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 1kxz_1_H DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.098 176.117 -0.031 0.000 1.063 2 I CA 0.000 61.192 61.300 -0.179 0.000 1.566 2 I CB 0.000 37.667 38.000 -0.555 0.000 1.214 3 P HA 0.292 nan 4.420 nan 0.000 0.274 3 P C -0.081 177.319 177.300 0.167 0.000 1.237 3 P CA -0.124 63.016 63.100 0.066 0.000 0.793 3 P CB 1.019 32.738 31.700 0.032 0.000 0.977 4 D N 0.362 120.890 120.400 0.213 0.000 2.203 4 D HA -0.205 4.436 4.640 0.001 0.000 0.199 4 D C 1.095 177.548 176.300 0.255 0.000 0.997 4 D CA 1.699 55.873 54.000 0.290 0.000 0.863 4 D CB -0.418 40.459 40.800 0.127 0.000 0.928 4 D HN 0.485 nan 8.370 nan 0.000 0.458 5 D N 0.330 120.810 120.400 0.133 0.000 2.178 5 D HA -0.110 4.531 4.640 0.001 0.000 0.201 5 D C 1.163 177.505 176.300 0.071 0.000 0.980 5 D CA 0.818 54.870 54.000 0.087 0.000 0.842 5 D CB -0.071 40.758 40.800 0.048 0.000 0.948 5 D HN 0.353 nan 8.370 nan 0.000 0.472 6 E N -0.662 119.551 120.200 0.022 0.000 2.445 6 E HA 0.062 4.413 4.350 0.001 0.000 0.189 6 E C -0.365 176.177 176.600 -0.096 0.000 1.069 6 E CA -0.155 56.221 56.400 -0.041 0.000 0.871 6 E CB 0.140 29.804 29.700 -0.059 0.000 0.991 6 E HN 0.285 nan 8.360 nan 0.000 0.481 7 F N 0.658 120.660 119.950 0.086 0.000 2.404 7 F HA 0.324 4.852 4.527 0.001 0.000 0.339 7 F C 0.565 176.400 175.800 0.059 0.000 1.105 7 F CA -0.886 57.165 58.000 0.085 0.000 1.087 7 F CB 1.061 40.083 39.000 0.036 0.000 1.143 7 F HN -0.159 nan 8.300 nan 0.000 0.491 8 I N 4.624 125.344 120.570 0.251 0.000 2.347 8 I HA 0.090 4.260 4.170 0.001 0.000 0.294 8 I C -0.123 176.078 176.117 0.141 0.000 1.090 8 I CA -0.287 61.099 61.300 0.144 0.000 1.314 8 I CB 0.309 38.369 38.000 0.099 0.000 1.423 8 I HN 0.521 nan 8.210 nan 0.000 0.503 9 K N 4.758 125.220 120.400 0.104 0.000 2.117 9 K HA 0.357 4.678 4.320 0.001 0.000 0.240 9 K C -0.066 176.561 176.600 0.045 0.000 1.031 9 K CA -0.559 55.768 56.287 0.067 0.000 0.909 9 K CB 0.401 32.931 32.500 0.051 0.000 1.097 9 K HN 0.404 nan 8.250 nan 0.000 0.492 10 N N 0.452 119.169 118.700 0.028 0.000 2.503 10 N HA 0.212 4.952 4.740 0.001 0.000 0.287 10 N C -2.395 173.123 175.510 0.013 0.000 1.096 10 N CA -1.885 51.178 53.050 0.021 0.000 0.936 10 N CB 1.464 39.963 38.487 0.020 0.000 1.570 10 N HN 0.182 nan 8.380 nan 0.000 0.504 11 P HA -0.190 nan 4.420 nan 0.000 0.218 11 P C 0.791 178.094 177.300 0.005 0.000 1.150 11 P CA 1.480 64.585 63.100 0.008 0.000 0.841 11 P CB 0.228 31.933 31.700 0.008 0.000 0.784 12 S N -2.006 113.697 115.700 0.005 0.000 2.548 12 S HA 0.124 4.595 4.470 0.001 0.000 0.215 12 S C 0.739 175.339 174.600 0.000 0.000 0.976 12 S CA -0.311 57.890 58.200 0.003 0.000 0.908 12 S CB -0.423 62.779 63.200 0.004 0.000 0.781 12 S HN -0.079 nan 8.310 nan 0.000 0.519 13 V N 4.968 124.882 119.914 -0.000 0.000 2.334 13 V HA 0.437 4.558 4.120 0.001 0.000 0.281 13 V C -2.233 173.852 176.094 -0.015 0.000 1.016 13 V CA -2.153 60.143 62.300 -0.006 0.000 0.832 13 V CB 1.218 33.040 31.823 -0.002 0.000 0.999 13 V HN 0.293 nan 8.190 nan 0.000 0.439 14 P HA 0.440 nan 4.420 nan 0.000 0.269 14 P C 0.245 177.512 177.300 -0.055 0.000 1.215 14 P CA 0.751 63.832 63.100 -0.031 0.000 0.780 14 P CB 1.267 32.951 31.700 -0.027 0.000 0.898 15 G N 1.905 110.665 108.800 -0.067 0.000 2.384 15 G HA2 0.049 4.009 3.960 0.001 0.000 0.668 15 G HA3 0.049 4.009 3.960 0.001 0.000 0.668 15 G C -3.312 171.517 174.900 -0.119 0.000 1.280 15 G CA -0.839 44.190 45.100 -0.118 0.000 0.992 15 G HN 0.522 nan 8.290 nan 0.000 0.512 16 P HA 0.443 nan 4.420 nan 0.000 0.276 16 P C 0.398 177.557 177.300 -0.235 0.000 1.252 16 P CA -0.119 62.751 63.100 -0.383 0.000 0.802 16 P CB 0.242 31.445 31.700 -0.828 0.000 1.035 17 T N -0.733 113.679 114.554 -0.237 0.000 2.901 17 T HA 0.439 4.790 4.350 0.001 0.000 0.301 17 T C 0.791 175.429 174.700 -0.102 0.000 1.012 17 T CA -0.546 61.474 62.100 -0.134 0.000 1.135 17 T CB 0.103 68.903 68.868 -0.113 0.000 0.936 17 T HN 0.581 nan 8.240 nan 0.000 0.539 21 V N 1.361 121.264 119.914 -0.019 0.000 2.346 21 V HA -0.096 4.025 4.120 0.001 0.000 0.244 21 V C 2.055 178.129 176.094 -0.033 0.000 1.037 21 V CA 1.926 64.210 62.300 -0.026 0.000 1.029 21 V CB -0.366 31.440 31.823 -0.027 0.000 0.663 21 V HN 0.145 nan 8.190 nan 0.000 0.454 22 R N -0.803 119.679 120.500 -0.030 0.000 2.127 22 R HA -0.216 4.125 4.340 0.001 0.000 0.238 22 R C 2.395 178.680 176.300 -0.026 0.000 1.134 22 R CA 1.709 57.791 56.100 -0.029 0.000 0.975 22 R CB -0.928 29.362 30.300 -0.018 0.000 0.865 22 R HN 0.537 nan 8.270 nan 0.000 0.447 23 C N 0.626 119.912 119.300 -0.022 0.000 2.436 23 C HA -0.101 4.360 4.460 0.001 0.000 0.277 23 C C 2.543 177.509 174.990 -0.041 0.000 1.241 23 C CA 0.696 59.699 59.018 -0.024 0.000 1.721 23 C CB -0.914 26.815 27.740 -0.018 0.000 2.043 23 C HN 0.454 nan 8.230 nan 0.000 0.472 24 L N 0.930 122.124 121.223 -0.049 0.000 2.056 24 L HA 0.184 4.524 4.340 0.001 0.000 0.207 24 L C 1.306 178.114 176.870 -0.103 0.000 1.078 24 L CA 1.459 56.253 54.840 -0.077 0.000 0.749 24 L CB -0.839 41.177 42.059 -0.072 0.000 0.901 24 L HN 0.315 nan 8.230 nan 0.000 0.433 28 L N 2.323 123.447 121.223 -0.164 0.000 2.109 28 L HA 0.159 4.500 4.340 0.001 0.000 0.207 28 L C 3.028 179.821 176.870 -0.128 0.000 1.086 28 L CA 1.882 56.582 54.840 -0.232 0.000 0.760 28 L CB -0.524 41.285 42.059 -0.416 0.000 0.910 28 L HN 0.575 nan 8.230 nan 0.000 0.437 29 A N 0.125 122.890 122.820 -0.092 0.000 1.969 29 A HA -0.166 4.155 4.320 0.001 0.000 0.218 29 A C 0.928 178.493 177.584 -0.033 0.000 1.169 29 A CA 0.811 52.819 52.037 -0.049 0.000 0.635 29 A CB -0.445 18.532 19.000 -0.038 0.000 0.810 29 A HN 0.644 nan 8.150 nan 0.000 0.445 30 E N -1.353 118.823 120.200 -0.039 0.000 2.246 30 E HA -0.176 4.175 4.350 0.001 0.000 0.173 30 E C -2.325 174.268 176.600 -0.012 0.000 1.532 30 E CA 0.293 56.678 56.400 -0.025 0.000 0.672 30 E CB -2.344 27.343 29.700 -0.021 0.000 1.078 30 E HN 0.424 nan 8.360 nan 0.000 0.338 31 P HA 0.197 nan 4.420 nan 0.000 0.266 31 P C 0.291 177.590 177.300 -0.001 0.000 1.195 31 P CA 0.644 63.741 63.100 -0.004 0.000 0.768 31 P CB 1.002 32.698 31.700 -0.006 0.000 0.838 32 G N 1.187 109.990 108.800 0.004 0.000 2.482 32 G HA2 0.291 4.252 3.960 0.001 0.000 0.317 32 G HA3 0.291 4.252 3.960 0.001 0.000 0.317 32 G C 0.185 175.089 174.900 0.007 0.000 1.241 32 G CA -0.708 44.395 45.100 0.005 0.000 0.967 32 G HN 0.236 nan 8.290 nan 0.000 0.482 33 K N 0.509 120.912 120.400 0.005 0.000 2.442 33 K HA -0.031 4.290 4.320 0.001 0.000 0.198 33 K C 1.267 177.872 176.600 0.008 0.000 1.044 33 K CA 0.775 57.065 56.287 0.005 0.000 0.948 33 K CB 0.234 32.736 32.500 0.003 0.000 0.762 33 K HN 0.324 nan 8.250 nan 0.000 0.472 34 N N 0.614 119.321 118.700 0.012 0.000 2.203 34 N HA 0.004 4.744 4.740 0.001 0.000 0.207 34 N C -0.730 174.795 175.510 0.024 0.000 1.130 34 N CA 0.217 53.276 53.050 0.017 0.000 0.861 34 N CB 0.557 39.054 38.487 0.016 0.000 1.005 34 N HN 0.093 nan 8.380 nan 0.000 0.507 35 D N 0.633 121.047 120.400 0.023 0.000 2.302 35 D HA 0.166 4.806 4.640 0.001 0.000 0.248 35 D C 0.064 176.390 176.300 0.043 0.000 1.094 35 D CA -0.018 54.000 54.000 0.030 0.000 0.897 35 D CB 2.229 43.043 40.800 0.024 0.000 1.200 35 D HN -0.248 nan 8.370 nan 0.000 0.429 36 V N 1.615 121.566 119.914 0.063 0.000 2.427 36 V HA 0.665 4.786 4.120 0.001 0.000 0.286 36 V C 0.293 176.450 176.094 0.105 0.000 1.034 36 V CA -0.535 61.828 62.300 0.106 0.000 0.893 36 V CB 1.274 33.180 31.823 0.139 0.000 0.982 36 V HN 0.689 nan 8.190 nan 0.000 0.452 37 A N 4.299 127.192 122.820 0.123 0.000 2.423 37 A HA 0.916 5.237 4.320 0.001 0.000 0.304 37 A C -1.096 176.583 177.584 0.159 0.000 1.104 37 A CA -0.693 51.404 52.037 0.100 0.000 0.757 37 A CB 2.196 21.227 19.000 0.053 0.000 1.313 37 A HN 0.898 nan 8.150 nan 0.000 0.423 38 V N 0.947 120.928 119.914 0.113 0.000 2.709 38 V HA 0.629 4.750 4.120 0.001 0.000 0.308 38 V C -1.788 174.346 176.094 0.066 0.000 1.062 38 V CA -0.481 61.895 62.300 0.127 0.000 0.901 38 V CB 1.920 33.797 31.823 0.090 0.000 1.003 38 V HN 0.962 nan 8.190 nan 0.000 0.425 39 D N 5.094 125.532 120.400 0.063 0.000 2.461 39 D HA 0.379 5.020 4.640 0.001 0.000 0.240 39 D C -0.658 175.658 176.300 0.028 0.000 1.094 39 D CA -0.110 53.907 54.000 0.030 0.000 0.868 39 D CB 1.593 42.404 40.800 0.019 0.000 1.062 39 D HN 0.350 nan 8.370 nan 0.000 0.530 40 V N 3.325 123.249 119.914 0.017 0.000 2.432 40 V HA 0.563 4.684 4.120 0.001 0.000 0.271 40 V C 1.277 177.372 176.094 0.003 0.000 1.046 40 V CA 0.114 62.422 62.300 0.013 0.000 0.945 40 V CB 0.806 32.633 31.823 0.006 0.000 0.992 40 V HN 0.869 nan 8.190 nan 0.000 0.471 41 G N 3.762 112.564 108.800 0.004 0.000 2.470 41 G HA2 -0.221 3.740 3.960 0.001 0.000 0.286 41 G HA3 -0.221 3.740 3.960 0.001 0.000 0.286 41 G C 0.592 175.486 174.900 -0.011 0.000 1.115 41 G CA 0.006 45.103 45.100 -0.003 0.000 1.122 41 G HN 1.409 nan 8.290 nan 0.000 0.522 42 C N -0.034 119.263 119.300 -0.006 0.000 2.466 42 C HA 0.477 4.937 4.460 0.001 0.000 0.283 42 C C 2.718 177.688 174.990 -0.033 0.000 1.472 42 C CA 0.404 59.413 59.018 -0.014 0.000 1.765 42 C CB -1.393 26.348 27.740 0.001 0.000 1.724 42 C HN 2.451 nan 8.230 nan 0.000 0.560 43 G N 1.675 110.457 108.800 -0.031 0.000 2.661 43 G HA2 -0.381 3.580 3.960 0.001 0.000 0.327 43 G HA3 -0.381 3.580 3.960 0.001 0.000 0.327 43 G C 0.879 175.751 174.900 -0.047 0.000 1.320 43 G CA 1.501 46.575 45.100 -0.043 0.000 0.997 43 G HN 0.565 nan 8.290 nan 0.000 0.543 44 T N 1.416 115.918 114.554 -0.087 0.000 3.051 44 T HA 0.313 4.663 4.350 0.001 0.000 0.269 44 T C 2.092 176.756 174.700 -0.061 0.000 1.127 44 T CA 2.189 64.240 62.100 -0.081 0.000 1.107 44 T CB -0.394 68.380 68.868 -0.156 0.000 0.898 44 T HN 2.402 nan 8.240 nan 0.000 0.517 45 G N 0.156 108.901 108.800 -0.091 0.000 2.163 45 G HA2 -0.163 3.798 3.960 0.001 0.000 0.213 45 G HA3 -0.163 3.798 3.960 0.001 0.000 0.213 45 G C 1.041 175.911 174.900 -0.051 0.000 0.991 45 G CA 0.133 45.222 45.100 -0.018 0.000 0.653 45 G HN 0.608 nan 8.290 nan 0.000 0.518 46 G N 0.525 109.147 108.800 -0.296 0.000 2.553 46 G HA2 -0.148 3.813 3.960 0.001 0.000 0.218 46 G HA3 -0.148 3.813 3.960 0.001 0.000 0.218 46 G C 1.818 176.683 174.900 -0.059 0.000 1.195 46 G CA 2.533 47.431 45.100 -0.335 0.000 0.779 46 G HN 1.065 nan 8.290 nan 0.000 0.577 47 V N 0.851 120.724 119.914 -0.068 0.000 2.427 47 V HA -0.160 3.961 4.120 0.001 0.000 0.248 47 V C 3.157 179.250 176.094 -0.002 0.000 1.051 47 V CA 2.293 64.576 62.300 -0.028 0.000 1.048 47 V CB -0.959 30.843 31.823 -0.035 0.000 0.666 47 V HN 0.428 nan 8.190 nan 0.000 0.456 48 T N 0.562 115.118 114.554 0.003 0.000 2.684 48 T HA -0.154 4.196 4.350 0.001 0.000 0.267 48 T C 1.949 176.666 174.700 0.029 0.000 1.036 48 T CA 1.315 63.424 62.100 0.016 0.000 1.148 48 T CB -0.264 68.616 68.868 0.020 0.000 0.863 48 T HN 0.143 nan 8.240 nan 0.000 0.436 49 L N 1.194 122.454 121.223 0.062 0.000 1.989 49 L HA -0.101 4.239 4.340 0.001 0.000 0.211 49 L C 2.749 179.636 176.870 0.028 0.000 1.071 49 L CA 1.869 56.747 54.840 0.064 0.000 0.749 49 L CB -1.080 41.052 42.059 0.122 0.000 0.890 49 L HN 0.273 nan 8.230 nan 0.000 0.431 50 E N -0.065 120.154 120.200 0.032 0.000 2.085 50 E HA -0.203 4.148 4.350 0.001 0.000 0.194 50 E C 2.364 178.965 176.600 0.002 0.000 0.994 50 E CA 0.956 57.362 56.400 0.011 0.000 0.801 50 E CB -0.340 29.366 29.700 0.011 0.000 0.743 50 E HN 0.463 nan 8.360 nan 0.000 0.453 51 L N 0.305 121.530 121.223 0.003 0.000 2.072 51 L HA -0.103 4.238 4.340 0.001 0.000 0.205 51 L C 2.516 179.384 176.870 -0.003 0.000 1.079 51 L CA 0.912 55.751 54.840 -0.001 0.000 0.752 51 L CB -0.522 41.538 42.059 0.001 0.000 0.906 51 L HN 0.062 nan 8.230 nan 0.000 0.436 52 A N 0.424 123.242 122.820 -0.002 0.000 1.903 52 A HA -0.222 4.099 4.320 0.001 0.000 0.219 52 A C 2.221 179.801 177.584 -0.007 0.000 1.191 52 A CA 2.024 54.056 52.037 -0.008 0.000 0.638 52 A CB -1.310 17.690 19.000 -0.000 0.000 0.823 52 A HN 0.468 nan 8.150 nan 0.000 0.451 53 G N -1.800 106.999 108.800 -0.003 0.000 2.848 53 G HA2 0.092 4.052 3.960 0.001 0.000 0.208 53 G HA3 0.092 4.052 3.960 0.001 0.000 0.208 53 G C 1.372 176.269 174.900 -0.005 0.000 1.152 53 G CA 0.571 45.668 45.100 -0.004 0.000 0.789 53 G HN 0.604 nan 8.290 nan 0.000 0.531 54 R N -0.995 119.502 120.500 -0.005 0.000 2.556 54 R HA 0.235 4.576 4.340 0.001 0.000 0.276 54 R C 0.193 176.491 176.300 -0.002 0.000 0.931 54 R CA 0.128 56.225 56.100 -0.005 0.000 1.061 54 R CB 0.980 31.276 30.300 -0.006 0.000 1.432 54 R HN 0.295 nan 8.270 nan 0.000 0.547 55 V N -1.906 118.007 119.914 -0.003 0.000 3.103 55 V HA 0.444 4.565 4.120 0.001 0.000 0.318 55 V C 1.015 177.108 176.094 -0.002 0.000 1.114 55 V CA -1.036 61.265 62.300 0.002 0.000 1.020 55 V CB 2.352 34.179 31.823 0.007 0.000 1.085 55 V HN -0.057 nan 8.190 nan 0.000 0.446 56 R N 0.196 120.699 120.500 0.005 0.000 2.064 56 R HA 0.123 4.464 4.340 0.001 0.000 0.228 56 R C 0.904 177.193 176.300 -0.017 0.000 1.144 56 R CA 1.310 57.410 56.100 0.001 0.000 0.932 56 R CB 0.068 30.377 30.300 0.016 0.000 0.833 56 R HN 0.784 nan 8.270 nan 0.000 0.429 57 R N -0.730 119.763 120.500 -0.012 0.000 2.744 57 R HA 0.434 4.775 4.340 0.001 0.000 0.279 57 R C -1.902 174.344 176.300 -0.091 0.000 0.977 57 R CA -0.695 55.354 56.100 -0.085 0.000 0.906 57 R CB 2.345 32.595 30.300 -0.083 0.000 1.197 57 R HN 0.019 nan 8.270 nan 0.000 0.463 58 V N 4.505 124.292 119.914 -0.212 0.000 2.525 58 V HA 0.427 4.547 4.120 0.001 0.000 0.299 58 V C -1.263 174.665 176.094 -0.277 0.000 1.034 58 V CA -0.764 61.458 62.300 -0.130 0.000 0.863 58 V CB 1.550 33.335 31.823 -0.064 0.000 0.999 58 V HN 0.649 nan 8.190 nan 0.000 0.423 59 Y N 2.968 123.271 120.300 0.006 0.000 2.385 59 Y HA 0.690 5.240 4.550 0.001 0.000 0.341 59 Y C 0.604 176.507 175.900 0.004 0.000 0.965 59 Y CA -0.406 57.698 58.100 0.006 0.000 1.180 59 Y CB 1.625 40.088 38.460 0.005 0.000 1.139 59 Y HN 0.721 nan 8.280 nan 0.000 0.502 60 A N 5.717 128.590 122.820 0.089 0.000 2.260 60 A HA 0.786 5.107 4.320 0.001 0.000 0.314 60 A C -0.605 177.019 177.584 0.067 0.000 1.257 60 A CA -0.510 51.563 52.037 0.061 0.000 0.871 60 A CB 0.160 19.176 19.000 0.026 0.000 1.166 60 A HN 0.789 nan 8.150 nan 0.000 0.522 61 I N 1.600 122.204 120.570 0.056 0.000 2.740 61 I HA 0.568 4.739 4.170 0.001 0.000 0.303 61 I C -0.872 175.261 176.117 0.026 0.000 1.044 61 I CA -0.536 60.791 61.300 0.045 0.000 1.064 61 I CB 2.400 40.426 38.000 0.044 0.000 1.249 61 I HN 0.592 nan 8.210 nan 0.000 0.433 62 D N 2.642 123.055 120.400 0.022 0.000 2.747 62 D HA 0.203 4.844 4.640 0.001 0.000 0.218 62 D C 0.219 176.527 176.300 0.013 0.000 1.230 62 D CA -0.543 53.465 54.000 0.013 0.000 0.774 62 D CB 1.794 42.599 40.800 0.009 0.000 1.667 62 D HN 0.438 nan 8.370 nan 0.000 0.499 63 R N 1.030 121.535 120.500 0.009 0.000 2.080 63 R HA -0.111 4.230 4.340 0.001 0.000 0.236 63 R C 0.919 177.224 176.300 0.009 0.000 1.137 63 R CA 0.722 56.827 56.100 0.009 0.000 0.943 63 R CB -0.316 29.988 30.300 0.006 0.000 0.846 63 R HN 0.279 nan 8.270 nan 0.000 0.431 64 N N 1.465 120.169 118.700 0.007 0.000 2.434 64 N HA -0.016 4.725 4.740 0.001 0.000 0.268 64 N C -2.030 173.485 175.510 0.009 0.000 1.256 64 N CA -1.423 51.631 53.050 0.007 0.000 0.914 64 N CB 1.224 39.714 38.487 0.004 0.000 1.088 64 N HN -0.160 nan 8.380 nan 0.000 0.478 65 P HA -0.107 nan 4.420 nan 0.000 0.217 65 P C 0.736 178.043 177.300 0.012 0.000 1.150 65 P CA 1.103 64.210 63.100 0.011 0.000 0.832 65 P CB 0.312 32.018 31.700 0.010 0.000 0.787 66 E N -0.184 120.023 120.200 0.010 0.000 2.110 66 E HA -0.155 4.196 4.350 0.001 0.000 0.193 66 E C 2.022 178.630 176.600 0.013 0.000 0.988 66 E CA 1.468 57.875 56.400 0.012 0.000 0.804 66 E CB -0.980 28.726 29.700 0.010 0.000 0.745 66 E HN 0.217 nan 8.360 nan 0.000 0.458 67 A N 1.200 124.026 122.820 0.010 0.000 1.898 67 A HA -0.126 4.194 4.320 0.001 0.000 0.216 67 A C 2.228 179.821 177.584 0.015 0.000 1.181 67 A CA 0.966 53.008 52.037 0.009 0.000 0.620 67 A CB -0.446 18.555 19.000 0.003 0.000 0.819 67 A HN 0.117 nan 8.150 nan 0.000 0.442 68 I N -0.364 120.216 120.570 0.016 0.000 2.361 68 I HA -0.153 4.018 4.170 0.001 0.000 0.251 68 I C 2.738 178.868 176.117 0.022 0.000 1.133 68 I CA 1.608 62.919 61.300 0.019 0.000 1.413 68 I CB -0.362 37.649 38.000 0.019 0.000 1.073 68 I HN 0.337 nan 8.210 nan 0.000 0.424 69 S N -0.652 115.061 115.700 0.021 0.000 2.355 69 S HA -0.185 4.286 4.470 0.001 0.000 0.222 69 S C 2.145 176.763 174.600 0.030 0.000 1.031 69 S CA 2.206 60.419 58.200 0.022 0.000 0.993 69 S CB -0.364 62.847 63.200 0.018 0.000 0.859 69 S HN 0.499 nan 8.310 nan 0.000 0.453 70 T N 1.153 115.726 114.554 0.033 0.000 2.777 70 T HA -0.055 4.295 4.350 0.001 0.000 0.266 70 T C 1.925 176.666 174.700 0.069 0.000 1.040 70 T CA 1.800 63.929 62.100 0.049 0.000 1.141 70 T CB -0.848 68.046 68.868 0.043 0.000 0.868 70 T HN 0.467 nan 8.240 nan 0.000 0.444 71 T N 1.422 116.010 114.554 0.055 0.000 2.746 71 T HA -0.044 4.307 4.350 0.001 0.000 0.267 71 T C 1.095 175.838 174.700 0.071 0.000 1.039 71 T CA 0.937 63.078 62.100 0.069 0.000 1.142 71 T CB -0.211 68.682 68.868 0.042 0.000 0.866 71 T HN 0.474 nan 8.240 nan 0.000 0.444 75 L N 2.248 123.555 121.223 0.141 0.000 2.017 75 L HA -0.122 4.219 4.340 0.001 0.000 0.208 75 L C 2.349 179.262 176.870 0.071 0.000 1.073 75 L CA 1.713 56.618 54.840 0.109 0.000 0.745 75 L CB -0.336 41.761 42.059 0.063 0.000 0.894 75 L HN 0.176 nan 8.230 nan 0.000 0.432 76 Q N -0.636 119.183 119.800 0.032 0.000 2.061 76 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 76 Q C 2.333 178.297 176.000 -0.061 0.000 0.984 76 Q CA 1.202 57.000 55.803 -0.008 0.000 0.846 76 Q CB -0.138 28.594 28.738 -0.010 0.000 0.902 76 Q HN 0.308 nan 8.270 nan 0.000 0.421 77 R N 0.251 120.681 120.500 -0.116 0.000 2.139 77 R HA -0.111 4.229 4.340 0.001 0.000 0.243 77 R C 1.184 177.185 176.300 -0.500 0.000 1.145 77 R CA 1.294 57.204 56.100 -0.317 0.000 0.976 77 R CB -0.527 29.494 30.300 -0.465 0.000 0.866 77 R HN 0.518 nan 8.270 nan 0.000 0.449 78 H N -1.052 117.983 119.070 -0.058 0.000 2.505 78 H HA 0.212 4.769 4.556 0.001 0.000 0.286 78 H C 0.756 176.060 175.328 -0.040 0.000 1.072 78 H CA 0.354 56.364 56.048 -0.063 0.000 1.141 78 H CB 0.418 30.127 29.762 -0.089 0.000 1.550 78 H HN 0.316 nan 8.280 nan 0.000 0.547 79 G N 1.727 110.532 108.800 0.008 0.000 2.321 79 G HA2 -0.297 3.664 3.960 0.001 0.000 0.287 79 G HA3 -0.297 3.664 3.960 0.001 0.000 0.287 79 G C 0.173 175.086 174.900 0.021 0.000 1.018 79 G CA 0.617 45.721 45.100 0.007 0.000 0.855 79 G HN 0.303 nan 8.290 nan 0.000 0.507 80 L N -2.306 118.940 121.223 0.038 0.000 2.341 80 L HA 0.825 5.166 4.340 0.001 0.000 0.267 80 L C 1.778 178.658 176.870 0.017 0.000 1.022 80 L CA -0.179 54.677 54.840 0.027 0.000 0.844 80 L CB 1.443 43.526 42.059 0.040 0.000 1.436 80 L HN 0.763 nan 8.230 nan 0.000 0.483 81 G N -0.702 108.099 108.800 0.003 0.000 2.238 81 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 81 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 81 G C 0.461 175.348 174.900 -0.023 0.000 0.996 81 G CA 0.389 45.485 45.100 -0.008 0.000 0.632 81 G HN 0.689 nan 8.290 nan 0.000 0.503 82 D N 1.107 121.495 120.400 -0.020 0.000 2.144 82 D HA -0.032 4.609 4.640 0.001 0.000 0.199 82 D C 1.938 178.213 176.300 -0.042 0.000 0.984 82 D CA 1.519 55.504 54.000 -0.025 0.000 0.834 82 D CB -0.020 40.770 40.800 -0.018 0.000 0.955 82 D HN 0.594 nan 8.370 nan 0.000 0.465 83 N N 0.338 119.007 118.700 -0.050 0.000 2.376 83 N HA 0.019 4.760 4.740 0.001 0.000 0.249 83 N C -1.074 174.361 175.510 -0.124 0.000 1.140 83 N CA -0.039 52.963 53.050 -0.079 0.000 0.870 83 N CB 0.417 38.868 38.487 -0.060 0.000 1.124 83 N HN -0.066 nan 8.380 nan 0.000 0.505 84 V N 0.628 120.473 119.914 -0.115 0.000 2.443 84 V HA 0.317 4.437 4.120 0.001 0.000 0.293 84 V C -0.249 175.758 176.094 -0.145 0.000 1.021 84 V CA -0.616 61.602 62.300 -0.138 0.000 0.848 84 V CB 1.600 33.383 31.823 -0.067 0.000 0.998 84 V HN 0.133 nan 8.190 nan 0.000 0.424 85 T N 7.001 121.410 114.554 -0.241 0.000 2.811 85 T HA 0.515 4.866 4.350 0.001 0.000 0.309 85 T C 0.255 174.929 174.700 -0.044 0.000 1.005 85 T CA -0.089 61.916 62.100 -0.159 0.000 0.955 85 T CB 0.104 68.818 68.868 -0.258 0.000 0.970 85 T HN 0.316 nan 8.240 nan 0.000 0.496 89 G N 1.966 110.775 108.800 0.016 0.000 2.655 89 G HA2 -0.153 3.808 3.960 0.001 0.000 0.680 89 G HA3 -0.153 3.808 3.960 0.001 0.000 0.680 89 G C -0.706 174.202 174.900 0.012 0.000 1.302 89 G CA -0.247 44.861 45.100 0.013 0.000 0.872 89 G HN 0.621 nan 8.290 nan 0.000 0.540 90 D N 0.599 121.005 120.400 0.009 0.000 2.581 90 D HA 0.426 5.067 4.640 0.001 0.000 0.238 90 D C 1.643 177.948 176.300 0.007 0.000 1.145 90 D CA 1.553 55.557 54.000 0.008 0.000 0.866 90 D CB 0.808 41.612 40.800 0.006 0.000 1.151 90 D HN 1.197 nan 8.370 nan 0.000 0.500 91 A N 5.617 128.441 122.820 0.007 0.000 1.892 91 A HA -0.142 4.179 4.320 0.001 0.000 0.218 91 A C -0.427 177.158 177.584 0.002 0.000 1.188 91 A CA 1.269 53.310 52.037 0.007 0.000 0.631 91 A CB -1.319 17.684 19.000 0.006 0.000 0.822 91 A HN 0.608 nan 8.150 nan 0.000 0.447 92 P HA -0.115 nan 4.420 nan 0.000 0.216 92 P C 1.194 178.491 177.300 -0.005 0.000 1.153 92 P CA 1.406 64.505 63.100 -0.002 0.000 0.848 92 P CB -0.060 31.640 31.700 -0.000 0.000 0.787 93 E N -0.277 119.922 120.200 -0.002 0.000 2.051 93 E HA -0.152 4.199 4.350 0.001 0.000 0.192 93 E C 2.122 178.718 176.600 -0.006 0.000 0.991 93 E CA 1.263 57.661 56.400 -0.003 0.000 0.799 93 E CB -0.645 29.056 29.700 0.001 0.000 0.748 93 E HN 0.126 nan 8.360 nan 0.000 0.449 94 A N 1.408 124.228 122.820 -0.001 0.000 1.883 94 A HA -0.173 4.148 4.320 0.001 0.000 0.217 94 A C 2.221 179.792 177.584 -0.022 0.000 1.186 94 A CA 1.113 53.150 52.037 -0.000 0.000 0.624 94 A CB -0.755 18.255 19.000 0.015 0.000 0.822 94 A HN 0.151 nan 8.150 nan 0.000 0.444 95 L N -0.694 120.514 121.223 -0.025 0.000 2.187 95 L HA -0.265 4.075 4.340 0.001 0.000 0.213 95 L C 2.480 179.313 176.870 -0.063 0.000 1.100 95 L CA 1.137 55.949 54.840 -0.047 0.000 0.765 95 L CB -0.464 41.578 42.059 -0.029 0.000 0.904 95 L HN 0.527 nan 8.230 nan 0.000 0.437 96 C N -0.455 118.819 119.300 -0.044 0.000 2.446 96 C HA -0.095 4.365 4.460 0.001 0.000 0.279 96 C C 2.332 177.288 174.990 -0.057 0.000 1.366 96 C CA 0.385 59.377 59.018 -0.043 0.000 1.763 96 C CB -0.790 26.934 27.740 -0.026 0.000 1.929 96 C HN 0.419 nan 8.230 nan 0.000 0.509 97 K N 0.347 120.711 120.400 -0.060 0.000 2.487 97 K HA 0.226 4.547 4.320 0.001 0.000 0.192 97 K C 0.274 176.799 176.600 -0.126 0.000 1.027 97 K CA 0.443 56.693 56.287 -0.061 0.000 1.054 97 K CB 0.132 32.615 32.500 -0.027 0.000 0.824 97 K HN 0.515 nan 8.250 nan 0.000 0.510 98 I N 1.628 122.075 120.570 -0.204 0.000 2.577 98 I HA 0.211 4.382 4.170 0.001 0.000 0.305 98 I C -2.175 173.756 176.117 -0.310 0.000 0.986 98 I CA -2.745 58.301 61.300 -0.423 0.000 1.189 98 I CB 1.431 39.136 38.000 -0.491 0.000 1.355 98 I HN -0.203 nan 8.210 nan 0.000 0.476 99 P HA 0.122 nan 4.420 nan 0.000 0.286 99 P C -1.209 176.015 177.300 -0.126 0.000 1.293 99 P CA -0.444 62.562 63.100 -0.156 0.000 0.770 99 P CB 0.420 32.071 31.700 -0.082 0.000 1.206 100 D N -0.524 119.843 120.400 -0.055 0.000 2.382 100 D HA 0.223 4.864 4.640 0.001 0.000 0.240 100 D C 0.106 176.398 176.300 -0.012 0.000 1.146 100 D CA 0.378 54.360 54.000 -0.029 0.000 0.897 100 D CB 0.006 40.802 40.800 -0.006 0.000 1.197 100 D HN 0.155 nan 8.370 nan 0.000 0.432 101 I N -1.497 119.073 120.570 0.001 0.000 2.693 101 I HA 0.382 4.553 4.170 0.001 0.000 0.303 101 I C 0.554 176.691 176.117 0.035 0.000 1.025 101 I CA -0.762 60.553 61.300 0.025 0.000 1.086 101 I CB 1.944 39.957 38.000 0.022 0.000 1.268 101 I HN 0.092 nan 8.210 nan 0.000 0.440 102 D N 2.933 123.358 120.400 0.041 0.000 2.323 102 D HA 0.321 4.962 4.640 0.001 0.000 0.218 102 D C 0.290 176.608 176.300 0.031 0.000 0.973 102 D CA 1.254 55.276 54.000 0.037 0.000 0.890 102 D CB 1.070 41.891 40.800 0.035 0.000 1.011 102 D HN 0.376 nan 8.370 nan 0.000 0.499 103 I N 0.683 121.271 120.570 0.029 0.000 2.533 103 I HA 0.439 4.609 4.170 0.001 0.000 0.290 103 I C -0.961 175.165 176.117 0.016 0.000 1.056 103 I CA -0.818 60.492 61.300 0.016 0.000 1.057 103 I CB 2.461 40.469 38.000 0.015 0.000 1.240 103 I HN -0.219 nan 8.210 nan 0.000 0.423 104 A N 5.845 128.663 122.820 -0.003 0.000 2.353 104 A HA 0.791 5.112 4.320 0.001 0.000 0.299 104 A C -1.180 176.394 177.584 -0.017 0.000 1.089 104 A CA -0.508 51.526 52.037 -0.006 0.000 0.736 104 A CB 1.535 20.524 19.000 -0.018 0.000 1.195 104 A HN 0.408 nan 8.150 nan 0.000 0.447 105 V N 3.643 123.552 119.914 -0.008 0.000 2.350 105 V HA 0.350 4.471 4.120 0.001 0.000 0.285 105 V C -0.464 175.623 176.094 -0.012 0.000 1.014 105 V CA -0.427 61.864 62.300 -0.014 0.000 0.831 105 V CB 1.498 33.313 31.823 -0.013 0.000 1.000 105 V HN 0.647 nan 8.190 nan 0.000 0.433 106 V N 5.023 124.926 119.914 -0.018 0.000 2.311 106 V HA 0.519 4.640 4.120 0.001 0.000 0.275 106 V C 1.016 177.101 176.094 -0.015 0.000 1.022 106 V CA 0.424 62.714 62.300 -0.016 0.000 0.830 106 V CB 0.879 32.689 31.823 -0.022 0.000 1.012 106 V HN 0.886 nan 8.190 nan 0.000 0.452 107 G N 3.610 112.401 108.800 -0.014 0.000 2.641 107 G HA2 0.156 4.116 3.960 0.001 0.000 0.211 107 G HA3 0.156 4.116 3.960 0.001 0.000 0.211 107 G C 1.040 175.932 174.900 -0.013 0.000 1.190 107 G CA 0.391 45.481 45.100 -0.017 0.000 0.842 107 G HN 0.873 nan 8.290 nan 0.000 0.585 108 G N 1.479 110.273 108.800 -0.011 0.000 2.401 108 G HA2 0.276 4.237 3.960 0.001 0.000 0.288 108 G HA3 0.276 4.237 3.960 0.001 0.000 0.288 108 G C 1.378 176.276 174.900 -0.004 0.000 0.917 108 G CA 0.793 45.889 45.100 -0.007 0.000 1.610 108 G HN 0.595 nan 8.290 nan 0.000 0.439 109 S N 2.799 118.497 115.700 -0.002 0.000 2.368 109 S HA -0.126 4.344 4.470 0.001 0.000 0.226 109 S C 2.356 176.958 174.600 0.003 0.000 1.044 109 S CA 1.092 59.293 58.200 0.002 0.000 1.062 109 S CB -0.879 62.325 63.200 0.006 0.000 0.931 109 S HN 2.005 nan 8.310 nan 0.000 0.440 110 G N 1.579 110.381 108.800 0.003 0.000 2.402 110 G HA2 0.019 3.980 3.960 0.001 0.000 0.300 110 G HA3 0.019 3.980 3.960 0.001 0.000 0.300 110 G C 1.308 176.212 174.900 0.006 0.000 0.987 110 G CA 0.977 46.079 45.100 0.004 0.000 0.881 110 G HN 1.726 nan 8.290 nan 0.000 0.512 111 G N 0.398 109.203 108.800 0.008 0.000 4.861 111 G HA2 -0.431 3.530 3.960 0.001 0.000 0.226 111 G HA3 -0.431 3.530 3.960 0.001 0.000 0.226 111 G C 1.090 175.997 174.900 0.011 0.000 1.350 111 G CA 1.153 46.259 45.100 0.011 0.000 1.018 111 G HN 1.852 nan 8.290 nan 0.000 0.712 112 E N 2.356 122.561 120.200 0.008 0.000 2.401 112 E HA 0.152 4.503 4.350 0.001 0.000 0.203 112 E C 2.028 178.631 176.600 0.005 0.000 1.229 112 E CA 0.746 57.150 56.400 0.007 0.000 1.000 112 E CB -0.071 29.632 29.700 0.006 0.000 1.052 112 E HN 0.632 nan 8.360 nan 0.000 0.497 113 L N 1.103 122.329 121.223 0.005 0.000 2.012 113 L HA -0.293 4.048 4.340 0.001 0.000 0.210 113 L C 2.598 179.467 176.870 -0.001 0.000 1.073 113 L CA 2.260 57.100 54.840 0.000 0.000 0.748 113 L CB -0.675 41.384 42.059 0.000 0.000 0.891 113 L HN 0.295 nan 8.230 nan 0.000 0.431 114 Q N -0.521 119.280 119.800 0.002 0.000 2.135 114 Q HA -0.305 4.036 4.340 0.001 0.000 0.204 114 Q C 2.195 178.199 176.000 0.007 0.000 0.981 114 Q CA 2.284 58.088 55.803 0.002 0.000 0.856 114 Q CB -0.214 28.527 28.738 0.005 0.000 0.902 114 Q HN 0.786 nan 8.270 nan 0.000 0.425 115 E N 0.068 120.271 120.200 0.007 0.000 2.047 115 E HA -0.164 4.187 4.350 0.001 0.000 0.191 115 E C 2.126 178.730 176.600 0.007 0.000 0.987 115 E CA 1.043 57.447 56.400 0.007 0.000 0.799 115 E CB -0.150 29.553 29.700 0.005 0.000 0.752 115 E HN 0.470 nan 8.360 nan 0.000 0.449 116 I N 1.095 121.667 120.570 0.004 0.000 2.208 116 I HA -0.316 3.855 4.170 0.001 0.000 0.245 116 I C 2.441 178.561 176.117 0.005 0.000 1.097 116 I CA 0.989 62.290 61.300 0.002 0.000 1.363 116 I CB -0.234 37.765 38.000 -0.002 0.000 1.051 116 I HN 0.245 nan 8.210 nan 0.000 0.413 117 L N -0.036 121.190 121.223 0.005 0.000 2.046 117 L HA -0.208 4.132 4.340 0.001 0.000 0.208 117 L C 2.800 179.697 176.870 0.046 0.000 1.077 117 L CA 1.354 56.202 54.840 0.014 0.000 0.747 117 L CB -0.628 41.434 42.059 0.005 0.000 0.896 117 L HN 0.208 nan 8.230 nan 0.000 0.432 118 R N 0.128 120.650 120.500 0.038 0.000 2.073 118 R HA -0.140 4.201 4.340 0.001 0.000 0.234 118 R C 2.297 178.619 176.300 0.036 0.000 1.134 118 R CA 1.438 57.563 56.100 0.042 0.000 0.952 118 R CB -0.369 29.945 30.300 0.023 0.000 0.850 118 R HN 0.333 nan 8.270 nan 0.000 0.433 119 I N 0.797 121.380 120.570 0.021 0.000 2.127 119 I HA -0.331 3.839 4.170 0.001 0.000 0.241 119 I C 2.394 178.523 176.117 0.019 0.000 1.075 119 I CA 1.548 62.855 61.300 0.012 0.000 1.334 119 I CB -0.382 37.618 38.000 0.001 0.000 1.040 119 I HN 0.173 nan 8.210 nan 0.000 0.405 120 I N 0.695 121.279 120.570 0.024 0.000 2.208 120 I HA -0.354 3.817 4.170 0.001 0.000 0.245 120 I C 2.695 178.858 176.117 0.077 0.000 1.097 120 I CA 1.478 62.797 61.300 0.031 0.000 1.363 120 I CB -0.524 37.483 38.000 0.013 0.000 1.051 120 I HN 0.271 nan 8.210 nan 0.000 0.413 121 K N 0.974 121.453 120.400 0.130 0.000 2.113 121 K HA -0.250 4.071 4.320 0.001 0.000 0.208 121 K C 1.486 178.150 176.600 0.107 0.000 1.047 121 K CA 2.066 58.483 56.287 0.217 0.000 0.928 121 K CB -0.105 32.526 32.500 0.218 0.000 0.716 121 K HN 0.294 nan 8.250 nan 0.000 0.446 122 D N 0.558 120.991 120.400 0.056 0.000 2.224 122 D HA -0.087 4.553 4.640 0.001 0.000 0.205 122 D C 0.992 177.304 176.300 0.019 0.000 0.965 122 D CA 1.076 55.090 54.000 0.024 0.000 0.852 122 D CB 0.152 40.958 40.800 0.010 0.000 0.947 122 D HN 0.358 nan 8.370 nan 0.000 0.494 123 K N -0.033 120.380 120.400 0.023 0.000 2.372 123 K HA 0.136 4.457 4.320 0.001 0.000 0.200 123 K C 0.203 176.817 176.600 0.023 0.000 1.022 123 K CA -0.447 55.845 56.287 0.007 0.000 1.125 123 K CB 0.903 33.394 32.500 -0.016 0.000 0.855 123 K HN -0.022 nan 8.250 nan 0.000 0.524 124 L N 2.784 124.039 121.223 0.054 0.000 2.325 124 L HA 0.104 4.444 4.340 0.001 0.000 0.284 124 L C -0.145 176.762 176.870 0.062 0.000 1.089 124 L CA 0.116 55.001 54.840 0.074 0.000 0.836 124 L CB 0.235 42.382 42.059 0.146 0.000 1.184 124 L HN -0.061 nan 8.230 nan 0.000 0.444 125 K N 5.573 126.001 120.400 0.046 0.000 2.336 125 K HA 0.134 4.454 4.320 0.001 0.000 0.262 125 K C -2.172 174.456 176.600 0.048 0.000 0.992 125 K CA -1.275 55.035 56.287 0.038 0.000 0.927 125 K CB -0.083 32.436 32.500 0.032 0.000 0.956 125 K HN 0.441 nan 8.250 nan 0.000 0.495 126 P HA -0.059 nan 4.420 nan 0.000 0.266 126 P C 0.280 177.609 177.300 0.047 0.000 1.195 126 P CA 0.765 63.888 63.100 0.039 0.000 0.768 126 P CB 0.489 32.203 31.700 0.023 0.000 0.838 127 G N 1.545 110.381 108.800 0.060 0.000 2.155 127 G HA2 -0.179 3.782 3.960 0.001 0.000 0.257 127 G HA3 -0.179 3.782 3.960 0.001 0.000 0.257 127 G C 0.649 175.589 174.900 0.067 0.000 0.983 127 G CA -0.118 45.018 45.100 0.061 0.000 0.676 127 G HN 0.892 nan 8.290 nan 0.000 0.528 128 G N -0.777 108.072 108.800 0.082 0.000 2.569 128 G HA2 0.593 4.554 3.960 0.001 0.000 0.249 128 G HA3 0.593 4.554 3.960 0.001 0.000 0.249 128 G C 0.016 174.953 174.900 0.063 0.000 1.216 128 G CA -0.546 44.596 45.100 0.069 0.000 0.845 128 G HN 0.554 nan 8.290 nan 0.000 0.568 129 R N -0.385 120.130 120.500 0.024 0.000 2.599 129 R HA 0.542 4.882 4.340 0.001 0.000 0.295 129 R C -0.492 175.777 176.300 -0.053 0.000 0.963 129 R CA -0.493 55.603 56.100 -0.006 0.000 0.883 129 R CB 2.213 32.517 30.300 0.007 0.000 1.171 129 R HN 0.379 nan 8.270 nan 0.000 0.450 130 I N 4.013 124.510 120.570 -0.123 0.000 2.474 130 I HA 0.487 4.658 4.170 0.001 0.000 0.294 130 I C -0.531 175.540 176.117 -0.076 0.000 1.005 130 I CA -0.816 60.395 61.300 -0.147 0.000 1.113 130 I CB 1.747 39.561 38.000 -0.311 0.000 1.289 130 I HN 0.453 nan 8.210 nan 0.000 0.436 131 I N 6.300 126.845 120.570 -0.041 0.000 2.500 131 I HA 0.324 4.495 4.170 0.001 0.000 0.286 131 I C -0.853 175.258 176.117 -0.011 0.000 1.063 131 I CA -0.672 60.632 61.300 0.007 0.000 1.062 131 I CB 2.146 40.144 38.000 -0.003 0.000 1.223 131 I HN 0.137 nan 8.210 nan 0.000 0.435 132 V N 4.400 124.312 119.914 -0.004 0.000 2.398 132 V HA 0.386 4.507 4.120 0.001 0.000 0.286 132 V C 0.206 176.301 176.094 0.002 0.000 1.026 132 V CA -0.470 61.822 62.300 -0.014 0.000 0.868 132 V CB 1.699 33.506 31.823 -0.028 0.000 0.982 132 V HN 0.687 nan 8.190 nan 0.000 0.443 133 T N 4.751 119.303 114.554 -0.004 0.000 2.728 133 T HA 0.601 4.952 4.350 0.001 0.000 0.296 133 T C 0.186 174.886 174.700 -0.001 0.000 0.940 133 T CA -0.139 61.960 62.100 -0.002 0.000 1.013 133 T CB 1.051 69.910 68.868 -0.014 0.000 0.912 133 T HN 0.891 nan 8.240 nan 0.000 0.484 134 A N 3.954 126.778 122.820 0.007 0.000 2.287 134 A HA 0.637 4.958 4.320 0.001 0.000 0.317 134 A C 0.665 178.255 177.584 0.010 0.000 1.220 134 A CA -0.612 51.430 52.037 0.010 0.000 0.835 134 A CB 0.254 19.265 19.000 0.017 0.000 1.180 134 A HN 0.722 nan 8.150 nan 0.000 0.500 135 I N 1.881 122.455 120.570 0.007 0.000 3.172 135 I HA 0.128 4.298 4.170 0.001 0.000 0.278 135 I C 0.640 176.763 176.117 0.010 0.000 1.174 135 I CA 0.947 62.250 61.300 0.005 0.000 1.445 135 I CB -0.654 37.346 38.000 -0.002 0.000 1.175 135 I HN 0.520 nan 8.210 nan 0.000 0.447 136 L N 0.953 122.185 121.223 0.014 0.000 2.334 136 L HA 0.168 4.508 4.340 0.001 0.000 0.277 136 L C 1.402 178.290 176.870 0.029 0.000 1.075 136 L CA -0.416 54.435 54.840 0.019 0.000 0.804 136 L CB 1.530 43.601 42.059 0.019 0.000 1.174 136 L HN 0.033 nan 8.230 nan 0.000 0.438 137 L N 2.030 123.270 121.223 0.028 0.000 2.127 137 L HA -0.193 4.148 4.340 0.001 0.000 0.211 137 L C 2.023 178.932 176.870 0.065 0.000 1.089 137 L CA 1.927 56.789 54.840 0.037 0.000 0.757 137 L CB -0.339 41.731 42.059 0.019 0.000 0.899 137 L HN 0.645 nan 8.230 nan 0.000 0.434 138 E N -0.640 119.596 120.200 0.061 0.000 2.072 138 E HA -0.124 4.226 4.350 0.001 0.000 0.190 138 E C 2.101 178.773 176.600 0.120 0.000 0.982 138 E CA 1.755 58.211 56.400 0.095 0.000 0.803 138 E CB -0.665 29.073 29.700 0.064 0.000 0.755 138 E HN 0.491 nan 8.360 nan 0.000 0.453 139 T N 1.095 115.692 114.554 0.072 0.000 2.720 139 T HA -0.160 4.191 4.350 0.001 0.000 0.268 139 T C 1.603 176.333 174.700 0.051 0.000 1.037 139 T CA 1.442 63.572 62.100 0.050 0.000 1.144 139 T CB -0.182 68.703 68.868 0.028 0.000 0.864 139 T HN 0.103 nan 8.240 nan 0.000 0.444 140 K N 0.286 120.726 120.400 0.067 0.000 2.044 140 K HA -0.105 4.216 4.320 0.001 0.000 0.210 140 K C 1.963 178.613 176.600 0.085 0.000 1.049 140 K CA 1.541 57.866 56.287 0.064 0.000 0.927 140 K CB -0.375 32.169 32.500 0.074 0.000 0.713 140 K HN 0.260 nan 8.250 nan 0.000 0.443 141 F N 2.195 122.141 119.950 -0.007 0.000 2.060 141 F HA -0.197 4.331 4.527 0.001 0.000 0.295 141 F C 2.473 178.269 175.800 -0.006 0.000 1.120 141 F CA 1.841 59.837 58.000 -0.007 0.000 1.205 141 F CB -0.449 38.548 39.000 -0.005 0.000 0.986 141 F HN -0.005 nan 8.300 nan 0.000 0.470 142 E N 1.396 121.606 120.200 0.017 0.000 2.114 142 E HA -0.141 4.210 4.350 0.001 0.000 0.199 142 E C 1.085 177.596 176.600 -0.148 0.000 1.008 142 E CA 1.116 57.467 56.400 -0.081 0.000 0.810 142 E CB -0.744 28.982 29.700 0.043 0.000 0.739 142 E HN 0.444 nan 8.360 nan 0.000 0.456 146 C N 2.145 121.367 119.300 -0.131 0.000 2.388 146 C HA -0.120 4.341 4.460 0.001 0.000 0.277 146 C C 2.548 177.550 174.990 0.020 0.000 1.210 146 C CA 1.267 60.259 59.018 -0.043 0.000 1.743 146 C CB -1.259 26.464 27.740 -0.027 0.000 2.047 146 C HN 0.458 nan 8.230 nan 0.000 0.458 147 L N 0.263 121.493 121.223 0.011 0.000 2.043 147 L HA -0.234 4.107 4.340 0.001 0.000 0.212 147 L C 2.839 179.822 176.870 0.189 0.000 1.075 147 L CA 1.860 56.768 54.840 0.114 0.000 0.752 147 L CB -0.789 41.236 42.059 -0.056 0.000 0.891 147 L HN 0.415 nan 8.230 nan 0.000 0.432 148 R N 0.175 120.702 120.500 0.045 0.000 2.075 148 R HA -0.161 4.180 4.340 0.001 0.000 0.232 148 R C 1.765 178.073 176.300 0.013 0.000 1.126 148 R CA 1.736 57.850 56.100 0.024 0.000 0.963 148 R CB -0.052 30.226 30.300 -0.036 0.000 0.858 148 R HN 0.303 nan 8.270 nan 0.000 0.435 149 D N 0.394 120.795 120.400 0.002 0.000 2.219 149 D HA -0.098 4.543 4.640 0.001 0.000 0.205 149 D C 1.220 177.514 176.300 -0.010 0.000 0.970 149 D CA 0.916 54.910 54.000 -0.010 0.000 0.851 149 D CB 0.092 40.884 40.800 -0.015 0.000 0.943 149 D HN 0.297 nan 8.370 nan 0.000 0.488 150 L N -0.544 120.697 121.223 0.029 0.000 2.653 150 L HA 0.272 4.612 4.340 0.001 0.000 0.232 150 L C 1.221 177.950 176.870 -0.236 0.000 1.169 150 L CA 0.003 54.827 54.840 -0.028 0.000 0.951 150 L CB -0.207 41.936 42.059 0.140 0.000 1.181 150 L HN 0.056 nan 8.230 nan 0.000 0.460 151 G N -0.162 108.549 108.800 -0.148 0.000 2.160 151 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 151 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 151 G C 0.045 174.795 174.900 -0.250 0.000 1.008 151 G CA -0.173 44.805 45.100 -0.204 0.000 0.724 151 G HN 0.250 nan 8.290 nan 0.000 0.514 152 F N 0.411 120.339 119.950 -0.037 0.000 2.403 152 F HA 0.443 4.970 4.527 0.001 0.000 0.326 152 F C 0.743 176.513 175.800 -0.049 0.000 1.081 152 F CA -0.743 57.235 58.000 -0.037 0.000 1.041 152 F CB 0.945 39.922 39.000 -0.039 0.000 1.234 152 F HN -0.074 nan 8.300 nan 0.000 0.503 153 D N 1.932 122.445 120.400 0.188 0.000 2.347 153 D HA 0.260 4.901 4.640 0.001 0.000 0.235 153 D C -0.698 175.605 176.300 0.004 0.000 1.149 153 D CA 0.087 54.122 54.000 0.060 0.000 0.850 153 D CB 1.630 42.454 40.800 0.040 0.000 1.061 153 D HN 0.048 nan 8.370 nan 0.000 0.487 154 V N 3.837 123.721 119.914 -0.051 0.000 2.481 154 V HA 0.294 4.415 4.120 0.001 0.000 0.286 154 V C 0.483 176.425 176.094 -0.252 0.000 1.042 154 V CA -0.694 61.515 62.300 -0.151 0.000 0.928 154 V CB 1.498 33.251 31.823 -0.117 0.000 0.986 154 V HN 0.434 nan 8.190 nan 0.000 0.462 155 N N 3.394 121.797 118.700 -0.495 0.000 2.265 155 N HA 0.690 5.431 4.740 0.001 0.000 0.300 155 N C -1.185 173.949 175.510 -0.625 0.000 1.148 155 N CA -0.467 52.198 53.050 -0.643 0.000 0.772 155 N CB 3.248 41.071 38.487 -1.107 0.000 1.434 155 N HN 0.694 nan 8.380 nan 0.000 0.481 156 I N -0.183 120.213 120.570 -0.291 0.000 2.656 156 I HA 0.384 4.554 4.170 0.001 0.000 0.292 156 I C -1.294 174.866 176.117 0.070 0.000 1.144 156 I CA -0.231 61.025 61.300 -0.073 0.000 1.038 156 I CB 2.139 40.110 38.000 -0.048 0.000 1.244 156 I HN 0.327 nan 8.210 nan 0.000 0.420 157 T N 5.680 120.327 114.554 0.156 0.000 2.890 157 T HA 0.335 4.686 4.350 0.001 0.000 0.295 157 T C -0.927 173.821 174.700 0.081 0.000 0.993 157 T CA -0.499 61.682 62.100 0.134 0.000 0.979 157 T CB 1.378 70.351 68.868 0.174 0.000 0.967 157 T HN 0.466 nan 8.240 nan 0.000 0.441 158 E N 3.090 123.321 120.200 0.052 0.000 2.174 158 E HA 0.374 4.725 4.350 0.001 0.000 0.282 158 E C -0.752 175.865 176.600 0.028 0.000 0.992 158 E CA -0.416 56.006 56.400 0.036 0.000 0.803 158 E CB 1.447 31.164 29.700 0.029 0.000 1.090 158 E HN 0.513 nan 8.360 nan 0.000 0.396 159 L N 3.909 125.145 121.223 0.021 0.000 2.305 159 L HA 0.354 4.695 4.340 0.001 0.000 0.284 159 L C 0.058 176.933 176.870 0.009 0.000 1.013 159 L CA -0.476 54.372 54.840 0.013 0.000 0.819 159 L CB 1.095 43.158 42.059 0.007 0.000 1.227 159 L HN 0.252 nan 8.230 nan 0.000 0.417 160 N N 5.416 124.121 118.700 0.008 0.000 2.564 160 N HA 0.443 5.183 4.740 0.001 0.000 0.248 160 N C -0.851 174.661 175.510 0.005 0.000 0.986 160 N CA -0.333 52.721 53.050 0.006 0.000 0.921 160 N CB 1.869 40.361 38.487 0.007 0.000 1.136 160 N HN 0.388 nan 8.380 nan 0.000 0.509 161 I N 1.316 121.888 120.570 0.003 0.000 2.498 161 I HA 0.581 4.751 4.170 0.001 0.000 0.301 161 I C 0.250 176.369 176.117 0.003 0.000 0.984 161 I CA -0.669 60.633 61.300 0.003 0.000 1.204 161 I CB 1.691 39.692 38.000 0.001 0.000 1.362 161 I HN 0.306 nan 8.210 nan 0.000 0.471 162 A N 5.715 128.537 122.820 0.004 0.000 2.427 162 A HA 0.802 5.122 4.320 0.001 0.000 0.298 162 A C -0.725 176.862 177.584 0.005 0.000 1.036 162 A CA -0.754 51.286 52.037 0.004 0.000 0.701 162 A CB 1.228 20.231 19.000 0.004 0.000 1.250 162 A HN 0.716 nan 8.150 nan 0.000 0.412 163 R N 1.088 121.591 120.500 0.005 0.000 2.711 163 R HA 0.622 4.962 4.340 0.001 0.000 0.284 163 R C 0.284 176.588 176.300 0.006 0.000 0.968 163 R CA -0.648 55.456 56.100 0.006 0.000 0.924 163 R CB 2.242 32.547 30.300 0.008 0.000 1.162 163 R HN 0.826 nan 8.270 nan 0.000 0.465 164 G N 1.248 110.052 108.800 0.006 0.000 2.415 164 G HA2 0.248 4.209 3.960 0.001 0.000 0.269 164 G HA3 0.248 4.209 3.960 0.001 0.000 0.269 164 G C -0.631 174.272 174.900 0.006 0.000 1.209 164 G CA -0.437 44.666 45.100 0.005 0.000 0.835 164 G HN 0.419 nan 8.290 nan 0.000 0.534 165 R N 1.759 122.262 120.500 0.006 0.000 2.393 165 R HA 0.555 4.896 4.340 0.001 0.000 0.315 165 R C -0.082 176.221 176.300 0.005 0.000 0.952 165 R CA -0.683 55.421 56.100 0.006 0.000 0.842 165 R CB 1.200 31.503 30.300 0.006 0.000 1.163 165 R HN 0.573 nan 8.270 nan 0.000 0.450 166 A N 6.241 129.064 122.820 0.005 0.000 2.409 166 A HA 0.384 4.705 4.320 0.001 0.000 0.267 166 A C -0.376 177.211 177.584 0.004 0.000 1.127 166 A CA -0.270 51.770 52.037 0.004 0.000 0.795 166 A CB 0.240 19.242 19.000 0.004 0.000 1.061 166 A HN 0.715 nan 8.150 nan 0.000 0.502 167 L N 1.234 122.459 121.223 0.004 0.000 2.260 167 L HA 0.399 4.740 4.340 0.001 0.000 0.265 167 L C 0.474 177.346 176.870 0.003 0.000 1.015 167 L CA -1.072 53.770 54.840 0.003 0.000 0.826 167 L CB 0.964 43.025 42.059 0.003 0.000 1.373 167 L HN 0.633 nan 8.230 nan 0.000 0.450 168 D N 0.230 120.632 120.400 0.003 0.000 2.097 168 D HA -0.123 4.518 4.640 0.001 0.000 0.197 168 D C 1.932 178.234 176.300 0.002 0.000 0.984 168 D CA 1.374 55.375 54.000 0.002 0.000 0.826 168 D CB 0.019 40.820 40.800 0.002 0.000 0.973 168 D HN 0.474 nan 8.370 nan 0.000 0.460 169 R N 0.670 121.171 120.500 0.002 0.000 2.193 169 R HA 0.129 4.470 4.340 0.001 0.000 0.229 169 R C 1.132 177.433 176.300 0.002 0.000 1.110 169 R CA 1.089 57.190 56.100 0.002 0.000 0.988 169 R CB -0.151 30.151 30.300 0.002 0.000 0.871 169 R HN 0.168 nan 8.270 nan 0.000 0.458 170 G N -0.831 107.970 108.800 0.002 0.000 2.357 170 G HA2 -0.002 3.958 3.960 0.001 0.000 0.289 170 G HA3 -0.002 3.958 3.960 0.001 0.000 0.289 170 G C -0.961 173.941 174.900 0.003 0.000 1.302 170 G CA -0.495 44.606 45.100 0.002 0.000 0.936 170 G HN 0.041 nan 8.290 nan 0.000 0.513 175 S N 4.761 120.463 115.700 0.004 0.000 2.580 175 S HA 0.607 5.078 4.470 0.001 0.000 0.274 175 S C 0.049 174.650 174.600 0.003 0.000 1.329 175 S CA -0.703 57.499 58.200 0.003 0.000 1.036 175 S CB 0.829 64.031 63.200 0.003 0.000 0.919 175 S HN 0.548 nan 8.310 nan 0.000 0.515 176 R N 2.098 122.599 120.500 0.002 0.000 2.643 176 R HA 0.393 4.734 4.340 0.001 0.000 0.272 176 R C -0.123 176.177 176.300 -0.000 0.000 0.995 176 R CA -0.850 55.250 56.100 -0.000 0.000 1.032 176 R CB 0.249 30.548 30.300 -0.002 0.000 1.126 176 R HN 0.552 nan 8.270 nan 0.000 0.505 177 N N 1.867 120.566 118.700 -0.002 0.000 2.453 177 N HA 0.180 4.921 4.740 0.001 0.000 0.253 177 N C -2.250 173.260 175.510 0.000 0.000 1.252 177 N CA -1.229 51.821 53.050 -0.000 0.000 0.917 177 N CB -0.166 38.320 38.487 -0.002 0.000 1.117 177 N HN 0.161 nan 8.380 nan 0.000 0.442 178 P HA 0.073 nan 4.420 nan 0.000 0.266 178 P C -0.742 176.562 177.300 0.006 0.000 1.195 178 P CA 0.052 63.156 63.100 0.006 0.000 0.768 178 P CB 0.618 32.323 31.700 0.009 0.000 0.838 179 V N 2.192 122.110 119.914 0.007 0.000 2.638 179 V HA 0.677 4.798 4.120 0.001 0.000 0.306 179 V C -0.065 176.039 176.094 0.015 0.000 1.052 179 V CA -0.796 61.508 62.300 0.007 0.000 0.885 179 V CB 1.819 33.642 31.823 -0.002 0.000 0.999 179 V HN 0.652 nan 8.190 nan 0.000 0.424 180 A N 5.406 128.239 122.820 0.021 0.000 2.324 180 A HA 0.934 5.254 4.320 0.001 0.000 0.330 180 A C -0.933 176.676 177.584 0.042 0.000 1.165 180 A CA -0.586 51.471 52.037 0.034 0.000 0.813 180 A CB 1.027 20.047 19.000 0.034 0.000 1.197 180 A HN 0.805 nan 8.150 nan 0.000 0.484 181 L N 2.925 124.192 121.223 0.074 0.000 2.316 181 L HA 0.400 4.741 4.340 0.001 0.000 0.280 181 L C -1.253 175.727 176.870 0.185 0.000 1.006 181 L CA -0.473 54.432 54.840 0.108 0.000 0.836 181 L CB 1.244 43.364 42.059 0.101 0.000 1.221 181 L HN 0.552 nan 8.230 nan 0.000 0.418 182 I N 4.475 125.107 120.570 0.105 0.000 2.331 182 I HA 0.322 4.492 4.170 0.001 0.000 0.292 182 I C -0.379 175.788 176.117 0.083 0.000 0.998 182 I CA -0.199 61.118 61.300 0.029 0.000 1.267 182 I CB 0.704 38.680 38.000 -0.040 0.000 1.386 182 I HN 0.329 nan 8.210 nan 0.000 0.476 183 Y N 2.309 122.565 120.300 -0.073 0.000 2.534 183 Y HA 0.780 5.331 4.550 0.001 0.000 0.345 183 Y C -0.195 175.644 175.900 -0.103 0.000 1.031 183 Y CA -1.399 56.644 58.100 -0.095 0.000 1.022 183 Y CB 0.800 39.220 38.460 -0.067 0.000 1.292 183 Y HN 0.551 nan 8.280 nan 0.000 0.459 184 T N -0.103 114.410 114.554 -0.068 0.000 2.909 184 T HA 0.599 4.950 4.350 0.001 0.000 0.289 184 T C 0.682 175.415 174.700 0.056 0.000 1.005 184 T CA -0.193 61.841 62.100 -0.110 0.000 1.084 184 T CB 1.051 69.712 68.868 -0.345 0.000 0.975 184 T HN 1.216 nan 8.240 nan 0.000 0.509 185 G N 1.721 110.561 108.800 0.067 0.000 2.484 185 G HA2 0.405 4.366 3.960 0.001 0.000 0.235 185 G HA3 0.405 4.366 3.960 0.001 0.000 0.235 185 G C 0.202 175.174 174.900 0.121 0.000 1.282 185 G CA -0.692 44.472 45.100 0.107 0.000 0.857 185 G HN 0.849 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.978 119.914 0.106 0.000 2.409 186 V HA 0.000 4.121 4.120 0.001 0.000 0.244 186 V CA 0.000 62.351 62.300 0.085 0.000 1.235 186 V CB 0.000 31.860 31.823 0.062 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556