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 2o6h_1_E DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVRA RREDKDKGGF AARAALTMIG LRKKFGA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.297 176.300 -0.005 0.000 2.045 11 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 11 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 12 A N 3.620 126.442 122.820 0.004 0.000 2.310 12 A HA 0.636 4.956 4.320 -0.000 0.000 0.260 12 A C -2.146 175.459 177.584 0.035 0.000 1.112 12 A CA -0.680 51.369 52.037 0.019 0.000 0.804 12 A CB -0.053 18.962 19.000 0.026 0.000 1.081 12 A HN 0.389 nan 8.150 nan 0.000 0.499 13 P HA 0.167 nan 4.420 nan 0.000 0.281 13 P C -1.207 176.151 177.300 0.096 0.000 1.252 13 P CA 0.308 63.440 63.100 0.054 0.000 0.778 13 P CB 0.546 32.266 31.700 0.034 0.000 0.895 14 H N 3.872 122.934 119.070 -0.013 0.000 2.597 14 H HA 0.337 4.893 4.556 -0.000 0.000 0.303 14 H C -0.301 175.067 175.328 0.067 0.000 1.057 14 H CA -0.384 55.663 56.048 -0.001 0.000 1.261 14 H CB 0.143 29.846 29.762 -0.100 0.000 1.397 14 H HN 0.185 nan 8.280 nan 0.000 0.461 15 L N 4.360 125.466 121.223 -0.195 0.000 2.400 15 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 15 L C -0.468 176.327 176.870 -0.126 0.000 1.061 15 L CA -1.177 53.578 54.840 -0.141 0.000 0.799 15 L CB 1.209 43.216 42.059 -0.088 0.000 1.240 15 L HN 0.540 nan 8.230 nan 0.000 0.461 16 L N 1.876 122.922 121.223 -0.295 0.000 2.343 16 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 16 L C -0.555 176.227 176.870 -0.147 0.000 0.996 16 L CA 0.030 54.655 54.840 -0.359 0.000 0.831 16 L CB 1.136 42.590 42.059 -1.009 0.000 1.232 16 L HN 0.326 nan 8.230 nan 0.000 0.413 17 I N 6.116 126.651 120.570 -0.060 0.000 2.301 17 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 17 I C -0.562 175.545 176.117 -0.017 0.000 1.046 17 I CA -0.614 60.657 61.300 -0.049 0.000 1.282 17 I CB 1.295 39.246 38.000 -0.081 0.000 1.409 17 I HN 0.267 nan 8.210 nan 0.000 0.484 18 V N 7.060 126.969 119.914 -0.008 0.000 2.333 18 V HA 0.218 4.338 4.120 -0.000 0.000 0.274 18 V C 0.074 176.160 176.094 -0.013 0.000 1.028 18 V CA -0.545 61.750 62.300 -0.008 0.000 0.851 18 V CB 1.087 32.900 31.823 -0.018 0.000 1.000 18 V HN 0.786 nan 8.190 nan 0.000 0.456 19 E N 4.039 124.237 120.200 -0.003 0.000 2.195 19 E HA 0.814 5.164 4.350 -0.000 0.000 0.271 19 E C -0.542 176.063 176.600 0.007 0.000 0.923 19 E CA -0.972 55.428 56.400 -0.001 0.000 0.790 19 E CB 2.147 31.851 29.700 0.006 0.000 1.155 19 E HN 0.598 nan 8.360 nan 0.000 0.402 20 A N 3.598 126.423 122.820 0.008 0.000 2.341 20 A HA 0.303 4.623 4.320 -0.000 0.000 0.326 20 A C -0.109 177.509 177.584 0.058 0.000 1.402 20 A CA -0.732 51.319 52.037 0.024 0.000 0.957 20 A CB 0.109 19.109 19.000 0.001 0.000 1.151 20 A HN 0.671 nan 8.150 nan 0.000 0.533 21 R N 3.099 123.634 120.500 0.059 0.000 3.235 21 R HA 0.313 4.653 4.340 -0.000 0.000 0.232 21 R C -0.337 175.997 176.300 0.056 0.000 1.475 21 R CA -0.150 55.984 56.100 0.056 0.000 1.405 21 R CB -0.335 29.983 30.300 0.030 0.000 1.266 21 R HN 0.766 nan 8.270 nan 0.000 0.650 22 F N 1.704 121.590 119.950 -0.108 0.000 2.315 22 F HA 0.188 4.715 4.527 0.000 0.000 0.284 22 F C -0.270 175.323 175.800 -0.345 0.000 1.049 22 F CA 0.527 58.366 58.000 -0.269 0.000 1.323 22 F CB 0.404 39.162 39.000 -0.403 0.000 1.113 22 F HN 0.252 nan 8.300 nan 0.000 0.544 23 Y N 1.678 122.052 120.300 0.124 0.000 2.593 23 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 23 Y C 1.248 177.147 175.900 -0.002 0.000 0.986 23 Y CA -0.981 57.134 58.100 0.026 0.000 1.262 23 Y CB 0.082 38.576 38.460 0.057 0.000 1.098 23 Y HN 0.089 nan 8.280 nan 0.000 0.506 24 D N 1.624 122.078 120.400 0.089 0.000 2.170 24 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 24 D C 0.974 177.334 176.300 0.100 0.000 1.004 24 D CA 1.921 55.964 54.000 0.072 0.000 0.860 24 D CB 0.259 41.087 40.800 0.047 0.000 0.931 24 D HN 0.679 nan 8.370 nan 0.000 0.448 25 D N 0.277 120.766 120.400 0.148 0.000 2.123 25 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 25 D C 2.435 178.774 176.300 0.065 0.000 0.976 25 D CA 0.266 54.395 54.000 0.216 0.000 0.831 25 D CB -0.248 40.798 40.800 0.410 0.000 0.974 25 D HN 0.250 nan 8.370 nan 0.000 0.469 26 L N 0.776 121.894 121.223 -0.176 0.000 2.093 26 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 26 L C 2.508 179.264 176.870 -0.190 0.000 1.085 26 L CA 0.851 55.392 54.840 -0.499 0.000 0.755 26 L CB -0.294 41.445 42.059 -0.534 0.000 0.904 26 L HN -0.042 nan 8.230 nan 0.000 0.435 27 A N -0.340 122.458 122.820 -0.038 0.000 1.933 27 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 27 A C 1.951 179.541 177.584 0.010 0.000 1.175 27 A CA 1.787 53.826 52.037 0.002 0.000 0.628 27 A CB -0.419 18.605 19.000 0.040 0.000 0.814 27 A HN 0.340 nan 8.150 nan 0.000 0.444 28 D N 0.162 120.583 120.400 0.036 0.000 2.084 28 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 28 D C 2.344 178.681 176.300 0.062 0.000 0.990 28 D CA 1.554 55.591 54.000 0.062 0.000 0.826 28 D CB -0.468 40.392 40.800 0.099 0.000 0.971 28 D HN 0.391 nan 8.370 nan 0.000 0.453 29 A N 1.123 123.986 122.820 0.073 0.000 1.873 29 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 29 A C 2.470 180.074 177.584 0.032 0.000 1.193 29 A CA 1.197 53.289 52.037 0.091 0.000 0.629 29 A CB -0.969 18.098 19.000 0.111 0.000 0.826 29 A HN 0.207 nan 8.150 nan 0.000 0.447 30 L N -1.431 119.782 121.223 -0.016 0.000 1.989 30 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 30 L C 2.593 179.456 176.870 -0.013 0.000 1.071 30 L CA 1.509 56.338 54.840 -0.019 0.000 0.749 30 L CB -0.475 41.562 42.059 -0.037 0.000 0.890 30 L HN 0.486 nan 8.230 nan 0.000 0.431 31 L N 0.281 121.498 121.223 -0.011 0.000 2.079 31 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 31 L C 2.025 178.881 176.870 -0.024 0.000 1.081 31 L CA 2.148 56.974 54.840 -0.023 0.000 0.752 31 L CB -0.581 41.476 42.059 -0.003 0.000 0.896 31 L HN 0.311 nan 8.230 nan 0.000 0.433 32 D N -1.115 119.290 120.400 0.009 0.000 2.104 32 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 32 D C 2.175 178.480 176.300 0.009 0.000 0.994 32 D CA 1.532 55.545 54.000 0.021 0.000 0.830 32 D CB -0.510 40.319 40.800 0.048 0.000 0.959 32 D HN 0.371 nan 8.370 nan 0.000 0.452 33 G N -0.244 108.563 108.800 0.013 0.000 2.432 33 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 33 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 33 G C 1.638 176.528 174.900 -0.016 0.000 1.135 33 G CA 1.069 46.176 45.100 0.013 0.000 0.767 33 G HN 0.455 nan 8.290 nan 0.000 0.550 34 A N 0.993 123.783 122.820 -0.050 0.000 1.840 34 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 34 A C 2.286 179.760 177.584 -0.182 0.000 1.198 34 A CA 1.828 53.800 52.037 -0.108 0.000 0.608 34 A CB -0.381 18.540 19.000 -0.132 0.000 0.839 34 A HN 0.322 nan 8.150 nan 0.000 0.443 35 K N -0.148 120.126 120.400 -0.209 0.000 2.044 35 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 35 K C 2.322 178.886 176.600 -0.061 0.000 1.049 35 K CA 1.287 57.425 56.287 -0.249 0.000 0.927 35 K CB -0.417 32.038 32.500 -0.074 0.000 0.713 35 K HN 0.446 nan 8.250 nan 0.000 0.443 36 A N 1.633 124.444 122.820 -0.014 0.000 1.873 36 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 36 A C 2.414 180.007 177.584 0.016 0.000 1.193 36 A CA 2.196 54.245 52.037 0.021 0.000 0.629 36 A CB -0.933 18.081 19.000 0.023 0.000 0.826 36 A HN 0.380 nan 8.150 nan 0.000 0.447 37 A N -0.791 122.024 122.820 -0.009 0.000 2.024 37 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 37 A C 2.131 179.712 177.584 -0.004 0.000 1.164 37 A CA 1.540 53.572 52.037 -0.008 0.000 0.643 37 A CB -0.483 18.503 19.000 -0.023 0.000 0.806 37 A HN 0.501 nan 8.150 nan 0.000 0.451 38 L N -1.072 120.143 121.223 -0.013 0.000 2.162 38 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 38 L C 1.899 178.848 176.870 0.132 0.000 1.086 38 L CA 0.815 55.682 54.840 0.045 0.000 0.778 38 L CB -0.572 41.483 42.059 -0.007 0.000 0.928 38 L HN 0.278 nan 8.230 nan 0.000 0.446 39 D N 0.445 120.935 120.400 0.150 0.000 2.084 39 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 39 D C 1.913 178.261 176.300 0.080 0.000 0.990 39 D CA 1.397 55.481 54.000 0.140 0.000 0.826 39 D CB -0.019 40.856 40.800 0.125 0.000 0.971 39 D HN 0.348 nan 8.370 nan 0.000 0.453 40 E N 0.521 120.756 120.200 0.058 0.000 2.160 40 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 40 E C 1.670 178.289 176.600 0.032 0.000 0.991 40 E CA 1.072 57.495 56.400 0.038 0.000 0.810 40 E CB 0.026 29.743 29.700 0.029 0.000 0.742 40 E HN 0.174 nan 8.360 nan 0.000 0.466 41 A N -0.103 122.738 122.820 0.035 0.000 2.218 41 A HA 0.260 4.580 4.320 -0.000 0.000 0.209 41 A C 1.629 179.234 177.584 0.035 0.000 1.168 41 A CA 0.765 52.818 52.037 0.026 0.000 0.804 41 A CB -0.352 18.659 19.000 0.019 0.000 0.834 41 A HN 0.446 nan 8.150 nan 0.000 0.482 42 G N -1.572 107.258 108.800 0.050 0.000 2.198 42 G HA2 0.106 4.066 3.960 -0.000 0.000 0.257 42 G HA3 0.106 4.066 3.960 -0.000 0.000 0.257 42 G C 0.252 175.187 174.900 0.059 0.000 1.042 42 G CA 0.491 45.620 45.100 0.049 0.000 0.791 42 G HN 1.570 nan 8.290 nan 0.000 0.502 43 A N -0.319 122.556 122.820 0.092 0.000 2.325 43 A HA 0.963 5.282 4.320 -0.000 0.000 0.333 43 A C 0.673 178.352 177.584 0.159 0.000 1.155 43 A CA 0.613 52.715 52.037 0.109 0.000 0.814 43 A CB 1.060 20.121 19.000 0.102 0.000 1.206 43 A HN 1.592 nan 8.150 nan 0.000 0.482 44 T N -1.159 113.468 114.554 0.120 0.000 2.849 44 T HA 0.783 5.133 4.350 -0.000 0.000 0.276 44 T C -0.409 174.292 174.700 0.000 0.000 0.971 44 T CA -0.046 62.055 62.100 0.002 0.000 0.949 44 T CB 0.757 69.698 68.868 0.122 0.000 1.093 44 T HN 1.564 nan 8.240 nan 0.000 0.545 45 Y N -2.884 117.397 120.300 -0.031 0.000 2.774 45 Y HA 0.654 5.204 4.550 -0.000 0.000 0.346 45 Y C -1.884 173.993 175.900 -0.038 0.000 1.222 45 Y CA -1.501 56.415 58.100 -0.307 0.000 1.088 45 Y CB 0.227 38.592 38.460 -0.158 0.000 1.354 45 Y HN 0.576 nan 8.280 nan 0.000 0.455 46 D N 0.464 120.979 120.400 0.192 0.000 2.374 46 D HA 0.683 5.323 4.640 -0.000 0.000 0.239 46 D C -1.234 175.207 176.300 0.235 0.000 0.991 46 D CA -0.560 53.596 54.000 0.260 0.000 0.960 46 D CB 2.897 43.909 40.800 0.354 0.000 1.284 46 D HN 0.462 nan 8.370 nan 0.000 0.512 47 V N 1.189 121.215 119.914 0.187 0.000 2.483 47 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 47 V C -0.387 175.763 176.094 0.092 0.000 1.027 47 V CA -0.799 61.577 62.300 0.125 0.000 0.855 47 V CB 2.037 33.937 31.823 0.129 0.000 0.995 47 V HN 0.301 nan 8.190 nan 0.000 0.424 48 V N 4.737 124.689 119.914 0.063 0.000 2.555 48 V HA 0.686 4.806 4.120 -0.000 0.000 0.302 48 V C 0.019 176.139 176.094 0.044 0.000 1.038 48 V CA 0.142 62.478 62.300 0.060 0.000 0.887 48 V CB 2.498 34.356 31.823 0.059 0.000 0.991 48 V HN 0.951 nan 8.190 nan 0.000 0.434 49 T N 6.270 120.852 114.554 0.047 0.000 2.794 49 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 49 T C -0.450 174.272 174.700 0.037 0.000 0.987 49 T CA -0.257 61.866 62.100 0.038 0.000 0.993 49 T CB 1.347 70.238 68.868 0.038 0.000 0.939 49 T HN 0.972 nan 8.240 nan 0.000 0.449 50 V N 2.280 122.211 119.914 0.028 0.000 2.960 50 V HA 0.680 4.800 4.120 -0.000 0.000 0.315 50 V C -2.001 174.115 176.094 0.036 0.000 1.087 50 V CA -2.325 59.992 62.300 0.027 0.000 0.982 50 V CB 1.936 33.762 31.823 0.005 0.000 1.039 50 V HN 0.507 nan 8.190 nan 0.000 0.437 51 P HA 0.161 nan 4.420 nan 0.000 0.216 51 P C 0.632 178.003 177.300 0.120 0.000 1.153 51 P CA 1.573 64.717 63.100 0.074 0.000 0.844 51 P CB 0.315 32.056 31.700 0.067 0.000 0.787 52 G N -1.806 107.026 108.800 0.054 0.000 2.642 52 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 52 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 52 G C 0.714 175.577 174.900 -0.062 0.000 1.341 52 G CA 0.052 45.149 45.100 -0.005 0.000 0.916 52 G HN 0.066 nan 8.290 nan 0.000 0.474 53 A N 0.020 122.771 122.820 -0.114 0.000 2.076 53 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 53 A C 2.207 179.713 177.584 -0.131 0.000 1.160 53 A CA 1.094 53.059 52.037 -0.120 0.000 0.653 53 A CB -0.402 18.506 19.000 -0.152 0.000 0.801 53 A HN 0.538 nan 8.150 nan 0.000 0.455 54 L N -0.054 121.088 121.223 -0.135 0.000 2.141 54 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 54 L C 1.535 178.335 176.870 -0.117 0.000 1.094 54 L CA 1.105 55.867 54.840 -0.131 0.000 0.763 54 L CB -0.361 41.627 42.059 -0.117 0.000 0.908 54 L HN 0.471 nan 8.230 nan 0.000 0.437 55 E N -0.143 119.999 120.200 -0.098 0.000 2.394 55 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 55 E C 1.641 178.154 176.600 -0.144 0.000 1.044 55 E CA 0.128 56.460 56.400 -0.112 0.000 0.939 55 E CB 0.072 29.735 29.700 -0.062 0.000 1.089 55 E HN 0.519 nan 8.360 nan 0.000 0.456 56 I N 2.065 122.551 120.570 -0.140 0.000 2.296 56 I HA -0.093 4.077 4.170 -0.000 0.000 0.242 56 I C -0.467 175.528 176.117 -0.203 0.000 1.087 56 I CA 0.554 61.767 61.300 -0.145 0.000 1.393 56 I CB -1.312 36.618 38.000 -0.116 0.000 1.093 56 I HN 0.030 nan 8.210 nan 0.000 0.421 57 P HA -0.219 nan 4.420 nan 0.000 0.216 57 P C 1.406 178.517 177.300 -0.315 0.000 1.153 57 P CA 2.149 65.106 63.100 -0.238 0.000 0.858 57 P CB -0.021 31.563 31.700 -0.192 0.000 0.789 58 A N -0.233 122.366 122.820 -0.369 0.000 1.933 58 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 58 A C 2.353 179.359 177.584 -0.963 0.000 1.175 58 A CA 2.361 54.029 52.037 -0.615 0.000 0.628 58 A CB -1.879 16.762 19.000 -0.599 0.000 0.814 58 A HN 0.203 nan 8.150 nan 0.000 0.444 59 T N 0.527 114.692 114.554 -0.648 0.000 2.684 59 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 59 T C 1.791 176.335 174.700 -0.261 0.000 1.036 59 T CA 1.577 63.423 62.100 -0.423 0.000 1.148 59 T CB -0.435 68.334 68.868 -0.164 0.000 0.863 59 T HN 0.444 nan 8.240 nan 0.000 0.436 60 I N 1.287 121.676 120.570 -0.302 0.000 2.226 60 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 60 I C 2.847 178.796 176.117 -0.280 0.000 1.100 60 I CA 1.224 62.302 61.300 -0.370 0.000 1.374 60 I CB -0.529 37.090 38.000 -0.635 0.000 1.057 60 I HN 0.295 nan 8.210 nan 0.000 0.413 61 S N 1.318 116.848 115.700 -0.282 0.000 2.359 61 S HA -0.238 4.232 4.470 -0.000 0.000 0.223 61 S C 2.162 176.801 174.600 0.066 0.000 1.039 61 S CA 1.571 59.684 58.200 -0.146 0.000 1.042 61 S CB -0.696 62.393 63.200 -0.185 0.000 0.915 61 S HN 0.436 nan 8.310 nan 0.000 0.439 62 F N 1.671 121.602 119.950 -0.031 0.000 2.161 62 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 62 F C 2.908 178.733 175.800 0.043 0.000 1.089 62 F CA 0.491 58.495 58.000 0.006 0.000 1.282 62 F CB -0.517 38.488 39.000 0.008 0.000 1.010 62 F HN 0.391 nan 8.300 nan 0.000 0.485 63 A N 0.604 123.569 122.820 0.241 0.000 1.902 63 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 63 A C 2.167 179.909 177.584 0.263 0.000 1.181 63 A CA 1.178 53.365 52.037 0.250 0.000 0.623 63 A CB -0.914 18.230 19.000 0.241 0.000 0.818 63 A HN 0.366 nan 8.150 nan 0.000 0.443 64 L N -0.537 120.799 121.223 0.188 0.000 2.027 64 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 64 L C 2.048 179.004 176.870 0.143 0.000 1.074 64 L CA 1.512 56.455 54.840 0.171 0.000 0.745 64 L CB -0.841 41.269 42.059 0.085 0.000 0.898 64 L HN 0.320 nan 8.230 nan 0.000 0.433 65 D N 0.298 120.776 120.400 0.130 0.000 2.178 65 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 65 D C 2.090 178.449 176.300 0.098 0.000 0.980 65 D CA 1.497 55.559 54.000 0.104 0.000 0.842 65 D CB -0.197 40.665 40.800 0.104 0.000 0.948 65 D HN 0.380 nan 8.370 nan 0.000 0.472 66 G N 0.954 109.829 108.800 0.125 0.000 2.402 66 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 66 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 66 G C 1.710 176.675 174.900 0.108 0.000 1.162 66 G CA 0.965 46.131 45.100 0.110 0.000 0.777 66 G HN 0.373 nan 8.290 nan 0.000 0.539 67 A N 0.686 123.591 122.820 0.141 0.000 2.070 67 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 67 A C 1.873 179.507 177.584 0.083 0.000 1.159 67 A CA 1.813 53.923 52.037 0.121 0.000 0.656 67 A CB -0.172 18.927 19.000 0.165 0.000 0.800 67 A HN 0.276 nan 8.150 nan 0.000 0.453 68 D N -0.658 119.789 120.400 0.079 0.000 2.349 68 D HA 0.001 4.641 4.640 -0.000 0.000 0.215 68 D C 0.446 176.772 176.300 0.043 0.000 1.016 68 D CA 0.495 54.529 54.000 0.056 0.000 0.870 68 D CB -0.224 40.609 40.800 0.055 0.000 0.917 68 D HN 0.593 nan 8.370 nan 0.000 0.524 69 N N -0.466 118.261 118.700 0.045 0.000 2.328 69 N HA 0.244 4.984 4.740 -0.000 0.000 0.247 69 N C 0.800 176.327 175.510 0.028 0.000 1.165 69 N CA 0.007 53.076 53.050 0.031 0.000 0.873 69 N CB 1.301 39.805 38.487 0.028 0.000 1.125 69 N HN 0.024 nan 8.380 nan 0.000 0.513 70 G N -0.069 108.748 108.800 0.030 0.000 2.176 70 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 70 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 70 G C 0.566 175.478 174.900 0.021 0.000 0.979 70 G CA -0.110 45.002 45.100 0.020 0.000 0.641 70 G HN 0.501 nan 8.290 nan 0.000 0.530 71 G N -0.642 108.182 108.800 0.040 0.000 2.570 71 G HA2 0.484 4.444 3.960 -0.000 0.000 0.276 71 G HA3 0.484 4.444 3.960 -0.000 0.000 0.276 71 G C 0.449 175.365 174.900 0.027 0.000 1.346 71 G CA 0.576 45.704 45.100 0.047 0.000 1.034 71 G HN 0.642 nan 8.290 nan 0.000 0.512 72 T N 0.290 114.851 114.554 0.013 0.000 2.908 72 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 72 T C 0.221 174.857 174.700 -0.107 0.000 1.019 72 T CA 0.686 62.714 62.100 -0.120 0.000 1.152 72 T CB 0.844 69.559 68.868 -0.256 0.000 0.966 72 T HN 0.500 nan 8.240 nan 0.000 0.540 73 E N 2.732 122.840 120.200 -0.153 0.000 2.081 73 E HA 0.317 4.667 4.350 -0.000 0.000 0.276 73 E C -1.267 175.254 176.600 -0.132 0.000 0.950 73 E CA -0.455 55.920 56.400 -0.040 0.000 0.776 73 E CB 0.293 29.986 29.700 -0.012 0.000 1.094 73 E HN 0.499 nan 8.360 nan 0.000 0.402 74 Y N 2.424 122.724 120.300 0.001 0.000 2.335 74 Y HA 0.192 4.742 4.550 -0.000 0.000 0.323 74 Y C 1.129 176.935 175.900 -0.156 0.000 1.224 74 Y CA -0.402 57.618 58.100 -0.133 0.000 1.241 74 Y CB 1.120 39.306 38.460 -0.456 0.000 1.235 74 Y HN 0.566 nan 8.280 nan 0.000 0.492 75 D N 0.388 120.784 120.400 -0.008 0.000 2.240 75 D HA 0.177 4.817 4.640 -0.000 0.000 0.206 75 D C 0.706 176.971 176.300 -0.057 0.000 0.963 75 D CA 0.908 54.902 54.000 -0.011 0.000 0.863 75 D CB 0.552 41.358 40.800 0.011 0.000 0.973 75 D HN 0.732 nan 8.370 nan 0.000 0.501 76 G N -0.838 107.829 108.800 -0.221 0.000 2.600 76 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 76 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 76 G C -1.814 172.759 174.900 -0.545 0.000 1.408 76 G CA -0.768 44.215 45.100 -0.196 0.000 0.782 76 G HN -0.059 nan 8.290 nan 0.000 0.482 77 F N -0.748 119.183 119.950 -0.033 0.000 2.578 77 F HA 0.651 5.178 4.527 0.000 0.000 0.311 77 F C -0.113 175.642 175.800 -0.076 0.000 1.094 77 F CA -1.011 56.941 58.000 -0.081 0.000 0.923 77 F CB 2.708 41.645 39.000 -0.105 0.000 1.230 77 F HN 0.287 nan 8.300 nan 0.000 0.450 78 V N 2.177 122.135 119.914 0.073 0.000 2.409 78 V HA 0.792 4.912 4.120 -0.000 0.000 0.291 78 V C -0.342 175.758 176.094 0.010 0.000 1.020 78 V CA -0.928 61.378 62.300 0.011 0.000 0.848 78 V CB 1.345 33.135 31.823 -0.055 0.000 0.990 78 V HN 0.913 nan 8.190 nan 0.000 0.430 79 A N 6.611 129.432 122.820 0.001 0.000 2.260 79 A HA 0.884 5.204 4.320 -0.000 0.000 0.314 79 A C -0.746 176.824 177.584 -0.022 0.000 1.257 79 A CA -0.428 51.598 52.037 -0.019 0.000 0.871 79 A CB 0.496 19.474 19.000 -0.037 0.000 1.166 79 A HN 0.815 nan 8.150 nan 0.000 0.522 80 L N 2.441 123.649 121.223 -0.025 0.000 2.346 80 L HA 0.869 5.209 4.340 -0.000 0.000 0.276 80 L C 0.461 177.320 176.870 -0.019 0.000 1.006 80 L CA -0.462 54.365 54.840 -0.021 0.000 0.817 80 L CB 2.278 44.325 42.059 -0.020 0.000 1.272 80 L HN 0.908 nan 8.230 nan 0.000 0.421 81 G N 0.698 109.488 108.800 -0.017 0.000 2.489 81 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 81 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 81 G C -1.582 173.317 174.900 -0.002 0.000 1.487 81 G CA -0.358 44.738 45.100 -0.007 0.000 0.795 81 G HN 0.341 nan 8.290 nan 0.000 0.513 82 T N -0.037 114.545 114.554 0.046 0.000 2.991 82 T HA 0.583 4.933 4.350 -0.000 0.000 0.303 82 T C -0.846 173.936 174.700 0.137 0.000 1.015 82 T CA -0.434 61.702 62.100 0.061 0.000 1.007 82 T CB 1.801 70.703 68.868 0.057 0.000 1.034 82 T HN 0.758 nan 8.240 nan 0.000 0.446 83 V N 4.445 124.406 119.914 0.078 0.000 2.487 83 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 83 V C -0.411 175.861 176.094 0.295 0.000 1.028 83 V CA -0.828 61.546 62.300 0.123 0.000 0.860 83 V CB 1.567 33.310 31.823 -0.133 0.000 0.991 83 V HN 0.803 nan 8.190 nan 0.000 0.427 84 I N 3.687 124.452 120.570 0.324 0.000 2.404 84 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 84 I C 0.300 176.522 176.117 0.176 0.000 0.992 84 I CA -0.865 60.541 61.300 0.177 0.000 1.149 84 I CB 1.854 39.817 38.000 -0.062 0.000 1.315 84 I HN 0.593 nan 8.210 nan 0.000 0.446 85 R N 4.262 124.580 120.500 -0.303 0.000 2.404 85 R HA 0.272 4.612 4.340 -0.000 0.000 0.315 85 R C 0.347 176.531 176.300 -0.194 0.000 1.032 85 R CA 0.324 56.039 56.100 -0.642 0.000 0.992 85 R CB 0.387 30.020 30.300 -1.112 0.000 0.959 85 R HN 0.828 nan 8.270 nan 0.000 0.428 86 G N 2.214 110.996 108.800 -0.029 0.000 3.137 86 G HA2 0.054 4.014 3.960 -0.000 0.000 0.163 86 G HA3 0.054 4.014 3.960 -0.000 0.000 0.163 86 G C -0.061 174.841 174.900 0.004 0.000 1.602 86 G CA -0.200 44.917 45.100 0.028 0.000 1.067 86 G HN 0.623 nan 8.290 nan 0.000 0.568 87 E N -0.452 119.774 120.200 0.044 0.000 2.330 87 E HA 0.120 4.470 4.350 -0.000 0.000 0.200 87 E C 0.884 177.531 176.600 0.079 0.000 0.922 87 E CA 0.233 56.657 56.400 0.041 0.000 0.935 87 E CB -0.001 29.722 29.700 0.039 0.000 0.917 87 E HN 0.236 nan 8.360 nan 0.000 0.491 88 T N 0.977 115.597 114.554 0.109 0.000 2.899 88 T HA 0.006 4.356 4.350 -0.000 0.000 0.295 88 T C 0.582 175.424 174.700 0.236 0.000 1.033 88 T CA -0.158 62.039 62.100 0.162 0.000 1.084 88 T CB 0.571 69.527 68.868 0.147 0.000 0.979 88 T HN 0.066 nan 8.240 nan 0.000 0.532 89 Y N 1.557 121.929 120.300 0.120 0.000 2.639 89 Y HA -0.117 4.433 4.550 -0.000 0.000 0.297 89 Y C 2.314 178.303 175.900 0.147 0.000 1.151 89 Y CA 1.203 59.376 58.100 0.122 0.000 1.335 89 Y CB -0.490 38.017 38.460 0.078 0.000 0.994 89 Y HN 0.853 nan 8.280 nan 0.000 0.548 90 H N -0.816 118.277 119.070 0.039 0.000 2.460 90 H HA -0.252 4.304 4.556 0.000 0.000 0.297 90 H C 1.929 177.189 175.328 -0.113 0.000 1.103 90 H CA 1.747 57.764 56.048 -0.053 0.000 1.292 90 H CB -0.405 29.361 29.762 0.006 0.000 1.376 90 H HN 0.515 nan 8.280 nan 0.000 0.531 91 F N 1.884 121.757 119.950 -0.128 0.000 2.069 91 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 91 F C 1.835 177.464 175.800 -0.285 0.000 1.113 91 F CA 2.164 60.064 58.000 -0.167 0.000 1.214 91 F CB -0.450 38.502 39.000 -0.079 0.000 0.978 91 F HN 0.116 nan 8.300 nan 0.000 0.474 92 D N 0.717 120.905 120.400 -0.354 0.000 2.116 92 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 92 D C 2.399 178.357 176.300 -0.570 0.000 0.998 92 D CA 2.218 55.910 54.000 -0.514 0.000 0.836 92 D CB -0.340 40.052 40.800 -0.679 0.000 0.951 92 D HN 0.369 nan 8.370 nan 0.000 0.449 93 I N 0.203 120.394 120.570 -0.631 0.000 2.113 93 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 93 I C 2.276 178.124 176.117 -0.449 0.000 1.070 93 I CA 0.786 61.802 61.300 -0.473 0.000 1.332 93 I CB -0.355 37.391 38.000 -0.423 0.000 1.044 93 I HN -0.037 nan 8.210 nan 0.000 0.402 94 V N 0.187 119.765 119.914 -0.561 0.000 2.282 94 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 94 V C 2.546 178.390 176.094 -0.416 0.000 1.057 94 V CA 2.254 64.265 62.300 -0.481 0.000 1.032 94 V CB -0.821 30.696 31.823 -0.510 0.000 0.645 94 V HN 0.365 nan 8.190 nan 0.000 0.447 95 S N 0.117 115.498 115.700 -0.530 0.000 2.353 95 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 95 S C 1.942 176.344 174.600 -0.330 0.000 1.035 95 S CA 1.688 59.597 58.200 -0.485 0.000 1.025 95 S CB -0.488 62.276 63.200 -0.727 0.000 0.902 95 S HN 0.621 nan 8.310 nan 0.000 0.440 96 N N 1.094 119.605 118.700 -0.315 0.000 2.039 96 N HA -0.091 4.649 4.740 -0.000 0.000 0.193 96 N C 1.747 177.149 175.510 -0.180 0.000 1.044 96 N CA 1.151 54.073 53.050 -0.215 0.000 0.847 96 N CB -0.567 37.807 38.487 -0.189 0.000 1.030 96 N HN 0.327 nan 8.380 nan 0.000 0.422 97 E N 0.987 121.073 120.200 -0.191 0.000 2.058 97 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 97 E C 2.131 178.639 176.600 -0.153 0.000 0.997 97 E CA 1.151 57.457 56.400 -0.157 0.000 0.801 97 E CB -0.677 28.929 29.700 -0.158 0.000 0.746 97 E HN 0.472 nan 8.360 nan 0.000 0.450 98 S N 0.633 116.228 115.700 -0.175 0.000 2.359 98 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 98 S C 2.476 176.993 174.600 -0.138 0.000 1.039 98 S CA 1.598 59.703 58.200 -0.159 0.000 1.042 98 S CB -0.970 62.127 63.200 -0.170 0.000 0.915 98 S HN 0.286 nan 8.310 nan 0.000 0.439 99 C N 1.532 120.749 119.300 -0.138 0.000 2.440 99 C HA 0.160 4.620 4.460 -0.000 0.000 0.278 99 C C 2.982 177.913 174.990 -0.098 0.000 1.295 99 C CA 0.698 59.649 59.018 -0.111 0.000 1.738 99 C CB -1.352 26.323 27.740 -0.108 0.000 1.987 99 C HN 0.639 nan 8.230 nan 0.000 0.492 100 R N 1.270 121.709 120.500 -0.102 0.000 2.062 100 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 100 R C 2.308 178.555 176.300 -0.088 0.000 1.136 100 R CA 1.781 57.829 56.100 -0.086 0.000 0.948 100 R CB -0.488 29.762 30.300 -0.084 0.000 0.845 100 R HN 0.455 nan 8.270 nan 0.000 0.430 101 A N 1.113 123.873 122.820 -0.100 0.000 1.978 101 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 101 A C 2.193 179.708 177.584 -0.115 0.000 1.170 101 A CA 1.085 53.059 52.037 -0.106 0.000 0.636 101 A CB -0.499 18.430 19.000 -0.119 0.000 0.810 101 A HN 0.391 nan 8.150 nan 0.000 0.448 102 L N -0.956 120.198 121.223 -0.115 0.000 2.072 102 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 102 L C 2.771 179.583 176.870 -0.096 0.000 1.079 102 L CA 1.886 56.655 54.840 -0.117 0.000 0.752 102 L CB -0.600 41.395 42.059 -0.107 0.000 0.906 102 L HN 0.402 nan 8.230 nan 0.000 0.436 103 T N -1.079 113.427 114.554 -0.079 0.000 2.674 103 T HA -0.236 4.114 4.350 -0.000 0.000 0.265 103 T C 1.373 176.035 174.700 -0.063 0.000 1.039 103 T CA 1.796 63.859 62.100 -0.062 0.000 1.150 103 T CB -0.279 68.558 68.868 -0.052 0.000 0.864 103 T HN 0.312 nan 8.240 nan 0.000 0.427 104 D N 0.419 120.779 120.400 -0.067 0.000 2.123 104 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 104 D C 1.955 178.213 176.300 -0.070 0.000 0.992 104 D CA 0.477 54.440 54.000 -0.062 0.000 0.833 104 D CB -0.259 40.505 40.800 -0.061 0.000 0.954 104 D HN 0.046 nan 8.370 nan 0.000 0.455 105 L N 0.619 121.788 121.223 -0.091 0.000 1.990 105 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 105 L C 2.323 179.134 176.870 -0.098 0.000 1.072 105 L CA 2.330 57.104 54.840 -0.110 0.000 0.755 105 L CB -1.200 40.765 42.059 -0.157 0.000 0.889 105 L HN 0.165 nan 8.230 nan 0.000 0.432 106 S N -1.728 113.918 115.700 -0.090 0.000 2.370 106 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 106 S C 1.913 176.487 174.600 -0.042 0.000 1.033 106 S CA 1.724 59.888 58.200 -0.061 0.000 1.011 106 S CB -1.230 61.944 63.200 -0.043 0.000 0.852 106 S HN 0.269 nan 8.310 nan 0.000 0.457 107 V N 2.196 122.082 119.914 -0.046 0.000 2.244 107 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 107 V C 2.882 178.953 176.094 -0.039 0.000 1.042 107 V CA 2.195 64.471 62.300 -0.041 0.000 1.006 107 V CB -1.161 30.637 31.823 -0.042 0.000 0.641 107 V HN 0.534 nan 8.190 nan 0.000 0.446 108 E N 0.134 120.309 120.200 -0.042 0.000 2.219 108 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 108 E C 1.954 178.536 176.600 -0.030 0.000 0.998 108 E CA 1.407 57.785 56.400 -0.037 0.000 0.818 108 E CB -0.051 29.624 29.700 -0.042 0.000 0.741 108 E HN 0.556 nan 8.360 nan 0.000 0.477 109 E N -0.853 119.327 120.200 -0.033 0.000 2.511 109 E HA 0.164 4.514 4.350 -0.000 0.000 0.209 109 E C -0.321 176.280 176.600 0.002 0.000 0.986 109 E CA 0.341 56.730 56.400 -0.018 0.000 0.974 109 E CB 0.657 30.337 29.700 -0.035 0.000 1.030 109 E HN 0.029 nan 8.360 nan 0.000 0.490 110 S N 0.897 116.594 115.700 -0.006 0.000 3.667 110 S HA -0.179 4.291 4.470 -0.000 0.000 0.405 110 S C 0.235 174.860 174.600 0.042 0.000 0.913 110 S CA 0.709 58.912 58.200 0.006 0.000 1.288 110 S CB -2.127 61.075 63.200 0.003 0.000 0.905 110 S HN 0.431 nan 8.310 nan 0.000 0.550 111 I N -2.546 118.054 120.570 0.051 0.000 2.740 111 I HA 0.921 5.091 4.170 -0.000 0.000 0.303 111 I C 0.051 176.242 176.117 0.124 0.000 1.044 111 I CA -1.564 59.811 61.300 0.124 0.000 1.064 111 I CB 2.147 40.249 38.000 0.171 0.000 1.249 111 I HN 0.207 nan 8.210 nan 0.000 0.433 112 A N 6.289 129.210 122.820 0.168 0.000 2.347 112 A HA 0.719 5.039 4.320 -0.000 0.000 0.287 112 A C -0.419 177.267 177.584 0.171 0.000 1.199 112 A CA -0.221 51.891 52.037 0.125 0.000 0.851 112 A CB -0.198 18.856 19.000 0.089 0.000 1.118 112 A HN 0.663 nan 8.150 nan 0.000 0.525 113 I N 2.421 123.053 120.570 0.102 0.000 2.498 113 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 113 I C 0.634 176.775 176.117 0.039 0.000 1.032 113 I CA -0.578 60.777 61.300 0.091 0.000 1.073 113 I CB 2.416 40.434 38.000 0.029 0.000 1.251 113 I HN 0.681 nan 8.210 nan 0.000 0.426 114 G N 3.951 112.772 108.800 0.034 0.000 2.347 114 G HA2 0.174 4.134 3.960 -0.000 0.000 0.314 114 G HA3 0.174 4.134 3.960 -0.000 0.000 0.314 114 G C -0.498 174.410 174.900 0.014 0.000 1.126 114 G CA -0.371 44.733 45.100 0.007 0.000 0.929 114 G HN 0.556 nan 8.290 nan 0.000 0.441 115 N N 2.093 120.806 118.700 0.022 0.000 2.439 115 N HA 0.236 4.976 4.740 -0.000 0.000 0.243 115 N C 0.865 176.396 175.510 0.035 0.000 1.088 115 N CA -0.174 52.885 53.050 0.015 0.000 0.940 115 N CB 1.335 39.827 38.487 0.008 0.000 1.180 115 N HN 0.445 nan 8.380 nan 0.000 0.505 116 G N 3.576 112.385 108.800 0.015 0.000 3.899 116 G HA2 0.227 4.187 3.960 -0.000 0.000 0.293 116 G HA3 0.227 4.187 3.960 -0.000 0.000 0.293 116 G C 0.353 175.246 174.900 -0.010 0.000 1.054 116 G CA -0.273 44.838 45.100 0.019 0.000 0.846 116 G HN 0.568 nan 8.290 nan 0.000 0.525 117 I N 1.881 122.435 120.570 -0.026 0.000 2.308 117 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 117 I C -0.311 175.777 176.117 -0.048 0.000 1.078 117 I CA -0.701 60.571 61.300 -0.047 0.000 1.292 117 I CB 1.164 39.120 38.000 -0.074 0.000 1.423 117 I HN -0.130 nan 8.210 nan 0.000 0.493 118 L N 6.485 127.683 121.223 -0.041 0.000 2.426 118 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 118 L C 0.597 177.452 176.870 -0.025 0.000 1.169 118 L CA 0.731 55.549 54.840 -0.037 0.000 0.836 118 L CB 0.697 42.726 42.059 -0.049 0.000 1.112 118 L HN 0.477 nan 8.230 nan 0.000 0.465 119 T N 3.160 117.714 114.554 0.001 0.000 3.150 119 T HA 0.504 4.854 4.350 -0.000 0.000 0.383 119 T C -0.280 174.541 174.700 0.202 0.000 1.313 119 T CA -0.442 61.695 62.100 0.063 0.000 1.235 119 T CB 0.402 69.244 68.868 -0.044 0.000 1.088 119 T HN 0.401 nan 8.240 nan 0.000 0.556 120 V N 0.511 120.548 119.914 0.205 0.000 3.177 120 V HA 0.724 4.844 4.120 -0.000 0.000 0.319 120 V C 1.021 177.107 176.094 -0.013 0.000 1.125 120 V CA -0.855 61.497 62.300 0.087 0.000 1.029 120 V CB 2.039 33.861 31.823 -0.002 0.000 1.119 120 V HN 0.342 nan 8.190 nan 0.000 0.452 121 E N 1.221 121.361 120.200 -0.100 0.000 2.140 121 E HA 0.138 4.488 4.350 -0.000 0.000 0.191 121 E C 0.282 176.792 176.600 -0.149 0.000 0.973 121 E CA 1.192 57.473 56.400 -0.199 0.000 0.829 121 E CB 0.071 29.685 29.700 -0.144 0.000 0.781 121 E HN 1.022 nan 8.360 nan 0.000 0.466 122 N N -2.142 116.504 118.700 -0.091 0.000 2.647 122 N HA 0.110 4.850 4.740 -0.000 0.000 0.266 122 N C 0.030 175.502 175.510 -0.063 0.000 1.373 122 N CA -0.623 52.386 53.050 -0.068 0.000 0.807 122 N CB 0.466 38.930 38.487 -0.039 0.000 1.513 122 N HN -0.157 nan 8.380 nan 0.000 0.505 123 E N -0.967 119.206 120.200 -0.046 0.000 2.333 123 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 123 E C 0.443 177.122 176.600 0.132 0.000 1.007 123 E CA 1.068 57.454 56.400 -0.023 0.000 0.845 123 E CB 0.172 29.895 29.700 0.039 0.000 0.766 123 E HN 0.493 nan 8.360 nan 0.000 0.507 124 E N 0.254 120.520 120.200 0.111 0.000 2.122 124 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 124 E C 1.926 178.594 176.600 0.114 0.000 0.977 124 E CA 0.600 57.093 56.400 0.154 0.000 0.820 124 E CB -0.145 29.603 29.700 0.079 0.000 0.770 124 E HN 0.385 nan 8.360 nan 0.000 0.462 125 Q N 0.457 120.280 119.800 0.038 0.000 2.084 125 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 125 Q C 2.134 178.132 176.000 -0.003 0.000 0.978 125 Q CA 1.533 57.344 55.803 0.012 0.000 0.844 125 Q CB -0.169 28.560 28.738 -0.015 0.000 0.898 125 Q HN 0.223 nan 8.270 nan 0.000 0.426 126 A N -0.078 122.708 122.820 -0.058 0.000 1.908 126 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 126 A C 1.584 179.057 177.584 -0.184 0.000 1.181 126 A CA 1.307 53.245 52.037 -0.165 0.000 0.627 126 A CB -1.023 17.793 19.000 -0.307 0.000 0.818 126 A HN 0.556 nan 8.150 nan 0.000 0.445 127 W N -0.671 120.606 121.300 -0.037 0.000 2.402 127 W HA -0.049 4.611 4.660 0.000 0.000 0.286 127 W C 2.142 178.649 176.519 -0.019 0.000 1.221 127 W CA 1.001 58.332 57.345 -0.025 0.000 1.257 127 W CB -0.131 29.314 29.460 -0.025 0.000 1.120 127 W HN 0.125 nan 8.180 nan 0.000 0.551 128 V N 0.351 120.377 119.914 0.187 0.000 2.667 128 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 128 V C 1.985 178.113 176.094 0.055 0.000 1.065 128 V CA 1.658 64.021 62.300 0.106 0.000 1.083 128 V CB -0.506 31.353 31.823 0.060 0.000 0.692 128 V HN 0.176 nan 8.190 nan 0.000 0.468 129 R N -0.212 120.301 120.500 0.021 0.000 2.128 129 R HA 0.195 4.535 4.340 -0.000 0.000 0.211 129 R C 2.418 178.708 176.300 -0.016 0.000 1.067 129 R CA 1.036 57.125 56.100 -0.018 0.000 1.010 129 R CB -0.394 29.878 30.300 -0.048 0.000 0.922 129 R HN 0.458 nan 8.270 nan 0.000 0.457 130 A N 1.812 124.609 122.820 -0.039 0.000 1.873 130 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 130 A C 0.883 178.489 177.584 0.036 0.000 1.186 130 A CA 0.637 52.638 52.037 -0.061 0.000 0.616 130 A CB -0.303 18.548 19.000 -0.247 0.000 0.823 130 A HN 0.147 nan 8.150 nan 0.000 0.442 131 R N -0.250 120.331 120.500 0.134 0.000 2.522 131 R HA 0.114 4.454 4.340 -0.000 0.000 0.284 131 R C 1.232 177.591 176.300 0.097 0.000 1.032 131 R CA 0.097 56.296 56.100 0.166 0.000 1.049 131 R CB 0.376 30.809 30.300 0.222 0.000 0.956 131 R HN 0.512 nan 8.270 nan 0.000 0.422 132 R N 1.961 122.512 120.500 0.085 0.000 2.115 132 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 132 R C 0.448 176.782 176.300 0.057 0.000 1.111 132 R CA 1.391 57.529 56.100 0.063 0.000 0.976 132 R CB 0.242 30.576 30.300 0.056 0.000 0.870 132 R HN 0.503 nan 8.270 nan 0.000 0.445 133 E N 0.541 120.777 120.200 0.059 0.000 2.438 133 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 133 E C -0.448 176.179 176.600 0.044 0.000 1.110 133 E CA 0.295 56.723 56.400 0.046 0.000 0.893 133 E CB 0.108 29.832 29.700 0.040 0.000 0.990 133 E HN 0.307 nan 8.360 nan 0.000 0.490 134 D N -1.860 118.570 120.400 0.050 0.000 3.808 134 D HA 0.151 4.791 4.640 -0.000 0.000 0.179 134 D C 1.301 177.619 176.300 0.030 0.000 1.365 134 D CA 0.402 54.427 54.000 0.042 0.000 1.305 134 D CB 0.168 41.004 40.800 0.060 0.000 1.303 134 D HN -0.103 nan 8.370 nan 0.000 0.438 135 K N 0.549 120.960 120.400 0.019 0.000 2.365 135 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 135 K C 0.657 177.257 176.600 -0.000 0.000 1.045 135 K CA 1.547 57.827 56.287 -0.012 0.000 0.962 135 K CB -0.784 31.692 32.500 -0.040 0.000 0.759 135 K HN 0.531 nan 8.250 nan 0.000 0.469 136 D N -0.451 119.968 120.400 0.031 0.000 2.692 136 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 136 D C 1.042 177.388 176.300 0.076 0.000 1.172 136 D CA 0.920 54.953 54.000 0.055 0.000 0.636 136 D CB -0.831 40.012 40.800 0.071 0.000 1.028 136 D HN 0.426 nan 8.370 nan 0.000 0.419 137 K N -0.480 119.940 120.400 0.035 0.000 2.103 137 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 137 K C 2.243 178.911 176.600 0.113 0.000 1.048 137 K CA 1.355 57.677 56.287 0.058 0.000 0.930 137 K CB -0.809 31.683 32.500 -0.013 0.000 0.716 137 K HN 0.484 nan 8.250 nan 0.000 0.444 138 G N 0.688 109.523 108.800 0.057 0.000 2.440 138 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 138 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 138 G C 1.710 176.636 174.900 0.042 0.000 1.154 138 G CA 1.200 46.320 45.100 0.035 0.000 0.767 138 G HN 0.442 nan 8.290 nan 0.000 0.552 139 G N 0.025 108.862 108.800 0.062 0.000 2.403 139 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 139 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 139 G C 1.591 176.536 174.900 0.076 0.000 1.154 139 G CA 0.705 45.834 45.100 0.048 0.000 0.784 139 G HN 0.334 nan 8.290 nan 0.000 0.538 140 F N 2.470 122.411 119.950 -0.015 0.000 2.095 140 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 140 F C 2.807 178.598 175.800 -0.015 0.000 1.104 140 F CA 1.574 59.567 58.000 -0.011 0.000 1.232 140 F CB -0.192 38.802 39.000 -0.009 0.000 0.987 140 F HN 0.224 nan 8.300 nan 0.000 0.475 141 A N 0.144 123.052 122.820 0.146 0.000 1.902 141 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 141 A C 2.389 179.944 177.584 -0.048 0.000 1.181 141 A CA 1.784 53.847 52.037 0.043 0.000 0.623 141 A CB -1.542 17.497 19.000 0.065 0.000 0.818 141 A HN 0.505 nan 8.150 nan 0.000 0.443 142 A N -0.203 122.587 122.820 -0.050 0.000 1.902 142 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 142 A C 2.232 179.761 177.584 -0.092 0.000 1.181 142 A CA 1.495 53.487 52.037 -0.075 0.000 0.623 142 A CB -0.465 18.484 19.000 -0.084 0.000 0.818 142 A HN 0.539 nan 8.150 nan 0.000 0.443 143 R N -0.533 119.893 120.500 -0.123 0.000 2.120 143 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 143 R C 2.422 178.614 176.300 -0.180 0.000 1.123 143 R CA 1.022 57.033 56.100 -0.148 0.000 0.975 143 R CB -0.421 29.771 30.300 -0.180 0.000 0.866 143 R HN 0.535 nan 8.270 nan 0.000 0.446 144 A N 1.360 124.040 122.820 -0.234 0.000 1.877 144 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 144 A C 2.399 179.928 177.584 -0.091 0.000 1.186 144 A CA 1.656 53.575 52.037 -0.197 0.000 0.620 144 A CB -0.721 18.163 19.000 -0.193 0.000 0.822 144 A HN 0.377 nan 8.150 nan 0.000 0.443 145 A N -0.269 122.513 122.820 -0.063 0.000 1.908 145 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 145 A C 2.216 179.787 177.584 -0.022 0.000 1.181 145 A CA 1.652 53.676 52.037 -0.022 0.000 0.627 145 A CB -0.684 18.305 19.000 -0.018 0.000 0.818 145 A HN 0.484 nan 8.150 nan 0.000 0.445 146 L N -1.035 120.164 121.223 -0.040 0.000 1.976 146 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 146 L C 2.874 179.730 176.870 -0.024 0.000 1.071 146 L CA 1.967 56.790 54.840 -0.028 0.000 0.746 146 L CB -1.089 40.950 42.059 -0.034 0.000 0.890 146 L HN 0.353 nan 8.230 nan 0.000 0.432 147 T N -0.394 114.134 114.554 -0.043 0.000 2.665 147 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 147 T C 1.940 176.638 174.700 -0.003 0.000 1.035 147 T CA 1.482 63.562 62.100 -0.034 0.000 1.151 147 T CB -0.135 68.697 68.868 -0.060 0.000 0.862 147 T HN 0.140 nan 8.240 nan 0.000 0.438 148 M N 0.342 119.943 119.600 0.002 0.000 2.175 148 M HA 0.093 4.573 4.480 -0.000 0.000 0.264 148 M C 2.348 178.678 176.300 0.049 0.000 1.063 148 M CA 1.166 56.487 55.300 0.034 0.000 1.119 148 M CB -1.169 31.451 32.600 0.032 0.000 1.377 148 M HN 0.285 nan 8.290 nan 0.000 0.415 149 I N -0.197 120.393 120.570 0.034 0.000 2.264 149 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 149 I C 2.454 178.594 176.117 0.038 0.000 1.111 149 I CA 1.329 62.651 61.300 0.038 0.000 1.382 149 I CB -0.809 37.204 38.000 0.022 0.000 1.060 149 I HN 0.329 nan 8.210 nan 0.000 0.418 150 G N 0.814 109.628 108.800 0.025 0.000 2.404 150 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 150 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 150 G C 1.681 176.597 174.900 0.027 0.000 1.174 150 G CA 0.249 45.358 45.100 0.015 0.000 0.780 150 G HN 0.240 nan 8.290 nan 0.000 0.537 151 L N -0.143 121.113 121.223 0.055 0.000 2.083 151 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 151 L C 2.947 179.958 176.870 0.234 0.000 1.083 151 L CA 1.050 55.959 54.840 0.116 0.000 0.752 151 L CB -0.302 41.869 42.059 0.188 0.000 0.899 151 L HN 0.206 nan 8.230 nan 0.000 0.433 152 R N 0.370 120.974 120.500 0.173 0.000 2.120 152 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 152 R C 2.230 178.620 176.300 0.150 0.000 1.123 152 R CA 1.391 57.594 56.100 0.171 0.000 0.975 152 R CB 0.095 30.459 30.300 0.107 0.000 0.866 152 R HN 0.290 nan 8.270 nan 0.000 0.446 153 K N -0.011 120.444 120.400 0.093 0.000 2.021 153 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 153 K C 2.010 178.634 176.600 0.039 0.000 1.047 153 K CA 1.038 57.360 56.287 0.059 0.000 0.943 153 K CB -0.104 32.413 32.500 0.029 0.000 0.725 153 K HN 0.001 nan 8.250 nan 0.000 0.439 154 K N 0.333 120.723 120.400 -0.017 0.000 2.218 154 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 154 K C 1.620 178.130 176.600 -0.150 0.000 1.046 154 K CA 1.388 57.603 56.287 -0.120 0.000 0.933 154 K CB -0.036 32.324 32.500 -0.233 0.000 0.728 154 K HN 0.093 nan 8.250 nan 0.000 0.454 155 F N -0.363 119.590 119.950 0.006 0.000 2.569 155 F HA 0.106 4.633 4.527 0.000 0.000 0.295 155 F C 1.357 177.161 175.800 0.007 0.000 1.115 155 F CA 0.562 58.566 58.000 0.006 0.000 1.450 155 F CB 0.601 39.605 39.000 0.007 0.000 1.107 155 F HN 0.252 nan 8.300 nan 0.000 0.563 156 G N 1.143 110.052 108.800 0.181 0.000 2.212 156 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.255 156 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.255 156 G C 0.194 175.158 174.900 0.106 0.000 1.062 156 G CA -0.122 45.045 45.100 0.111 0.000 0.815 156 G HN 0.601 nan 8.290 nan 0.000 0.497 157 A N 0.000 122.891 122.820 0.119 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 52.080 52.037 0.072 0.000 0.836 157 A CB 0.000 19.038 19.000 0.063 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486