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 2nuj_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPPYHTPLPA ETLRALSIPA PWTFGLADRV RFGELDAIGH VNHTAYLRWY DATA SEQUENCE ESFRLPFLKA RHVTDYGPTS PRLVLKQVHC TYLAEXGXGE DYVITGRVSN DATA SEQUENCE FRTTSFTXEF ACWRLGDAVE CTSEGSAVVV LLNRDGSGRY PIPEAGRASF DATA SEQUENCE VTEDGVLAA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.746 176.870 -0.206 0.000 1.165 3 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 3 L CB 0.000 41.945 42.059 -0.189 0.000 0.961 4 P HA 0.460 nan 4.420 nan 0.000 0.277 4 P C -2.757 174.315 177.300 -0.381 0.000 1.271 4 P CA -1.117 61.838 63.100 -0.242 0.000 0.795 4 P CB -0.171 31.415 31.700 -0.189 0.000 1.101 5 P HA 0.097 nan 4.420 nan 0.000 0.271 5 P C -0.703 176.397 177.300 -0.334 0.000 1.218 5 P CA 0.166 63.095 63.100 -0.285 0.000 0.780 5 P CB 0.175 31.802 31.700 -0.122 0.000 0.901 6 Y N -0.083 120.118 120.300 -0.164 0.000 2.300 6 Y HA 0.148 4.698 4.550 0.000 0.000 0.328 6 Y C 1.665 177.459 175.900 -0.177 0.000 1.270 6 Y CA 0.319 58.242 58.100 -0.295 0.000 1.352 6 Y CB 0.006 38.154 38.460 -0.520 0.000 1.286 6 Y HN 0.529 nan 8.280 nan 0.000 0.536 7 H N -0.975 118.179 119.070 0.141 0.000 2.820 7 H HA -0.155 4.401 4.556 0.000 0.000 0.295 7 H C -0.828 174.540 175.328 0.067 0.000 1.187 7 H CA 0.802 56.904 56.048 0.090 0.000 1.144 7 H CB -2.113 27.690 29.762 0.068 0.000 1.354 7 H HN 0.571 nan 8.280 nan 0.000 0.395 8 T N 1.161 115.795 114.554 0.134 0.000 2.937 8 T HA 0.345 4.695 4.350 0.000 0.000 0.297 8 T C -2.524 172.186 174.700 0.016 0.000 0.991 8 T CA -1.285 60.849 62.100 0.056 0.000 0.990 8 T CB 2.756 71.629 68.868 0.009 0.000 0.991 8 T HN -0.160 nan 8.240 nan 0.000 0.440 9 P HA 0.159 nan 4.420 nan 0.000 0.263 9 P C -0.811 176.352 177.300 -0.229 0.000 1.195 9 P CA -0.083 62.863 63.100 -0.256 0.000 0.762 9 P CB 0.290 31.683 31.700 -0.512 0.000 0.799 10 L N 6.537 127.663 121.223 -0.161 0.000 2.272 10 L HA 0.471 4.811 4.340 0.000 0.000 0.289 10 L C -1.899 174.917 176.870 -0.090 0.000 1.032 10 L CA -2.254 52.534 54.840 -0.086 0.000 0.810 10 L CB 1.585 43.642 42.059 -0.004 0.000 1.205 10 L HN 0.215 nan 8.230 nan 0.000 0.422 11 P HA 0.189 nan 4.420 nan 0.000 0.279 11 P C 0.313 177.623 177.300 0.016 0.000 1.276 11 P CA -0.511 62.567 63.100 -0.038 0.000 0.801 11 P CB 1.205 32.876 31.700 -0.049 0.000 1.127 12 A N 0.430 123.277 122.820 0.046 0.000 1.917 12 A HA -0.244 4.076 4.320 0.000 0.000 0.219 12 A C 1.979 179.574 177.584 0.017 0.000 1.182 12 A CA 2.029 54.099 52.037 0.055 0.000 0.633 12 A CB -1.466 17.572 19.000 0.063 0.000 0.819 12 A HN 0.538 nan 8.150 nan 0.000 0.448 13 E N -0.429 119.773 120.200 0.004 0.000 2.058 13 E HA -0.127 4.224 4.350 0.000 0.000 0.194 13 E C 2.122 178.708 176.600 -0.022 0.000 0.997 13 E CA 1.959 58.353 56.400 -0.010 0.000 0.801 13 E CB -0.760 28.933 29.700 -0.013 0.000 0.746 13 E HN 0.609 nan 8.360 nan 0.000 0.450 14 T N 0.838 115.375 114.554 -0.027 0.000 2.777 14 T HA -0.035 4.315 4.350 0.000 0.000 0.266 14 T C 1.902 176.572 174.700 -0.049 0.000 1.040 14 T CA 0.781 62.857 62.100 -0.041 0.000 1.141 14 T CB -0.248 68.592 68.868 -0.046 0.000 0.868 14 T HN 0.044 nan 8.240 nan 0.000 0.444 15 L N 0.608 121.807 121.223 -0.041 0.000 2.012 15 L HA -0.148 4.192 4.340 0.000 0.000 0.210 15 L C 2.994 179.805 176.870 -0.099 0.000 1.073 15 L CA 1.261 56.055 54.840 -0.076 0.000 0.748 15 L CB -0.563 41.474 42.059 -0.037 0.000 0.891 15 L HN 0.092 nan 8.230 nan 0.000 0.431 16 R N 0.294 120.758 120.500 -0.059 0.000 2.081 16 R HA -0.111 4.229 4.340 0.000 0.000 0.235 16 R C 2.299 178.565 176.300 -0.057 0.000 1.131 16 R CA 1.493 57.559 56.100 -0.056 0.000 0.960 16 R CB -1.097 29.186 30.300 -0.029 0.000 0.856 16 R HN 0.392 nan 8.270 nan 0.000 0.436 17 A N 1.028 123.819 122.820 -0.050 0.000 1.972 17 A HA -0.074 4.246 4.320 0.000 0.000 0.219 17 A C 2.108 179.660 177.584 -0.054 0.000 1.169 17 A CA 1.032 53.042 52.037 -0.045 0.000 0.635 17 A CB -0.430 18.546 19.000 -0.041 0.000 0.810 17 A HN 0.222 nan 8.150 nan 0.000 0.446 18 L N -0.408 120.771 121.223 -0.075 0.000 2.612 18 L HA 0.048 4.389 4.340 0.000 0.000 0.230 18 L C 0.669 177.478 176.870 -0.102 0.000 1.140 18 L CA 0.452 55.243 54.840 -0.082 0.000 0.896 18 L CB -0.159 41.842 42.059 -0.097 0.000 1.065 18 L HN 0.366 nan 8.230 nan 0.000 0.447 19 S N -0.421 115.217 115.700 -0.103 0.000 3.382 19 S HA -0.171 4.299 4.470 0.000 0.000 0.293 19 S C 0.362 174.820 174.600 -0.236 0.000 1.262 19 S CA 0.449 58.583 58.200 -0.110 0.000 0.969 19 S CB -1.899 61.271 63.200 -0.051 0.000 1.136 19 S HN 0.350 nan 8.310 nan 0.000 0.635 20 I N 3.443 123.800 120.570 -0.355 0.000 2.312 20 I HA 0.288 4.458 4.170 0.000 0.000 0.291 20 I C -1.544 174.384 176.117 -0.315 0.000 1.031 20 I CA -2.057 58.834 61.300 -0.682 0.000 1.293 20 I CB 0.891 38.368 38.000 -0.872 0.000 1.403 20 I HN -0.016 nan 8.210 nan 0.000 0.484 21 P HA 0.244 nan 4.420 nan 0.000 0.279 21 P C -0.573 176.793 177.300 0.110 0.000 1.276 21 P CA -0.510 62.593 63.100 0.005 0.000 0.801 21 P CB 0.847 32.587 31.700 0.067 0.000 1.127 22 A N 1.815 124.661 122.820 0.045 0.000 2.507 22 A HA 0.227 4.547 4.320 0.000 0.000 0.235 22 A C -1.170 176.347 177.584 -0.112 0.000 1.070 22 A CA -0.607 51.420 52.037 -0.015 0.000 0.768 22 A CB -1.264 17.721 19.000 -0.025 0.000 1.011 22 A HN 0.503 nan 8.150 nan 0.000 0.502 23 P HA 0.040 nan 4.420 nan 0.000 0.255 23 P C -0.695 176.432 177.300 -0.287 0.000 1.301 23 P CA -0.004 62.893 63.100 -0.339 0.000 0.817 23 P CB -0.117 31.324 31.700 -0.432 0.000 1.259 24 W N 1.373 122.705 121.300 0.053 0.000 2.253 24 W HA 0.243 4.903 4.660 0.000 0.000 0.322 24 W C 1.460 178.035 176.519 0.093 0.000 1.342 24 W CA 0.137 57.528 57.345 0.078 0.000 1.218 24 W CB 0.491 29.994 29.460 0.071 0.000 1.205 24 W HN -0.055 nan 8.180 nan 0.000 0.551 25 T N -0.940 113.858 114.554 0.407 0.000 3.016 25 T HA 0.211 4.561 4.350 0.000 0.000 0.271 25 T C -0.648 174.304 174.700 0.419 0.000 0.968 25 T CA -0.049 62.245 62.100 0.323 0.000 0.891 25 T CB -0.033 68.998 68.868 0.272 0.000 1.149 25 T HN 0.135 nan 8.240 nan 0.000 0.524 26 F N 1.482 121.659 119.950 0.378 0.000 2.653 26 F HA 0.733 5.260 4.527 0.000 0.000 0.327 26 F C -0.275 175.830 175.800 0.507 0.000 1.195 26 F CA -1.190 57.073 58.000 0.439 0.000 0.993 26 F CB 1.499 40.869 39.000 0.616 0.000 1.259 26 F HN 0.242 nan 8.300 nan 0.000 0.478 27 G N 5.248 114.444 108.800 0.659 0.000 2.569 27 G HA2 0.744 4.704 3.960 0.000 0.000 0.300 27 G HA3 0.744 4.704 3.960 0.000 0.000 0.300 27 G C -2.149 173.083 174.900 0.553 0.000 1.269 27 G CA -0.887 44.568 45.100 0.591 0.000 0.959 27 G HN 0.628 nan 8.290 nan 0.000 0.478 28 L N 0.360 121.903 121.223 0.532 0.000 2.431 28 L HA 0.699 5.039 4.340 0.000 0.000 0.266 28 L C 0.158 177.156 176.870 0.214 0.000 0.978 28 L CA -0.982 54.075 54.840 0.361 0.000 0.822 28 L CB 2.348 44.674 42.059 0.446 0.000 1.310 28 L HN 0.705 nan 8.230 nan 0.000 0.409 29 A N 1.518 124.378 122.820 0.067 0.000 2.312 29 A HA 0.801 5.121 4.320 0.000 0.000 0.328 29 A C -1.098 176.405 177.584 -0.136 0.000 1.158 29 A CA -0.202 51.789 52.037 -0.076 0.000 0.821 29 A CB 1.449 20.361 19.000 -0.147 0.000 1.170 29 A HN 0.709 nan 8.150 nan 0.000 0.490 30 D N -0.505 119.596 120.400 -0.499 0.000 2.768 30 D HA 0.515 5.155 4.640 0.000 0.000 0.327 30 D C -1.201 174.520 176.300 -0.965 0.000 1.302 30 D CA -0.440 53.156 54.000 -0.673 0.000 0.897 30 D CB 1.453 41.919 40.800 -0.556 0.000 1.420 30 D HN 0.544 nan 8.370 nan 0.000 0.494 31 R N 0.911 120.993 120.500 -0.696 0.000 2.533 31 R HA 0.488 4.828 4.340 0.000 0.000 0.288 31 R C -1.042 175.195 176.300 -0.105 0.000 1.039 31 R CA -0.676 55.200 56.100 -0.373 0.000 0.909 31 R CB 1.534 31.639 30.300 -0.325 0.000 1.195 31 R HN 0.222 nan 8.270 nan 0.000 0.438 32 V N 4.718 124.696 119.914 0.107 0.000 2.681 32 V HA -0.057 4.063 4.120 0.000 0.000 0.306 32 V C 0.643 176.806 176.094 0.116 0.000 1.077 32 V CA 0.812 63.221 62.300 0.182 0.000 1.224 32 V CB 0.126 32.068 31.823 0.198 0.000 0.879 32 V HN 0.703 nan 8.190 nan 0.000 0.494 33 R N 2.968 123.551 120.500 0.139 0.000 2.598 33 R HA 0.331 4.671 4.340 0.000 0.000 0.279 33 R C 0.791 177.170 176.300 0.132 0.000 0.984 33 R CA -0.704 55.470 56.100 0.124 0.000 0.999 33 R CB 0.766 31.134 30.300 0.115 0.000 1.114 33 R HN 0.656 nan 8.270 nan 0.000 0.493 34 F N 1.797 121.764 119.950 0.028 0.000 2.120 34 F HA -0.144 4.383 4.527 0.000 0.000 0.300 34 F C 1.922 177.732 175.800 0.016 0.000 1.095 34 F CA 2.330 60.341 58.000 0.019 0.000 1.249 34 F CB -0.369 38.636 39.000 0.008 0.000 0.995 34 F HN 0.726 nan 8.300 nan 0.000 0.480 35 G N -0.679 108.140 108.800 0.032 0.000 2.586 35 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 35 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 35 G C 1.309 176.136 174.900 -0.122 0.000 1.128 35 G CA 0.677 45.738 45.100 -0.066 0.000 0.774 35 G HN 0.521 nan 8.290 nan 0.000 0.543 36 E N -0.583 119.559 120.200 -0.097 0.000 2.474 36 E HA 0.193 4.543 4.350 0.000 0.000 0.194 36 E C 0.334 176.843 176.600 -0.152 0.000 1.041 36 E CA -0.347 55.993 56.400 -0.099 0.000 0.874 36 E CB 0.265 29.967 29.700 0.003 0.000 0.914 36 E HN 0.339 nan 8.360 nan 0.000 0.498 37 L N 2.700 123.787 121.223 -0.226 0.000 2.326 37 L HA 0.143 4.483 4.340 0.000 0.000 0.278 37 L C 0.463 177.196 176.870 -0.229 0.000 1.092 37 L CA -0.848 53.858 54.840 -0.223 0.000 0.810 37 L CB 0.421 42.297 42.059 -0.305 0.000 1.153 37 L HN 0.065 nan 8.230 nan 0.000 0.439 38 D N 2.324 122.636 120.400 -0.147 0.000 2.478 38 D HA 0.169 4.809 4.640 0.000 0.000 0.274 38 D C 0.928 177.148 176.300 -0.132 0.000 1.234 38 D CA -0.327 53.601 54.000 -0.121 0.000 1.069 38 D CB 0.844 41.604 40.800 -0.067 0.000 1.113 38 D HN 0.473 nan 8.370 nan 0.000 0.571 39 A N -0.589 122.171 122.820 -0.100 0.000 2.178 39 A HA -0.005 4.315 4.320 0.000 0.000 0.218 39 A C 1.897 179.420 177.584 -0.102 0.000 1.157 39 A CA 1.307 53.292 52.037 -0.088 0.000 0.689 39 A CB -1.110 17.853 19.000 -0.061 0.000 0.787 39 A HN 0.604 nan 8.150 nan 0.000 0.465 40 I N -6.465 114.018 120.570 -0.144 0.000 4.009 40 I HA 0.569 4.739 4.170 0.000 0.000 0.331 40 I C 0.889 176.799 176.117 -0.345 0.000 1.462 40 I CA 0.346 61.521 61.300 -0.208 0.000 1.117 40 I CB 0.236 38.111 38.000 -0.210 0.000 1.091 40 I HN 0.231 nan 8.210 nan 0.000 0.410 41 G N 1.192 109.830 108.800 -0.270 0.000 2.144 41 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 41 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 41 G C -0.182 174.602 174.900 -0.194 0.000 0.988 41 G CA 0.077 45.044 45.100 -0.223 0.000 0.659 41 G HN 0.700 nan 8.290 nan 0.000 0.522 42 H N -0.910 118.137 119.070 -0.038 0.000 2.502 42 H HA 0.546 5.102 4.556 0.000 0.000 0.338 42 H C 0.491 175.794 175.328 -0.042 0.000 1.155 42 H CA -1.095 54.942 56.048 -0.019 0.000 1.237 42 H CB 1.950 31.707 29.762 -0.009 0.000 1.534 42 H HN 0.094 nan 8.280 nan 0.000 0.523 43 V N 3.013 122.999 119.914 0.119 0.000 2.557 43 V HA -0.140 3.980 4.120 0.000 0.000 0.301 43 V C 0.451 176.533 176.094 -0.019 0.000 1.026 43 V CA 0.064 62.350 62.300 -0.022 0.000 1.137 43 V CB -0.612 31.132 31.823 -0.133 0.000 0.917 43 V HN 0.841 nan 8.190 nan 0.000 0.484 44 N N 4.161 122.792 118.700 -0.114 0.000 2.444 44 N HA 0.029 4.769 4.740 0.000 0.000 0.255 44 N C 1.276 176.732 175.510 -0.089 0.000 1.255 44 N CA 0.013 53.008 53.050 -0.091 0.000 0.933 44 N CB 0.278 38.689 38.487 -0.126 0.000 1.143 44 N HN 0.782 nan 8.380 nan 0.000 0.453 45 H N -0.656 118.305 119.070 -0.182 0.000 2.491 45 H HA -0.091 4.466 4.556 0.000 0.000 0.290 45 H C 1.023 176.334 175.328 -0.028 0.000 1.050 45 H CA 1.796 57.706 56.048 -0.229 0.000 1.309 45 H CB -0.692 28.736 29.762 -0.557 0.000 1.392 45 H HN 0.767 nan 8.280 nan 0.000 0.554 46 T N -2.262 111.903 114.554 -0.649 0.000 3.043 46 T HA 0.288 4.638 4.350 0.000 0.000 0.263 46 T C 2.296 176.709 174.700 -0.479 0.000 1.094 46 T CA 0.681 62.450 62.100 -0.551 0.000 1.127 46 T CB -0.373 68.173 68.868 -0.537 0.000 0.905 46 T HN 0.416 nan 8.240 nan 0.000 0.490 47 A N 1.187 123.659 122.820 -0.579 0.000 1.892 47 A HA -0.064 4.256 4.320 0.000 0.000 0.218 47 A C 2.065 178.720 177.584 -1.549 0.000 1.188 47 A CA 1.707 53.169 52.037 -0.958 0.000 0.631 47 A CB -1.403 16.973 19.000 -1.039 0.000 0.822 47 A HN 0.614 nan 8.150 nan 0.000 0.447 48 Y N -0.042 119.442 120.300 -1.361 0.000 2.151 48 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 48 Y C 2.250 177.431 175.900 -1.199 0.000 1.166 48 Y CA 1.655 58.961 58.100 -1.323 0.000 1.163 48 Y CB -0.645 37.333 38.460 -0.805 0.000 0.974 48 Y HN 0.201 nan 8.280 nan 0.000 0.511 49 L N -0.838 120.032 121.223 -0.589 0.000 2.083 49 L HA -0.207 4.133 4.340 0.000 0.000 0.209 49 L C 2.564 179.239 176.870 -0.325 0.000 1.083 49 L CA 0.979 55.581 54.840 -0.397 0.000 0.752 49 L CB -0.393 41.537 42.059 -0.216 0.000 0.899 49 L HN 0.109 nan 8.230 nan 0.000 0.433 50 R N -0.472 119.817 120.500 -0.351 0.000 2.081 50 R HA -0.166 4.174 4.340 0.000 0.000 0.235 50 R C 1.969 178.268 176.300 -0.002 0.000 1.131 50 R CA 1.228 57.225 56.100 -0.171 0.000 0.960 50 R CB -0.725 29.476 30.300 -0.166 0.000 0.856 50 R HN 0.417 nan 8.270 nan 0.000 0.436 51 W N 0.364 121.525 121.300 -0.231 0.000 2.338 51 W HA -0.151 4.509 4.660 -0.000 0.000 0.304 51 W C 2.093 178.618 176.519 0.011 0.000 1.212 51 W CA 0.375 57.649 57.345 -0.118 0.000 1.264 51 W CB -1.299 28.011 29.460 -0.249 0.000 1.142 51 W HN 0.121 nan 8.180 nan 0.000 0.512 52 Y N 0.271 120.557 120.300 -0.023 0.000 2.242 52 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 52 Y C 2.439 178.176 175.900 -0.272 0.000 1.137 52 Y CA 1.076 58.909 58.100 -0.446 0.000 1.181 52 Y CB -1.492 36.345 38.460 -1.039 0.000 0.989 52 Y HN 0.160 nan 8.280 nan 0.000 0.527 53 E N -0.108 120.097 120.200 0.008 0.000 2.072 53 E HA -0.156 4.194 4.350 0.000 0.000 0.191 53 E C 2.108 178.795 176.600 0.145 0.000 0.985 53 E CA 1.376 57.814 56.400 0.062 0.000 0.801 53 E CB -0.007 29.706 29.700 0.021 0.000 0.750 53 E HN 0.315 nan 8.360 nan 0.000 0.452 54 S N 0.239 116.042 115.700 0.171 0.000 2.382 54 S HA -0.145 4.325 4.470 0.000 0.000 0.228 54 S C 1.450 176.192 174.600 0.237 0.000 1.027 54 S CA 1.118 59.429 58.200 0.184 0.000 0.991 54 S CB -0.440 62.883 63.200 0.205 0.000 0.823 54 S HN 0.399 nan 8.310 nan 0.000 0.469 55 F N 2.722 122.787 119.950 0.192 0.000 2.102 55 F HA -0.112 4.415 4.527 0.000 0.000 0.298 55 F C 2.302 178.237 175.800 0.225 0.000 1.105 55 F CA 1.410 59.548 58.000 0.229 0.000 1.239 55 F CB -0.267 38.899 39.000 0.277 0.000 0.991 55 F HN 0.001 nan 8.300 nan 0.000 0.474 56 R N 0.349 121.118 120.500 0.449 0.000 2.113 56 R HA -0.227 4.113 4.340 0.000 0.000 0.244 56 R C 2.274 178.758 176.300 0.306 0.000 1.142 56 R CA 2.111 58.460 56.100 0.415 0.000 0.953 56 R CB -0.981 29.568 30.300 0.415 0.000 0.860 56 R HN 0.393 nan 8.270 nan 0.000 0.438 57 L N 0.563 121.916 121.223 0.217 0.000 1.956 57 L HA -0.190 4.150 4.340 0.000 0.000 0.216 57 L C -0.477 176.517 176.870 0.207 0.000 1.073 57 L CA 1.687 56.638 54.840 0.186 0.000 0.762 57 L CB -1.642 40.410 42.059 -0.011 0.000 0.889 57 L HN 0.224 nan 8.230 nan 0.000 0.433 58 P HA -0.222 nan 4.420 nan 0.000 0.217 58 P C 1.713 179.039 177.300 0.044 0.000 1.151 58 P CA 1.442 64.597 63.100 0.092 0.000 0.828 58 P CB -0.167 31.580 31.700 0.078 0.000 0.788 59 F N 1.183 120.947 119.950 -0.310 0.000 2.095 59 F HA -0.167 4.360 4.527 0.000 0.000 0.298 59 F C 2.178 177.879 175.800 -0.164 0.000 1.104 59 F CA 1.536 59.224 58.000 -0.520 0.000 1.232 59 F CB -0.882 37.674 39.000 -0.741 0.000 0.987 59 F HN -0.297 nan 8.300 nan 0.000 0.475 60 L N 0.046 121.346 121.223 0.128 0.000 2.217 60 L HA -0.163 4.177 4.340 0.000 0.000 0.211 60 L C 2.454 179.266 176.870 -0.098 0.000 1.107 60 L CA 1.287 56.164 54.840 0.062 0.000 0.783 60 L CB -0.614 41.597 42.059 0.253 0.000 0.919 60 L HN 0.153 nan 8.230 nan 0.000 0.442 61 K N 0.578 120.959 120.400 -0.031 0.000 2.062 61 K HA -0.112 4.208 4.320 0.000 0.000 0.205 61 K C 2.163 178.619 176.600 -0.240 0.000 1.051 61 K CA 1.132 57.364 56.287 -0.091 0.000 0.941 61 K CB -0.036 32.517 32.500 0.088 0.000 0.719 61 K HN 0.217 nan 8.250 nan 0.000 0.440 62 A N 1.249 123.936 122.820 -0.222 0.000 1.972 62 A HA -0.091 4.230 4.320 0.000 0.000 0.219 62 A C 1.786 179.044 177.584 -0.544 0.000 1.169 62 A CA 1.051 52.915 52.037 -0.287 0.000 0.635 62 A CB -0.264 18.733 19.000 -0.005 0.000 0.810 62 A HN 0.194 nan 8.150 nan 0.000 0.446 63 R N -1.256 118.924 120.500 -0.534 0.000 2.310 63 R HA 0.096 4.436 4.340 0.000 0.000 0.202 63 R C -0.438 175.649 176.300 -0.355 0.000 0.933 63 R CA 0.517 56.345 56.100 -0.454 0.000 1.054 63 R CB -0.656 29.373 30.300 -0.452 0.000 0.985 63 R HN 0.807 nan 8.270 nan 0.000 0.489 64 H N -2.608 116.328 119.070 -0.224 0.000 2.936 64 H HA -0.115 4.441 4.556 0.000 0.000 0.276 64 H C 1.059 176.243 175.328 -0.240 0.000 1.216 64 H CA 0.423 56.348 56.048 -0.205 0.000 1.132 64 H CB -1.923 27.720 29.762 -0.198 0.000 1.303 64 H HN -0.043 nan 8.280 nan 0.000 0.370 65 V N -1.252 118.549 119.914 -0.188 0.000 2.535 65 V HA 0.001 4.121 4.120 0.000 0.000 0.246 65 V C 1.394 177.400 176.094 -0.146 0.000 1.045 65 V CA 2.000 64.200 62.300 -0.167 0.000 1.058 65 V CB 0.812 32.563 31.823 -0.120 0.000 0.689 65 V HN 0.594 nan 8.190 nan 0.000 0.461 66 T N -0.548 113.870 114.554 -0.227 0.000 2.889 66 T HA 0.356 4.706 4.350 0.000 0.000 0.315 66 T C -0.929 173.548 174.700 -0.373 0.000 1.291 66 T CA -0.010 61.879 62.100 -0.351 0.000 1.028 66 T CB 1.867 70.374 68.868 -0.603 0.000 1.235 66 T HN 0.419 nan 8.240 nan 0.000 0.491 67 D N 1.049 121.281 120.400 -0.279 0.000 2.431 67 D HA 0.138 4.778 4.640 0.000 0.000 0.213 67 D C 0.292 176.574 176.300 -0.030 0.000 1.130 67 D CA -0.145 53.781 54.000 -0.124 0.000 0.834 67 D CB -0.434 40.353 40.800 -0.021 0.000 0.985 67 D HN 0.630 nan 8.370 nan 0.000 0.504 68 Y N -0.650 119.654 120.300 0.007 0.000 4.604 68 Y HA -0.193 4.357 4.550 0.000 0.000 0.230 68 Y C 1.407 177.312 175.900 0.009 0.000 1.066 68 Y CA 0.380 58.484 58.100 0.007 0.000 1.990 68 Y CB -1.759 36.709 38.460 0.012 0.000 1.619 68 Y HN 0.307 nan 8.280 nan 0.000 0.649 69 G N -0.040 108.806 108.800 0.078 0.000 2.509 69 G HA2 0.425 4.385 3.960 0.000 0.000 0.269 69 G HA3 0.425 4.385 3.960 0.000 0.000 0.269 69 G C -1.063 173.867 174.900 0.051 0.000 1.416 69 G CA -0.017 45.123 45.100 0.066 0.000 1.052 69 G HN 0.079 nan 8.290 nan 0.000 0.542 70 P HA 0.003 nan 4.420 nan 0.000 0.222 70 P C 1.477 178.810 177.300 0.054 0.000 1.157 70 P CA 1.678 64.806 63.100 0.047 0.000 0.816 70 P CB 0.140 31.865 31.700 0.042 0.000 0.813 71 T N -2.629 111.961 114.554 0.060 0.000 3.235 71 T HA 0.168 4.518 4.350 0.000 0.000 0.251 71 T C 0.674 175.444 174.700 0.116 0.000 1.060 71 T CA -0.339 61.818 62.100 0.095 0.000 0.949 71 T CB -1.006 67.913 68.868 0.085 0.000 1.020 71 T HN 0.122 nan 8.240 nan 0.000 0.564 72 S N 1.984 117.703 115.700 0.032 0.000 2.632 72 S HA 0.568 5.038 4.470 0.000 0.000 0.271 72 S C -2.642 171.814 174.600 -0.239 0.000 1.260 72 S CA -1.454 56.702 58.200 -0.074 0.000 1.010 72 S CB 0.986 64.114 63.200 -0.121 0.000 0.965 72 S HN 0.255 nan 8.310 nan 0.000 0.534 73 P HA 0.202 nan 4.420 nan 0.000 0.272 73 P C -0.755 176.352 177.300 -0.320 0.000 1.223 73 P CA -0.489 62.089 63.100 -0.871 0.000 0.784 73 P CB 0.469 31.428 31.700 -1.235 0.000 0.923 74 R N 2.466 122.860 120.500 -0.176 0.000 2.298 74 R HA 0.322 4.662 4.340 0.000 0.000 0.310 74 R C -0.340 175.941 176.300 -0.031 0.000 1.068 74 R CA -0.365 55.704 56.100 -0.052 0.000 0.957 74 R CB -0.261 30.036 30.300 -0.004 0.000 1.003 74 R HN 0.455 nan 8.270 nan 0.000 0.454 75 L N 5.196 126.436 121.223 0.028 0.000 2.276 75 L HA 0.410 4.750 4.340 0.000 0.000 0.286 75 L C -0.704 176.197 176.870 0.052 0.000 1.061 75 L CA -0.872 54.004 54.840 0.060 0.000 0.807 75 L CB 1.642 43.785 42.059 0.141 0.000 1.177 75 L HN 0.385 nan 8.230 nan 0.000 0.429 76 V N 4.423 124.351 119.914 0.023 0.000 2.531 76 V HA 0.296 4.416 4.120 0.000 0.000 0.301 76 V C -0.204 175.886 176.094 -0.008 0.000 1.034 76 V CA -0.644 61.665 62.300 0.015 0.000 0.865 76 V CB 2.249 34.081 31.823 0.014 0.000 0.995 76 V HN 0.426 nan 8.190 nan 0.000 0.424 77 L N 5.860 127.086 121.223 0.004 0.000 2.360 77 L HA 0.431 4.771 4.340 0.000 0.000 0.276 77 L C 1.106 177.974 176.870 -0.004 0.000 1.121 77 L CA 0.594 55.432 54.840 -0.003 0.000 0.845 77 L CB 0.775 42.844 42.059 0.017 0.000 1.143 77 L HN 0.493 nan 8.230 nan 0.000 0.452 78 K N 2.749 123.140 120.400 -0.014 0.000 2.308 78 K HA 0.196 4.516 4.320 0.000 0.000 0.197 78 K C -0.072 176.533 176.600 0.008 0.000 1.049 78 K CA 0.489 56.773 56.287 -0.004 0.000 0.991 78 K CB 0.226 32.719 32.500 -0.013 0.000 0.836 78 K HN 0.749 nan 8.250 nan 0.000 0.500 79 Q N 0.015 119.824 119.800 0.015 0.000 2.479 79 Q HA 0.360 4.700 4.340 0.000 0.000 0.276 79 Q C -1.707 174.326 176.000 0.056 0.000 0.989 79 Q CA -0.573 55.250 55.803 0.033 0.000 0.864 79 Q CB 1.950 30.706 28.738 0.029 0.000 1.444 79 Q HN -0.092 nan 8.270 nan 0.000 0.388 80 V N -0.494 119.463 119.914 0.071 0.000 3.130 80 V HA 0.786 4.906 4.120 0.000 0.000 0.310 80 V C -1.232 174.949 176.094 0.144 0.000 1.158 80 V CA -0.574 61.786 62.300 0.101 0.000 1.029 80 V CB 2.038 33.899 31.823 0.065 0.000 1.057 80 V HN 0.956 nan 8.190 nan 0.000 0.436 81 H N 1.090 120.185 119.070 0.042 0.000 2.930 81 H HA 0.772 5.328 4.556 0.000 0.000 0.371 81 H C -1.950 173.378 175.328 0.001 0.000 1.169 81 H CA -0.513 55.545 56.048 0.017 0.000 1.157 81 H CB 1.750 31.513 29.762 0.003 0.000 1.789 81 H HN 1.071 nan 8.280 nan 0.000 0.547 82 C N 3.688 122.700 119.300 -0.479 0.000 2.782 82 C HA 0.600 5.060 4.460 0.000 0.000 0.328 82 C C -0.416 174.157 174.990 -0.696 0.000 1.145 82 C CA 0.247 58.879 59.018 -0.644 0.000 1.358 82 C CB 1.015 28.497 27.740 -0.430 0.000 1.841 82 C HN 1.038 nan 8.230 nan 0.000 0.477 83 T N 1.861 115.956 114.554 -0.765 0.000 2.912 83 T HA 0.739 5.089 4.350 0.000 0.000 0.288 83 T C -1.385 172.776 174.700 -0.899 0.000 1.030 83 T CA -0.393 61.353 62.100 -0.591 0.000 1.020 83 T CB 1.347 70.079 68.868 -0.228 0.000 1.056 83 T HN 0.602 nan 8.240 nan 0.000 0.480 84 Y N 1.725 121.879 120.300 -0.244 0.000 2.363 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.325 84 Y C 0.672 176.442 175.900 -0.217 0.000 0.984 84 Y CA -1.119 56.779 58.100 -0.336 0.000 1.248 84 Y CB 1.218 39.472 38.460 -0.344 0.000 1.116 84 Y HN 0.499 nan 8.280 nan 0.000 0.470 85 L N 1.699 122.851 121.223 -0.118 0.000 2.357 85 L HA 0.548 4.888 4.340 0.000 0.000 0.211 85 L C 0.796 177.636 176.870 -0.050 0.000 1.075 85 L CA 0.181 54.974 54.840 -0.079 0.000 0.830 85 L CB 0.345 42.344 42.059 -0.101 0.000 0.996 85 L HN 0.603 nan 8.230 nan 0.000 0.467 86 A N -0.263 122.531 122.820 -0.043 0.000 2.520 86 A HA 0.532 4.852 4.320 0.000 0.000 0.298 86 A C -0.762 176.818 177.584 -0.007 0.000 1.051 86 A CA -0.606 51.418 52.037 -0.022 0.000 0.690 86 A CB 1.237 20.239 19.000 0.003 0.000 1.281 86 A HN 0.054 nan 8.150 nan 0.000 0.402 92 E N 1.621 121.885 120.200 0.107 0.000 2.360 92 E HA 0.265 4.615 4.350 0.000 0.000 0.269 92 E C -0.718 175.960 176.600 0.128 0.000 1.022 92 E CA -0.156 56.318 56.400 0.123 0.000 0.887 92 E CB 1.048 30.838 29.700 0.151 0.000 0.990 92 E HN 0.167 nan 8.360 nan 0.000 0.426 93 D N 2.069 122.527 120.400 0.096 0.000 2.255 93 D HA 0.227 4.867 4.640 0.000 0.000 0.249 93 D C -0.616 175.739 176.300 0.092 0.000 1.078 93 D CA 0.133 54.154 54.000 0.035 0.000 0.896 93 D CB 0.875 41.709 40.800 0.057 0.000 1.194 93 D HN 0.334 nan 8.370 nan 0.000 0.429 94 Y N -1.985 118.300 120.300 -0.023 0.000 2.625 94 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 94 Y C -1.497 174.406 175.900 0.006 0.000 1.123 94 Y CA -1.234 56.855 58.100 -0.018 0.000 1.046 94 Y CB 0.858 39.251 38.460 -0.111 0.000 1.299 94 Y HN 0.056 nan 8.280 nan 0.000 0.464 95 V N 3.893 123.988 119.914 0.302 0.000 2.540 95 V HA 0.410 4.530 4.120 0.000 0.000 0.302 95 V C -0.608 175.732 176.094 0.409 0.000 1.035 95 V CA -0.765 61.696 62.300 0.268 0.000 0.873 95 V CB 1.643 33.574 31.823 0.180 0.000 0.992 95 V HN 0.588 nan 8.190 nan 0.000 0.428 96 I N 4.446 125.244 120.570 0.379 0.000 2.331 96 I HA 0.436 4.606 4.170 0.000 0.000 0.292 96 I C 0.535 176.731 176.117 0.131 0.000 0.998 96 I CA 0.023 61.507 61.300 0.307 0.000 1.267 96 I CB 1.644 39.899 38.000 0.424 0.000 1.386 96 I HN 0.762 nan 8.210 nan 0.000 0.476 97 T N 2.234 116.683 114.554 -0.174 0.000 2.856 97 T HA 0.875 5.226 4.350 0.000 0.000 0.283 97 T C -0.093 174.111 174.700 -0.827 0.000 1.008 97 T CA -0.841 61.019 62.100 -0.400 0.000 0.997 97 T CB 2.270 70.798 68.868 -0.567 0.000 0.992 97 T HN 0.842 nan 8.240 nan 0.000 0.454 98 G N 1.599 109.904 108.800 -0.825 0.000 2.706 98 G HA2 0.731 4.691 3.960 0.000 0.000 0.297 98 G HA3 0.731 4.691 3.960 0.000 0.000 0.297 98 G C -1.382 173.295 174.900 -0.373 0.000 1.403 98 G CA -1.337 43.240 45.100 -0.871 0.000 0.954 98 G HN 1.024 nan 8.290 nan 0.000 0.500 99 R N -0.186 120.070 120.500 -0.406 0.000 2.643 99 R HA 0.646 4.986 4.340 0.000 0.000 0.269 99 R C -1.708 174.414 176.300 -0.296 0.000 1.037 99 R CA -0.854 55.110 56.100 -0.225 0.000 0.894 99 R CB 1.599 31.840 30.300 -0.099 0.000 1.238 99 R HN 0.351 nan 8.270 nan 0.000 0.459 100 V N 2.834 122.657 119.914 -0.152 0.000 2.488 100 V HA 0.098 4.218 4.120 0.000 0.000 0.277 100 V C 1.178 177.183 176.094 -0.147 0.000 1.046 100 V CA 0.589 62.742 62.300 -0.244 0.000 0.986 100 V CB 1.324 32.740 31.823 -0.678 0.000 0.989 100 V HN 1.037 nan 8.190 nan 0.000 0.475 101 S N 3.116 118.754 115.700 -0.103 0.000 2.502 101 S HA 0.174 4.644 4.470 0.000 0.000 0.215 101 S C 0.562 175.161 174.600 -0.001 0.000 1.009 101 S CA -0.124 58.035 58.200 -0.070 0.000 0.908 101 S CB 0.093 63.237 63.200 -0.092 0.000 0.801 101 S HN 0.777 nan 8.310 nan 0.000 0.505 102 N N -0.269 118.465 118.700 0.057 0.000 2.815 102 N HA 0.374 5.114 4.740 0.000 0.000 0.253 102 N C -2.183 173.473 175.510 0.244 0.000 1.202 102 N CA -0.511 52.590 53.050 0.086 0.000 0.925 102 N CB 1.853 40.352 38.487 0.021 0.000 1.622 102 N HN 0.262 nan 8.380 nan 0.000 0.497 103 F N 0.137 120.147 119.950 0.101 0.000 2.601 103 F HA 0.693 5.220 4.527 0.000 0.000 0.309 103 F C -0.543 175.362 175.800 0.174 0.000 1.089 103 F CA -0.790 57.333 58.000 0.204 0.000 0.940 103 F CB 1.158 40.351 39.000 0.321 0.000 1.273 103 F HN 0.314 nan 8.300 nan 0.000 0.450 104 R N 0.336 121.032 120.500 0.328 0.000 3.151 104 R HA 0.533 4.873 4.340 0.000 0.000 0.231 104 R C 0.623 177.103 176.300 0.301 0.000 1.511 104 R CA -0.539 55.676 56.100 0.191 0.000 1.047 104 R CB 0.860 31.238 30.300 0.131 0.000 1.565 104 R HN 0.814 nan 8.270 nan 0.000 0.513 105 T N 0.518 115.193 114.554 0.202 0.000 2.737 105 T HA -0.135 4.215 4.350 0.000 0.000 0.265 105 T C 1.392 176.228 174.700 0.228 0.000 1.038 105 T CA 2.109 64.328 62.100 0.198 0.000 1.144 105 T CB -0.174 68.769 68.868 0.125 0.000 0.866 105 T HN 0.784 nan 8.240 nan 0.000 0.434 106 T N -0.816 113.866 114.554 0.213 0.000 3.200 106 T HA 0.480 4.830 4.350 0.000 0.000 0.284 106 T C 0.140 174.972 174.700 0.221 0.000 1.009 106 T CA -0.147 62.085 62.100 0.220 0.000 0.907 106 T CB 0.073 69.039 68.868 0.163 0.000 1.120 106 T HN 0.377 nan 8.240 nan 0.000 0.534 107 S N 0.705 116.565 115.700 0.267 0.000 2.588 107 S HA 0.845 5.315 4.470 0.000 0.000 0.269 107 S C -1.348 173.467 174.600 0.358 0.000 1.157 107 S CA -1.073 57.243 58.200 0.193 0.000 0.824 107 S CB 1.588 64.831 63.200 0.071 0.000 1.126 107 S HN 0.766 nan 8.310 nan 0.000 0.464 108 F N -1.765 118.285 119.950 0.168 0.000 2.741 108 F HA 0.890 5.417 4.527 0.000 0.000 0.313 108 F C -0.726 175.120 175.800 0.077 0.000 1.153 108 F CA -0.816 57.276 58.000 0.153 0.000 0.931 108 F CB 1.045 40.150 39.000 0.176 0.000 1.335 108 F HN 0.671 nan 8.300 nan 0.000 0.460 112 F N 0.612 120.452 119.950 -0.182 0.000 2.613 112 F HA 0.892 5.420 4.527 0.000 0.000 0.314 112 F C -0.178 175.235 175.800 -0.645 0.000 1.075 112 F CA -0.660 56.961 58.000 -0.631 0.000 0.945 112 F CB 2.216 40.384 39.000 -1.386 0.000 1.310 112 F HN 0.513 nan 8.300 nan 0.000 0.467 113 A N 0.287 122.737 122.820 -0.617 0.000 2.587 113 A HA 0.695 5.015 4.320 0.000 0.000 0.293 113 A C -1.928 175.436 177.584 -0.367 0.000 1.087 113 A CA -0.792 50.913 52.037 -0.553 0.000 0.692 113 A CB 1.464 19.973 19.000 -0.819 0.000 1.291 113 A HN 0.958 nan 8.150 nan 0.000 0.407 114 C N 1.194 120.304 119.300 -0.316 0.000 2.319 114 C HA 0.823 5.283 4.460 0.000 0.000 0.323 114 C C -1.636 173.150 174.990 -0.340 0.000 1.277 114 C CA -0.681 58.289 59.018 -0.080 0.000 1.517 114 C CB -0.811 27.058 27.740 0.215 0.000 2.206 114 C HN 0.645 nan 8.230 nan 0.000 0.486 115 W N 5.613 126.958 121.300 0.075 0.000 2.318 115 W HA 0.520 5.180 4.660 0.000 0.000 0.315 115 W C 0.460 177.049 176.519 0.116 0.000 1.033 115 W CA -0.557 56.824 57.345 0.060 0.000 1.275 115 W CB 0.594 30.055 29.460 0.003 0.000 1.250 115 W HN 0.623 nan 8.180 nan 0.000 0.421 116 R N 3.566 124.236 120.500 0.283 0.000 2.389 116 R HA 0.332 4.672 4.340 0.000 0.000 0.295 116 R C -0.442 175.983 176.300 0.208 0.000 1.075 116 R CA -0.299 55.945 56.100 0.239 0.000 1.005 116 R CB 0.442 30.852 30.300 0.182 0.000 0.987 116 R HN 0.641 nan 8.270 nan 0.000 0.452 117 L N 5.627 126.948 121.223 0.164 0.000 2.397 117 L HA 0.351 4.691 4.340 0.000 0.000 0.263 117 L C 0.748 177.671 176.870 0.087 0.000 1.136 117 L CA -0.526 54.376 54.840 0.105 0.000 1.019 117 L CB 0.882 42.977 42.059 0.059 0.000 1.352 117 L HN 0.867 nan 8.230 nan 0.000 0.420 118 G N -0.005 108.849 108.800 0.090 0.000 2.890 118 G HA2 0.309 4.269 3.960 0.000 0.000 0.189 118 G HA3 0.309 4.269 3.960 0.000 0.000 0.189 118 G C 0.696 175.630 174.900 0.057 0.000 1.342 118 G CA 0.495 45.639 45.100 0.074 0.000 1.026 118 G HN 0.425 nan 8.290 nan 0.000 0.579 119 D N -0.852 119.579 120.400 0.052 0.000 2.178 119 D HA 0.383 5.024 4.640 0.000 0.000 0.201 119 D C 1.188 177.515 176.300 0.046 0.000 0.980 119 D CA 1.594 55.620 54.000 0.043 0.000 0.842 119 D CB -0.135 nan 40.800 nan 0.000 0.948 119 D HN 0.808 nan 8.370 nan 0.000 0.472 120 A N -0.839 122.017 122.820 0.059 0.000 2.337 120 A HA 0.653 4.973 4.320 0.000 0.000 0.331 120 A C -0.342 177.297 177.584 0.092 0.000 1.137 120 A CA -0.327 51.752 52.037 0.069 0.000 0.807 120 A CB 2.203 21.246 19.000 0.071 0.000 1.250 120 A HN 0.390 nan 8.150 nan 0.000 0.468 121 V N 1.643 121.620 119.914 0.104 0.000 2.465 121 V HA 0.460 4.580 4.120 0.000 0.000 0.279 121 V C 0.180 176.406 176.094 0.220 0.000 1.045 121 V CA -0.034 62.360 62.300 0.156 0.000 0.938 121 V CB 1.026 32.919 31.823 0.117 0.000 0.986 121 V HN 0.950 nan 8.190 nan 0.000 0.467 122 E N 3.108 123.471 120.200 0.272 0.000 2.304 122 E HA 0.297 4.647 4.350 0.000 0.000 0.277 122 E C -1.361 175.342 176.600 0.171 0.000 0.898 122 E CA -0.673 55.859 56.400 0.220 0.000 0.764 122 E CB 1.833 31.611 29.700 0.130 0.000 1.216 122 E HN 0.745 nan 8.360 nan 0.000 0.419 123 C N 4.497 123.799 119.300 0.003 0.000 2.540 123 C HA 0.220 4.680 4.460 0.000 0.000 0.377 123 C C 1.792 176.653 174.990 -0.215 0.000 1.274 123 C CA 0.394 59.154 59.018 -0.431 0.000 1.718 123 C CB -1.003 26.284 27.740 -0.755 0.000 2.391 123 C HN 0.820 nan 8.230 nan 0.000 0.565 124 T N 1.605 116.070 114.554 -0.148 0.000 3.081 124 T HA 0.197 4.547 4.350 0.000 0.000 0.255 124 T C 0.516 175.140 174.700 -0.128 0.000 1.113 124 T CA 0.596 62.670 62.100 -0.043 0.000 1.082 124 T CB -0.023 68.921 68.868 0.125 0.000 0.939 124 T HN 0.843 nan 8.240 nan 0.000 0.506 125 S N -0.484 115.096 115.700 -0.201 0.000 2.580 125 S HA 0.417 4.887 4.470 0.000 0.000 0.281 125 S C -2.259 172.211 174.600 -0.215 0.000 1.129 125 S CA -0.836 57.199 58.200 -0.274 0.000 0.862 125 S CB 1.696 64.684 63.200 -0.352 0.000 1.090 125 S HN 0.410 nan 8.310 nan 0.000 0.451 126 E N 0.837 120.898 120.200 -0.231 0.000 2.299 126 E HA 0.743 5.093 4.350 0.000 0.000 0.265 126 E C -0.169 176.277 176.600 -0.256 0.000 0.911 126 E CA -1.193 55.095 56.400 -0.187 0.000 0.789 126 E CB 2.125 31.768 29.700 -0.095 0.000 1.246 126 E HN 0.802 nan 8.360 nan 0.000 0.427 127 G N 0.025 108.658 108.800 -0.278 0.000 2.684 127 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 127 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 127 G C -1.267 173.634 174.900 0.003 0.000 1.425 127 G CA -0.484 44.418 45.100 -0.329 0.000 0.822 127 G HN 0.483 nan 8.290 nan 0.000 0.482 128 S N -1.579 114.220 115.700 0.165 0.000 2.607 128 S HA 0.937 5.407 4.470 0.000 0.000 0.273 128 S C -0.711 174.083 174.600 0.322 0.000 1.148 128 S CA -0.096 58.304 58.200 0.333 0.000 0.833 128 S CB 1.846 65.272 63.200 0.377 0.000 1.130 128 S HN 2.402 nan 8.310 nan 0.000 0.470 129 A N 0.748 123.744 122.820 0.293 0.000 2.520 129 A HA 0.745 5.065 4.320 0.000 0.000 0.298 129 A C -1.431 176.205 177.584 0.087 0.000 1.051 129 A CA -0.720 51.441 52.037 0.206 0.000 0.690 129 A CB 1.673 20.843 19.000 0.284 0.000 1.281 129 A HN 1.211 nan 8.150 nan 0.000 0.402 130 V N 2.180 122.105 119.914 0.018 0.000 2.384 130 V HA 0.539 4.659 4.120 0.000 0.000 0.287 130 V C -0.423 175.581 176.094 -0.151 0.000 1.020 130 V CA -0.461 61.796 62.300 -0.071 0.000 0.850 130 V CB 1.352 33.155 31.823 -0.034 0.000 0.987 130 V HN 0.691 nan 8.190 nan 0.000 0.436 131 V N 5.790 125.477 119.914 -0.379 0.000 2.495 131 V HA 0.631 4.751 4.120 0.000 0.000 0.298 131 V C -0.136 175.725 176.094 -0.389 0.000 1.031 131 V CA -0.700 61.339 62.300 -0.435 0.000 0.871 131 V CB 1.993 33.376 31.823 -0.734 0.000 0.988 131 V HN 0.737 nan 8.190 nan 0.000 0.432 132 V N 3.371 123.192 119.914 -0.155 0.000 2.667 132 V HA 0.771 4.891 4.120 0.000 0.000 0.308 132 V C -0.861 175.241 176.094 0.013 0.000 1.048 132 V CA -0.887 61.388 62.300 -0.042 0.000 0.928 132 V CB 1.791 33.613 31.823 -0.002 0.000 1.004 132 V HN 0.568 nan 8.190 nan 0.000 0.444 133 L N 4.954 126.224 121.223 0.078 0.000 2.282 133 L HA 0.636 4.976 4.340 0.000 0.000 0.288 133 L C -0.128 176.792 176.870 0.083 0.000 1.033 133 L CA 0.044 54.924 54.840 0.066 0.000 0.807 133 L CB 1.183 43.313 42.059 0.119 0.000 1.209 133 L HN 0.617 nan 8.230 nan 0.000 0.423 134 L N 2.355 123.595 121.223 0.030 0.000 2.342 134 L HA 0.487 4.827 4.340 0.000 0.000 0.271 134 L C -0.053 176.866 176.870 0.081 0.000 1.008 134 L CA -0.917 53.968 54.840 0.075 0.000 0.818 134 L CB 1.864 43.953 42.059 0.050 0.000 1.296 134 L HN 0.489 nan 8.230 nan 0.000 0.427 135 N N 0.687 119.493 118.700 0.178 0.000 2.468 135 N HA 0.086 4.826 4.740 0.000 0.000 0.265 135 N C 0.831 176.408 175.510 0.111 0.000 1.199 135 N CA 0.009 53.188 53.050 0.213 0.000 0.928 135 N CB 0.789 39.388 38.487 0.187 0.000 1.059 135 N HN 0.408 nan 8.380 nan 0.000 0.467 136 R N 0.988 121.544 120.500 0.093 0.000 2.200 136 R HA -0.135 4.205 4.340 0.000 0.000 0.234 136 R C 0.520 176.855 176.300 0.059 0.000 1.127 136 R CA 1.215 57.350 56.100 0.059 0.000 0.989 136 R CB -0.106 30.224 30.300 0.051 0.000 0.869 136 R HN 0.694 nan 8.270 nan 0.000 0.459 137 D N -0.994 119.448 120.400 0.069 0.000 2.328 137 D HA 0.031 4.671 4.640 0.000 0.000 0.226 137 D C 1.096 177.425 176.300 0.049 0.000 1.066 137 D CA 0.699 54.732 54.000 0.054 0.000 0.861 137 D CB 0.180 41.012 40.800 0.053 0.000 0.912 137 D HN 0.214 nan 8.370 nan 0.000 0.521 138 G N 0.340 109.172 108.800 0.054 0.000 2.179 138 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 138 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 138 G C 1.109 176.036 174.900 0.046 0.000 0.977 138 G CA 0.774 45.902 45.100 0.046 0.000 0.641 138 G HN 0.704 nan 8.290 nan 0.000 0.533 139 S N -0.171 115.560 115.700 0.053 0.000 2.603 139 S HA 0.474 4.944 4.470 0.000 0.000 0.229 139 S C 1.763 176.394 174.600 0.052 0.000 0.972 139 S CA 1.193 59.420 58.200 0.046 0.000 0.935 139 S CB 0.240 63.465 63.200 0.042 0.000 0.769 139 S HN 2.500 nan 8.310 nan 0.000 0.536 140 G N 1.074 109.913 108.800 0.065 0.000 2.295 140 G HA2 -0.019 3.941 3.960 0.000 0.000 0.195 140 G HA3 -0.019 3.941 3.960 0.000 0.000 0.195 140 G C -1.165 173.792 174.900 0.096 0.000 1.269 140 G CA -1.024 44.117 45.100 0.067 0.000 1.170 140 G HN 0.301 nan 8.290 nan 0.000 0.511 141 R N -0.380 120.178 120.500 0.096 0.000 2.641 141 R HA 0.521 4.861 4.340 0.000 0.000 0.269 141 R C -0.940 175.472 176.300 0.188 0.000 1.074 141 R CA -0.174 56.004 56.100 0.130 0.000 1.133 141 R CB 0.747 31.110 30.300 0.105 0.000 1.029 141 R HN 0.666 nan 8.270 nan 0.000 0.488 142 Y N 3.094 123.427 120.300 0.056 0.000 2.373 142 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 142 Y C -2.457 173.485 175.900 0.070 0.000 0.979 142 Y CA -3.012 55.120 58.100 0.054 0.000 1.080 142 Y CB 1.858 40.348 38.460 0.051 0.000 1.190 142 Y HN 0.421 nan 8.280 nan 0.000 0.446 143 P HA 0.211 nan 4.420 nan 0.000 0.275 143 P C -0.148 177.320 177.300 0.281 0.000 1.227 143 P CA 0.162 63.366 63.100 0.173 0.000 0.781 143 P CB 1.226 32.949 31.700 0.039 0.000 0.906 144 I N 4.590 125.315 120.570 0.259 0.000 2.741 144 I HA -0.035 4.135 4.170 0.000 0.000 0.288 144 I C -1.655 174.508 176.117 0.077 0.000 1.192 144 I CA -1.224 60.192 61.300 0.193 0.000 1.426 144 I CB -0.601 37.492 38.000 0.155 0.000 1.367 144 I HN 0.198 nan 8.210 nan 0.000 0.563 145 P HA -0.012 nan 4.420 nan 0.000 0.268 145 P C 0.350 177.588 177.300 -0.105 0.000 1.208 145 P CA -0.006 63.087 63.100 -0.011 0.000 0.777 145 P CB 0.515 32.209 31.700 -0.009 0.000 0.875 146 E N 1.556 121.704 120.200 -0.088 0.000 2.110 146 E HA -0.211 4.139 4.350 0.000 0.000 0.193 146 E C 1.834 178.334 176.600 -0.168 0.000 0.988 146 E CA 1.487 57.823 56.400 -0.106 0.000 0.804 146 E CB -0.318 29.340 29.700 -0.070 0.000 0.745 146 E HN 0.496 nan 8.360 nan 0.000 0.458 147 A N 1.091 123.804 122.820 -0.178 0.000 2.015 147 A HA -0.042 4.278 4.320 0.000 0.000 0.219 147 A C 2.332 179.748 177.584 -0.281 0.000 1.163 147 A CA 1.426 53.326 52.037 -0.230 0.000 0.646 147 A CB -0.747 18.094 19.000 -0.265 0.000 0.806 147 A HN 0.346 nan 8.150 nan 0.000 0.448 148 G N -0.260 108.323 108.800 -0.363 0.000 2.404 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 148 G C 1.732 175.917 174.900 -1.191 0.000 1.174 148 G CA 0.754 45.415 45.100 -0.733 0.000 0.780 148 G HN 0.552 nan 8.290 nan 0.000 0.537 149 R N 0.631 120.642 120.500 -0.815 0.000 2.103 149 R HA -0.058 4.282 4.340 0.000 0.000 0.242 149 R C 2.982 179.003 176.300 -0.466 0.000 1.142 149 R CA 1.324 56.980 56.100 -0.740 0.000 0.960 149 R CB -0.410 29.732 30.300 -0.263 0.000 0.858 149 R HN 0.354 nan 8.270 nan 0.000 0.439 150 A N 0.558 123.198 122.820 -0.300 0.000 1.902 150 A HA -0.146 4.174 4.320 0.000 0.000 0.217 150 A C 2.209 179.718 177.584 -0.126 0.000 1.181 150 A CA 1.781 53.727 52.037 -0.153 0.000 0.623 150 A CB -0.401 18.520 19.000 -0.131 0.000 0.818 150 A HN 0.258 nan 8.150 nan 0.000 0.443 151 S N -0.312 115.272 115.700 -0.193 0.000 2.368 151 S HA -0.080 4.390 4.470 0.000 0.000 0.224 151 S C 1.621 176.246 174.600 0.041 0.000 1.029 151 S CA 1.259 59.414 58.200 -0.075 0.000 0.988 151 S CB -0.524 62.633 63.200 -0.073 0.000 0.838 151 S HN 0.500 nan 8.310 nan 0.000 0.462 152 F N 1.743 121.569 119.950 -0.206 0.000 2.120 152 F HA -0.104 4.423 4.527 0.000 0.000 0.300 152 F C 2.451 178.229 175.800 -0.037 0.000 1.095 152 F CA -0.000 57.888 58.000 -0.187 0.000 1.249 152 F CB -1.537 37.160 39.000 -0.505 0.000 0.995 152 F HN 0.030 nan 8.300 nan 0.000 0.480 153 V N -0.014 119.999 119.914 0.166 0.000 2.307 153 V HA -0.252 3.868 4.120 0.000 0.000 0.245 153 V C 2.446 178.608 176.094 0.113 0.000 1.045 153 V CA 2.375 64.778 62.300 0.172 0.000 1.024 153 V CB -1.278 30.637 31.823 0.154 0.000 0.651 153 V HN 0.508 nan 8.190 nan 0.000 0.449 154 T N -2.609 111.991 114.554 0.078 0.000 3.014 154 T HA -0.034 4.316 4.350 0.000 0.000 0.263 154 T C 1.554 176.300 174.700 0.077 0.000 1.078 154 T CA 0.935 63.072 62.100 0.062 0.000 1.135 154 T CB -0.012 68.878 68.868 0.036 0.000 0.895 154 T HN 0.438 nan 8.240 nan 0.000 0.480 155 E N 1.239 121.499 120.200 0.101 0.000 2.244 155 E HA 0.088 4.438 4.350 0.000 0.000 0.196 155 E C 1.498 178.191 176.600 0.154 0.000 0.939 155 E CA 0.561 57.037 56.400 0.127 0.000 0.884 155 E CB -0.034 29.749 29.700 0.139 0.000 0.850 155 E HN 0.540 nan 8.360 nan 0.000 0.481 156 D N 0.232 120.731 120.400 0.165 0.000 2.354 156 D HA 0.064 4.704 4.640 0.000 0.000 0.209 156 D C 0.900 177.252 176.300 0.087 0.000 1.015 156 D CA 0.816 54.902 54.000 0.143 0.000 0.867 156 D CB 0.696 41.582 40.800 0.144 0.000 0.933 156 D HN 0.270 nan 8.370 nan 0.000 0.520 157 G N 1.429 110.288 108.800 0.098 0.000 2.198 157 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 157 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 157 G C 0.376 175.324 174.900 0.079 0.000 1.025 157 G CA 0.155 45.299 45.100 0.073 0.000 0.769 157 G HN 0.268 nan 8.290 nan 0.000 0.507 158 V N 1.907 121.902 119.914 0.136 0.000 2.427 158 V HA 0.324 4.444 4.120 0.000 0.000 0.268 158 V C 1.354 177.567 176.094 0.198 0.000 1.046 158 V CA -0.448 61.953 62.300 0.168 0.000 0.970 158 V CB 1.147 33.146 31.823 0.294 0.000 1.001 158 V HN 0.351 nan 8.190 nan 0.000 0.476 159 L N 4.271 125.555 121.223 0.101 0.000 2.456 159 L HA 0.194 4.534 4.340 0.000 0.000 0.272 159 L C 1.678 178.579 176.870 0.051 0.000 1.189 159 L CA 0.043 54.931 54.840 0.080 0.000 0.846 159 L CB 0.553 42.629 42.059 0.029 0.000 1.111 159 L HN 0.777 nan 8.230 nan 0.000 0.475 160 A N 2.980 125.852 122.820 0.086 0.000 2.014 160 A HA 0.118 4.438 4.320 0.000 0.000 0.218 160 A C 1.302 178.808 177.584 -0.130 0.000 1.163 160 A CA 1.048 53.089 52.037 0.006 0.000 0.652 160 A CB -0.201 18.898 19.000 0.164 0.000 0.808 160 A HN 0.815 nan 8.150 nan 0.000 0.449 161 A N 0.000 122.785 122.820 -0.059 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 161 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486