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 1d7a_1_B DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 7 G C 0.000 174.891 174.900 -0.015 0.000 0.946 7 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 8 A N 2.257 125.082 122.820 0.008 0.000 2.491 8 A HA 0.535 4.868 4.320 0.021 0.000 0.261 8 A C 1.212 178.878 177.584 0.137 0.000 1.101 8 A CA -0.005 52.077 52.037 0.075 0.000 0.772 8 A CB 0.219 19.318 19.000 0.166 0.000 1.043 8 A HN 0.733 nan 8.150 nan 0.000 0.501 9 R N 1.677 122.233 120.500 0.093 0.000 2.334 9 R HA 0.206 4.558 4.340 0.021 0.000 0.212 9 R C -0.110 176.293 176.300 0.170 0.000 0.897 9 R CA 0.266 56.438 56.100 0.121 0.000 1.056 9 R CB 0.619 30.941 30.300 0.036 0.000 1.046 9 R HN 0.485 nan 8.270 nan 0.000 0.513 10 V N 0.487 120.455 119.914 0.089 0.000 2.638 10 V HA 0.725 4.858 4.120 0.021 0.000 0.306 10 V C -1.479 174.560 176.094 -0.092 0.000 1.052 10 V CA -0.790 61.496 62.300 -0.022 0.000 0.885 10 V CB 1.720 33.446 31.823 -0.162 0.000 0.999 10 V HN 0.116 nan 8.190 nan 0.000 0.424 11 A N 7.323 129.993 122.820 -0.251 0.000 2.318 11 A HA 0.858 5.190 4.320 0.021 0.000 0.324 11 A C -0.698 176.876 177.584 -0.015 0.000 1.170 11 A CA -0.610 51.269 52.037 -0.264 0.000 0.810 11 A CB 0.866 19.492 19.000 -0.624 0.000 1.198 11 A HN 0.836 nan 8.150 nan 0.000 0.484 12 I N 4.010 124.603 120.570 0.038 0.000 2.359 12 I HA 0.384 4.567 4.170 0.021 0.000 0.284 12 I C 0.044 176.146 176.117 -0.025 0.000 1.018 12 I CA -0.633 60.707 61.300 0.067 0.000 1.173 12 I CB 1.297 39.396 38.000 0.166 0.000 1.326 12 I HN 0.568 nan 8.210 nan 0.000 0.462 16 S N -0.158 115.540 115.700 -0.004 0.000 2.588 16 S HA 0.403 4.886 4.470 0.021 0.000 0.275 16 S C 0.619 175.237 174.600 0.029 0.000 1.130 16 S CA -0.370 57.834 58.200 0.007 0.000 0.855 16 S CB 2.060 65.270 63.200 0.016 0.000 1.116 16 S HN 0.450 nan 8.310 nan 0.000 0.472 17 K N 0.167 120.579 120.400 0.020 0.000 2.362 17 K HA -0.044 4.289 4.320 0.021 0.000 0.200 17 K C 1.498 178.161 176.600 0.105 0.000 1.046 17 K CA 1.527 57.836 56.287 0.036 0.000 0.952 17 K CB -0.343 32.151 32.500 -0.010 0.000 0.753 17 K HN 0.507 nan 8.250 nan 0.000 0.466 18 S N 0.748 116.495 115.700 0.077 0.000 2.561 18 S HA -0.037 4.446 4.470 0.021 0.000 0.225 18 S C 0.973 175.629 174.600 0.094 0.000 0.977 18 S CA 0.522 58.772 58.200 0.082 0.000 0.926 18 S CB 0.025 63.254 63.200 0.048 0.000 0.769 18 S HN 0.205 nan 8.310 nan 0.000 0.533 19 D N 0.450 120.914 120.400 0.106 0.000 2.348 19 D HA 0.029 4.681 4.640 0.021 0.000 0.211 19 D C 1.199 177.585 176.300 0.144 0.000 0.998 19 D CA 0.091 54.148 54.000 0.095 0.000 0.873 19 D CB -0.351 40.493 40.800 0.073 0.000 0.925 19 D HN 0.579 nan 8.370 nan 0.000 0.524 20 W N 1.944 123.237 121.300 -0.012 0.000 2.350 20 W HA -0.214 4.456 4.660 0.017 0.000 0.289 20 W C 1.801 178.318 176.519 -0.004 0.000 1.215 20 W CA 1.375 58.709 57.345 -0.018 0.000 1.236 20 W CB 0.163 29.604 29.460 -0.031 0.000 1.130 20 W HN -0.023 nan 8.180 nan 0.000 0.541 21 A N 0.516 123.306 122.820 -0.049 0.000 2.024 21 A HA -0.107 4.226 4.320 0.021 0.000 0.220 21 A C 1.227 178.780 177.584 -0.051 0.000 1.164 21 A CA 1.789 53.764 52.037 -0.103 0.000 0.643 21 A CB -0.865 18.144 19.000 0.014 0.000 0.806 21 A HN 0.198 nan 8.150 nan 0.000 0.451 25 F N 2.005 121.702 119.950 -0.421 0.000 2.558 25 F HA 0.296 4.836 4.527 0.023 0.000 0.298 25 F C 2.403 178.023 175.800 -0.300 0.000 1.119 25 F CA 1.157 58.985 58.000 -0.286 0.000 1.451 25 F CB 0.200 39.068 39.000 -0.221 0.000 1.091 25 F HN 0.381 nan 8.300 nan 0.000 0.563 26 A N 0.080 122.787 122.820 -0.189 0.000 1.872 26 A HA 0.050 4.382 4.320 0.021 0.000 0.214 26 A C 2.398 179.704 177.584 -0.464 0.000 1.187 26 A CA 1.346 53.194 52.037 -0.316 0.000 0.614 26 A CB -1.146 17.730 19.000 -0.207 0.000 0.826 26 A HN 0.251 nan 8.150 nan 0.000 0.442 27 A N -0.203 122.447 122.820 -0.284 0.000 1.933 27 A HA -0.173 4.159 4.320 0.021 0.000 0.218 27 A C 2.003 179.483 177.584 -0.174 0.000 1.175 27 A CA 1.746 53.658 52.037 -0.209 0.000 0.628 27 A CB -0.528 18.532 19.000 0.099 0.000 0.814 27 A HN 0.679 nan 8.150 nan 0.000 0.444 28 E N -0.236 119.843 120.200 -0.202 0.000 2.153 28 E HA -0.174 4.189 4.350 0.021 0.000 0.194 28 E C 1.679 178.195 176.600 -0.139 0.000 0.988 28 E CA 1.147 57.464 56.400 -0.137 0.000 0.811 28 E CB -0.114 29.485 29.700 -0.167 0.000 0.746 28 E HN 0.500 nan 8.360 nan 0.000 0.466 29 I N 0.429 120.831 120.570 -0.280 0.000 2.315 29 I HA -0.214 3.969 4.170 0.021 0.000 0.248 29 I C 2.060 178.007 176.117 -0.282 0.000 1.117 29 I CA 1.238 62.309 61.300 -0.383 0.000 1.404 29 I CB -1.087 36.560 38.000 -0.588 0.000 1.071 29 I HN 0.209 nan 8.210 nan 0.000 0.419 30 F N 1.277 121.110 119.950 -0.195 0.000 2.234 30 F HA -0.153 4.384 4.527 0.017 0.000 0.299 30 F C 2.496 178.292 175.800 -0.008 0.000 1.087 30 F CA 0.528 58.448 58.000 -0.134 0.000 1.340 30 F CB -0.145 38.686 39.000 -0.281 0.000 1.031 30 F HN 0.132 nan 8.300 nan 0.000 0.500 31 E N 0.825 121.137 120.200 0.186 0.000 2.051 31 E HA -0.201 4.162 4.350 0.021 0.000 0.192 31 E C 2.163 178.826 176.600 0.106 0.000 0.991 31 E CA 1.357 57.857 56.400 0.167 0.000 0.799 31 E CB -0.163 29.613 29.700 0.126 0.000 0.748 31 E HN 0.440 nan 8.360 nan 0.000 0.449 32 I N 0.755 121.358 120.570 0.056 0.000 2.252 32 I HA -0.237 3.946 4.170 0.021 0.000 0.245 32 I C 1.987 178.131 176.117 0.045 0.000 1.102 32 I CA 0.991 62.322 61.300 0.052 0.000 1.385 32 I CB -0.078 37.945 38.000 0.038 0.000 1.064 32 I HN 0.100 nan 8.210 nan 0.000 0.414 33 L N 0.457 121.686 121.223 0.010 0.000 2.591 33 L HA 0.067 4.420 4.340 0.021 0.000 0.228 33 L C 0.455 177.374 176.870 0.081 0.000 1.133 33 L CA -0.017 54.838 54.840 0.025 0.000 0.880 33 L CB -0.572 41.479 42.059 -0.014 0.000 1.033 33 L HN 0.393 nan 8.230 nan 0.000 0.450 34 N N 0.887 119.650 118.700 0.104 0.000 2.696 34 N HA -0.181 4.572 4.740 0.021 0.000 0.256 34 N C -1.168 174.400 175.510 0.097 0.000 1.031 34 N CA 0.270 53.382 53.050 0.102 0.000 0.730 34 N CB -1.121 37.411 38.487 0.075 0.000 0.894 34 N HN 0.024 nan 8.380 nan 0.000 0.544 35 V N 2.031 122.025 119.914 0.133 0.000 2.409 35 V HA 0.491 4.624 4.120 0.021 0.000 0.291 35 V C -1.896 174.220 176.094 0.036 0.000 1.020 35 V CA -1.470 60.852 62.300 0.036 0.000 0.848 35 V CB 1.876 33.671 31.823 -0.046 0.000 0.990 35 V HN 0.210 nan 8.190 nan 0.000 0.430 36 P HA 0.233 nan 4.420 nan 0.000 0.267 36 P C -0.819 176.448 177.300 -0.055 0.000 1.205 36 P CA 0.341 63.420 63.100 -0.036 0.000 0.765 36 P CB 0.226 31.908 31.700 -0.031 0.000 0.828 37 H N 0.548 119.573 119.070 -0.075 0.000 3.016 37 H HA 0.478 5.045 4.556 0.019 0.000 0.362 37 H C -1.519 173.872 175.328 0.104 0.000 1.233 37 H CA -0.865 55.144 56.048 -0.066 0.000 1.124 37 H CB 1.269 30.917 29.762 -0.191 0.000 1.850 37 H HN 0.434 nan 8.280 nan 0.000 0.549 38 H N 1.030 120.154 119.070 0.090 0.000 2.469 38 H HA 0.572 5.140 4.556 0.020 0.000 0.342 38 H C -1.388 174.004 175.328 0.108 0.000 1.115 38 H CA -0.516 55.578 56.048 0.075 0.000 1.204 38 H CB 1.370 31.227 29.762 0.158 0.000 1.492 38 H HN 0.449 nan 8.280 nan 0.000 0.499 39 V N 5.100 124.791 119.914 -0.371 0.000 2.540 39 V HA 0.405 4.538 4.120 0.021 0.000 0.302 39 V C -0.313 175.451 176.094 -0.550 0.000 1.035 39 V CA -0.688 61.436 62.300 -0.294 0.000 0.873 39 V CB 1.425 33.187 31.823 -0.103 0.000 0.992 39 V HN 0.917 nan 8.190 nan 0.000 0.428 40 E N 2.745 122.702 120.200 -0.405 0.000 2.390 40 E HA 0.597 4.960 4.350 0.021 0.000 0.280 40 E C -2.026 174.431 176.600 -0.238 0.000 0.992 40 E CA -0.613 55.583 56.400 -0.341 0.000 0.790 40 E CB 2.604 32.102 29.700 -0.337 0.000 1.248 40 E HN 0.385 nan 8.360 nan 0.000 0.447 41 V N 3.195 122.997 119.914 -0.186 0.000 2.364 41 V HA 0.383 4.516 4.120 0.021 0.000 0.272 41 V C -0.598 175.412 176.094 -0.140 0.000 1.036 41 V CA -0.506 61.712 62.300 -0.138 0.000 0.880 41 V CB 1.149 32.910 31.823 -0.103 0.000 0.991 41 V HN 0.438 nan 8.190 nan 0.000 0.460 42 V N 4.253 124.071 119.914 -0.159 0.000 2.409 42 V HA 0.400 4.533 4.120 0.021 0.000 0.290 42 V C 0.071 176.104 176.094 -0.101 0.000 1.017 42 V CA -0.299 61.912 62.300 -0.149 0.000 0.841 42 V CB 1.977 33.637 31.823 -0.272 0.000 1.003 42 V HN 0.815 nan 8.190 nan 0.000 0.426 43 S N 3.590 119.248 115.700 -0.069 0.000 2.438 43 S HA 0.602 5.085 4.470 0.021 0.000 0.293 43 S C 1.193 175.743 174.600 -0.084 0.000 1.141 43 S CA 0.155 58.310 58.200 -0.074 0.000 1.080 43 S CB 1.634 64.809 63.200 -0.042 0.000 0.978 43 S HN 0.958 nan 8.310 nan 0.000 0.479 44 A N 4.033 126.746 122.820 -0.177 0.000 1.969 44 A HA 0.015 4.347 4.320 0.021 0.000 0.218 44 A C 1.448 178.942 177.584 -0.151 0.000 1.169 44 A CA 1.396 53.315 52.037 -0.196 0.000 0.635 44 A CB -0.699 18.111 19.000 -0.316 0.000 0.810 44 A HN 1.013 nan 8.150 nan 0.000 0.445 45 H N -2.037 117.035 119.070 0.004 0.000 2.516 45 H HA 0.198 4.767 4.556 0.022 0.000 0.284 45 H C 2.238 177.557 175.328 -0.015 0.000 0.999 45 H CA 0.440 56.483 56.048 -0.009 0.000 1.303 45 H CB 0.276 30.018 29.762 -0.034 0.000 1.452 45 H HN 0.319 nan 8.280 nan 0.000 0.530 46 R N 0.538 121.086 120.500 0.080 0.000 2.140 46 R HA 0.036 4.388 4.340 0.021 0.000 0.213 46 R C 0.409 176.718 176.300 0.016 0.000 1.059 46 R CA 1.438 57.561 56.100 0.039 0.000 1.000 46 R CB 0.534 30.848 30.300 0.024 0.000 0.910 46 R HN 0.196 nan 8.270 nan 0.000 0.455 47 T N -1.771 112.786 114.554 0.006 0.000 3.504 47 T HA 0.254 4.617 4.350 0.021 0.000 0.286 47 T C -2.127 172.573 174.700 -0.001 0.000 1.530 47 T CA -1.584 60.517 62.100 0.001 0.000 1.652 47 T CB 1.340 70.209 68.868 0.002 0.000 0.895 47 T HN -0.114 nan 8.240 nan 0.000 0.674 48 P HA -0.057 nan 4.420 nan 0.000 0.220 48 P C 0.706 177.938 177.300 -0.113 0.000 1.148 48 P CA 0.948 64.009 63.100 -0.065 0.000 0.803 48 P CB 0.357 31.998 31.700 -0.098 0.000 0.782 49 D N 0.340 120.696 120.400 -0.074 0.000 2.123 49 D HA -0.118 4.535 4.640 0.021 0.000 0.200 49 D C 2.024 178.377 176.300 0.089 0.000 0.976 49 D CA 1.046 55.026 54.000 -0.034 0.000 0.831 49 D CB -0.294 40.496 40.800 -0.017 0.000 0.974 49 D HN 0.266 nan 8.370 nan 0.000 0.469 50 K N 0.872 121.324 120.400 0.085 0.000 2.148 50 K HA -0.074 4.259 4.320 0.021 0.000 0.204 50 K C 2.279 179.006 176.600 0.211 0.000 1.050 50 K CA 0.375 56.741 56.287 0.131 0.000 0.942 50 K CB -0.119 32.431 32.500 0.082 0.000 0.724 50 K HN 0.071 nan 8.250 nan 0.000 0.446 51 L N 0.320 121.662 121.223 0.199 0.000 2.042 51 L HA -0.186 4.167 4.340 0.021 0.000 0.210 51 L C 1.978 179.116 176.870 0.447 0.000 1.076 51 L CA 1.292 56.303 54.840 0.286 0.000 0.749 51 L CB -0.238 41.965 42.059 0.240 0.000 0.893 51 L HN 0.141 nan 8.230 nan 0.000 0.432 52 F N 0.264 120.284 119.950 0.116 0.000 2.113 52 F HA -0.195 4.344 4.527 0.021 0.000 0.297 52 F C 3.040 178.897 175.800 0.095 0.000 1.103 52 F CA 1.284 59.341 58.000 0.095 0.000 1.248 52 F CB -1.172 37.867 39.000 0.065 0.000 0.999 52 F HN 0.287 nan 8.300 nan 0.000 0.475 53 S N -0.067 115.810 115.700 0.294 0.000 2.368 53 S HA -0.268 4.215 4.470 0.021 0.000 0.225 53 S C 2.066 176.762 174.600 0.159 0.000 1.030 53 S CA 1.084 59.393 58.200 0.181 0.000 0.999 53 S CB -1.622 61.673 63.200 0.159 0.000 0.844 53 S HN 0.326 nan 8.310 nan 0.000 0.459 54 F N 3.242 123.258 119.950 0.110 0.000 2.095 54 F HA 0.017 4.556 4.527 0.020 0.000 0.298 54 F C 2.534 178.392 175.800 0.097 0.000 1.104 54 F CA 1.126 59.193 58.000 0.110 0.000 1.232 54 F CB -0.977 38.094 39.000 0.117 0.000 0.987 54 F HN 0.287 nan 8.300 nan 0.000 0.475 55 A N 0.184 123.026 122.820 0.036 0.000 1.877 55 A HA -0.193 4.140 4.320 0.021 0.000 0.216 55 A C 2.102 179.595 177.584 -0.151 0.000 1.186 55 A CA 1.815 53.800 52.037 -0.087 0.000 0.620 55 A CB -0.999 18.014 19.000 0.022 0.000 0.822 55 A HN 0.569 nan 8.150 nan 0.000 0.443 56 E N 0.256 120.393 120.200 -0.104 0.000 2.118 56 E HA -0.150 4.213 4.350 0.021 0.000 0.195 56 E C 1.956 178.492 176.600 -0.108 0.000 0.992 56 E CA 1.542 57.882 56.400 -0.100 0.000 0.804 56 E CB -0.179 29.485 29.700 -0.059 0.000 0.741 56 E HN 0.757 nan 8.360 nan 0.000 0.458 57 S N -0.356 115.268 115.700 -0.127 0.000 2.577 57 S HA 0.337 4.820 4.470 0.021 0.000 0.219 57 S C 1.754 176.230 174.600 -0.206 0.000 0.962 57 S CA 0.166 58.282 58.200 -0.140 0.000 0.921 57 S CB 0.707 63.847 63.200 -0.100 0.000 0.789 57 S HN 0.248 nan 8.310 nan 0.000 0.497 58 A N 2.385 125.053 122.820 -0.252 0.000 1.902 58 A HA -0.103 4.230 4.320 0.021 0.000 0.217 58 A C 2.179 179.680 177.584 -0.138 0.000 1.181 58 A CA 1.542 53.464 52.037 -0.192 0.000 0.623 58 A CB -0.578 18.297 19.000 -0.207 0.000 0.818 58 A HN 0.630 nan 8.150 nan 0.000 0.443 59 E N -0.463 119.663 120.200 -0.123 0.000 2.047 59 E HA -0.199 4.164 4.350 0.021 0.000 0.191 59 E C 2.022 178.531 176.600 -0.152 0.000 0.987 59 E CA 1.425 57.759 56.400 -0.110 0.000 0.799 59 E CB -0.175 29.476 29.700 -0.082 0.000 0.752 59 E HN 0.721 nan 8.360 nan 0.000 0.449 60 E N 0.884 120.991 120.200 -0.154 0.000 2.110 60 E HA -0.140 4.223 4.350 0.021 0.000 0.193 60 E C 1.337 177.805 176.600 -0.220 0.000 0.988 60 E CA 0.955 57.262 56.400 -0.154 0.000 0.804 60 E CB -0.183 29.443 29.700 -0.124 0.000 0.745 60 E HN 0.258 nan 8.360 nan 0.000 0.458 61 N N -0.452 118.057 118.700 -0.318 0.000 2.571 61 N HA -0.006 4.747 4.740 0.021 0.000 0.189 61 N C 0.629 175.758 175.510 -0.634 0.000 1.154 61 N CA 0.280 53.035 53.050 -0.492 0.000 0.907 61 N CB 0.311 38.408 38.487 -0.651 0.000 0.977 61 N HN 0.286 nan 8.380 nan 0.000 0.449 62 G N 0.207 108.746 108.800 -0.435 0.000 2.143 62 G HA2 -0.300 3.673 3.960 0.021 0.000 0.249 62 G HA3 -0.300 3.673 3.960 0.021 0.000 0.249 62 G C -0.259 174.498 174.900 -0.238 0.000 0.981 62 G CA -0.316 44.597 45.100 -0.312 0.000 0.665 62 G HN 0.406 nan 8.290 nan 0.000 0.528 63 Y N 0.148 120.405 120.300 -0.073 0.000 2.346 63 Y HA 0.430 4.992 4.550 0.020 0.000 0.330 63 Y C 1.733 177.609 175.900 -0.040 0.000 1.178 63 Y CA 0.019 58.091 58.100 -0.046 0.000 1.331 63 Y CB 0.770 39.208 38.460 -0.037 0.000 1.253 63 Y HN 0.183 nan 8.280 nan 0.000 0.529 64 Q N 1.275 121.170 119.800 0.158 0.000 2.214 64 Q HA 0.287 4.640 4.340 0.021 0.000 0.229 64 Q C -1.051 174.996 176.000 0.078 0.000 0.835 64 Q CA 0.086 55.935 55.803 0.077 0.000 0.953 64 Q CB 1.443 30.205 28.738 0.041 0.000 1.131 64 Q HN 0.426 nan 8.270 nan 0.000 0.501 65 V N 1.163 121.135 119.914 0.097 0.000 2.924 65 V HA 0.415 4.548 4.120 0.021 0.000 0.300 65 V C -1.232 174.903 176.094 0.070 0.000 1.227 65 V CA -0.651 61.697 62.300 0.081 0.000 0.954 65 V CB 2.481 34.356 31.823 0.086 0.000 1.055 65 V HN 0.084 nan 8.190 nan 0.000 0.429 66 I N 4.653 125.267 120.570 0.074 0.000 2.436 66 I HA 0.545 4.728 4.170 0.021 0.000 0.289 66 I C -0.854 175.314 176.117 0.085 0.000 1.010 66 I CA -0.489 60.858 61.300 0.079 0.000 1.098 66 I CB 2.109 40.184 38.000 0.126 0.000 1.266 66 I HN 0.436 nan 8.210 nan 0.000 0.434 67 I N 5.824 126.445 120.570 0.084 0.000 2.354 67 I HA 0.505 4.687 4.170 0.021 0.000 0.286 67 I C 0.075 176.225 176.117 0.054 0.000 1.007 67 I CA -0.327 61.018 61.300 0.074 0.000 1.167 67 I CB 1.469 39.525 38.000 0.093 0.000 1.320 67 I HN 0.594 nan 8.210 nan 0.000 0.458 68 A N 5.133 127.980 122.820 0.046 0.000 2.287 68 A HA 0.815 5.147 4.320 0.021 0.000 0.317 68 A C 0.052 177.651 177.584 0.024 0.000 1.220 68 A CA -0.475 51.580 52.037 0.029 0.000 0.835 68 A CB 1.029 20.053 19.000 0.039 0.000 1.180 68 A HN 0.763 nan 8.150 nan 0.000 0.500 69 G N 0.506 109.316 108.800 0.016 0.000 2.416 69 G HA2 0.822 4.794 3.960 0.021 0.000 0.329 69 G HA3 0.822 4.794 3.960 0.021 0.000 0.329 69 G C -0.426 174.481 174.900 0.011 0.000 1.173 69 G CA 0.031 45.141 45.100 0.017 0.000 0.929 69 G HN 1.835 nan 8.290 nan 0.000 0.475 70 A N 0.146 122.974 122.820 0.012 0.000 2.597 70 A HA 0.925 5.257 4.320 0.021 0.000 0.292 70 A C -0.234 177.357 177.584 0.012 0.000 1.057 70 A CA -0.022 52.020 52.037 0.007 0.000 0.674 70 A CB 1.238 20.238 19.000 0.000 0.000 1.278 70 A HN 1.879 nan 8.150 nan 0.000 0.416 71 G N -1.145 107.660 108.800 0.008 0.000 2.730 71 G HA2 0.849 4.821 3.960 0.021 0.000 0.289 71 G HA3 0.849 4.821 3.960 0.021 0.000 0.289 71 G C 0.640 175.546 174.900 0.010 0.000 1.341 71 G CA 0.345 45.449 45.100 0.007 0.000 0.932 71 G HN 2.506 nan 8.290 nan 0.000 0.481 72 G N -0.188 108.615 108.800 0.005 0.000 2.550 72 G HA2 0.234 4.207 3.960 0.021 0.000 0.277 72 G HA3 0.234 4.207 3.960 0.021 0.000 0.277 72 G C 0.840 175.757 174.900 0.028 0.000 1.190 72 G CA 0.593 45.697 45.100 0.007 0.000 0.971 72 G HN 2.147 nan 8.290 nan 0.000 0.559 73 A N 0.603 123.431 122.820 0.013 0.000 2.906 73 A HA 0.696 5.029 4.320 0.021 0.000 0.289 73 A C 0.924 178.503 177.584 -0.009 0.000 1.675 73 A CA 1.369 53.424 52.037 0.030 0.000 1.372 73 A CB -0.733 18.225 19.000 -0.071 0.000 1.091 73 A HN 2.351 nan 8.150 nan 0.000 0.579 74 A N 2.464 125.355 122.820 0.118 0.000 2.797 74 A HA 0.401 4.734 4.320 0.021 0.000 0.296 74 A C 0.612 178.356 177.584 0.267 0.000 1.580 74 A CA -0.309 51.798 52.037 0.116 0.000 1.277 74 A CB -0.504 18.547 19.000 0.086 0.000 1.101 74 A HN 0.786 nan 8.150 nan 0.000 0.562 75 H N 1.813 120.910 119.070 0.045 0.000 2.525 75 H HA -0.010 4.559 4.556 0.021 0.000 0.275 75 H C 1.735 177.059 175.328 -0.006 0.000 0.984 75 H CA 0.792 56.865 56.048 0.042 0.000 1.264 75 H CB -0.142 29.685 29.762 0.108 0.000 1.432 75 H HN 0.618 nan 8.280 nan 0.000 0.549 76 L N 1.807 123.064 121.223 0.057 0.000 1.978 76 L HA -0.122 4.230 4.340 0.021 0.000 0.218 76 L C -0.730 176.178 176.870 0.063 0.000 1.075 76 L CA 2.045 56.899 54.840 0.024 0.000 0.767 76 L CB -1.268 40.775 42.059 -0.027 0.000 0.890 76 L HN 0.136 nan 8.230 nan 0.000 0.434 77 P HA -0.077 nan 4.420 nan 0.000 0.215 77 P C 0.755 178.098 177.300 0.072 0.000 1.157 77 P CA 1.549 64.689 63.100 0.067 0.000 0.874 77 P CB -0.430 31.306 31.700 0.061 0.000 0.790 81 A N 1.170 124.019 122.820 0.050 0.000 2.024 81 A HA 0.013 4.346 4.320 0.021 0.000 0.220 81 A C 2.192 179.776 177.584 0.001 0.000 1.164 81 A CA 2.180 54.233 52.037 0.027 0.000 0.643 81 A CB -0.496 18.524 19.000 0.033 0.000 0.806 81 A HN 0.494 nan 8.150 nan 0.000 0.451 82 A N -1.203 121.614 122.820 -0.006 0.000 2.067 82 A HA 0.034 4.366 4.320 0.021 0.000 0.217 82 A C 1.802 179.333 177.584 -0.087 0.000 1.156 82 A CA 1.132 53.151 52.037 -0.030 0.000 0.683 82 A CB -0.040 18.955 19.000 -0.009 0.000 0.808 82 A HN 0.253 nan 8.150 nan 0.000 0.455 83 K N -0.515 119.810 120.400 -0.124 0.000 2.373 83 K HA 0.153 4.486 4.320 0.021 0.000 0.202 83 K C -0.097 176.423 176.600 -0.133 0.000 1.025 83 K CA 0.380 56.544 56.287 -0.205 0.000 1.115 83 K CB 0.434 32.711 32.500 -0.372 0.000 0.858 83 K HN 0.371 nan 8.250 nan 0.000 0.525 84 T N -0.721 113.787 114.554 -0.077 0.000 2.853 84 T HA 0.406 4.768 4.350 0.021 0.000 0.311 84 T C -0.244 174.436 174.700 -0.033 0.000 1.307 84 T CA -0.585 61.480 62.100 -0.058 0.000 1.019 84 T CB 1.086 69.922 68.868 -0.054 0.000 1.264 84 T HN -0.036 nan 8.240 nan 0.000 0.497 85 L N 2.353 123.558 121.223 -0.029 0.000 2.607 85 L HA 0.369 4.722 4.340 0.021 0.000 0.228 85 L C 0.299 177.167 176.870 -0.004 0.000 1.123 85 L CA -0.078 54.753 54.840 -0.016 0.000 0.890 85 L CB 0.725 42.773 42.059 -0.019 0.000 1.103 85 L HN 0.390 nan 8.230 nan 0.000 0.468 86 V N 1.743 121.657 119.914 -0.000 0.000 2.479 86 V HA 0.105 4.238 4.120 0.021 0.000 0.281 86 V C -1.899 174.213 176.094 0.031 0.000 1.031 86 V CA -1.313 60.998 62.300 0.019 0.000 1.038 86 V CB 0.376 32.217 31.823 0.030 0.000 0.981 86 V HN 0.061 nan 8.190 nan 0.000 0.478 87 P HA 0.037 nan 4.420 nan 0.000 0.261 87 P C -0.636 176.695 177.300 0.052 0.000 1.183 87 P CA 0.356 63.481 63.100 0.041 0.000 0.761 87 P CB 0.299 32.026 31.700 0.044 0.000 0.785 88 V N 5.793 125.738 119.914 0.050 0.000 2.435 88 V HA 0.348 4.481 4.120 0.021 0.000 0.290 88 V C 0.220 176.346 176.094 0.053 0.000 1.030 88 V CA -0.501 61.835 62.300 0.060 0.000 0.881 88 V CB 1.373 33.234 31.823 0.063 0.000 0.983 88 V HN 0.329 nan 8.190 nan 0.000 0.445 89 L N 4.393 125.649 121.223 0.055 0.000 2.325 89 L HA 0.742 5.095 4.340 0.021 0.000 0.281 89 L C 0.620 177.515 176.870 0.042 0.000 1.004 89 L CA -0.384 54.483 54.840 0.045 0.000 0.823 89 L CB 1.754 43.839 42.059 0.044 0.000 1.236 89 L HN 0.754 nan 8.230 nan 0.000 0.415 90 G N 2.391 111.213 108.800 0.037 0.000 2.371 90 G HA2 0.579 4.551 3.960 0.021 0.000 0.326 90 G HA3 0.579 4.551 3.960 0.021 0.000 0.326 90 G C -0.869 174.045 174.900 0.023 0.000 1.127 90 G CA -0.348 44.773 45.100 0.034 0.000 0.885 90 G HN 0.291 nan 8.290 nan 0.000 0.477 91 V N 3.819 123.744 119.914 0.017 0.000 2.376 91 V HA 0.307 4.440 4.120 0.021 0.000 0.287 91 V C -2.256 173.841 176.094 0.005 0.000 1.015 91 V CA -1.583 60.719 62.300 0.004 0.000 0.834 91 V CB 2.137 33.957 31.823 -0.006 0.000 1.001 91 V HN 0.580 nan 8.190 nan 0.000 0.428 92 P HA 0.218 nan 4.420 nan 0.000 0.281 92 P C -0.381 176.911 177.300 -0.014 0.000 1.286 92 P CA -0.037 63.063 63.100 -0.001 0.000 0.772 92 P CB 0.843 32.539 31.700 -0.005 0.000 0.862 93 V N 4.619 124.528 119.914 -0.009 0.000 2.583 93 V HA 0.097 4.230 4.120 0.021 0.000 0.287 93 V C 0.876 176.958 176.094 -0.021 0.000 1.051 93 V CA -0.313 61.979 62.300 -0.013 0.000 1.010 93 V CB 0.858 32.681 31.823 -0.001 0.000 0.988 93 V HN 0.522 nan 8.190 nan 0.000 0.478 94 Q N 3.396 123.178 119.800 -0.029 0.000 2.244 94 Q HA 0.124 4.477 4.340 0.021 0.000 0.276 94 Q C 0.415 176.399 176.000 -0.026 0.000 1.122 94 Q CA -0.224 55.558 55.803 -0.035 0.000 0.920 94 Q CB 0.463 29.177 28.738 -0.041 0.000 1.186 94 Q HN 0.970 nan 8.270 nan 0.000 0.393 95 S N 2.750 118.432 115.700 -0.029 0.000 2.617 95 S HA 0.463 4.946 4.470 0.021 0.000 0.269 95 S C 0.925 175.511 174.600 -0.024 0.000 1.292 95 S CA -0.350 57.837 58.200 -0.022 0.000 1.010 95 S CB 1.646 64.832 63.200 -0.024 0.000 0.944 95 S HN 0.717 nan 8.310 nan 0.000 0.536 96 A N 2.647 125.456 122.820 -0.017 0.000 1.828 96 A HA 0.147 4.480 4.320 0.021 0.000 0.215 96 A C 2.412 179.985 177.584 -0.019 0.000 1.203 96 A CA 1.871 53.898 52.037 -0.016 0.000 0.614 96 A CB -1.758 17.235 19.000 -0.011 0.000 0.844 96 A HN 1.385 nan 8.150 nan 0.000 0.445 97 A N -0.709 122.100 122.820 -0.018 0.000 1.858 97 A HA 0.009 4.342 4.320 0.021 0.000 0.216 97 A C 1.997 179.566 177.584 -0.026 0.000 1.190 97 A CA 1.626 53.652 52.037 -0.019 0.000 0.617 97 A CB -0.626 18.365 19.000 -0.014 0.000 0.827 97 A HN 0.480 nan 8.150 nan 0.000 0.443 98 L N -0.497 120.706 121.223 -0.033 0.000 2.592 98 L HA 0.104 4.456 4.340 0.021 0.000 0.227 98 L C 0.568 177.399 176.870 -0.064 0.000 1.127 98 L CA 0.312 55.122 54.840 -0.049 0.000 0.884 98 L CB -0.038 41.986 42.059 -0.058 0.000 1.065 98 L HN 0.324 nan 8.230 nan 0.000 0.457 99 S N 0.610 116.279 115.700 -0.052 0.000 3.641 99 S HA -0.222 4.261 4.470 0.021 0.000 0.346 99 S C 1.330 175.888 174.600 -0.070 0.000 1.074 99 S CA 0.713 58.880 58.200 -0.055 0.000 1.026 99 S CB -1.465 61.703 63.200 -0.053 0.000 0.908 99 S HN 0.889 nan 8.310 nan 0.000 0.479 100 G N -1.902 106.855 108.800 -0.072 0.000 2.179 100 G HA2 -0.355 3.618 3.960 0.021 0.000 0.260 100 G HA3 -0.355 3.618 3.960 0.021 0.000 0.260 100 G C 0.723 175.545 174.900 -0.131 0.000 0.977 100 G CA 0.380 45.432 45.100 -0.080 0.000 0.641 100 G HN 0.976 nan 8.290 nan 0.000 0.533 101 V N 2.061 121.863 119.914 -0.187 0.000 2.427 101 V HA -0.109 4.024 4.120 0.021 0.000 0.248 101 V C 2.773 178.597 176.094 -0.451 0.000 1.051 101 V CA 2.736 64.813 62.300 -0.371 0.000 1.048 101 V CB -0.347 31.248 31.823 -0.381 0.000 0.666 101 V HN 0.716 nan 8.190 nan 0.000 0.456 102 D N -0.242 120.024 120.400 -0.223 0.000 2.149 102 D HA -0.124 4.529 4.640 0.021 0.000 0.201 102 D C 2.076 178.363 176.300 -0.021 0.000 0.972 102 D CA 1.527 55.469 54.000 -0.096 0.000 0.835 102 D CB -0.543 40.241 40.800 -0.027 0.000 0.966 102 D HN 0.411 nan 8.370 nan 0.000 0.476 103 S N 0.404 116.082 115.700 -0.036 0.000 2.355 103 S HA -0.085 4.398 4.470 0.021 0.000 0.222 103 S C 1.817 176.433 174.600 0.028 0.000 1.031 103 S CA 0.676 58.880 58.200 0.007 0.000 0.993 103 S CB -0.447 62.746 63.200 -0.011 0.000 0.859 103 S HN 0.217 nan 8.310 nan 0.000 0.453 104 L N 1.104 122.316 121.223 -0.019 0.000 1.989 104 L HA -0.118 4.234 4.340 0.021 0.000 0.211 104 L C 2.053 179.030 176.870 0.180 0.000 1.071 104 L CA 1.919 56.778 54.840 0.033 0.000 0.749 104 L CB -1.048 40.986 42.059 -0.042 0.000 0.890 104 L HN 0.236 nan 8.230 nan 0.000 0.431 105 Y N -0.302 120.015 120.300 0.028 0.000 2.274 105 Y HA -0.118 4.444 4.550 0.021 0.000 0.290 105 Y C 2.862 178.787 175.900 0.042 0.000 1.145 105 Y CA 0.998 59.117 58.100 0.030 0.000 1.203 105 Y CB -1.335 37.143 38.460 0.029 0.000 0.984 105 Y HN 0.264 nan 8.280 nan 0.000 0.533 106 S N -0.155 115.679 115.700 0.223 0.000 2.402 106 S HA -0.073 4.410 4.470 0.021 0.000 0.229 106 S C 2.054 176.737 174.600 0.138 0.000 1.021 106 S CA 1.100 59.407 58.200 0.179 0.000 0.974 106 S CB -0.196 63.126 63.200 0.202 0.000 0.800 106 S HN 0.361 nan 8.310 nan 0.000 0.484 107 I N -0.208 120.435 120.570 0.122 0.000 2.556 107 I HA 0.022 4.204 4.170 0.021 0.000 0.251 107 I C 2.249 178.413 176.117 0.078 0.000 1.105 107 I CA 0.480 61.835 61.300 0.091 0.000 1.436 107 I CB -0.309 37.736 38.000 0.075 0.000 1.139 107 I HN 0.127 nan 8.210 nan 0.000 0.438 108 V N 0.746 120.715 119.914 0.091 0.000 2.453 108 V HA -0.120 4.013 4.120 0.021 0.000 0.247 108 V C 1.481 177.604 176.094 0.049 0.000 1.048 108 V CA 1.331 63.674 62.300 0.073 0.000 1.049 108 V CB -0.220 31.657 31.823 0.090 0.000 0.672 108 V HN 0.326 nan 8.190 nan 0.000 0.457 112 R N 0.104 120.603 120.500 -0.002 0.000 2.484 112 R HA 0.397 4.750 4.340 0.021 0.000 0.293 112 R C 0.966 177.266 176.300 0.001 0.000 1.023 112 R CA 1.915 58.015 56.100 0.000 0.000 1.037 112 R CB -0.511 29.788 30.300 -0.001 0.000 0.951 112 R HN 0.848 nan 8.270 nan 0.000 0.418 113 G N 3.921 112.722 108.800 0.002 0.000 2.796 113 G HA2 -0.185 3.788 3.960 0.021 0.000 0.198 113 G HA3 -0.185 3.788 3.960 0.021 0.000 0.198 113 G C -0.367 174.534 174.900 0.002 0.000 1.062 113 G CA -0.169 44.931 45.100 0.002 0.000 0.752 113 G HN 0.504 nan 8.290 nan 0.000 0.487 114 I N 4.435 125.007 120.570 0.004 0.000 2.464 114 I HA 0.437 4.620 4.170 0.021 0.000 0.277 114 I C -1.862 174.262 176.117 0.012 0.000 1.040 114 I CA -2.134 59.170 61.300 0.006 0.000 1.153 114 I CB 1.670 39.673 38.000 0.006 0.000 1.274 114 I HN 0.082 nan 8.210 nan 0.000 0.469 115 P HA 0.446 nan 4.420 nan 0.000 0.281 115 P C -0.947 176.368 177.300 0.025 0.000 1.249 115 P CA -0.382 62.729 63.100 0.019 0.000 0.810 115 P CB 2.117 33.827 31.700 0.018 0.000 1.008 116 V N 1.228 121.159 119.914 0.029 0.000 2.577 116 V HA 0.373 4.506 4.120 0.021 0.000 0.294 116 V C 0.528 176.642 176.094 0.034 0.000 1.052 116 V CA -0.710 61.611 62.300 0.035 0.000 0.891 116 V CB 1.761 33.609 31.823 0.041 0.000 1.017 116 V HN 0.845 nan 8.190 nan 0.000 0.436 117 G N 2.787 111.607 108.800 0.034 0.000 2.372 117 G HA2 0.450 4.423 3.960 0.021 0.000 0.286 117 G HA3 0.450 4.423 3.960 0.021 0.000 0.286 117 G C 0.096 175.014 174.900 0.030 0.000 1.153 117 G CA 0.066 45.184 45.100 0.031 0.000 0.985 117 G HN 0.580 nan 8.290 nan 0.000 0.429 118 T N 3.915 118.487 114.554 0.030 0.000 2.837 118 T HA 0.486 4.849 4.350 0.021 0.000 0.285 118 T C 0.277 174.988 174.700 0.019 0.000 0.984 118 T CA -0.550 61.567 62.100 0.028 0.000 1.049 118 T CB 1.540 70.431 68.868 0.038 0.000 0.947 118 T HN 0.102 nan 8.240 nan 0.000 0.472 119 L N 1.457 122.687 121.223 0.010 0.000 2.347 119 L HA 0.738 5.091 4.340 0.021 0.000 0.268 119 L C 1.042 177.908 176.870 -0.007 0.000 1.019 119 L CA -1.075 53.764 54.840 -0.002 0.000 0.806 119 L CB 0.540 42.591 42.059 -0.014 0.000 1.339 119 L HN 0.775 nan 8.230 nan 0.000 0.463 120 A N 0.403 123.211 122.820 -0.019 0.000 2.475 120 A HA 0.218 4.551 4.320 0.021 0.000 0.239 120 A C 0.191 177.754 177.584 -0.036 0.000 1.087 120 A CA -0.014 52.007 52.037 -0.027 0.000 0.779 120 A CB -0.292 18.686 19.000 -0.038 0.000 1.036 120 A HN 0.524 nan 8.150 nan 0.000 0.506 121 I N 1.305 121.850 120.570 -0.041 0.000 2.441 121 I HA 0.471 4.654 4.170 0.021 0.000 0.287 121 I C 1.170 177.247 176.117 -0.066 0.000 1.049 121 I CA 1.268 62.539 61.300 -0.048 0.000 1.381 121 I CB 0.109 38.079 38.000 -0.052 0.000 1.409 121 I HN 1.168 nan 8.210 nan 0.000 0.523 122 G N 5.753 114.513 108.800 -0.067 0.000 2.615 122 G HA2 -0.254 3.719 3.960 0.021 0.000 0.218 122 G HA3 -0.254 3.719 3.960 0.021 0.000 0.218 122 G C 0.573 175.398 174.900 -0.125 0.000 1.339 122 G CA 0.111 45.156 45.100 -0.091 0.000 0.884 122 G HN 0.825 nan 8.290 nan 0.000 0.559 123 K N -0.273 120.000 120.400 -0.211 0.000 2.152 123 K HA 0.143 4.476 4.320 0.021 0.000 0.206 123 K C 2.547 178.953 176.600 -0.323 0.000 1.048 123 K CA 2.406 58.469 56.287 -0.373 0.000 0.933 123 K CB -0.323 31.668 32.500 -0.849 0.000 0.721 123 K HN 1.300 nan 8.250 nan 0.000 0.447 124 A N 1.673 124.350 122.820 -0.239 0.000 1.930 124 A HA 0.022 4.355 4.320 0.021 0.000 0.217 124 A C 2.482 180.001 177.584 -0.108 0.000 1.175 124 A CA 1.454 53.393 52.037 -0.163 0.000 0.627 124 A CB -0.992 17.934 19.000 -0.124 0.000 0.815 124 A HN 0.546 nan 8.150 nan 0.000 0.443 125 G N -0.792 107.951 108.800 -0.095 0.000 2.430 125 G HA2 0.140 4.113 3.960 0.021 0.000 0.216 125 G HA3 0.140 4.113 3.960 0.021 0.000 0.216 125 G C 1.647 176.506 174.900 -0.068 0.000 1.146 125 G CA 1.123 46.183 45.100 -0.066 0.000 0.793 125 G HN 0.697 nan 8.290 nan 0.000 0.537 126 A N 1.349 124.124 122.820 -0.075 0.000 1.877 126 A HA 0.287 4.619 4.320 0.021 0.000 0.216 126 A C 2.803 180.324 177.584 -0.105 0.000 1.186 126 A CA 2.169 54.166 52.037 -0.067 0.000 0.620 126 A CB -0.797 18.186 19.000 -0.028 0.000 0.822 126 A HN 0.684 nan 8.150 nan 0.000 0.443 127 A N 0.194 122.956 122.820 -0.096 0.000 1.902 127 A HA -0.213 4.120 4.320 0.021 0.000 0.217 127 A C 1.900 179.382 177.584 -0.170 0.000 1.181 127 A CA 1.690 53.648 52.037 -0.130 0.000 0.623 127 A CB -0.865 18.095 19.000 -0.068 0.000 0.818 127 A HN 0.719 nan 8.150 nan 0.000 0.443 128 N N -0.159 118.474 118.700 -0.111 0.000 2.309 128 N HA -0.021 4.732 4.740 0.021 0.000 0.182 128 N C 1.861 177.314 175.510 -0.095 0.000 1.018 128 N CA 0.694 53.690 53.050 -0.091 0.000 0.876 128 N CB -0.167 38.291 38.487 -0.049 0.000 0.972 128 N HN 0.521 nan 8.380 nan 0.000 0.434 129 A N 1.258 124.020 122.820 -0.098 0.000 1.930 129 A HA 0.030 4.363 4.320 0.021 0.000 0.217 129 A C 2.331 179.855 177.584 -0.101 0.000 1.175 129 A CA 1.492 53.489 52.037 -0.067 0.000 0.627 129 A CB -0.602 18.371 19.000 -0.046 0.000 0.815 129 A HN 0.321 nan 8.150 nan 0.000 0.443 130 A N -0.270 122.392 122.820 -0.264 0.000 1.898 130 A HA 0.002 4.335 4.320 0.021 0.000 0.216 130 A C 2.151 179.530 177.584 -0.342 0.000 1.181 130 A CA 1.417 53.117 52.037 -0.561 0.000 0.620 130 A CB -0.562 17.797 19.000 -1.068 0.000 0.819 130 A HN 0.455 nan 8.150 nan 0.000 0.442 131 L N -1.162 119.889 121.223 -0.286 0.000 2.093 131 L HA -0.132 4.221 4.340 0.021 0.000 0.208 131 L C 2.496 179.318 176.870 -0.080 0.000 1.085 131 L CA 0.891 55.604 54.840 -0.211 0.000 0.755 131 L CB -0.375 41.553 42.059 -0.219 0.000 0.904 131 L HN 0.436 nan 8.230 nan 0.000 0.435 132 L N -0.141 121.054 121.223 -0.046 0.000 2.109 132 L HA -0.049 4.304 4.340 0.021 0.000 0.207 132 L C 2.555 179.450 176.870 0.043 0.000 1.086 132 L CA 1.798 56.639 54.840 0.003 0.000 0.760 132 L CB -0.616 41.446 42.059 0.006 0.000 0.910 132 L HN 0.120 nan 8.230 nan 0.000 0.437 133 A N -0.586 122.279 122.820 0.076 0.000 1.930 133 A HA -0.028 4.305 4.320 0.021 0.000 0.217 133 A C 2.420 180.098 177.584 0.157 0.000 1.175 133 A CA 1.474 53.597 52.037 0.145 0.000 0.627 133 A CB -0.995 18.161 19.000 0.261 0.000 0.815 133 A HN 0.507 nan 8.150 nan 0.000 0.443 134 A N -0.694 122.230 122.820 0.173 0.000 1.969 134 A HA -0.168 4.165 4.320 0.021 0.000 0.218 134 A C 2.079 179.708 177.584 0.075 0.000 1.169 134 A CA 1.521 53.645 52.037 0.145 0.000 0.635 134 A CB -0.460 18.607 19.000 0.113 0.000 0.810 134 A HN 0.651 nan 8.150 nan 0.000 0.445 135 Q N -0.687 119.141 119.800 0.047 0.000 2.230 135 Q HA 0.024 4.377 4.340 0.021 0.000 0.202 135 Q C 1.880 177.924 176.000 0.073 0.000 0.963 135 Q CA 1.045 56.871 55.803 0.038 0.000 0.866 135 Q CB -0.185 28.564 28.738 0.019 0.000 0.931 135 Q HN 0.735 nan 8.270 nan 0.000 0.452 136 I N 0.398 121.017 120.570 0.081 0.000 2.286 136 I HA -0.253 3.929 4.170 0.021 0.000 0.245 136 I C 1.996 178.186 176.117 0.122 0.000 1.104 136 I CA 1.000 62.357 61.300 0.096 0.000 1.397 136 I CB -0.102 37.950 38.000 0.086 0.000 1.072 136 I HN 0.197 nan 8.210 nan 0.000 0.417 137 L N 0.537 121.827 121.223 0.111 0.000 2.109 137 L HA -0.106 4.247 4.340 0.021 0.000 0.207 137 L C 2.706 179.660 176.870 0.139 0.000 1.086 137 L CA 0.983 55.892 54.840 0.115 0.000 0.760 137 L CB -0.683 41.426 42.059 0.082 0.000 0.910 137 L HN 0.194 nan 8.230 nan 0.000 0.437 138 A N -0.487 122.411 122.820 0.130 0.000 2.178 138 A HA -0.141 4.192 4.320 0.021 0.000 0.218 138 A C 2.230 179.929 177.584 0.192 0.000 1.157 138 A CA 1.757 53.892 52.037 0.163 0.000 0.689 138 A CB -0.741 18.336 19.000 0.129 0.000 0.787 138 A HN 0.386 nan 8.150 nan 0.000 0.465 139 T N -0.914 113.726 114.554 0.143 0.000 2.951 139 T HA -0.070 4.293 4.350 0.021 0.000 0.268 139 T C 0.752 175.334 174.700 -0.196 0.000 1.073 139 T CA 1.699 63.807 62.100 0.013 0.000 1.134 139 T CB -0.264 68.625 68.868 0.035 0.000 0.884 139 T HN 0.762 nan 8.240 nan 0.000 0.479 140 H N 0.052 119.151 119.070 0.048 0.000 2.549 140 H HA 0.381 4.949 4.556 0.021 0.000 0.253 140 H C -0.785 174.561 175.328 0.031 0.000 1.170 140 H CA -0.537 55.527 56.048 0.027 0.000 0.943 140 H CB 0.592 30.367 29.762 0.021 0.000 1.849 140 H HN 0.027 nan 8.280 nan 0.000 0.603 141 D N 0.641 121.113 120.400 0.120 0.000 2.337 141 D HA 0.079 4.731 4.640 0.021 0.000 0.238 141 D C 0.573 176.932 176.300 0.099 0.000 1.331 141 D CA -0.312 53.748 54.000 0.100 0.000 0.967 141 D CB 0.721 41.583 40.800 0.103 0.000 1.382 141 D HN -0.095 nan 8.370 nan 0.000 0.549 142 K N 1.366 121.800 120.400 0.058 0.000 2.152 142 K HA -0.106 4.227 4.320 0.021 0.000 0.206 142 K C 1.406 178.064 176.600 0.097 0.000 1.048 142 K CA 1.021 57.337 56.287 0.048 0.000 0.933 142 K CB 0.297 32.798 32.500 0.002 0.000 0.721 142 K HN 0.579 nan 8.250 nan 0.000 0.447 143 E N 0.468 120.717 120.200 0.082 0.000 2.047 143 E HA -0.149 4.214 4.350 0.021 0.000 0.191 143 E C 1.965 178.624 176.600 0.098 0.000 0.987 143 E CA 0.610 57.058 56.400 0.081 0.000 0.799 143 E CB -0.165 29.571 29.700 0.061 0.000 0.752 143 E HN 0.029 nan 8.360 nan 0.000 0.449 144 L N 1.332 122.615 121.223 0.099 0.000 2.046 144 L HA -0.202 4.151 4.340 0.021 0.000 0.208 144 L C 2.324 179.257 176.870 0.105 0.000 1.077 144 L CA 1.885 56.780 54.840 0.092 0.000 0.747 144 L CB -0.724 41.386 42.059 0.086 0.000 0.896 144 L HN 0.242 nan 8.230 nan 0.000 0.432 145 H N -0.876 118.221 119.070 0.045 0.000 2.352 145 H HA -0.209 4.360 4.556 0.021 0.000 0.299 145 H C 2.100 177.458 175.328 0.050 0.000 1.097 145 H CA 2.111 58.185 56.048 0.042 0.000 1.311 145 H CB 0.251 30.030 29.762 0.029 0.000 1.377 145 H HN 0.449 nan 8.280 nan 0.000 0.504 146 Q N 1.020 120.945 119.800 0.208 0.000 2.123 146 Q HA -0.049 4.304 4.340 0.021 0.000 0.199 146 Q C 2.507 178.564 176.000 0.095 0.000 0.966 146 Q CA 1.208 57.102 55.803 0.151 0.000 0.845 146 Q CB -0.136 28.677 28.738 0.126 0.000 0.907 146 Q HN 0.384 nan 8.270 nan 0.000 0.439 147 R N -0.459 120.093 120.500 0.088 0.000 2.120 147 R HA -0.071 4.282 4.340 0.021 0.000 0.234 147 R C 2.312 178.675 176.300 0.105 0.000 1.123 147 R CA 1.174 57.329 56.100 0.092 0.000 0.975 147 R CB -0.352 29.996 30.300 0.081 0.000 0.866 147 R HN 0.306 nan 8.270 nan 0.000 0.446 148 L N 0.505 121.759 121.223 0.052 0.000 2.056 148 L HA -0.187 4.166 4.340 0.021 0.000 0.207 148 L C 1.957 178.882 176.870 0.093 0.000 1.078 148 L CA 1.301 56.167 54.840 0.044 0.000 0.749 148 L CB -0.309 41.706 42.059 -0.074 0.000 0.901 148 L HN 0.181 nan 8.230 nan 0.000 0.433 149 N N -0.242 118.470 118.700 0.021 0.000 2.120 149 N HA -0.213 4.539 4.740 0.021 0.000 0.188 149 N C 1.431 176.988 175.510 0.079 0.000 1.024 149 N CA 1.456 54.528 53.050 0.036 0.000 0.852 149 N CB 0.024 38.534 38.487 0.038 0.000 1.003 149 N HN 0.221 nan 8.380 nan 0.000 0.424 150 D N -1.017 119.442 120.400 0.099 0.000 2.117 150 D HA -0.153 4.500 4.640 0.021 0.000 0.198 150 D C 1.517 177.885 176.300 0.113 0.000 0.982 150 D CA 0.590 54.645 54.000 0.092 0.000 0.828 150 D CB -0.412 40.445 40.800 0.095 0.000 0.967 150 D HN 0.418 nan 8.370 nan 0.000 0.464 151 W N 1.980 123.277 121.300 -0.005 0.000 2.358 151 W HA -0.092 4.577 4.660 0.015 0.000 0.303 151 W C 2.516 179.027 176.519 -0.013 0.000 1.208 151 W CA 1.305 58.646 57.345 -0.007 0.000 1.274 151 W CB -0.046 29.410 29.460 -0.007 0.000 1.138 151 W HN -0.170 nan 8.180 nan 0.000 0.515 152 R N 0.588 121.199 120.500 0.184 0.000 2.092 152 R HA -0.121 4.232 4.340 0.021 0.000 0.231 152 R C 2.178 178.419 176.300 -0.098 0.000 1.119 152 R CA 1.466 57.585 56.100 0.030 0.000 0.970 152 R CB -0.243 30.136 30.300 0.132 0.000 0.864 152 R HN 0.101 nan 8.270 nan 0.000 0.440 153 K N -0.210 120.158 120.400 -0.054 0.000 2.148 153 K HA -0.054 4.279 4.320 0.021 0.000 0.204 153 K C 2.014 178.543 176.600 -0.118 0.000 1.050 153 K CA 1.122 57.371 56.287 -0.064 0.000 0.942 153 K CB -0.028 32.457 32.500 -0.025 0.000 0.724 153 K HN 0.182 nan 8.250 nan 0.000 0.446 154 A N 1.588 124.304 122.820 -0.173 0.000 1.902 154 A HA -0.182 4.151 4.320 0.021 0.000 0.217 154 A C 2.095 179.510 177.584 -0.281 0.000 1.181 154 A CA 1.226 53.134 52.037 -0.214 0.000 0.623 154 A CB -0.235 18.614 19.000 -0.251 0.000 0.818 154 A HN 0.182 nan 8.150 nan 0.000 0.443 155 Q N -0.327 119.220 119.800 -0.422 0.000 2.079 155 Q HA -0.094 4.258 4.340 0.021 0.000 0.200 155 Q C 2.166 178.030 176.000 -0.226 0.000 0.974 155 Q CA 1.985 57.545 55.803 -0.405 0.000 0.840 155 Q CB -1.324 27.065 28.738 -0.581 0.000 0.898 155 Q HN 0.645 nan 8.270 nan 0.000 0.430 156 T N 2.109 116.556 114.554 -0.177 0.000 2.668 156 T HA -0.122 4.240 4.350 0.021 0.000 0.262 156 T C 1.311 175.956 174.700 -0.091 0.000 1.045 156 T CA 1.470 63.505 62.100 -0.108 0.000 1.152 156 T CB -0.328 68.494 68.868 -0.077 0.000 0.864 156 T HN 0.200 nan 8.240 nan 0.000 0.419 157 D N 0.844 121.189 120.400 -0.091 0.000 2.133 157 D HA -0.126 4.526 4.640 0.021 0.000 0.195 157 D C 2.107 178.364 176.300 -0.072 0.000 0.997 157 D CA 1.023 54.981 54.000 -0.071 0.000 0.840 157 D CB -0.374 40.386 40.800 -0.066 0.000 0.947 157 D HN 0.520 nan 8.370 nan 0.000 0.452 158 E N 0.310 120.453 120.200 -0.095 0.000 2.085 158 E HA -0.158 4.205 4.350 0.021 0.000 0.194 158 E C 2.021 178.580 176.600 -0.069 0.000 0.994 158 E CA 0.905 57.254 56.400 -0.085 0.000 0.801 158 E CB 0.189 29.822 29.700 -0.110 0.000 0.743 158 E HN 0.073 nan 8.360 nan 0.000 0.453 159 V N 1.068 120.938 119.914 -0.073 0.000 2.453 159 V HA -0.200 3.933 4.120 0.021 0.000 0.247 159 V C 2.368 178.435 176.094 -0.045 0.000 1.048 159 V CA 1.073 63.338 62.300 -0.057 0.000 1.049 159 V CB -0.302 31.486 31.823 -0.059 0.000 0.672 159 V HN 0.312 nan 8.190 nan 0.000 0.457 160 L N 0.720 121.916 121.223 -0.045 0.000 2.201 160 L HA -0.105 4.248 4.340 0.021 0.000 0.212 160 L C 2.156 179.007 176.870 -0.031 0.000 1.105 160 L CA 1.402 56.221 54.840 -0.035 0.000 0.775 160 L CB -0.373 41.665 42.059 -0.034 0.000 0.913 160 L HN 0.558 nan 8.230 nan 0.000 0.440 161 E N -1.004 119.176 120.200 -0.034 0.000 2.423 161 E HA 0.063 4.425 4.350 0.021 0.000 0.198 161 E C -0.353 176.230 176.600 -0.027 0.000 1.038 161 E CA -0.085 56.298 56.400 -0.029 0.000 1.011 161 E CB 0.102 29.785 29.700 -0.029 0.000 1.118 161 E HN 0.373 nan 8.360 nan 0.000 0.451 162 N N 1.750 120.433 118.700 -0.028 0.000 2.639 162 N HA 0.071 4.823 4.740 0.021 0.000 0.265 162 N C -2.029 173.467 175.510 -0.024 0.000 1.689 162 N CA -0.475 52.560 53.050 -0.025 0.000 0.813 162 N CB 1.306 39.776 38.487 -0.029 0.000 1.353 162 N HN 0.195 nan 8.380 nan 0.000 0.510 163 P HA -0.042 nan 4.420 nan 0.000 0.221 163 P C -0.042 177.248 177.300 -0.017 0.000 1.150 163 P CA 1.043 64.131 63.100 -0.019 0.000 0.800 163 P CB 0.680 32.369 31.700 -0.017 0.000 0.787 164 D N 0.857 121.248 120.400 -0.016 0.000 2.329 164 D HA 0.136 4.789 4.640 0.021 0.000 0.232 164 D C -1.195 175.096 176.300 -0.015 0.000 1.088 164 D CA -1.775 52.217 54.000 -0.014 0.000 0.835 164 D CB 1.874 42.666 40.800 -0.012 0.000 1.078 164 D HN 0.073 nan 8.370 nan 0.000 0.495 165 P HA 0.051 nan 4.420 nan 0.000 0.230 165 P C 0.460 177.752 177.300 -0.013 0.000 1.168 165 P CA -0.008 63.083 63.100 -0.015 0.000 0.793 165 P CB 0.915 32.606 31.700 -0.015 0.000 0.851 166 R N 0.272 120.766 120.500 -0.012 0.000 2.863 166 R HA 0.335 4.688 4.340 0.021 0.000 0.273 166 R C 1.240 177.534 176.300 -0.010 0.000 1.057 166 R CA 0.199 56.293 56.100 -0.010 0.000 1.191 166 R CB -0.176 30.118 30.300 -0.009 0.000 1.104 166 R HN 0.076 nan 8.270 nan 0.000 0.519 167 G N 0.000 108.795 108.800 -0.009 0.000 5.446 167 G HA2 0.000 3.973 3.960 0.021 0.000 0.244 167 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925