571 4.692 4.120 0.001 0.000 0.303 29 V C -1.149 174.976 176.094 0.050 0.000 1.042 29 V CA -0.527 61.830 62.300 0.095 0.000 0.872 29 V CB 1.537 33.385 31.823 0.041 0.000 0.998 29 V HN 0.783 nan 8.190 nan 0.000 0.423 30 I N 6.060 126.666 120.570 0.059 0.000 2.404 30 I HA 0.578 4.748 4.170 0.001 0.000 0.293 30 I C -0.705 175.435 176.117 0.040 0.000 0.992 30 I CA -0.332 60.992 61.300 0.040 0.000 1.149 30 I CB 1.391 39.414 38.000 0.038 0.000 1.315 30 I HN 0.416 nan 8.210 nan 0.000 0.446 31 I N 8.256 128.844 120.570 0.030 0.000 2.307 31 I HA 0.701 4.872 4.170 0.001 0.000 0.289 31 I C 0.776 176.912 176.117 0.031 0.000 1.021 31 I CA -0.072 61.246 61.300 0.030 0.000 1.224 31 I CB -0.432 37.584 38.000 0.026 0.000 1.376 31 I HN 0.867 nan 8.210 nan 0.000 0.470 32 G N 6.988 115.806 108.800 0.031 0.000 2.416 32 G HA2 -0.109 3.852 3.960 0.001 0.000 0.203 32 G HA3 -0.109 3.852 3.960 0.001 0.000 0.203 32 G C -0.583 174.334 174.900 0.029 0.000 1.227 32 G CA -0.716 44.401 45.100 0.029 0.000 1.041 32 G HN 0.610 nan 8.290 nan 0.000 0.546 33 E N 0.090 120.307 120.200 0.028 0.000 2.280 33 E HA 0.610 4.961 4.350 0.001 0.000 0.261 33 E C 0.294 176.909 176.600 0.026 0.000 1.088 33 E CA -0.386 56.029 56.400 0.025 0.000 0.915 33 E CB 1.736 31.449 29.700 0.022 0.000 1.141 33 E HN 2.234 nan 8.360 nan 0.000 0.433 34 G N 1.105 109.918 108.800 0.022 0.000 2.351 34 G HA2 -0.029 3.932 3.960 0.001 0.000 0.472 34 G HA3 -0.029 3.932 3.960 0.001 0.000 0.472 34 G C -1.604 173.308 174.900 0.019 0.000 1.570 34 G CA -1.013 44.100 45.100 0.023 0.000 0.921 34 G HN 0.523 nan 8.290 nan 0.000 0.674 35 D N 0.826 121.236 120.400 0.016 0.000 2.383 35 D HA 0.519 5.159 4.640 0.001 0.000 0.252 35 D C 1.328 177.636 176.300 0.013 0.000 1.166 35 D CA 0.678 54.686 54.000 0.013 0.000 0.879 35 D CB 1.427 42.234 40.800 0.011 0.000 1.164 35 D HN 0.905 nan 8.370 nan 0.000 0.462 36 A N 4.130 126.956 122.820 0.010 0.000 2.235 36 A HA -0.016 4.305 4.320 0.001 0.000 0.208 36 A C 1.094 178.683 177.584 0.008 0.000 1.172 36 A CA 0.073 52.115 52.037 0.009 0.000 0.786 36 A CB -0.257 18.745 19.000 0.003 0.000 0.804 36 A HN 0.428 nan 8.150 nan 0.000 0.479 37 K N 0.374 120.778 120.400 0.008 0.000 2.436 37 K HA 0.322 4.643 4.320 0.001 0.000 0.282 37 K C 1.158 177.763 176.600 0.008 0.000 1.044 37 K CA 1.040 57.331 56.287 0.007 0.000 1.028 37 K CB -0.390 32.113 32.500 0.006 0.000 0.919 37 K HN 0.785 nan 8.250 nan 0.000 0.474 38 G N 3.593 112.398 108.800 0.008 0.000 2.155 38 G HA2 -0.290 3.671 3.960 0.001 0.000 0.257 38 G HA3 -0.290 3.671 3.960 0.001 0.000 0.257 38 G C 0.466 175.372 174.900 0.011 0.000 0.983 38 G CA 0.335 45.440 45.100 0.008 0.000 0.676 38 G HN 0.589 nan 8.290 nan 0.000 0.528 39 L N 0.371 121.602 121.223 0.012 0.000 2.275 39 L HA 0.366 4.706 4.340 0.001 0.000 0.215 39 L C 2.463 179.342 176.870 0.015 0.000 1.119 39 L CA 2.686 57.535 54.840 0.015 0.000 0.790 39 L CB -0.482 41.587 42.059 0.017 0.000 0.919 39 L HN 1.532 nan 8.230 nan 0.000 0.443 40 G N -2.031 106.778 108.800 0.014 0.000 2.267 40 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 40 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 40 G C 0.640 175.554 174.900 0.024 0.000 0.998 40 G CA 0.506 45.616 45.100 0.016 0.000 0.620 40 G HN 0.506 nan 8.290 nan 0.000 0.529 41 S N 0.209 115.926 115.700 0.028 0.000 2.585 41 S HA 0.400 4.870 4.470 0.001 0.000 0.273 41 S C 1.317 175.940 174.600 0.038 0.000 1.339 41 S CA 0.432 58.658 58.200 0.043 0.000 1.028 41 S CB 1.901 65.127 63.200 0.044 0.000 0.906 41 S HN 0.522 nan 8.310 nan 0.000 0.528 42 K N 0.788 121.221 120.400 0.055 0.000 2.062 42 K HA 0.028 4.348 4.320 0.001 0.000 0.205 42 K C -0.165 176.443 176.600 0.013 0.000 1.051 42 K CA 0.993 57.305 56.287 0.041 0.000 0.941 42 K CB 0.114 32.652 32.500 0.062 0.000 0.719 42 K HN 0.459 nan 8.250 nan 0.000 0.440 43 V N 1.827 121.751 119.914 0.016 0.000 2.709 43 V HA 0.314 4.435 4.120 0.001 0.000 0.308 43 V C -1.277 174.762 176.094 -0.093 0.000 1.062 43 V CA -1.033 61.220 62.300 -0.079 0.000 0.901 43 V CB 1.712 33.467 31.823 -0.112 0.000 1.003 43 V HN 0.146 nan 8.190 nan 0.000 0.425 44 L N 5.325 126.453 121.223 -0.159 0.000 2.319 44 L HA 0.621 4.962 4.340 0.001 0.000 0.281 44 L C -1.191 175.578 176.870 -0.168 0.000 1.005 44 L CA -0.079 54.708 54.840 -0.088 0.000 0.828 44 L CB 1.020 43.060 42.059 -0.032 0.000 1.227 44 L HN 0.553 nan 8.230 nan 0.000 0.415 45 Y N 4.744 125.057 120.300 0.023 0.000 2.316 45 Y HA 0.561 5.111 4.550 0.001 0.000 0.331 45 Y C 0.408 176.316 175.900 0.014 0.000 1.083 45 Y CA -0.188 57.925 58.100 0.022 0.000 1.206 45 Y CB 0.919 39.395 38.460 0.026 0.000 1.195 45 Y HN 0.436 nan 8.280 nan 0.000 0.497 46 R N 2.126 122.711 120.500 0.142 0.000 2.711 46 R HA 0.887 5.227 4.340 0.001 0.000 0.284 46 R C -1.041 175.308 176.300 0.082 0.000 0.968 46 R CA -1.138 55.014 56.100 0.087 0.000 0.924 46 R CB 1.939 32.267 30.300 0.047 0.000 1.162 46 R HN 0.703 nan 8.270 nan 0.000 0.465 47 A N 1.929 124.784 122.820 0.058 0.000 2.413 47 A HA 0.415 4.735 4.320 0.001 0.000 0.307 47 A C -0.796 176.807 177.584 0.031 0.000 1.087 47 A CA -0.826 51.236 52.037 0.041 0.000 0.750 47 A CB 1.448 20.467 19.000 0.032 0.000 1.296 47 A HN 0.690 nan 8.150 nan 0.000 0.423 48 K N 1.113 121.527 120.400 0.023 0.000 2.414 48 K HA 0.132 4.452 4.320 0.001 0.000 0.272 48 K C 0.323 176.935 176.600 0.020 0.000 0.993 48 K CA -0.102 56.197 56.287 0.020 0.000 0.964 48 K CB 0.368 32.877 32.500 0.015 0.000 0.925 48 K HN 0.746 nan 8.250 nan 0.000 0.487 49 K N 1.767 122.180 120.400 0.022 0.000 2.414 49 K HA 0.118 4.438 4.320 0.001 0.000 0.272 49 K C 0.658 177.271 176.600 0.022 0.000 0.993 49 K CA 0.280 56.581 56.287 0.024 0.000 0.964 49 K CB 0.438 32.953 32.500 0.025 0.000 0.925 49 K HN 0.762 nan 8.250 nan 0.000 0.487 50 G N 1.567 110.382 108.800 0.026 0.000 2.162 50 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 50 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 50 G C -0.025 174.884 174.900 0.016 0.000 0.976 50 G CA 0.415 45.530 45.100 0.025 0.000 0.655 50 G HN 0.766 nan 8.290 nan 0.000 0.533 51 T N 3.080 117.641 114.554 0.011 0.000 2.867 51 T HA 0.414 4.764 4.350 0.001 0.000 0.297 51 T C -1.697 172.994 174.700 -0.015 0.000 0.989 51 T CA -0.130 61.966 62.100 -0.007 0.000 1.159 51 T CB 1.131 69.994 68.868 -0.008 0.000 0.928 51 T HN 0.162 nan 8.240 nan 0.000 0.538 52 P HA 0.020 nan 4.420 nan 0.000 0.265 52 P C 0.890 178.103 177.300 -0.144 0.000 1.187 52 P CA -0.317 62.717 63.100 -0.110 0.000 0.766 52 P CB 0.234 31.819 31.700 -0.191 0.000 0.820 53 F N 2.613 122.517 119.950 -0.075 0.000 2.202 53 F HA -0.235 4.293 4.527 0.001 0.000 0.301 53 F C 1.500 177.158 175.800 -0.237 0.000 1.082 53 F CA 1.784 59.716 58.000 -0.114 0.000 1.313 53 F CB -1.341 37.614 39.000 -0.076 0.000 1.024 53 F HN 0.230 nan 8.300 nan 0.000 0.495 54 D N 1.254 121.112 120.400 -0.903 0.000 2.149 54 D HA -0.089 4.551 4.640 0.001 0.000 0.201 54 D C 2.118 178.106 176.300 -0.520 0.000 0.972 54 D CA 1.254 54.731 54.000 -0.871 0.000 0.835 54 D CB -1.064 39.251 40.800 -0.807 0.000 0.966 54 D HN 0.420 nan 8.370 nan 0.000 0.476 55 A N 1.051 123.669 122.820 -0.337 0.000 1.902 55 A HA -0.085 4.235 4.320 0.001 0.000 0.217 55 A C 2.584 180.084 177.584 -0.139 0.000 1.181 55 A CA 1.785 53.710 52.037 -0.186 0.000 0.623 55 A CB -0.897 18.023 19.000 -0.133 0.000 0.818 55 A HN 0.179 nan 8.150 nan 0.000 0.443 56 V N -0.239 119.600 119.914 -0.124 0.000 2.343 56 V HA -0.217 3.903 4.120 0.001 0.000 0.247 56 V C 2.780 178.826 176.094 -0.079 0.000 1.051 56 V CA 2.293 64.552 62.300 -0.069 0.000 1.036 56 V CB -0.887 30.921 31.823 -0.025 0.000 0.654 56 V HN 0.552 nan 8.190 nan 0.000 0.451 57 S N -0.528 115.088 115.700 -0.140 0.000 2.359 57 S HA -0.198 4.273 4.470 0.001 0.000 0.224 57 S C 1.996 176.573 174.600 -0.038 0.000 1.035 57 S CA 1.358 59.489 58.200 -0.114 0.000 1.018 57 S CB -0.318 62.662 63.200 -0.367 0.000 0.876 57 S HN 0.601 nan 8.310 nan 0.000 0.448 58 E N 0.860 121.003 120.200 -0.095 0.000 2.110 58 E HA -0.095 4.255 4.350 0.001 0.000 0.193 58 E C 2.325 178.923 176.600 -0.003 0.000 0.988 58 E CA 1.117 57.524 56.400 0.012 0.000 0.804 58 E CB -0.800 28.898 29.700 -0.002 0.000 0.745 58 E HN 0.561 nan 8.360 nan 0.000 0.458 59 G N 1.438 110.217 108.800 -0.035 0.000 2.418 59 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 59 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 59 G C 1.768 176.630 174.900 -0.064 0.000 1.158 59 G CA 0.633 45.708 45.100 -0.042 0.000 0.771 59 G HN 0.191 nan 8.290 nan 0.000 0.545 60 I N 0.408 120.946 120.570 -0.053 0.000 2.226 60 I HA -0.147 4.024 4.170 0.001 0.000 0.245 60 I C 2.649 178.762 176.117 -0.007 0.000 1.100 60 I CA 0.752 62.020 61.300 -0.055 0.000 1.374 60 I CB -0.236 37.751 38.000 -0.023 0.000 1.057 60 I HN 0.122 nan 8.210 nan 0.000 0.413 61 L N 0.462 121.706 121.223 0.034 0.000 2.265 61 L HA -0.207 4.134 4.340 0.001 0.000 0.215 61 L C 2.344 179.229 176.870 0.026 0.000 1.117 61 L CA 1.246 56.118 54.840 0.054 0.000 0.782 61 L CB -0.505 41.604 42.059 0.084 0.000 0.914 61 L HN 0.181 nan 8.230 nan 0.000 0.441 62 K N 0.373 120.773 120.400 0.000 0.000 2.280 62 K HA -0.107 4.214 4.320 0.001 0.000 0.202 62 K C 1.692 178.284 176.600 -0.013 0.000 1.047 62 K CA 1.268 57.549 56.287 -0.010 0.000 0.942 62 K CB 0.005 32.493 32.500 -0.021 0.000 0.739 62 K HN 0.509 nan 8.250 nan 0.000 0.457 63 I N -4.986 115.575 120.570 -0.015 0.000 4.154 63 I HA 0.308 4.479 4.170 0.001 0.000 0.334 63 I C 1.666 177.868 176.117 0.140 0.000 1.371 63 I CA -0.077 61.237 61.300 0.024 0.000 1.110 63 I CB 0.520 38.498 38.000 -0.037 0.000 1.085 63 I HN -0.184 nan 8.210 nan 0.000 0.398 64 A N 2.023 124.924 122.820 0.135 0.000 2.070 64 A HA 0.048 4.368 4.320 0.001 0.000 0.220 64 A C 2.269 179.949 177.584 0.160 0.000 1.159 64 A CA 1.597 53.762 52.037 0.213 0.000 0.656 64 A CB -1.241 17.844 19.000 0.142 0.000 0.800 64 A HN 0.550 nan 8.150 nan 0.000 0.453 65 G N -0.013 108.819 108.800 0.054 0.000 2.471 65 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 65 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 65 G C 1.157 175.989 174.900 -0.114 0.000 1.125 65 G CA 0.770 45.863 45.100 -0.011 0.000 0.775 65 G HN 0.578 nan 8.290 nan 0.000 0.548 66 N N -0.341 118.213 118.700 -0.243 0.000 2.515 66 N HA 0.035 4.776 4.740 0.001 0.000 0.185 66 N C -0.519 174.533 175.510 -0.763 0.000 1.109 66 N CA 0.494 53.215 53.050 -0.547 0.000 0.903 66 N CB 0.095 38.112 38.487 -0.782 0.000 0.969 66 N HN 0.371 nan 8.380 nan 0.000 0.450 67 Y N -0.050 120.206 120.300 -0.074 0.000 2.524 67 Y HA 0.303 4.853 4.550 0.000 0.000 0.344 67 Y C 1.097 176.851 175.900 -0.244 0.000 1.012 67 Y CA -1.149 56.877 58.100 -0.124 0.000 1.068 67 Y CB 1.395 39.816 38.460 -0.065 0.000 1.249 67 Y HN -0.224 nan 8.280 nan 0.000 0.468 68 D N 0.446 120.704 120.400 -0.236 0.000 2.216 68 D HA -0.030 4.610 4.640 0.001 0.000 0.208 68 D C -0.602 175.142 176.300 -0.926 0.000 0.960 68 D CA 1.532 55.154 54.000 -0.630 0.000 0.861 68 D CB 0.329 40.673 40.800 -0.760 0.000 0.985 68 D HN 0.382 nan 8.370 nan 0.000 0.493 69 Y N -0.538 119.605 120.300 -0.261 0.000 2.524 69 Y HA 0.482 5.032 4.550 0.001 0.000 0.347 69 Y C -0.338 175.567 175.900 0.009 0.000 1.005 69 Y CA -0.849 57.171 58.100 -0.134 0.000 1.025 69 Y CB 2.000 40.400 38.460 -0.099 0.000 1.275 69 Y HN -0.326 nan 8.280 nan 0.000 0.460 70 I N 2.393 123.083 120.570 0.199 0.000 2.436 70 I HA 0.730 4.900 4.170 0.001 0.000 0.289 70 I C -0.699 175.503 176.117 0.142 0.000 1.010 70 I CA -0.855 60.519 61.300 0.123 0.000 1.098 70 I CB 1.777 39.811 38.000 0.056 0.000 1.266 70 I HN 0.711 nan 8.210 nan 0.000 0.434 71 A N 7.983 130.874 122.820 0.118 0.000 2.304 71 A HA 0.864 5.185 4.320 0.001 0.000 0.314 71 A C -0.753 176.821 177.584 -0.018 0.000 1.187 71 A CA -0.384 51.694 52.037 0.069 0.000 0.810 71 A CB 0.596 19.650 19.000 0.090 0.000 1.183 71 A HN 0.664 nan 8.150 nan 0.000 0.487 72 I N 2.108 122.639 120.570 -0.065 0.000 2.509 72 I HA 0.462 4.632 4.170 0.001 0.000 0.293 72 I C 0.963 176.919 176.117 -0.270 0.000 1.020 72 I CA -0.808 60.409 61.300 -0.138 0.000 1.088 72 I CB 2.228 40.168 38.000 -0.100 0.000 1.267 72 I HN 0.724 nan 8.210 nan 0.000 0.430 73 G N 2.567 111.060 108.800 -0.512 0.000 2.398 73 G HA2 0.123 4.083 3.960 0.001 0.000 0.246 73 G HA3 0.123 4.083 3.960 0.001 0.000 0.246 73 G C 0.072 174.512 174.900 -0.766 0.000 1.289 73 G CA -0.166 44.229 45.100 -1.174 0.000 0.869 73 G HN 0.557 nan 8.290 nan 0.000 0.543 74 S N 1.440 116.893 115.700 -0.412 0.000 2.701 74 S HA 0.456 4.927 4.470 0.001 0.000 0.317 74 S C 0.798 175.465 174.600 0.111 0.000 1.149 74 S CA -0.206 57.965 58.200 -0.049 0.000 1.052 74 S CB -0.750 62.507 63.200 0.095 0.000 1.257 74 S HN 0.962 nan 8.310 nan 0.000 0.532 75 T N 1.283 115.843 114.554 0.010 0.000 2.910 75 T HA 0.485 4.836 4.350 0.001 0.000 0.287 75 T C 0.986 175.694 174.700 0.014 0.000 1.050 75 T CA -0.886 61.264 62.100 0.084 0.000 1.011 75 T CB 0.892 69.809 68.868 0.082 0.000 1.195 75 T HN 0.408 nan 8.240 nan 0.000 0.540 76 E N -0.066 120.145 120.200 0.018 0.000 2.065 76 E HA -0.162 4.188 4.350 0.001 0.000 0.201 76 E C 2.128 178.691 176.600 -0.061 0.000 1.016 76 E CA 1.552 57.941 56.400 -0.019 0.000 0.818 76 E CB -0.389 29.310 29.700 -0.002 0.000 0.749 76 E HN 0.451 nan 8.360 nan 0.000 0.453 77 V N 0.721 120.615 119.914 -0.032 0.000 2.358 77 V HA -0.180 3.940 4.120 0.001 0.000 0.246 77 V C 2.355 178.404 176.094 -0.076 0.000 1.047 77 V CA 1.904 64.181 62.300 -0.038 0.000 1.035 77 V CB -0.957 30.884 31.823 0.030 0.000 0.658 77 V HN 0.417 nan 8.190 nan 0.000 0.452 78 G N -0.034 108.721 108.800 -0.075 0.000 2.440 78 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 78 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 78 G C 1.756 176.597 174.900 -0.098 0.000 1.154 78 G CA 0.698 45.737 45.100 -0.102 0.000 0.767 78 G HN 0.445 nan 8.290 nan 0.000 0.552 79 R N 0.106 120.546 120.500 -0.100 0.000 2.092 79 R HA 0.004 4.345 4.340 0.001 0.000 0.231 79 R C 2.460 178.671 176.300 -0.149 0.000 1.119 79 R CA 1.061 57.102 56.100 -0.099 0.000 0.970 79 R CB -0.188 30.065 30.300 -0.077 0.000 0.864 79 R HN 0.296 nan 8.270 nan 0.000 0.440 80 E N 0.902 120.939 120.200 -0.272 0.000 2.077 80 E HA -0.160 4.191 4.350 0.001 0.000 0.193 80 E C 2.095 178.523 176.600 -0.286 0.000 0.989 80 E CA 1.016 57.099 56.400 -0.528 0.000 0.800 80 E CB -0.109 28.855 29.700 -1.226 0.000 0.746 80 E HN 0.381 nan 8.360 nan 0.000 0.452 81 I N 1.188 121.681 120.570 -0.128 0.000 2.179 81 I HA -0.274 3.896 4.170 0.001 0.000 0.242 81 I C 2.576 178.749 176.117 0.094 0.000 1.088 81 I CA 1.144 62.475 61.300 0.053 0.000 1.357 81 I CB -0.407 37.613 38.000 0.034 0.000 1.051 81 I HN 0.004 nan 8.210 nan 0.000 0.409 82 A N 0.914 123.750 122.820 0.026 0.000 1.908 82 A HA -0.158 4.162 4.320 0.001 0.000 0.218 82 A C 2.422 180.053 177.584 0.078 0.000 1.181 82 A CA 2.052 54.114 52.037 0.042 0.000 0.627 82 A CB -1.431 17.563 19.000 -0.010 0.000 0.818 82 A HN 0.486 nan 8.150 nan 0.000 0.445 83 G N -2.294 106.539 108.800 0.055 0.000 2.408 83 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 83 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 83 G C 1.539 176.543 174.900 0.172 0.000 1.150 83 G CA 1.101 46.245 45.100 0.074 0.000 0.776 83 G HN 0.562 nan 8.290 nan 0.000 0.542 84 Y N 0.886 121.249 120.300 0.106 0.000 2.145 84 Y HA -0.019 4.531 4.550 0.001 0.000 0.286 84 Y C 2.667 178.688 175.900 0.202 0.000 1.145 84 Y CA 1.298 59.528 58.100 0.216 0.000 1.148 84 Y CB -0.084 38.538 38.460 0.270 0.000 0.981 84 Y HN 0.078 nan 8.280 nan 0.000 0.507 85 L N -0.521 120.919 121.223 0.361 0.000 2.046 85 L HA -0.248 4.092 4.340 0.001 0.000 0.208 85 L C 2.734 179.697 176.870 0.154 0.000 1.077 85 L CA 1.629 56.614 54.840 0.240 0.000 0.747 85 L CB -0.904 41.270 42.059 0.192 0.000 0.896 85 L HN 0.354 nan 8.230 nan 0.000 0.432 86 S N 0.028 115.820 115.700 0.154 0.000 2.368 86 S HA -0.262 4.208 4.470 0.001 0.000 0.225 86 S C 1.997 176.658 174.600 0.103 0.000 1.030 86 S CA 1.130 59.410 58.200 0.133 0.000 0.999 86 S CB -0.948 62.326 63.200 0.123 0.000 0.844 86 S HN 0.378 nan 8.310 nan 0.000 0.459 87 F N 3.147 123.072 119.950 -0.041 0.000 2.095 87 F HA 0.027 4.555 4.527 0.001 0.000 0.298 87 F C 2.215 177.935 175.800 -0.134 0.000 1.104 87 F CA 1.516 59.457 58.000 -0.098 0.000 1.232 87 F CB -0.357 38.549 39.000 -0.156 0.000 0.987 87 F HN 0.052 nan 8.300 nan 0.000 0.475 88 K N -0.250 119.946 120.400 -0.340 0.000 2.155 88 K HA -0.051 4.269 4.320 0.001 0.000 0.203 88 K C 2.056 178.460 176.600 -0.326 0.000 1.052 88 K CA 1.708 57.734 56.287 -0.436 0.000 0.948 88 K CB -1.042 31.337 32.500 -0.201 0.000 0.728 88 K HN 0.505 nan 8.250 nan 0.000 0.448 89 T N -3.323 111.093 114.554 -0.230 0.000 3.051 89 T HA 0.163 4.513 4.350 0.001 0.000 0.255 89 T C 1.474 175.801 174.700 -0.621 0.000 1.085 89 T CA 0.868 62.765 62.100 -0.338 0.000 1.109 89 T CB 0.271 69.064 68.868 -0.126 0.000 0.921 89 T HN 0.299 nan 8.240 nan 0.000 0.488 90 G N 0.953 109.508 108.800 -0.407 0.000 2.179 90 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 90 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 90 G C -0.165 174.579 174.900 -0.259 0.000 0.977 90 G CA -0.059 44.829 45.100 -0.354 0.000 0.641 90 G HN 0.521 nan 8.290 nan 0.000 0.533 91 F N -0.080 119.898 119.950 0.046 0.000 2.375 91 F HA 0.652 5.179 4.527 0.000 0.000 0.333 91 F C 0.748 176.635 175.800 0.145 0.000 1.104 91 F CA -1.925 56.128 58.000 0.088 0.000 1.149 91 F CB 0.405 39.444 39.000 0.065 0.000 1.190 91 F HN 0.111 nan 8.300 nan 0.000 0.533 92 Y N 1.156 121.614 120.300 0.265 0.000 2.480 92 Y HA 0.250 4.800 4.550 0.001 0.000 0.338 92 Y C 0.200 176.187 175.900 0.146 0.000 1.220 92 Y CA -0.246 57.949 58.100 0.158 0.000 1.430 92 Y CB 0.463 38.994 38.460 0.118 0.000 1.311 92 Y HN 0.530 nan 8.280 nan 0.000 0.575 93 T N 5.742 119.919 114.554 -0.628 0.000 2.770 93 T HA 0.665 5.015 4.350 0.001 0.000 0.283 93 T C -0.732 173.522 174.700 -0.743 0.000 0.988 93 T CA -0.504 61.323 62.100 -0.455 0.000 0.957 93 T CB 0.623 69.331 68.868 -0.267 0.000 0.930 93 T HN 0.794 nan 8.240 nan 0.000 0.443 94 A N 3.418 126.018 122.820 -0.366 0.000 2.289 94 A HA 0.672 4.993 4.320 0.001 0.000 0.298 94 A C 0.712 178.203 177.584 -0.155 0.000 1.208 94 A CA -0.665 51.234 52.037 -0.231 0.000 0.845 94 A CB 0.074 19.014 19.000 -0.101 0.000 1.125 94 A HN 0.820 nan 8.150 nan 0.000 0.517 95 T N -0.056 114.426 114.554 -0.120 0.000 2.918 95 T HA 0.587 4.937 4.350 0.001 0.000 0.286 95 T C -0.206 174.480 174.700 -0.023 0.000 1.026 95 T CA -0.459 61.602 62.100 -0.064 0.000 1.031 95 T CB 1.179 70.025 68.868 -0.037 0.000 1.046 95 T HN 0.701 nan 8.240 nan 0.000 0.479 96 E N 0.099 120.309 120.200 0.015 0.000 2.476 96 E HA -0.187 4.163 4.350 0.001 0.000 0.251 96 E C 0.374 177.006 176.600 0.054 0.000 1.130 96 E CA 0.635 57.078 56.400 0.072 0.000 0.736 96 E CB -2.092 27.676 29.700 0.115 0.000 1.298 96 E HN 0.916 nan 8.360 nan 0.000 0.400 97 I N -2.448 118.113 120.570 -0.015 0.000 2.720 97 I HA 0.324 4.494 4.170 0.001 0.000 0.287 97 I C 1.313 177.411 176.117 -0.031 0.000 1.090 97 I CA -0.454 60.774 61.300 -0.121 0.000 1.384 97 I CB 0.365 38.250 38.000 -0.192 0.000 1.420 97 I HN -0.039 nan 8.210 nan 0.000 0.575 98 F N 2.330 122.188 119.950 -0.154 0.000 2.746 98 F HA 0.492 5.019 4.527 0.001 0.000 0.320 98 F C 0.391 176.099 175.800 -0.154 0.000 1.097 98 F CA -0.425 57.493 58.000 -0.136 0.000 1.195 98 F CB -0.332 38.556 39.000 -0.186 0.000 1.056 98 F HN 0.537 nan 8.300 nan 0.000 0.562 99 S N 1.329 116.710 115.700 -0.531 0.000 2.548 99 S HA 0.708 5.178 4.470 0.001 0.000 0.276 99 S C -1.880 172.484 174.600 -0.393 0.000 1.129 99 S CA -0.531 57.421 58.200 -0.414 0.000 0.931 99 S CB 1.596 64.448 63.200 -0.581 0.000 1.068 99 S HN 0.333 nan 8.310 nan 0.000 0.480 100 L N 4.169 125.204 121.223 -0.314 0.000 2.406 100 L HA 0.769 5.110 4.340 0.001 0.000 0.272 100 L C -0.938 175.693 176.870 -0.398 0.000 0.980 100 L CA 0.063 54.672 54.840 -0.385 0.000 0.831 100 L CB 1.525 43.392 42.059 -0.320 0.000 1.253 100 L HN 0.742 nan 8.230 nan 0.000 0.406 101 E N 3.394 123.283 120.200 -0.519 0.000 2.450 101 E HA 0.527 4.878 4.350 0.001 0.000 0.272 101 E C -1.628 174.594 176.600 -0.631 0.000 0.967 101 E CA -0.407 55.761 56.400 -0.386 0.000 0.818 101 E CB 2.093 31.651 29.700 -0.238 0.000 1.401 101 E HN 0.372 nan 8.360 nan 0.000 0.450 102 F N 0.961 120.916 119.950 0.007 0.000 2.529 102 F HA 0.309 4.837 4.527 0.001 0.000 0.320 102 F C 0.457 176.292 175.800 0.059 0.000 1.118 102 F CA -0.879 57.138 58.000 0.028 0.000 0.915 102 F CB 1.442 40.452 39.000 0.018 0.000 1.161 102 F HN 0.090 nan 8.300 nan 0.000 0.445 103 N N 2.304 121.121 118.700 0.195 0.000 2.707 103 N HA 0.445 5.186 4.740 0.001 0.000 0.235 103 N C 0.442 176.028 175.510 0.126 0.000 1.028 103 N CA 0.822 53.948 53.050 0.127 0.000 0.906 103 N CB 0.700 39.209 38.487 0.037 0.000 1.131 103 N HN 0.900 nan 8.380 nan 0.000 0.509 104 G N 3.215 112.092 108.800 0.129 0.000 2.565 104 G HA2 -0.345 3.615 3.960 0.001 0.000 0.295 104 G HA3 -0.345 3.615 3.960 0.001 0.000 0.295 104 G C 0.522 175.508 174.900 0.143 0.000 1.165 104 G CA 0.288 45.449 45.100 0.102 0.000 0.977 104 G HN 0.526 nan 8.290 nan 0.000 0.546 105 Q N 1.193 121.069 119.800 0.127 0.000 2.398 105 Q HA 0.167 4.507 4.340 0.001 0.000 0.204 105 Q C 1.190 177.350 176.000 0.267 0.000 0.932 105 Q CA 0.865 56.773 55.803 0.174 0.000 0.916 105 Q CB 0.093 28.889 28.738 0.096 0.000 1.024 105 Q HN 0.664 nan 8.270 nan 0.000 0.504 106 K N 0.984 121.502 120.400 0.197 0.000 2.270 106 K HA 0.404 4.724 4.320 0.001 0.000 0.276 106 K C -0.316 176.376 176.600 0.154 0.000 1.023 106 K CA -0.194 56.190 56.287 0.161 0.000 0.955 106 K CB 0.930 33.467 32.500 0.061 0.000 0.975 106 K HN -0.028 nan 8.250 nan 0.000 0.471 107 A N 2.958 125.813 122.820 0.058 0.000 2.354 107 A HA 0.078 4.398 4.320 0.001 0.000 0.281 107 A C -0.773 176.719 177.584 -0.154 0.000 1.174 107 A CA -0.234 51.657 52.037 -0.243 0.000 0.828 107 A CB -0.182 18.693 19.000 -0.208 0.000 1.099 107 A HN 0.877 nan 8.150 nan 0.000 0.516 108 H N 2.827 121.675 119.070 -0.369 0.000 2.661 108 H HA 0.463 5.020 4.556 0.001 0.000 0.290 108 H C -0.079 175.056 175.328 -0.322 0.000 1.082 108 H CA -0.038 55.854 56.048 -0.259 0.000 1.234 108 H CB 0.509 30.148 29.762 -0.204 0.000 1.387 108 H HN 0.741 nan 8.280 nan 0.000 0.476 109 T N 2.085 116.585 114.554 -0.090 0.000 2.932 109 T HA 0.513 4.863 4.350 0.001 0.000 0.289 109 T C -0.536 173.972 174.700 -0.320 0.000 1.039 109 T CA -1.182 60.754 62.100 -0.275 0.000 1.024 109 T CB 2.633 71.359 68.868 -0.237 0.000 1.090 109 T HN 0.511 nan 8.240 nan 0.000 0.496 110 K N 0.720 120.775 120.400 -0.576 0.000 2.375 110 K HA 0.694 5.015 4.320 0.001 0.000 0.249 110 K C -0.508 175.550 176.600 -0.904 0.000 0.942 110 K CA -1.024 54.816 56.287 -0.745 0.000 0.806 110 K CB 2.458 34.296 32.500 -1.104 0.000 1.227 110 K HN 0.873 nan 8.250 nan 0.000 0.430 111 R N 0.451 120.635 120.500 -0.526 0.000 2.808 111 R HA 0.484 4.824 4.340 0.001 0.000 0.272 111 R C -1.269 175.041 176.300 0.017 0.000 0.995 111 R CA -0.831 55.134 56.100 -0.224 0.000 0.917 111 R CB 0.589 30.826 30.300 -0.104 0.000 1.217 111 R HN 0.180 nan 8.270 nan 0.000 0.471 112 F N 0.698 120.870 119.950 0.371 0.000 2.382 112 F HA 0.492 5.019 4.527 0.001 0.000 0.331 112 F C -0.025 175.940 175.800 0.275 0.000 1.121 112 F CA -0.257 57.901 58.000 0.262 0.000 1.183 112 F CB 0.688 39.785 39.000 0.162 0.000 1.207 112 F HN 0.296 nan 8.300 nan 0.000 0.555 113 F N 0.378 120.426 119.950 0.163 0.000 2.603 113 F HA 0.421 4.948 4.527 0.001 0.000 0.317 113 F C -0.823 174.904 175.800 -0.121 0.000 1.066 113 F CA -1.924 55.970 58.000 -0.177 0.000 0.941 113 F CB 0.948 39.686 39.000 -0.436 0.000 1.291 113 F HN 0.375 nan 8.300 nan 0.000 0.472 114 Y N 0.747 121.102 120.300 0.092 0.000 3.168 114 Y HA -0.080 4.470 4.550 0.001 0.000 0.207 114 Y C 1.422 177.332 175.900 0.016 0.000 1.280 114 Y CA 0.555 58.665 58.100 0.016 0.000 1.235 114 Y CB -1.870 36.615 38.460 0.042 0.000 1.370 114 Y HN 0.947 nan 8.280 nan 0.000 0.537 115 G N -1.374 107.482 108.800 0.094 0.000 2.200 115 G HA2 0.051 4.012 3.960 0.001 0.000 0.267 115 G HA3 0.051 4.012 3.960 0.001 0.000 0.267 115 G C 1.427 176.264 174.900 -0.106 0.000 0.993 115 G CA 1.397 46.502 45.100 0.007 0.000 0.701 115 G HN 2.164 nan 8.290 nan 0.000 0.524 116 G N -1.234 107.526 108.800 -0.067 0.000 2.227 116 G HA2 -0.101 3.860 3.960 0.001 0.000 0.168 116 G HA3 -0.101 3.860 3.960 0.001 0.000 0.168 116 G C 0.792 175.654 174.900 -0.064 0.000 1.006 116 G CA 0.895 45.785 45.100 -0.349 0.000 0.684 116 G HN 1.058 nan 8.290 nan 0.000 0.489 117 K N 0.565 121.019 120.400 0.091 0.000 2.283 117 K HA 0.182 4.503 4.320 0.001 0.000 0.202 117 K C 0.638 177.376 176.600 0.230 0.000 1.048 117 K CA 1.795 58.170 56.287 0.146 0.000 0.948 117 K CB -0.013 32.592 32.500 0.175 0.000 0.742 117 K HN 0.352 nan 8.250 nan 0.000 0.458 118 T N -0.390 114.360 114.554 0.326 0.000 2.912 118 T HA 0.445 4.796 4.350 0.001 0.000 0.299 118 T C -1.621 173.294 174.700 0.358 0.000 1.052 118 T CA -0.806 61.495 62.100 0.334 0.000 0.996 118 T CB 2.097 71.227 68.868 0.436 0.000 1.070 118 T HN -0.275 nan 8.240 nan 0.000 0.465 119 V N 4.053 124.118 119.914 0.251 0.000 2.417 119 V HA 0.508 4.629 4.120 0.001 0.000 0.291 119 V C -0.669 175.431 176.094 0.010 0.000 1.024 119 V CA -0.912 61.493 62.300 0.175 0.000 0.861 119 V CB 1.534 33.469 31.823 0.188 0.000 0.985 119 V HN 0.686 nan 8.190 nan 0.000 0.436 120 I N 4.024 124.519 120.570 -0.125 0.000 2.321 120 I HA 0.444 4.614 4.170 0.001 0.000 0.291 120 I C 0.168 176.172 176.117 -0.188 0.000 0.998 120 I CA -0.567 60.600 61.300 -0.222 0.000 1.227 120 I CB 1.331 39.059 38.000 -0.454 0.000 1.368 120 I HN 0.746 nan 8.210 nan 0.000 0.466 121 E N 6.285 126.411 120.200 -0.124 0.000 2.145 121 E HA 0.470 4.820 4.350 0.001 0.000 0.270 121 E C -1.009 175.552 176.600 -0.064 0.000 0.906 121 E CA -0.422 55.924 56.400 -0.090 0.000 0.761 121 E CB 1.354 31.042 29.700 -0.020 0.000 1.116 121 E HN 0.571 nan 8.360 nan 0.000 0.408 122 E N 3.153 123.321 120.200 -0.052 0.000 2.299 122 E HA 0.360 4.711 4.350 0.001 0.000 0.265 122 E C -0.960 175.606 176.600 -0.057 0.000 0.911 122 E CA -0.890 55.479 56.400 -0.052 0.000 0.789 122 E CB 2.258 31.943 29.700 -0.025 0.000 1.246 122 E HN 0.382 nan 8.360 nan 0.000 0.427 123 E N 1.309 121.445 120.200 -0.106 0.000 2.220 123 E HA 0.304 4.654 4.350 0.001 0.000 0.256 123 E C -1.291 175.282 176.600 -0.046 0.000 0.881 123 E CA -0.346 55.987 56.400 -0.112 0.000 0.766 123 E CB 1.578 31.151 29.700 -0.212 0.000 1.187 123 E HN 0.528 nan 8.360 nan 0.000 0.419 124 S N 1.729 117.438 115.700 0.015 0.000 2.732 124 S HA 0.380 4.851 4.470 0.001 0.000 0.293 124 S C -0.176 174.483 174.600 0.099 0.000 1.159 124 S CA -0.880 57.348 58.200 0.047 0.000 0.847 124 S CB 1.299 64.582 63.200 0.138 0.000 1.169 124 S HN 0.298 nan 8.310 nan 0.000 0.501 125 D N 1.251 121.721 120.400 0.117 0.000 2.434 125 D HA 0.366 5.006 4.640 0.001 0.000 0.232 125 D C 0.626 177.067 176.300 0.236 0.000 1.166 125 D CA 0.085 54.177 54.000 0.154 0.000 0.830 125 D CB -0.065 40.804 40.800 0.115 0.000 0.960 125 D HN 0.756 nan 8.370 nan 0.000 0.497 126 A N 1.013 124.020 122.820 0.311 0.000 2.565 126 A HA 0.024 4.344 4.320 0.001 0.000 0.237 126 A C 1.275 179.012 177.584 0.254 0.000 1.053 126 A CA 0.274 52.486 52.037 0.291 0.000 0.755 126 A CB 0.460 19.576 19.000 0.194 0.000 0.980 126 A HN 0.105 nan 8.150 nan 0.000 0.506 127 R N 1.606 122.195 120.500 0.148 0.000 2.487 127 R HA 0.288 4.628 4.340 0.001 0.000 0.272 127 R C -0.489 175.896 176.300 0.142 0.000 0.928 127 R CA 0.213 56.360 56.100 0.077 0.000 1.077 127 R CB 0.044 30.009 30.300 -0.557 0.000 1.265 127 R HN 0.698 nan 8.270 nan 0.000 0.537 128 I N 1.992 122.641 120.570 0.131 0.000 2.441 128 I HA 0.387 4.557 4.170 0.001 0.000 0.295 128 I C -0.519 175.631 176.117 0.053 0.000 0.994 128 I CA -0.774 60.589 61.300 0.104 0.000 1.144 128 I CB 1.855 39.913 38.000 0.098 0.000 1.314 128 I HN -0.261 nan 8.210 nan 0.000 0.445 129 L N 4.739 125.992 121.223 0.050 0.000 2.401 129 L HA 0.624 4.964 4.340 0.001 0.000 0.266 129 L C -0.237 176.618 176.870 -0.024 0.000 0.991 129 L CA -0.656 54.183 54.840 -0.001 0.000 0.818 129 L CB 2.333 44.404 42.059 0.020 0.000 1.321 129 L HN 0.580 nan 8.230 nan 0.000 0.413 130 T N -0.633 113.892 114.554 -0.048 0.000 2.888 130 T HA 0.765 5.115 4.350 0.001 0.000 0.284 130 T C -0.525 174.161 174.700 -0.024 0.000 1.017 130 T CA -0.749 61.321 62.100 -0.050 0.000 1.022 130 T CB 2.007 70.846 68.868 -0.049 0.000 1.013 130 T HN 0.209 nan 8.240 nan 0.000 0.465 131 V N 2.223 122.130 119.914 -0.011 0.000 2.459 131 V HA 0.715 4.835 4.120 0.001 0.000 0.295 131 V C 0.827 177.065 176.094 0.240 0.000 1.029 131 V CA -1.124 61.227 62.300 0.085 0.000 0.874 131 V CB 1.199 33.078 31.823 0.093 0.000 0.985 131 V HN 1.321 nan 8.190 nan 0.000 0.438 132 A N 7.604 130.567 122.820 0.239 0.000 2.445 132 A HA 0.575 4.895 4.320 0.001 0.000 0.242 132 A C -2.157 175.612 177.584 0.308 0.000 1.075 132 A CA -0.943 51.256 52.037 0.270 0.000 0.777 132 A CB -0.176 18.968 19.000 0.240 0.000 1.013 132 A HN 0.648 nan 8.150 nan 0.000 0.493 133 P HA 0.271 nan 4.420 nan 0.000 0.275 133 P C 0.815 178.017 177.300 -0.164 0.000 1.227 133 P CA 1.236 64.199 63.100 -0.229 0.000 0.781 133 P CB 0.920 32.502 31.700 -0.197 0.000 0.906 134 G N 1.743 110.380 108.800 -0.272 0.000 2.168 134 G HA2 -0.304 3.656 3.960 0.001 0.000 0.263 134 G HA3 -0.304 3.656 3.960 0.001 0.000 0.263 134 G C 0.605 175.471 174.900 -0.056 0.000 0.977 134 G CA 0.415 45.425 45.100 -0.150 0.000 0.659 134 G HN 0.563 nan 8.290 nan 0.000 0.533 135 V N -2.568 117.347 119.914 0.001 0.000 3.174 135 V HA 0.515 4.635 4.120 0.001 0.000 0.254 135 V C 1.071 177.196 176.094 0.053 0.000 1.120 135 V CA 0.524 62.861 62.300 0.061 0.000 1.114 135 V CB -0.010 31.910 31.823 0.162 0.000 0.756 135 V HN 0.300 nan 8.190 nan 0.000 0.467 136 I N 1.361 121.956 120.570 0.041 0.000 2.441 136 I HA 0.520 4.691 4.170 0.001 0.000 0.295 136 I C -0.116 176.006 176.117 0.009 0.000 0.994 136 I CA -0.573 60.751 61.300 0.039 0.000 1.144 136 I CB 1.535 39.571 38.000 0.061 0.000 1.314 136 I HN 0.296 nan 8.210 nan 0.000 0.445 137 E N 3.766 123.969 120.200 0.006 0.000 2.174 137 E HA 0.544 4.894 4.350 0.001 0.000 0.282 137 E C -0.475 176.127 176.600 0.003 0.000 0.992 137 E CA -0.650 55.748 56.400 -0.004 0.000 0.803 137 E CB 1.570 31.266 29.700 -0.007 0.000 1.090 137 E HN 0.746 nan 8.360 nan 0.000 0.396 138 A N 4.949 127.771 122.820 0.003 0.000 2.477 138 A HA 0.196 4.516 4.320 0.001 0.000 0.246 138 A C -0.379 177.209 177.584 0.006 0.000 1.078 138 A CA 0.111 52.155 52.037 0.011 0.000 0.770 138 A CB 0.334 19.343 19.000 0.015 0.000 1.011 138 A HN 0.600 nan 8.150 nan 0.000 0.494 139 K N 1.793 122.197 120.400 0.007 0.000 2.259 139 K HA 0.243 4.564 4.320 0.001 0.000 0.252 139 K C -1.087 175.517 176.600 0.006 0.000 0.936 139 K CA -0.928 55.362 56.287 0.004 0.000 0.810 139 K CB 1.792 34.293 32.500 0.002 0.000 1.143 139 K HN 0.770 nan 8.250 nan 0.000 0.427 140 D N 2.700 123.103 120.400 0.005 0.000 2.450 140 D HA -0.021 4.619 4.640 0.001 0.000 0.247 140 D C 0.085 176.388 176.300 0.005 0.000 1.162 140 D CA 0.294 54.297 54.000 0.006 0.000 0.879 140 D CB 0.741 41.544 40.800 0.005 0.000 1.163 140 D HN 0.421 nan 8.370 nan 0.000 0.472 141 L N 3.543 124.770 121.223 0.006 0.000 2.741 141 L HA 0.252 4.593 4.340 0.001 0.000 0.237 141 L C 1.800 178.674 176.870 0.007 0.000 1.178 141 L CA 0.134 54.977 54.840 0.006 0.000 0.973 141 L CB -0.036 42.026 42.059 0.006 0.000 1.255 141 L HN 0.784 nan 8.230 nan 0.000 0.498 142 G N 0.313 109.117 108.800 0.006 0.000 5.347 142 G HA2 -0.371 3.589 3.960 0.001 0.000 0.299 142 G HA3 -0.371 3.589 3.960 0.001 0.000 0.299 142 G C 0.515 175.418 174.900 0.006 0.000 1.492 142 G CA 0.252 45.355 45.100 0.006 0.000 0.991 142 G HN 0.382 nan 8.290 nan 0.000 0.749 143 T N -0.636 113.922 114.554 0.007 0.000 2.788 143 T HA 0.586 4.936 4.350 0.001 0.000 0.287 143 T C 0.064 174.768 174.700 0.007 0.000 1.007 143 T CA 0.963 63.068 62.100 0.007 0.000 1.005 143 T CB 1.663 70.536 68.868 0.009 0.000 1.012 143 T HN 0.961 nan 8.240 nan 0.000 0.530 144 T N 2.730 117.286 114.554 0.004 0.000 2.861 144 T HA 0.600 4.951 4.350 0.001 0.000 0.287 144 T C -2.646 172.053 174.700 -0.002 0.000 1.003 144 T CA -0.992 61.109 62.100 0.002 0.000 0.977 144 T CB 1.560 70.428 68.868 0.000 0.000 0.996 144 T HN 0.582 nan 8.240 nan 0.000 0.448 145 P HA 0.247 nan 4.420 nan 0.000 0.277 145 P C -0.137 177.145 177.300 -0.030 0.000 1.240 145 P CA -0.666 62.425 63.100 -0.015 0.000 0.798 145 P CB 0.542 32.231 31.700 -0.019 0.000 0.979 146 E N 1.531 121.707 120.200 -0.040 0.000 2.502 146 E HA 0.023 4.373 4.350 0.001 0.000 0.261 146 E C -0.431 176.111 176.600 -0.097 0.000 0.974 146 E CA -0.068 56.296 56.400 -0.059 0.000 0.936 146 E CB 0.258 29.920 29.700 -0.063 0.000 0.926 146 E HN 0.226 nan 8.360 nan 0.000 0.459 147 I N 5.022 125.540 120.570 -0.086 0.000 2.359 147 I HA 0.362 4.532 4.170 0.001 0.000 0.294 147 I C 0.474 176.518 176.117 -0.123 0.000 0.987 147 I CA -0.178 61.064 61.300 -0.097 0.000 1.225 147 I CB 1.128 39.098 38.000 -0.049 0.000 1.366 147 I HN 0.566 nan 8.210 nan 0.000 0.466 148 R N 3.174 123.564 120.500 -0.182 0.000 2.867 148 R HA 0.470 4.811 4.340 0.001 0.000 0.268 148 R C -1.232 175.056 176.300 -0.020 0.000 1.014 148 R CA -1.004 55.011 56.100 -0.142 0.000 0.946 148 R CB 2.042 32.155 30.300 -0.313 0.000 1.208 148 R HN 0.448 nan 8.270 nan 0.000 0.477 149 D N 1.675 122.116 120.400 0.069 0.000 2.225 149 D HA 0.147 4.787 4.640 0.001 0.000 0.248 149 D C -0.399 176.038 176.300 0.228 0.000 1.096 149 D CA -0.506 53.564 54.000 0.115 0.000 0.863 149 D CB 1.458 42.303 40.800 0.075 0.000 1.156 149 D HN 0.109 nan 8.370 nan 0.000 0.450 150 L N 1.995 123.352 121.223 0.224 0.000 2.485 150 L HA 0.012 4.352 4.340 0.001 0.000 0.275 150 L C 0.672 177.593 176.870 0.085 0.000 1.207 150 L CA 0.301 55.241 54.840 0.167 0.000 0.855 150 L CB 0.441 42.555 42.059 0.091 0.000 1.114 150 L HN 0.383 nan 8.230 nan 0.000 0.485 151 E N 6.336 126.564 120.200 0.047 0.000 1.932 151 E HA 0.210 4.560 4.350 0.001 0.000 0.259 151 E C -0.163 176.438 176.600 0.003 0.000 1.099 151 E CA -0.552 55.866 56.400 0.030 0.000 0.970 151 E CB 0.004 29.723 29.700 0.031 0.000 1.143 151 E HN 0.619 nan 8.360 nan 0.000 0.441 152 I N 0.363 120.934 120.570 0.002 0.000 2.836 152 I HA 0.395 4.565 4.170 0.001 0.000 0.285 152 I C 0.692 176.795 176.117 -0.022 0.000 1.174 152 I CA -0.422 60.868 61.300 -0.018 0.000 1.405 152 I CB 0.905 38.893 38.000 -0.019 0.000 1.385 152 I HN 0.316 nan 8.210 nan 0.000 0.594 153 G N 3.995 112.773 108.800 -0.037 0.000 2.543 153 G HA2 0.365 4.326 3.960 0.001 0.000 0.267 153 G HA3 0.365 4.326 3.960 0.001 0.000 0.267 153 G C -0.744 174.133 174.900 -0.038 0.000 1.406 153 G CA -0.791 44.291 45.100 -0.029 0.000 1.048 153 G HN 0.954 nan 8.290 nan 0.000 0.548 154 Q N -1.175 118.608 119.800 -0.028 0.000 2.340 154 Q HA 0.479 4.819 4.340 0.001 0.000 0.249 154 Q C -0.471 175.490 176.000 -0.064 0.000 0.957 154 Q CA -0.328 55.455 55.803 -0.033 0.000 0.882 154 Q CB 1.136 29.866 28.738 -0.013 0.000 1.235 154 Q HN 0.319 nan 8.270 nan 0.000 0.439 155 S N 1.599 117.253 115.700 -0.075 0.000 2.472 155 S HA 0.395 4.865 4.470 0.001 0.000 0.303 155 S C 0.038 174.586 174.600 -0.086 0.000 1.099 155 S CA -0.729 57.401 58.200 -0.117 0.000 1.077 155 S CB 1.270 64.386 63.200 -0.140 0.000 1.031 155 S HN 0.804 nan 8.310 nan 0.000 0.487 156 R N 2.440 122.881 120.500 -0.098 0.000 2.419 156 R HA 0.274 4.615 4.340 0.001 0.000 0.235 156 R C 0.624 176.887 176.300 -0.063 0.000 0.899 156 R CA 0.044 56.111 56.100 -0.056 0.000 1.048 156 R CB 0.168 30.456 30.300 -0.020 0.000 1.182 156 R HN 0.792 nan 8.270 nan 0.000 0.544 157 I N -0.730 119.770 120.570 -0.116 0.000 2.764 157 I HA 0.270 4.440 4.170 0.001 0.000 0.294 157 I C -0.196 175.891 176.117 -0.050 0.000 1.045 157 I CA -0.406 60.844 61.300 -0.084 0.000 1.340 157 I CB 0.824 38.739 38.000 -0.142 0.000 1.436 157 I HN -0.279 nan 8.210 nan 0.000 0.567 158 K N 5.378 125.769 120.400 -0.015 0.000 2.182 158 K HA 0.629 4.949 4.320 0.001 0.000 0.262 158 K C -1.377 175.229 176.600 0.010 0.000 0.957 158 K CA -0.704 55.580 56.287 -0.004 0.000 0.842 158 K CB 1.489 33.991 32.500 0.004 0.000 1.099 158 K HN 0.723 nan 8.250 nan 0.000 0.438 159 I N 3.161 123.737 120.570 0.010 0.000 2.439 159 I HA 0.197 4.368 4.170 0.001 0.000 0.285 159 I C -0.620 175.512 176.117 0.026 0.000 1.021 159 I CA -0.618 60.696 61.300 0.024 0.000 1.091 159 I CB 2.201 40.213 38.000 0.020 0.000 1.242 159 I HN 0.503 nan 8.210 nan 0.000 0.439 160 T N 5.579 120.155 114.554 0.036 0.000 2.855 160 T HA 0.449 4.800 4.350 0.001 0.000 0.281 160 T C -0.362 174.372 174.700 0.056 0.000 1.007 160 T CA -0.936 61.186 62.100 0.036 0.000 1.009 160 T CB 1.619 70.505 68.868 0.030 0.000 0.983 160 T HN 0.354 nan 8.240 nan 0.000 0.455 161 K N 2.150 122.583 120.400 0.055 0.000 2.206 161 K HA 0.371 4.691 4.320 0.001 0.000 0.264 161 K C -0.022 176.643 176.600 0.108 0.000 0.967 161 K CA -0.726 55.615 56.287 0.090 0.000 0.844 161 K CB 1.881 34.426 32.500 0.076 0.000 1.099 161 K HN 0.532 nan 8.250 nan 0.000 0.441 162 F N 0.000 119.957 119.950 0.012 0.000 2.286 162 F HA 0.000 4.527 4.527 0.001 0.000 0.279 162 F CA 0.000 58.006 58.000 0.010 0.000 1.383 162 F CB 0.000 39.007 39.000 0.011 0.000 1.145 162 F HN 0.000 nan 8.300 nan 0.000 0.574