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 1ko4_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LXGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKXA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAXQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLX XXXXXXXKTQ XLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.713 174.700 0.021 0.000 1.109 3 T CA 0.000 62.134 62.100 0.056 0.000 1.349 3 T CB 0.000 68.946 68.868 0.130 0.000 0.612 4 T N 3.497 118.071 114.554 0.033 0.000 2.837 4 T HA 0.551 4.903 4.350 0.003 0.000 0.285 4 T C -0.476 174.112 174.700 -0.186 0.000 0.984 4 T CA -0.424 61.619 62.100 -0.096 0.000 1.049 4 T CB 1.142 69.887 68.868 -0.204 0.000 0.947 4 T HN 0.265 nan 8.240 nan 0.000 0.472 5 N N 1.596 120.152 118.700 -0.240 0.000 2.699 5 N HA 0.155 4.897 4.740 0.003 0.000 0.232 5 N C 0.500 175.879 175.510 -0.219 0.000 1.027 5 N CA -0.319 52.575 53.050 -0.260 0.000 0.920 5 N CB 0.336 38.525 38.487 -0.496 0.000 1.148 5 N HN 0.557 nan 8.380 nan 0.000 0.509 6 H N 0.520 119.547 119.070 -0.072 0.000 2.541 6 H HA -0.018 4.540 4.556 0.004 0.000 0.289 6 H C 0.519 175.856 175.328 0.015 0.000 1.054 6 H CA 1.137 57.173 56.048 -0.019 0.000 1.250 6 H CB 0.566 30.323 29.762 -0.009 0.000 1.369 6 H HN 0.559 nan 8.280 nan 0.000 0.578 7 D N -0.678 119.754 120.400 0.053 0.000 2.348 7 D HA -0.015 4.627 4.640 0.003 0.000 0.211 7 D C 0.191 176.646 176.300 0.258 0.000 0.998 7 D CA 0.412 54.478 54.000 0.112 0.000 0.873 7 D CB 0.309 41.143 40.800 0.057 0.000 0.925 7 D HN 0.572 nan 8.370 nan 0.000 0.524 8 H N -0.820 118.270 119.070 0.032 0.000 2.483 8 H HA 0.407 4.965 4.556 0.004 0.000 0.338 8 H C -0.629 174.708 175.328 0.014 0.000 1.152 8 H CA -0.457 55.602 56.048 0.019 0.000 1.264 8 H CB 1.556 31.296 29.762 -0.036 0.000 1.510 8 H HN -0.038 nan 8.280 nan 0.000 0.530 9 H N 0.651 119.721 119.070 0.000 0.000 2.974 9 H HA 0.368 4.926 4.556 0.003 0.000 0.366 9 H C -1.401 173.781 175.328 -0.243 0.000 1.155 9 H CA -0.549 55.398 56.048 -0.168 0.000 1.186 9 H CB 1.174 30.806 29.762 -0.218 0.000 1.799 9 H HN 0.408 nan 8.280 nan 0.000 0.541 10 I N 4.270 124.549 120.570 -0.484 0.000 2.406 10 I HA 0.236 4.408 4.170 0.003 0.000 0.290 10 I C -1.140 174.739 176.117 -0.397 0.000 0.999 10 I CA -0.529 60.587 61.300 -0.307 0.000 1.124 10 I CB 1.309 39.145 38.000 -0.274 0.000 1.289 10 I HN 0.505 nan 8.210 nan 0.000 0.441 11 Y N 5.056 125.354 120.300 -0.003 0.000 2.334 11 Y HA 0.463 5.015 4.550 0.003 0.000 0.336 11 Y C -0.142 175.697 175.900 -0.101 0.000 0.960 11 Y CA -1.001 57.087 58.100 -0.021 0.000 1.164 11 Y CB 1.719 40.209 38.460 0.050 0.000 1.155 11 Y HN 0.189 nan 8.280 nan 0.000 0.478 12 V N 5.987 125.816 119.914 -0.140 0.000 2.368 12 V HA 0.173 4.295 4.120 0.003 0.000 0.266 12 V C 0.395 176.513 176.094 0.039 0.000 1.045 12 V CA -0.467 61.726 62.300 -0.178 0.000 0.899 12 V CB -0.119 31.343 31.823 -0.601 0.000 1.006 12 V HN 0.671 nan 8.190 nan 0.000 0.470 16 V N -1.016 118.897 119.914 -0.000 0.000 3.185 16 V HA 0.682 4.804 4.120 0.003 0.000 0.305 16 V C 1.140 177.257 176.094 0.038 0.000 1.090 16 V CA -0.115 62.168 62.300 -0.028 0.000 1.107 16 V CB 1.213 32.942 31.823 -0.157 0.000 1.061 16 V HN 1.032 nan 8.190 nan 0.000 0.480 17 S N 2.087 117.819 115.700 0.054 0.000 2.563 17 S HA 0.414 4.886 4.470 0.003 0.000 0.294 17 S C 1.259 175.892 174.600 0.055 0.000 1.279 17 S CA 0.961 59.196 58.200 0.059 0.000 1.069 17 S CB -0.412 62.823 63.200 0.058 0.000 0.828 17 S HN 2.527 nan 8.310 nan 0.000 0.497 18 G N 2.553 111.381 108.800 0.047 0.000 2.141 18 G HA2 -0.265 3.697 3.960 0.003 0.000 0.231 18 G HA3 -0.265 3.697 3.960 0.003 0.000 0.231 18 G C 0.606 175.527 174.900 0.035 0.000 0.984 18 G CA 0.514 45.635 45.100 0.035 0.000 0.660 18 G HN 1.242 nan 8.290 nan 0.000 0.525 19 S N -0.432 115.294 115.700 0.043 0.000 2.605 19 S HA 0.451 4.923 4.470 0.003 0.000 0.217 19 S C 1.979 176.597 174.600 0.029 0.000 0.958 19 S CA 1.117 59.340 58.200 0.039 0.000 0.919 19 S CB 0.440 63.670 63.200 0.049 0.000 0.780 19 S HN 2.288 nan 8.310 nan 0.000 0.507 20 G N 2.004 110.821 108.800 0.030 0.000 2.136 20 G HA2 -0.309 3.653 3.960 0.003 0.000 0.242 20 G HA3 -0.309 3.653 3.960 0.003 0.000 0.242 20 G C 0.820 175.735 174.900 0.025 0.000 0.989 20 G CA 0.460 45.573 45.100 0.022 0.000 0.682 20 G HN 0.495 nan 8.290 nan 0.000 0.522 21 K N 0.305 120.732 120.400 0.045 0.000 2.032 21 K HA -0.195 4.127 4.320 0.003 0.000 0.218 21 K C 2.621 179.254 176.600 0.055 0.000 1.054 21 K CA 1.994 58.317 56.287 0.059 0.000 0.941 21 K CB -0.474 32.078 32.500 0.087 0.000 0.720 21 K HN 0.408 nan 8.250 nan 0.000 0.449 22 S N 0.706 116.448 115.700 0.070 0.000 2.368 22 S HA -0.147 4.325 4.470 0.003 0.000 0.225 22 S C 2.143 176.743 174.600 -0.001 0.000 1.030 22 S CA 1.259 59.514 58.200 0.092 0.000 0.999 22 S CB -0.246 63.025 63.200 0.118 0.000 0.844 22 S HN 0.479 nan 8.310 nan 0.000 0.459 23 A N 0.967 123.784 122.820 -0.006 0.000 1.930 23 A HA -0.006 4.316 4.320 0.003 0.000 0.217 23 A C 2.311 179.847 177.584 -0.080 0.000 1.175 23 A CA 1.300 53.315 52.037 -0.036 0.000 0.627 23 A CB -0.702 18.288 19.000 -0.016 0.000 0.815 23 A HN 0.350 nan 8.150 nan 0.000 0.443 24 V N -0.232 119.641 119.914 -0.069 0.000 2.283 24 V HA -0.186 3.936 4.120 0.003 0.000 0.243 24 V C 3.061 179.061 176.094 -0.158 0.000 1.039 24 V CA 1.826 64.075 62.300 -0.086 0.000 1.016 24 V CB -1.287 30.507 31.823 -0.048 0.000 0.650 24 V HN 0.583 nan 8.190 nan 0.000 0.449 25 A N -0.032 122.671 122.820 -0.194 0.000 1.908 25 A HA -0.218 4.104 4.320 0.003 0.000 0.218 25 A C 2.480 179.648 177.584 -0.695 0.000 1.181 25 A CA 2.370 54.200 52.037 -0.344 0.000 0.627 25 A CB -0.764 18.123 19.000 -0.187 0.000 0.818 25 A HN 0.520 nan 8.150 nan 0.000 0.445 26 S N -0.483 114.743 115.700 -0.790 0.000 2.356 26 S HA -0.174 4.298 4.470 0.003 0.000 0.223 26 S C 1.993 176.409 174.600 -0.308 0.000 1.032 26 S CA 1.613 59.407 58.200 -0.677 0.000 1.005 26 S CB -0.330 62.655 63.200 -0.358 0.000 0.867 26 S HN 0.678 nan 8.310 nan 0.000 0.449 27 E N 1.295 121.374 120.200 -0.203 0.000 2.031 27 E HA -0.086 4.266 4.350 0.003 0.000 0.193 27 E C 1.974 178.514 176.600 -0.099 0.000 0.994 27 E CA 1.077 57.416 56.400 -0.103 0.000 0.800 27 E CB -0.542 29.110 29.700 -0.080 0.000 0.752 27 E HN 0.229 nan 8.360 nan 0.000 0.447 28 V N 0.745 120.577 119.914 -0.138 0.000 2.392 28 V HA -0.281 3.841 4.120 0.003 0.000 0.249 28 V C 2.297 178.318 176.094 -0.122 0.000 1.059 28 V CA 1.870 64.095 62.300 -0.124 0.000 1.051 28 V CB -0.875 30.872 31.823 -0.128 0.000 0.658 28 V HN 0.441 nan 8.190 nan 0.000 0.455 29 A N -1.303 121.429 122.820 -0.148 0.000 1.930 29 A HA -0.245 4.077 4.320 0.003 0.000 0.217 29 A C 2.239 179.785 177.584 -0.062 0.000 1.175 29 A CA 1.725 53.709 52.037 -0.088 0.000 0.627 29 A CB -0.804 18.140 19.000 -0.093 0.000 0.815 29 A HN 0.713 nan 8.150 nan 0.000 0.443 30 H N -0.566 118.404 119.070 -0.166 0.000 2.357 30 H HA -0.079 4.478 4.556 0.002 0.000 0.301 30 H C 2.100 177.256 175.328 -0.287 0.000 1.082 30 H CA 1.703 57.638 56.048 -0.189 0.000 1.342 30 H CB 0.003 29.681 29.762 -0.141 0.000 1.389 30 H HN 0.592 nan 8.280 nan 0.000 0.511 31 Q N 0.178 119.823 119.800 -0.259 0.000 2.096 31 Q HA -0.107 4.235 4.340 0.003 0.000 0.204 31 Q C 2.283 178.088 176.000 -0.324 0.000 0.982 31 Q CA 1.221 56.843 55.803 -0.303 0.000 0.850 31 Q CB 0.192 28.840 28.738 -0.150 0.000 0.901 31 Q HN 0.487 nan 8.270 nan 0.000 0.422 32 L N -0.686 120.408 121.223 -0.213 0.000 2.607 32 L HA 0.069 4.411 4.340 0.003 0.000 0.228 32 L C -0.438 176.448 176.870 0.027 0.000 1.123 32 L CA -0.013 54.781 54.840 -0.077 0.000 0.890 32 L CB -0.118 41.917 42.059 -0.041 0.000 1.103 32 L HN 0.382 nan 8.230 nan 0.000 0.468 33 H N -1.016 118.014 119.070 -0.067 0.000 2.713 33 H HA -0.147 4.411 4.556 0.002 0.000 0.311 33 H C 0.405 175.733 175.328 -0.001 0.000 1.175 33 H CA 0.369 56.397 56.048 -0.033 0.000 1.143 33 H CB -1.450 28.287 29.762 -0.041 0.000 1.434 33 H HN 0.472 nan 8.280 nan 0.000 0.418 34 A N 0.160 123.029 122.820 0.083 0.000 2.256 34 A HA 0.868 5.190 4.320 0.003 0.000 0.318 34 A C 0.637 178.287 177.584 0.111 0.000 1.103 34 A CA -0.186 51.904 52.037 0.088 0.000 0.860 34 A CB 0.878 19.925 19.000 0.079 0.000 1.182 34 A HN 0.699 nan 8.150 nan 0.000 0.501 35 A N -0.219 122.662 122.820 0.102 0.000 2.371 35 A HA 0.583 4.905 4.320 0.003 0.000 0.257 35 A C -0.756 176.957 177.584 0.216 0.000 1.089 35 A CA 0.036 52.144 52.037 0.119 0.000 0.794 35 A CB -0.084 18.948 19.000 0.054 0.000 1.029 35 A HN 1.531 nan 8.150 nan 0.000 0.488 36 F N 2.005 121.972 119.950 0.027 0.000 2.573 36 F HA 0.578 5.106 4.527 0.002 0.000 0.316 36 F C -1.429 174.389 175.800 0.030 0.000 1.148 36 F CA -1.110 56.906 58.000 0.027 0.000 0.940 36 F CB 1.508 40.529 39.000 0.034 0.000 1.214 36 F HN 0.511 nan 8.300 nan 0.000 0.448 37 L N 6.381 127.192 121.223 -0.687 0.000 2.372 37 L HA 0.392 4.734 4.340 0.003 0.000 0.273 37 L C -1.081 175.290 176.870 -0.832 0.000 0.989 37 L CA -0.602 53.829 54.840 -0.682 0.000 0.841 37 L CB 0.976 42.871 42.059 -0.273 0.000 1.225 37 L HN 0.587 nan 8.230 nan 0.000 0.414 38 D N 3.410 123.227 120.400 -0.972 0.000 2.342 38 D HA 0.117 4.759 4.640 0.003 0.000 0.260 38 D C 1.207 177.170 176.300 -0.562 0.000 1.278 38 D CA 0.360 53.930 54.000 -0.718 0.000 0.910 38 D CB 1.864 42.102 40.800 -0.935 0.000 1.079 38 D HN 0.745 nan 8.370 nan 0.000 0.496 39 G N 3.636 112.266 108.800 -0.285 0.000 2.498 39 G HA2 -0.311 3.652 3.960 0.003 0.000 0.219 39 G HA3 -0.311 3.652 3.960 0.003 0.000 0.219 39 G C 1.269 176.204 174.900 0.058 0.000 1.119 39 G CA 0.730 45.776 45.100 -0.091 0.000 0.766 39 G HN 0.572 nan 8.290 nan 0.000 0.552 40 D N 0.532 120.845 120.400 -0.145 0.000 2.133 40 D HA -0.189 4.453 4.640 0.003 0.000 0.195 40 D C 2.065 178.430 176.300 0.108 0.000 0.997 40 D CA 0.942 54.910 54.000 -0.052 0.000 0.840 40 D CB -0.453 40.276 40.800 -0.117 0.000 0.947 40 D HN 0.467 nan 8.370 nan 0.000 0.452 41 F N -0.152 119.838 119.950 0.065 0.000 2.307 41 F HA -0.083 4.446 4.527 0.003 0.000 0.301 41 F C 1.890 177.727 175.800 0.062 0.000 1.076 41 F CA 0.005 58.030 58.000 0.042 0.000 1.383 41 F CB -0.066 38.935 39.000 0.002 0.000 1.055 41 F HN 0.053 nan 8.300 nan 0.000 0.526 42 L N -1.115 120.263 121.223 0.257 0.000 2.592 42 L HA 0.054 4.396 4.340 0.003 0.000 0.227 42 L C 0.236 177.270 176.870 0.274 0.000 1.127 42 L CA 0.004 54.987 54.840 0.239 0.000 0.884 42 L CB -0.900 41.274 42.059 0.191 0.000 1.065 42 L HN 0.098 nan 8.230 nan 0.000 0.457 43 H N 1.242 120.377 119.070 0.107 0.000 2.928 43 H HA 0.048 4.606 4.556 0.003 0.000 0.338 43 H C -2.021 173.283 175.328 -0.041 0.000 1.047 43 H CA -1.217 54.716 56.048 -0.192 0.000 1.435 43 H CB 0.449 29.952 29.762 -0.432 0.000 1.428 43 H HN -0.026 nan 8.280 nan 0.000 0.590 44 P HA 0.089 nan 4.420 nan 0.000 0.279 44 P C 0.431 177.746 177.300 0.024 0.000 1.239 44 P CA -0.446 62.699 63.100 0.075 0.000 0.789 44 P CB 1.020 32.765 31.700 0.075 0.000 0.933 45 R N 2.090 122.601 120.500 0.018 0.000 2.134 45 R HA -0.251 4.091 4.340 0.003 0.000 0.248 45 R C 2.258 178.542 176.300 -0.027 0.000 1.143 45 R CA 1.905 58.003 56.100 -0.004 0.000 0.957 45 R CB -0.360 29.941 30.300 0.000 0.000 0.867 45 R HN 0.405 nan 8.270 nan 0.000 0.441 46 R N 0.151 120.639 120.500 -0.020 0.000 2.115 46 R HA -0.218 4.124 4.340 0.003 0.000 0.239 46 R C 1.728 177.986 176.300 -0.070 0.000 1.133 46 R CA 2.362 58.442 56.100 -0.032 0.000 0.935 46 R CB -0.483 29.808 30.300 -0.017 0.000 0.853 46 R HN 0.293 nan 8.270 nan 0.000 0.433 47 N N 0.410 119.051 118.700 -0.099 0.000 2.192 47 N HA -0.174 4.568 4.740 0.003 0.000 0.188 47 N C 1.732 177.083 175.510 -0.266 0.000 1.013 47 N CA 1.629 54.555 53.050 -0.207 0.000 0.863 47 N CB -0.252 38.050 38.487 -0.308 0.000 0.990 47 N HN 0.406 nan 8.380 nan 0.000 0.430 48 I N 0.210 120.659 120.570 -0.201 0.000 2.333 48 I HA -0.119 4.053 4.170 0.003 0.000 0.246 48 I C 1.955 178.005 176.117 -0.113 0.000 1.106 48 I CA 0.783 61.981 61.300 -0.170 0.000 1.411 48 I CB -0.258 37.685 38.000 -0.095 0.000 1.082 48 I HN -0.027 nan 8.210 nan 0.000 0.420 49 E N 1.648 121.799 120.200 -0.082 0.000 2.023 49 E HA -0.157 4.195 4.350 0.003 0.000 0.196 49 E C 1.224 177.786 176.600 -0.065 0.000 1.003 49 E CA 0.913 57.278 56.400 -0.058 0.000 0.809 49 E CB -0.343 29.332 29.700 -0.042 0.000 0.755 49 E HN 0.363 nan 8.360 nan 0.000 0.449 53 S N -0.318 115.361 115.700 -0.035 0.000 2.447 53 S HA 0.349 4.821 4.470 0.003 0.000 0.233 53 S C 1.694 176.283 174.600 -0.019 0.000 1.006 53 S CA 1.764 59.949 58.200 -0.025 0.000 0.957 53 S CB -0.010 63.175 63.200 -0.025 0.000 0.773 53 S HN 2.400 nan 8.310 nan 0.000 0.507 54 G N 0.259 109.045 108.800 -0.024 0.000 2.183 54 G HA2 -0.136 3.826 3.960 0.003 0.000 0.168 54 G HA3 -0.136 3.826 3.960 0.003 0.000 0.168 54 G C -0.416 174.475 174.900 -0.014 0.000 1.008 54 G CA -0.249 44.842 45.100 -0.015 0.000 0.677 54 G HN 0.565 nan 8.290 nan 0.000 0.498 55 E N 1.871 122.056 120.200 -0.025 0.000 2.266 55 E HA 0.452 4.804 4.350 0.003 0.000 0.277 55 E C -2.226 174.355 176.600 -0.032 0.000 1.018 55 E CA -1.639 54.747 56.400 -0.023 0.000 0.840 55 E CB 1.566 31.250 29.700 -0.026 0.000 1.082 55 E HN 0.211 nan 8.360 nan 0.000 0.395 56 P HA 0.153 nan 4.420 nan 0.000 0.286 56 P C -0.543 176.747 177.300 -0.016 0.000 1.269 56 P CA -0.193 62.900 63.100 -0.012 0.000 0.787 56 P CB 0.808 32.518 31.700 0.018 0.000 0.920 57 L N 3.054 124.254 121.223 -0.038 0.000 2.476 57 L HA 0.228 4.570 4.340 0.003 0.000 0.255 57 L C 1.306 178.195 176.870 0.031 0.000 1.218 57 L CA -0.323 54.498 54.840 -0.031 0.000 0.819 57 L CB -0.054 41.949 42.059 -0.092 0.000 1.119 57 L HN 0.525 nan 8.230 nan 0.000 0.485 58 N N -2.048 116.681 118.700 0.048 0.000 2.815 58 N HA 0.232 4.974 4.740 0.003 0.000 0.315 58 N C -0.004 175.593 175.510 0.145 0.000 1.320 58 N CA -0.766 52.344 53.050 0.099 0.000 0.846 58 N CB 0.389 38.921 38.487 0.076 0.000 1.344 58 N HN 0.358 nan 8.380 nan 0.000 0.593 59 D N -0.412 120.113 120.400 0.209 0.000 2.116 59 D HA -0.162 4.480 4.640 0.003 0.000 0.193 59 D C 0.497 176.927 176.300 0.215 0.000 0.998 59 D CA 1.487 55.669 54.000 0.303 0.000 0.836 59 D CB -0.283 40.712 40.800 0.325 0.000 0.951 59 D HN 0.596 nan 8.370 nan 0.000 0.449 60 D N 0.558 121.046 120.400 0.147 0.000 2.347 60 D HA -0.080 4.562 4.640 0.003 0.000 0.215 60 D C 1.115 177.466 176.300 0.086 0.000 0.976 60 D CA 0.475 54.542 54.000 0.112 0.000 0.884 60 D CB -0.042 40.808 40.800 0.083 0.000 0.915 60 D HN 0.239 nan 8.370 nan 0.000 0.526 61 D N 0.919 121.362 120.400 0.071 0.000 2.194 61 D HA -0.032 4.610 4.640 0.003 0.000 0.204 61 D C 2.044 178.393 176.300 0.081 0.000 0.964 61 D CA 0.540 54.568 54.000 0.046 0.000 0.846 61 D CB -0.006 40.794 40.800 0.000 0.000 0.962 61 D HN 0.232 nan 8.370 nan 0.000 0.490 62 R N 0.379 120.930 120.500 0.086 0.000 2.173 62 R HA 0.040 4.382 4.340 0.003 0.000 0.208 62 R C 2.014 178.392 176.300 0.130 0.000 1.035 62 R CA 0.301 56.486 56.100 0.142 0.000 1.004 62 R CB 0.076 30.321 30.300 -0.091 0.000 0.917 62 R HN -0.019 nan 8.270 nan 0.000 0.462 63 K N 1.776 122.229 120.400 0.088 0.000 2.032 63 K HA -0.162 4.160 4.320 0.003 0.000 0.218 63 K C -0.965 175.682 176.600 0.078 0.000 1.054 63 K CA 1.878 58.215 56.287 0.084 0.000 0.941 63 K CB -0.942 31.627 32.500 0.114 0.000 0.720 63 K HN 0.073 nan 8.250 nan 0.000 0.449 64 P HA -0.101 nan 4.420 nan 0.000 0.223 64 P C 0.713 178.100 177.300 0.145 0.000 1.151 64 P CA 0.925 64.086 63.100 0.103 0.000 0.787 64 P CB -0.129 31.634 31.700 0.105 0.000 0.788 65 W N 0.962 122.238 121.300 -0.040 0.000 2.501 65 W HA 0.006 4.668 4.660 0.003 0.000 0.309 65 W C 1.999 178.449 176.519 -0.115 0.000 1.165 65 W CA 0.883 58.179 57.345 -0.081 0.000 1.381 65 W CB -1.163 28.246 29.460 -0.084 0.000 1.142 65 W HN -0.289 nan 8.180 nan 0.000 0.509 66 L N 0.912 121.968 121.223 -0.279 0.000 2.043 66 L HA -0.304 4.038 4.340 0.003 0.000 0.212 66 L C 2.640 179.354 176.870 -0.259 0.000 1.075 66 L CA 2.049 56.621 54.840 -0.445 0.000 0.752 66 L CB -1.283 40.596 42.059 -0.300 0.000 0.891 66 L HN 0.111 nan 8.230 nan 0.000 0.432 67 Q N 0.235 119.962 119.800 -0.121 0.000 2.135 67 Q HA -0.209 4.133 4.340 0.003 0.000 0.204 67 Q C 2.158 178.101 176.000 -0.096 0.000 0.981 67 Q CA 2.148 57.903 55.803 -0.080 0.000 0.856 67 Q CB -0.261 28.462 28.738 -0.025 0.000 0.902 67 Q HN 0.481 nan 8.270 nan 0.000 0.425 68 A N -0.383 122.377 122.820 -0.099 0.000 1.968 68 A HA -0.039 4.283 4.320 0.003 0.000 0.217 68 A C 2.019 179.518 177.584 -0.143 0.000 1.169 68 A CA 1.013 53.004 52.037 -0.077 0.000 0.638 68 A CB -0.492 18.506 19.000 -0.004 0.000 0.812 68 A HN 0.441 nan 8.150 nan 0.000 0.446 69 L N -0.148 120.909 121.223 -0.276 0.000 2.109 69 L HA -0.153 4.189 4.340 0.003 0.000 0.207 69 L C 2.587 179.343 176.870 -0.190 0.000 1.086 69 L CA 1.281 55.944 54.840 -0.294 0.000 0.760 69 L CB -0.614 41.148 42.059 -0.496 0.000 0.910 69 L HN 0.562 nan 8.230 nan 0.000 0.437 70 N N 0.473 119.073 118.700 -0.167 0.000 2.120 70 N HA -0.216 4.526 4.740 0.003 0.000 0.188 70 N C 1.307 176.783 175.510 -0.057 0.000 1.024 70 N CA 1.749 54.731 53.050 -0.114 0.000 0.852 70 N CB 0.027 38.448 38.487 -0.109 0.000 1.003 70 N HN 0.272 nan 8.380 nan 0.000 0.424 71 D N 0.614 120.988 120.400 -0.043 0.000 2.144 71 D HA -0.043 4.599 4.640 0.003 0.000 0.200 71 D C 1.769 178.105 176.300 0.060 0.000 0.978 71 D CA 1.029 55.045 54.000 0.026 0.000 0.833 71 D CB -0.358 40.452 40.800 0.016 0.000 0.961 71 D HN 0.408 nan 8.370 nan 0.000 0.470 72 A N 0.915 123.731 122.820 -0.007 0.000 1.969 72 A HA 0.054 4.376 4.320 0.003 0.000 0.218 72 A C 2.283 179.853 177.584 -0.024 0.000 1.169 72 A CA 1.708 53.734 52.037 -0.019 0.000 0.635 72 A CB -0.463 18.506 19.000 -0.053 0.000 0.810 72 A HN 0.214 nan 8.150 nan 0.000 0.445 73 A N -0.881 121.918 122.820 -0.035 0.000 1.902 73 A HA -0.043 4.279 4.320 0.003 0.000 0.217 73 A C 1.993 179.588 177.584 0.018 0.000 1.181 73 A CA 1.608 53.618 52.037 -0.044 0.000 0.623 73 A CB -0.716 18.230 19.000 -0.091 0.000 0.818 73 A HN 0.611 nan 8.150 nan 0.000 0.443 74 F N 1.163 121.054 119.950 -0.099 0.000 2.095 74 F HA 0.103 4.633 4.527 0.005 0.000 0.298 74 F C 1.749 177.513 175.800 -0.059 0.000 1.104 74 F CA 0.289 58.240 58.000 -0.083 0.000 1.232 74 F CB -0.894 38.063 39.000 -0.073 0.000 0.987 74 F HN 0.305 nan 8.300 nan 0.000 0.475 78 R N 1.201 121.640 120.500 -0.103 0.000 2.091 78 R HA -0.032 4.310 4.340 0.003 0.000 0.238 78 R C 0.876 177.208 176.300 0.054 0.000 1.136 78 R CA 2.187 58.231 56.100 -0.093 0.000 0.959 78 R CB -0.212 29.968 30.300 -0.199 0.000 0.856 78 R HN 0.621 nan 8.270 nan 0.000 0.437 79 T N -2.888 111.672 114.554 0.010 0.000 3.170 79 T HA 0.256 4.608 4.350 0.003 0.000 0.288 79 T C 0.164 174.809 174.700 -0.091 0.000 0.992 79 T CA -0.583 61.521 62.100 0.006 0.000 0.909 79 T CB 0.243 69.100 68.868 -0.018 0.000 1.133 79 T HN -0.032 nan 8.240 nan 0.000 0.530 80 N N 1.144 119.711 118.700 -0.222 0.000 2.258 80 N HA 0.360 5.102 4.740 0.003 0.000 0.299 80 N C 0.209 175.356 175.510 -0.606 0.000 1.047 80 N CA -0.601 52.279 53.050 -0.283 0.000 0.814 80 N CB 2.832 41.244 38.487 -0.124 0.000 1.413 80 N HN 0.025 nan 8.380 nan 0.000 0.478 81 K N 0.161 120.271 120.400 -0.483 0.000 2.057 81 K HA 0.055 4.377 4.320 0.003 0.000 0.206 81 K C 0.247 176.764 176.600 -0.140 0.000 1.050 81 K CA 0.979 57.009 56.287 -0.429 0.000 0.935 81 K CB 0.295 32.711 32.500 -0.140 0.000 0.715 81 K HN 0.253 nan 8.250 nan 0.000 0.439 82 V N 0.810 120.697 119.914 -0.045 0.000 2.577 82 V HA 0.222 4.344 4.120 0.003 0.000 0.303 82 V C -0.845 175.302 176.094 0.088 0.000 1.042 82 V CA -0.728 61.627 62.300 0.092 0.000 0.872 82 V CB 1.862 33.767 31.823 0.136 0.000 0.998 82 V HN -0.037 nan 8.190 nan 0.000 0.423 83 S N 5.238 121.011 115.700 0.122 0.000 2.502 83 S HA 0.747 5.219 4.470 0.003 0.000 0.304 83 S C -0.844 173.856 174.600 0.167 0.000 1.097 83 S CA -0.533 57.724 58.200 0.095 0.000 1.045 83 S CB 1.194 64.399 63.200 0.009 0.000 1.019 83 S HN 0.520 nan 8.310 nan 0.000 0.481 84 L N 4.516 125.851 121.223 0.187 0.000 2.333 84 L HA 0.620 4.962 4.340 0.003 0.000 0.280 84 L C -0.967 176.027 176.870 0.207 0.000 1.004 84 L CA -0.504 54.476 54.840 0.234 0.000 0.820 84 L CB 1.414 43.637 42.059 0.274 0.000 1.247 84 L HN 0.535 nan 8.230 nan 0.000 0.416 85 I N 3.660 124.295 120.570 0.108 0.000 2.439 85 I HA 0.278 4.450 4.170 0.003 0.000 0.285 85 I C -0.183 175.960 176.117 0.044 0.000 1.021 85 I CA -0.760 60.546 61.300 0.010 0.000 1.091 85 I CB 2.494 40.436 38.000 -0.096 0.000 1.242 85 I HN 0.202 nan 8.210 nan 0.000 0.439 86 V N 5.707 125.666 119.914 0.074 0.000 2.470 86 V HA 0.175 4.297 4.120 0.003 0.000 0.276 86 V C -0.074 176.034 176.094 0.022 0.000 1.040 86 V CA 0.008 62.363 62.300 0.091 0.000 1.008 86 V CB 1.055 32.948 31.823 0.118 0.000 0.990 86 V HN 0.895 nan 8.190 nan 0.000 0.477 87 C N 4.670 124.002 119.300 0.054 0.000 2.947 87 C HA 0.345 4.807 4.460 0.003 0.000 0.401 87 C C 1.537 176.605 174.990 0.131 0.000 1.019 87 C CA 0.009 59.054 59.018 0.045 0.000 1.230 87 C CB 0.949 28.576 27.740 -0.188 0.000 1.644 87 C HN 1.036 nan 8.230 nan 0.000 0.523 88 S N 4.259 120.101 115.700 0.236 0.000 2.387 88 S HA -0.078 4.394 4.470 0.003 0.000 0.230 88 S C 1.614 176.314 174.600 0.166 0.000 1.035 88 S CA 1.651 59.972 58.200 0.202 0.000 1.014 88 S CB -0.589 62.743 63.200 0.220 0.000 0.836 88 S HN 2.742 nan 8.310 nan 0.000 0.466 89 A N 0.981 123.906 122.820 0.174 0.000 2.665 89 A HA -0.188 4.134 4.320 0.003 0.000 0.301 89 A C 1.202 178.857 177.584 0.119 0.000 1.509 89 A CA 1.110 53.248 52.037 0.168 0.000 0.789 89 A CB -2.455 16.666 19.000 0.202 0.000 1.024 89 A HN 0.639 nan 8.150 nan 0.000 0.460 90 L N -1.545 119.794 121.223 0.193 0.000 2.043 90 L HA -0.177 4.165 4.340 0.003 0.000 0.212 90 L C 1.581 178.401 176.870 -0.084 0.000 1.075 90 L CA 1.934 56.806 54.840 0.053 0.000 0.752 90 L CB -0.390 41.738 42.059 0.115 0.000 0.891 90 L HN 0.587 nan 8.230 nan 0.000 0.432 91 K N -0.158 120.141 120.400 -0.168 0.000 2.087 91 K HA 0.073 4.395 4.320 0.003 0.000 0.255 91 K C 0.832 177.214 176.600 -0.364 0.000 0.988 91 K CA -0.314 55.703 56.287 -0.451 0.000 0.915 91 K CB 1.651 33.545 32.500 -1.010 0.000 1.043 91 K HN -0.120 nan 8.250 nan 0.000 0.457 92 K N 1.415 121.648 120.400 -0.278 0.000 2.097 92 K HA -0.200 4.122 4.320 0.003 0.000 0.205 92 K C 1.941 178.459 176.600 -0.136 0.000 1.050 92 K CA 1.429 57.594 56.287 -0.203 0.000 0.938 92 K CB -0.047 32.368 32.500 -0.141 0.000 0.718 92 K HN 0.664 nan 8.250 nan 0.000 0.442 93 H N -0.996 117.928 119.070 -0.243 0.000 2.389 93 H HA -0.155 4.403 4.556 0.004 0.000 0.299 93 H C 1.193 176.509 175.328 -0.020 0.000 1.081 93 H CA 1.500 57.462 56.048 -0.144 0.000 1.345 93 H CB 0.069 29.738 29.762 -0.154 0.000 1.393 93 H HN 0.237 nan 8.280 nan 0.000 0.520 94 Y N 1.335 121.406 120.300 -0.380 0.000 2.242 94 Y HA -0.075 4.477 4.550 0.004 0.000 0.291 94 Y C 2.890 178.682 175.900 -0.179 0.000 1.137 94 Y CA 0.689 58.573 58.100 -0.360 0.000 1.181 94 Y CB -0.694 37.630 38.460 -0.226 0.000 0.989 94 Y HN 0.167 nan 8.280 nan 0.000 0.527 95 R N 0.098 120.577 120.500 -0.035 0.000 2.081 95 R HA -0.160 4.182 4.340 0.003 0.000 0.235 95 R C 1.745 178.083 176.300 0.062 0.000 1.131 95 R CA 1.565 57.629 56.100 -0.060 0.000 0.960 95 R CB -0.414 29.590 30.300 -0.493 0.000 0.856 95 R HN 0.283 nan 8.270 nan 0.000 0.436 96 D N 0.914 121.323 120.400 0.016 0.000 2.133 96 D HA -0.165 4.477 4.640 0.003 0.000 0.195 96 D C 1.926 178.263 176.300 0.061 0.000 0.997 96 D CA 1.119 55.151 54.000 0.053 0.000 0.840 96 D CB -0.208 40.632 40.800 0.066 0.000 0.947 96 D HN 0.152 nan 8.370 nan 0.000 0.452 97 L N 0.061 121.315 121.223 0.052 0.000 2.187 97 L HA -0.142 4.200 4.340 0.003 0.000 0.213 97 L C 2.378 179.245 176.870 -0.005 0.000 1.100 97 L CA 0.539 55.393 54.840 0.024 0.000 0.765 97 L CB -0.146 41.910 42.059 -0.006 0.000 0.904 97 L HN 0.075 nan 8.230 nan 0.000 0.437 98 L N -1.302 119.937 121.223 0.025 0.000 2.162 98 L HA -0.077 4.265 4.340 0.003 0.000 0.205 98 L C 2.645 179.512 176.870 -0.005 0.000 1.086 98 L CA 0.686 55.524 54.840 -0.004 0.000 0.778 98 L CB -0.342 41.743 42.059 0.045 0.000 0.928 98 L HN 0.131 nan 8.230 nan 0.000 0.446 99 R N 0.404 120.940 120.500 0.060 0.000 2.152 99 R HA -0.084 4.258 4.340 0.003 0.000 0.232 99 R C 0.361 176.655 176.300 -0.011 0.000 1.117 99 R CA 0.438 56.560 56.100 0.036 0.000 0.981 99 R CB -0.204 30.144 30.300 0.081 0.000 0.870 99 R HN 0.390 nan 8.270 nan 0.000 0.451 100 E N 0.455 120.645 120.200 -0.017 0.000 2.491 100 E HA -0.042 4.310 4.350 0.003 0.000 0.250 100 E C 0.635 177.187 176.600 -0.080 0.000 1.061 100 E CA 0.560 56.937 56.400 -0.039 0.000 0.942 100 E CB 0.284 29.961 29.700 -0.038 0.000 0.957 100 E HN 0.497 nan 8.360 nan 0.000 0.480 101 G N 4.219 112.973 108.800 -0.077 0.000 2.162 101 G HA2 -0.266 3.696 3.960 0.003 0.000 0.260 101 G HA3 -0.266 3.696 3.960 0.003 0.000 0.260 101 G C 0.128 174.968 174.900 -0.099 0.000 0.976 101 G CA -0.163 44.866 45.100 -0.118 0.000 0.655 101 G HN 0.565 nan 8.290 nan 0.000 0.533 102 N N 0.513 119.169 118.700 -0.074 0.000 2.696 102 N HA 0.276 5.018 4.740 0.003 0.000 0.308 102 N C -1.443 174.012 175.510 -0.091 0.000 1.915 102 N CA -0.771 52.230 53.050 -0.081 0.000 0.906 102 N CB 1.437 39.867 38.487 -0.094 0.000 1.284 102 N HN 0.221 nan 8.380 nan 0.000 0.488 103 P HA -0.119 nan 4.420 nan 0.000 0.219 103 P C 0.371 177.630 177.300 -0.068 0.000 1.146 103 P CA 1.221 64.311 63.100 -0.016 0.000 0.808 103 P CB 0.203 31.947 31.700 0.073 0.000 0.779 104 N N 0.003 118.599 118.700 -0.174 0.000 2.346 104 N HA 0.072 4.814 4.740 0.003 0.000 0.225 104 N C 0.050 175.171 175.510 -0.648 0.000 1.144 104 N CA -0.269 52.578 53.050 -0.339 0.000 0.837 104 N CB -0.779 37.527 38.487 -0.301 0.000 1.069 104 N HN 0.256 nan 8.380 nan 0.000 0.487 105 L N 0.147 121.109 121.223 -0.434 0.000 2.346 105 L HA 0.634 4.976 4.340 0.003 0.000 0.276 105 L C -0.415 176.246 176.870 -0.348 0.000 1.006 105 L CA -0.387 54.172 54.840 -0.469 0.000 0.817 105 L CB 1.589 43.458 42.059 -0.316 0.000 1.272 105 L HN 0.264 nan 8.230 nan 0.000 0.421 106 S N 2.627 118.115 115.700 -0.353 0.000 2.794 106 S HA 0.695 5.167 4.470 0.003 0.000 0.299 106 S C -1.099 173.375 174.600 -0.210 0.000 1.179 106 S CA -0.711 57.434 58.200 -0.091 0.000 0.838 106 S CB 1.472 64.775 63.200 0.172 0.000 1.206 106 S HN 0.401 nan 8.310 nan 0.000 0.523 107 F N 0.112 120.147 119.950 0.142 0.000 2.520 107 F HA 0.630 5.159 4.527 0.004 0.000 0.322 107 F C -0.332 175.585 175.800 0.195 0.000 1.103 107 F CA -0.863 57.226 58.000 0.149 0.000 0.926 107 F CB 1.781 40.831 39.000 0.084 0.000 1.154 107 F HN 0.441 nan 8.300 nan 0.000 0.453 108 I N 3.766 124.546 120.570 0.349 0.000 2.354 108 I HA 0.141 4.313 4.170 0.003 0.000 0.286 108 I C -1.269 175.032 176.117 0.306 0.000 1.007 108 I CA -0.901 60.555 61.300 0.260 0.000 1.167 108 I CB 0.994 39.085 38.000 0.152 0.000 1.320 108 I HN 0.463 nan 8.210 nan 0.000 0.458 109 Y N 8.179 128.557 120.300 0.130 0.000 2.518 109 Y HA 0.388 4.940 4.550 0.003 0.000 0.344 109 Y C -0.699 175.235 175.900 0.057 0.000 0.982 109 Y CA -1.439 56.715 58.100 0.090 0.000 1.234 109 Y CB 0.671 39.169 38.460 0.063 0.000 1.114 109 Y HN 0.387 nan 8.280 nan 0.000 0.515 110 L N 6.985 128.266 121.223 0.096 0.000 2.515 110 L HA 0.189 4.531 4.340 0.003 0.000 0.281 110 L C 0.252 176.970 176.870 -0.253 0.000 1.131 110 L CA 0.440 55.243 54.840 -0.062 0.000 0.905 110 L CB -0.168 41.909 42.059 0.029 0.000 1.246 110 L HN 0.516 nan 8.230 nan 0.000 0.463 111 K N 1.774 121.902 120.400 -0.454 0.000 2.098 111 K HA 0.826 5.148 4.320 0.003 0.000 0.258 111 K C -0.129 176.371 176.600 -0.165 0.000 0.973 111 K CA -0.487 55.486 56.287 -0.524 0.000 0.898 111 K CB 1.431 33.528 32.500 -0.672 0.000 1.057 111 K HN 0.658 nan 8.250 nan 0.000 0.447 112 G N 1.958 110.741 108.800 -0.029 0.000 2.411 112 G HA2 0.201 4.164 3.960 0.003 0.000 0.295 112 G HA3 0.201 4.164 3.960 0.003 0.000 0.295 112 G C -1.857 173.192 174.900 0.248 0.000 1.542 112 G CA -0.836 44.309 45.100 0.075 0.000 0.814 112 G HN 0.666 nan 8.290 nan 0.000 0.557 113 D N -0.483 120.032 120.400 0.190 0.000 2.549 113 D HA 0.504 5.146 4.640 0.003 0.000 0.270 113 D C 1.278 177.565 176.300 -0.022 0.000 1.181 113 D CA -1.082 53.039 54.000 0.203 0.000 1.070 113 D CB 0.690 41.555 40.800 0.109 0.000 1.154 113 D HN 0.174 nan 8.370 nan 0.000 0.602 114 F N 0.685 120.313 119.950 -0.538 0.000 2.063 114 F HA -0.252 4.278 4.527 0.004 0.000 0.298 114 F C 1.715 177.384 175.800 -0.219 0.000 1.109 114 F CA 2.230 59.864 58.000 -0.611 0.000 1.212 114 F CB -0.132 38.490 39.000 -0.630 0.000 0.973 114 F HN 0.251 nan 8.300 nan 0.000 0.480 115 D N -0.235 120.161 120.400 -0.006 0.000 2.097 115 D HA -0.163 4.479 4.640 0.003 0.000 0.195 115 D C 2.519 178.768 176.300 -0.085 0.000 0.989 115 D CA 1.629 55.617 54.000 -0.020 0.000 0.827 115 D CB -1.108 39.710 40.800 0.029 0.000 0.966 115 D HN 0.282 nan 8.370 nan 0.000 0.456 116 V N 1.690 121.572 119.914 -0.053 0.000 2.255 116 V HA -0.250 3.872 4.120 0.003 0.000 0.247 116 V C 2.685 178.738 176.094 -0.068 0.000 1.051 116 V CA 1.364 63.641 62.300 -0.038 0.000 1.018 116 V CB -0.490 31.331 31.823 -0.004 0.000 0.641 116 V HN 0.146 nan 8.190 nan 0.000 0.445 117 I N -0.283 120.233 120.570 -0.091 0.000 2.142 117 I HA -0.255 3.917 4.170 0.003 0.000 0.240 117 I C 2.670 178.680 176.117 -0.177 0.000 1.078 117 I CA 2.023 63.268 61.300 -0.091 0.000 1.343 117 I CB -0.475 37.530 38.000 0.008 0.000 1.046 117 I HN 0.426 nan 8.210 nan 0.000 0.405 118 E N 1.172 121.152 120.200 -0.366 0.000 2.049 118 E HA -0.291 4.061 4.350 0.003 0.000 0.198 118 E C 2.086 178.603 176.600 -0.140 0.000 1.007 118 E CA 2.151 58.361 56.400 -0.317 0.000 0.809 118 E CB -0.064 29.375 29.700 -0.435 0.000 0.749 118 E HN 0.518 nan 8.360 nan 0.000 0.450 119 S N -0.187 115.448 115.700 -0.108 0.000 2.595 119 S HA -0.065 4.407 4.470 0.003 0.000 0.235 119 S C 1.774 176.348 174.600 -0.042 0.000 0.974 119 S CA 0.585 58.753 58.200 -0.053 0.000 0.942 119 S CB -0.011 63.168 63.200 -0.035 0.000 0.766 119 S HN 0.222 nan 8.310 nan 0.000 0.536 120 R N 0.136 120.605 120.500 -0.052 0.000 2.128 120 R HA 0.326 4.668 4.340 0.003 0.000 0.211 120 R C 0.732 177.015 176.300 -0.028 0.000 1.067 120 R CA 0.116 56.196 56.100 -0.034 0.000 1.010 120 R CB -0.102 30.181 30.300 -0.030 0.000 0.922 120 R HN 0.385 nan 8.270 nan 0.000 0.457 131 T N 0.035 114.639 114.554 0.083 0.000 2.714 131 T HA -0.252 4.100 4.350 0.003 0.000 0.268 131 T C 1.063 175.867 174.700 0.173 0.000 1.036 131 T CA 1.587 63.775 62.100 0.146 0.000 1.148 131 T CB -0.118 68.843 68.868 0.155 0.000 0.856 131 T HN 0.474 nan 8.240 nan 0.000 0.462 135 V N 0.107 120.257 119.914 0.394 0.000 2.343 135 V HA -0.233 3.889 4.120 0.003 0.000 0.247 135 V C 2.273 178.504 176.094 0.228 0.000 1.051 135 V CA 2.649 65.109 62.300 0.268 0.000 1.036 135 V CB -0.987 30.886 31.823 0.083 0.000 0.654 135 V HN 0.527 nan 8.190 nan 0.000 0.451 136 T N -1.007 113.656 114.554 0.181 0.000 2.857 136 T HA -0.155 4.197 4.350 0.003 0.000 0.266 136 T C 1.969 176.762 174.700 0.155 0.000 1.048 136 T CA 0.974 63.157 62.100 0.139 0.000 1.139 136 T CB -0.186 68.740 68.868 0.096 0.000 0.874 136 T HN 0.421 nan 8.240 nan 0.000 0.455 137 Q N 0.442 120.350 119.800 0.180 0.000 2.002 137 Q HA -0.080 4.262 4.340 0.003 0.000 0.204 137 Q C 2.111 178.178 176.000 0.113 0.000 0.988 137 Q CA 1.546 57.429 55.803 0.133 0.000 0.843 137 Q CB -0.698 28.112 28.738 0.120 0.000 0.908 137 Q HN 0.513 nan 8.270 nan 0.000 0.420 138 F N 1.371 121.407 119.950 0.143 0.000 2.192 138 F HA -0.200 4.330 4.527 0.003 0.000 0.301 138 F C 2.435 178.289 175.800 0.090 0.000 1.079 138 F CA 1.337 59.422 58.000 0.141 0.000 1.303 138 F CB -0.068 39.059 39.000 0.212 0.000 1.024 138 F HN 0.229 nan 8.300 nan 0.000 0.494 139 E N -0.678 119.661 120.200 0.231 0.000 2.107 139 E HA -0.143 4.209 4.350 0.003 0.000 0.191 139 E C 1.936 178.589 176.600 0.089 0.000 0.982 139 E CA 1.478 57.959 56.400 0.135 0.000 0.809 139 E CB 0.013 29.775 29.700 0.104 0.000 0.756 139 E HN 0.261 nan 8.360 nan 0.000 0.459 140 T N 1.041 115.646 114.554 0.085 0.000 3.014 140 T HA -0.015 4.337 4.350 0.003 0.000 0.263 140 T C 0.491 175.198 174.700 0.012 0.000 1.078 140 T CA -0.176 61.959 62.100 0.058 0.000 1.135 140 T CB -0.026 68.900 68.868 0.096 0.000 0.895 140 T HN 0.018 nan 8.240 nan 0.000 0.480 141 L N 3.280 124.499 121.223 -0.007 0.000 2.559 141 L HA 0.088 4.430 4.340 0.003 0.000 0.274 141 L C -0.214 176.614 176.870 -0.070 0.000 1.205 141 L CA 0.448 55.242 54.840 -0.076 0.000 0.907 141 L CB 0.017 41.987 42.059 -0.149 0.000 1.153 141 L HN 0.170 nan 8.230 nan 0.000 0.490 142 Q N 5.162 124.888 119.800 -0.124 0.000 2.413 142 Q HA 0.321 4.663 4.340 0.003 0.000 0.258 142 Q C -0.773 175.128 176.000 -0.166 0.000 1.037 142 Q CA -0.410 55.323 55.803 -0.115 0.000 0.764 142 Q CB 1.104 29.765 28.738 -0.128 0.000 1.217 142 Q HN 0.621 nan 8.270 nan 0.000 0.490 143 E N 3.515 123.645 120.200 -0.116 0.000 2.384 143 E HA 0.088 4.440 4.350 0.003 0.000 0.266 143 E C -2.149 174.377 176.600 -0.123 0.000 1.012 143 E CA -1.572 54.743 56.400 -0.142 0.000 0.901 143 E CB 0.179 29.901 29.700 0.036 0.000 0.967 143 E HN 0.283 nan 8.360 nan 0.000 0.435 144 P HA 0.086 nan 4.420 nan 0.000 0.271 144 P C -0.203 177.072 177.300 -0.041 0.000 1.226 144 P CA -0.109 62.913 63.100 -0.130 0.000 0.765 144 P CB 1.006 32.608 31.700 -0.163 0.000 0.835 145 G N 1.509 110.288 108.800 -0.035 0.000 2.557 145 G HA2 0.413 4.375 3.960 0.003 0.000 0.302 145 G HA3 0.413 4.375 3.960 0.003 0.000 0.302 145 G C 1.027 175.928 174.900 0.002 0.000 1.311 145 G CA -0.280 44.817 45.100 -0.005 0.000 1.030 145 G HN 0.424 nan 8.290 nan 0.000 0.509 146 A N -0.187 122.640 122.820 0.011 0.000 2.148 146 A HA -0.109 4.213 4.320 0.003 0.000 0.222 146 A C 1.713 179.303 177.584 0.011 0.000 1.161 146 A CA 2.154 54.200 52.037 0.015 0.000 0.662 146 A CB -0.438 18.571 19.000 0.016 0.000 0.799 146 A HN 0.644 nan 8.150 nan 0.000 0.466 147 D N -0.328 120.073 120.400 0.000 0.000 2.323 147 D HA 0.021 4.663 4.640 0.003 0.000 0.239 147 D C -0.157 176.140 176.300 -0.005 0.000 1.129 147 D CA 0.161 54.159 54.000 -0.002 0.000 0.865 147 D CB -0.233 40.561 40.800 -0.010 0.000 0.913 147 D HN 0.545 nan 8.370 nan 0.000 0.517 148 E N -0.099 120.100 120.200 -0.002 0.000 2.267 148 E HA 0.155 4.507 4.350 0.003 0.000 0.248 148 E C 0.355 176.976 176.600 0.035 0.000 0.899 148 E CA -0.257 56.144 56.400 0.000 0.000 0.764 148 E CB 1.575 31.246 29.700 -0.047 0.000 1.227 148 E HN 0.096 nan 8.360 nan 0.000 0.421 149 T N -1.326 113.258 114.554 0.050 0.000 2.985 149 T HA -0.127 4.225 4.350 0.003 0.000 0.266 149 T C 1.000 175.756 174.700 0.094 0.000 1.076 149 T CA 0.604 62.742 62.100 0.063 0.000 1.135 149 T CB -0.141 68.760 68.868 0.055 0.000 0.890 149 T HN 0.353 nan 8.240 nan 0.000 0.480 150 D N 1.442 121.914 120.400 0.121 0.000 2.706 150 D HA 0.257 4.899 4.640 0.003 0.000 0.236 150 D C -0.451 175.991 176.300 0.237 0.000 1.231 150 D CA -0.505 53.598 54.000 0.173 0.000 0.828 150 D CB -0.333 40.574 40.800 0.178 0.000 1.015 150 D HN 0.234 nan 8.370 nan 0.000 0.484 151 V N 0.984 121.012 119.914 0.191 0.000 2.443 151 V HA 0.341 4.463 4.120 0.003 0.000 0.293 151 V C -0.153 176.053 176.094 0.186 0.000 1.021 151 V CA -0.772 61.660 62.300 0.219 0.000 0.848 151 V CB 1.774 33.678 31.823 0.134 0.000 0.998 151 V HN 0.189 nan 8.190 nan 0.000 0.424 152 L N 4.864 126.212 121.223 0.209 0.000 2.334 152 L HA 0.747 5.089 4.340 0.003 0.000 0.272 152 L C -0.602 176.362 176.870 0.156 0.000 1.020 152 L CA -0.791 54.141 54.840 0.153 0.000 0.812 152 L CB 2.219 44.353 42.059 0.126 0.000 1.264 152 L HN 0.337 nan 8.230 nan 0.000 0.439 153 V N 2.200 122.171 119.914 0.095 0.000 2.656 153 V HA 0.511 4.633 4.120 0.003 0.000 0.307 153 V C -0.478 175.607 176.094 -0.015 0.000 1.051 153 V CA -0.659 61.666 62.300 0.042 0.000 0.893 153 V CB 2.329 34.158 31.823 0.010 0.000 0.999 153 V HN 0.383 nan 8.190 nan 0.000 0.426 154 V N 2.395 122.273 119.914 -0.061 0.000 2.555 154 V HA 0.421 4.543 4.120 0.003 0.000 0.302 154 V C -0.448 175.587 176.094 -0.098 0.000 1.038 154 V CA -0.689 61.574 62.300 -0.062 0.000 0.887 154 V CB 2.061 33.857 31.823 -0.046 0.000 0.991 154 V HN 0.896 nan 8.190 nan 0.000 0.434 155 D N 3.806 124.163 120.400 -0.070 0.000 2.352 155 D HA 0.165 4.807 4.640 0.003 0.000 0.245 155 D C 1.067 177.334 176.300 -0.055 0.000 1.224 155 D CA -0.325 53.634 54.000 -0.067 0.000 0.879 155 D CB 0.961 41.736 40.800 -0.042 0.000 1.057 155 D HN 0.625 nan 8.370 nan 0.000 0.491 156 I N 0.295 120.829 120.570 -0.060 0.000 3.550 156 I HA 0.117 4.289 4.170 0.003 0.000 0.295 156 I C 0.571 176.674 176.117 -0.024 0.000 1.291 156 I CA 0.032 61.309 61.300 -0.038 0.000 1.298 156 I CB 0.014 37.995 38.000 -0.032 0.000 1.026 156 I HN 0.029 nan 8.210 nan 0.000 0.491 157 D N 2.896 123.282 120.400 -0.022 0.000 2.801 157 D HA 0.176 4.818 4.640 0.003 0.000 0.232 157 D C -0.315 175.976 176.300 -0.016 0.000 1.128 157 D CA 0.232 54.223 54.000 -0.015 0.000 1.003 157 D CB -0.019 40.774 40.800 -0.010 0.000 1.110 157 D HN 0.657 nan 8.370 nan 0.000 0.477 158 Q N -0.146 119.644 119.800 -0.017 0.000 2.685 158 Q HA 0.483 4.825 4.340 0.003 0.000 0.301 158 Q C -2.653 173.337 176.000 -0.017 0.000 0.924 158 Q CA -1.882 53.911 55.803 -0.017 0.000 0.755 158 Q CB 0.606 29.332 28.738 -0.019 0.000 1.470 158 Q HN -0.017 nan 8.270 nan 0.000 0.434 159 P HA 0.012 nan 4.420 nan 0.000 0.269 159 P C 0.349 177.637 177.300 -0.019 0.000 1.209 159 P CA -0.371 62.720 63.100 -0.016 0.000 0.776 159 P CB 0.512 32.204 31.700 -0.015 0.000 0.876 160 L N 3.261 124.472 121.223 -0.019 0.000 2.010 160 L HA -0.303 4.039 4.340 0.003 0.000 0.219 160 L C 2.037 178.891 176.870 -0.027 0.000 1.077 160 L CA 2.224 57.050 54.840 -0.023 0.000 0.773 160 L CB -1.239 40.807 42.059 -0.022 0.000 0.892 160 L HN 0.550 nan 8.230 nan 0.000 0.436 161 E N -1.410 118.775 120.200 -0.025 0.000 2.171 161 E HA -0.181 4.171 4.350 0.003 0.000 0.197 161 E C 2.037 178.619 176.600 -0.029 0.000 0.997 161 E CA 1.136 57.520 56.400 -0.027 0.000 0.810 161 E CB -0.890 28.797 29.700 -0.022 0.000 0.738 161 E HN 0.644 nan 8.360 nan 0.000 0.467 162 G N 1.094 109.878 108.800 -0.026 0.000 2.430 162 G HA2 -0.115 3.848 3.960 0.003 0.000 0.216 162 G HA3 -0.115 3.848 3.960 0.003 0.000 0.216 162 G C 1.727 176.608 174.900 -0.032 0.000 1.146 162 G CA 0.446 45.529 45.100 -0.027 0.000 0.793 162 G HN 0.180 nan 8.290 nan 0.000 0.537 163 V N 0.693 120.587 119.914 -0.032 0.000 2.307 163 V HA -0.155 3.967 4.120 0.003 0.000 0.245 163 V C 2.988 179.056 176.094 -0.044 0.000 1.045 163 V CA 1.372 63.651 62.300 -0.036 0.000 1.024 163 V CB -0.363 31.441 31.823 -0.032 0.000 0.651 163 V HN 0.222 nan 8.190 nan 0.000 0.449 164 V N 0.433 120.319 119.914 -0.046 0.000 2.287 164 V HA -0.301 3.821 4.120 0.003 0.000 0.248 164 V C 2.735 178.793 176.094 -0.061 0.000 1.053 164 V CA 2.223 64.489 62.300 -0.058 0.000 1.027 164 V CB -1.161 30.628 31.823 -0.056 0.000 0.646 164 V HN 0.571 nan 8.190 nan 0.000 0.447 165 A N -0.781 122.009 122.820 -0.051 0.000 1.978 165 A HA -0.209 4.113 4.320 0.003 0.000 0.220 165 A C 2.448 180.001 177.584 -0.051 0.000 1.170 165 A CA 2.288 54.295 52.037 -0.049 0.000 0.636 165 A CB -0.557 18.420 19.000 -0.038 0.000 0.810 165 A HN 0.525 nan 8.150 nan 0.000 0.448 166 S N -0.794 114.877 115.700 -0.048 0.000 2.395 166 S HA -0.079 4.393 4.470 0.003 0.000 0.225 166 S C 2.007 176.570 174.600 -0.062 0.000 1.027 166 S CA 1.469 59.641 58.200 -0.047 0.000 0.965 166 S CB -0.360 62.816 63.200 -0.039 0.000 0.812 166 S HN 0.694 nan 8.310 nan 0.000 0.482 167 T N 2.667 117.179 114.554 -0.070 0.000 2.788 167 T HA 0.031 4.383 4.350 0.003 0.000 0.268 167 T C 1.703 176.323 174.700 -0.133 0.000 1.044 167 T CA 0.954 62.996 62.100 -0.096 0.000 1.139 167 T CB -0.334 68.481 68.868 -0.089 0.000 0.867 167 T HN 0.286 nan 8.240 nan 0.000 0.454 168 I N 0.923 121.428 120.570 -0.110 0.000 2.142 168 I HA -0.146 4.026 4.170 0.003 0.000 0.240 168 I C 2.672 178.726 176.117 -0.106 0.000 1.078 168 I CA 1.337 62.569 61.300 -0.113 0.000 1.343 168 I CB -0.297 37.652 38.000 -0.085 0.000 1.046 168 I HN 0.301 nan 8.210 nan 0.000 0.405 169 E N 0.433 120.585 120.200 -0.079 0.000 2.510 169 E HA -0.157 4.195 4.350 0.003 0.000 0.202 169 E C 1.654 178.214 176.600 -0.067 0.000 1.072 169 E CA 0.672 57.035 56.400 -0.061 0.000 0.883 169 E CB 0.307 29.981 29.700 -0.044 0.000 0.818 169 E HN 0.327 nan 8.360 nan 0.000 0.548 170 V N 0.007 119.861 119.914 -0.099 0.000 3.455 170 V HA 0.020 4.142 4.120 0.003 0.000 0.250 170 V C 1.783 177.777 176.094 -0.167 0.000 1.230 170 V CA 0.169 62.411 62.300 -0.097 0.000 1.105 170 V CB 0.205 31.980 31.823 -0.080 0.000 0.850 170 V HN 0.264 nan 8.190 nan 0.000 0.461 171 I N 0.035 120.437 120.570 -0.281 0.000 2.500 171 I HA -0.109 4.063 4.170 0.003 0.000 0.252 171 I C 2.036 178.068 176.117 -0.141 0.000 1.142 171 I CA 1.394 62.458 61.300 -0.394 0.000 1.451 171 I CB -0.090 37.602 38.000 -0.513 0.000 1.093 171 I HN 0.213 nan 8.210 nan 0.000 0.430 172 K N 1.083 121.421 120.400 -0.102 0.000 2.393 172 K HA 0.032 4.354 4.320 0.003 0.000 0.193 172 K C 0.737 177.318 176.600 -0.032 0.000 1.026 172 K CA -0.030 56.227 56.287 -0.051 0.000 1.064 172 K CB 0.166 32.638 32.500 -0.045 0.000 0.833 172 K HN 0.319 nan 8.250 nan 0.000 0.521 173 K N 0.000 120.380 120.400 -0.034 0.000 2.780 173 K HA 0.000 4.322 4.320 0.003 0.000 0.191 173 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 173 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543