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 2f6n_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLYCICKTPY DESKFYIGCD RCQNWYHGRC VGILQSEAEL IDEYVCPQCQ DATA SEQUENCE STEDAXTVLT PLTEKDYEGL KRVLRSLQAH KXAWPFLEPV DPNDAPDYYG DATA SEQUENCE VIKEPXDLAT XEERVQRRYY EKLTEFVADX TKIFDNCRYY NPSDSPFYQC DATA SEQUENCE AEVLESFFVQ KLKGFK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.439 176.600 -0.268 0.000 0.988 8 K CA 0.000 56.165 56.287 -0.204 0.000 0.838 8 K CB 0.000 32.294 32.500 -0.344 0.000 1.064 9 L N 1.551 122.553 121.223 -0.367 0.000 2.333 9 L HA 0.564 4.904 4.340 -0.001 0.000 0.280 9 L C -1.264 175.371 176.870 -0.392 0.000 1.004 9 L CA -0.949 53.752 54.840 -0.232 0.000 0.820 9 L CB 1.003 43.014 42.059 -0.081 0.000 1.247 9 L HN 0.509 nan 8.230 nan 0.000 0.416 10 Y N 0.557 120.850 120.300 -0.012 0.000 2.602 10 Y HA 0.625 5.175 4.550 -0.001 0.000 0.330 10 Y C 0.619 176.464 175.900 -0.091 0.000 1.114 10 Y CA -0.960 57.091 58.100 -0.081 0.000 1.182 10 Y CB 1.237 39.647 38.460 -0.084 0.000 1.305 10 Y HN 0.760 nan 8.280 nan 0.000 0.502 11 C N 0.274 119.530 119.300 -0.073 0.000 0.168 11 C HA -0.261 4.199 4.460 -0.001 0.000 0.017 11 C C 1.829 176.926 174.990 0.178 0.000 0.171 11 C CA -0.525 58.490 59.018 -0.004 0.000 0.499 11 C CB -1.157 26.620 27.740 0.062 0.000 3.212 11 C HN 0.902 nan 8.230 nan 0.000 1.118 12 I N 1.585 122.365 120.570 0.350 0.000 2.286 12 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 12 I C 2.153 178.378 176.117 0.180 0.000 1.115 12 I CA 2.328 63.784 61.300 0.260 0.000 1.392 12 I CB -0.401 37.741 38.000 0.237 0.000 1.065 12 I HN 0.930 nan 8.210 nan 0.000 0.418 13 C N -0.278 119.141 119.300 0.199 0.000 2.511 13 C HA 0.111 4.571 4.460 -0.001 0.000 0.277 13 C C 1.048 176.124 174.990 0.144 0.000 1.451 13 C CA -0.942 58.178 59.018 0.169 0.000 1.735 13 C CB -1.272 26.593 27.740 0.208 0.000 1.704 13 C HN 0.380 nan 8.230 nan 0.000 0.571 14 K N 2.424 122.902 120.400 0.130 0.000 4.040 14 K HA -0.161 4.158 4.320 -0.001 0.000 0.279 14 K C 0.232 176.899 176.600 0.112 0.000 0.890 14 K CA 1.759 58.102 56.287 0.093 0.000 0.782 14 K CB -2.066 30.471 32.500 0.061 0.000 1.613 14 K HN 0.971 nan 8.250 nan 0.000 0.440 15 T N -2.201 112.454 114.554 0.168 0.000 2.906 15 T HA 0.673 5.023 4.350 -0.001 0.000 0.295 15 T C -2.873 171.978 174.700 0.252 0.000 1.075 15 T CA -2.377 59.839 62.100 0.193 0.000 1.005 15 T CB 2.928 71.942 68.868 0.242 0.000 1.136 15 T HN -0.167 nan 8.240 nan 0.000 0.498 16 P HA 0.143 nan 4.420 nan 0.000 0.269 16 P C -0.940 176.551 177.300 0.318 0.000 1.209 16 P CA -0.375 62.883 63.100 0.263 0.000 0.776 16 P CB 0.034 31.834 31.700 0.167 0.000 0.876 17 Y N 2.515 122.935 120.300 0.199 0.000 2.620 17 Y HA 0.066 4.615 4.550 -0.001 0.000 0.330 17 Y C 0.206 176.122 175.900 0.026 0.000 1.186 17 Y CA 0.333 58.367 58.100 -0.110 0.000 1.467 17 Y CB 0.088 38.205 38.460 -0.572 0.000 1.262 17 Y HN 0.260 nan 8.280 nan 0.000 0.550 18 D N 5.535 125.642 120.400 -0.488 0.000 2.441 18 D HA 0.069 4.709 4.640 -0.001 0.000 0.231 18 D C 0.725 176.628 176.300 -0.662 0.000 1.073 18 D CA -0.318 53.466 54.000 -0.360 0.000 0.850 18 D CB 1.307 42.055 40.800 -0.086 0.000 1.062 18 D HN 0.844 nan 8.370 nan 0.000 0.524 19 E N 1.993 121.883 120.200 -0.517 0.000 2.219 19 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 19 E C 1.368 177.896 176.600 -0.121 0.000 0.998 19 E CA 1.682 57.942 56.400 -0.234 0.000 0.818 19 E CB 0.122 29.847 29.700 0.041 0.000 0.741 19 E HN 0.356 nan 8.360 nan 0.000 0.477 20 S N -1.119 114.514 115.700 -0.112 0.000 2.593 20 S HA 0.106 4.576 4.470 -0.001 0.000 0.217 20 S C 0.519 175.081 174.600 -0.064 0.000 0.966 20 S CA -0.400 57.763 58.200 -0.061 0.000 0.914 20 S CB 0.113 63.282 63.200 -0.053 0.000 0.776 20 S HN -0.075 nan 8.310 nan 0.000 0.523 21 K N 1.418 121.754 120.400 -0.107 0.000 2.098 21 K HA 0.365 4.685 4.320 -0.001 0.000 0.258 21 K C -0.916 175.623 176.600 -0.101 0.000 0.973 21 K CA -0.839 55.355 56.287 -0.155 0.000 0.898 21 K CB 0.810 33.116 32.500 -0.324 0.000 1.057 21 K HN 0.293 nan 8.250 nan 0.000 0.447 22 F N 2.354 122.183 119.950 -0.202 0.000 2.427 22 F HA 0.241 4.767 4.527 -0.001 0.000 0.352 22 F C -0.927 174.785 175.800 -0.147 0.000 1.100 22 F CA -0.219 57.725 58.000 -0.094 0.000 1.191 22 F CB 0.261 39.228 39.000 -0.056 0.000 1.128 22 F HN 0.333 nan 8.300 nan 0.000 0.533 23 Y N 6.248 126.060 120.300 -0.814 0.000 2.536 23 Y HA 0.603 5.153 4.550 -0.001 0.000 0.347 23 Y C -0.612 174.928 175.900 -0.601 0.000 1.000 23 Y CA -1.073 56.699 58.100 -0.547 0.000 1.051 23 Y CB 1.927 40.240 38.460 -0.244 0.000 1.259 23 Y HN 0.571 nan 8.280 nan 0.000 0.468 24 I N 1.227 121.824 120.570 0.045 0.000 2.533 24 I HA 0.742 4.912 4.170 -0.001 0.000 0.290 24 I C -0.403 175.859 176.117 0.242 0.000 1.056 24 I CA -0.470 60.873 61.300 0.072 0.000 1.057 24 I CB 1.485 39.363 38.000 -0.204 0.000 1.240 24 I HN 0.750 nan 8.210 nan 0.000 0.423 25 G N 5.514 114.268 108.800 -0.077 0.000 2.389 25 G HA2 0.403 4.363 3.960 -0.001 0.000 0.317 25 G HA3 0.403 4.363 3.960 -0.001 0.000 0.317 25 G C -1.073 173.825 174.900 -0.003 0.000 1.137 25 G CA -0.425 44.387 45.100 -0.480 0.000 0.870 25 G HN 0.716 nan 8.290 nan 0.000 0.496 26 C N 2.383 121.708 119.300 0.041 0.000 2.347 26 C HA 0.322 4.781 4.460 -0.001 0.000 0.353 26 C C 1.377 176.322 174.990 -0.075 0.000 1.273 26 C CA -0.680 58.366 59.018 0.047 0.000 1.861 26 C CB -0.063 27.729 27.740 0.085 0.000 2.420 26 C HN 0.822 nan 8.230 nan 0.000 0.542 27 D N 2.875 123.232 120.400 -0.071 0.000 2.178 27 D HA -0.080 4.560 4.640 -0.001 0.000 0.201 27 D C 2.009 178.265 176.300 -0.073 0.000 0.980 27 D CA 1.258 55.215 54.000 -0.072 0.000 0.842 27 D CB 0.082 40.852 40.800 -0.049 0.000 0.948 27 D HN 0.632 nan 8.370 nan 0.000 0.472 28 R N 0.458 120.910 120.500 -0.080 0.000 2.055 28 R HA -0.018 4.321 4.340 -0.001 0.000 0.228 28 R C 2.618 178.889 176.300 -0.049 0.000 1.143 28 R CA 1.172 57.233 56.100 -0.065 0.000 0.945 28 R CB -1.288 28.967 30.300 -0.075 0.000 0.841 28 R HN 0.375 nan 8.270 nan 0.000 0.429 29 C N -0.193 119.085 119.300 -0.037 0.000 2.673 29 C HA 0.262 4.721 4.460 -0.001 0.000 0.264 29 C C 0.671 175.635 174.990 -0.043 0.000 1.304 29 C CA -0.428 58.578 59.018 -0.020 0.000 1.727 29 C CB 0.135 27.889 27.740 0.023 0.000 1.932 29 C HN 0.434 nan 8.230 nan 0.000 0.563 30 Q N 0.785 120.535 119.800 -0.082 0.000 2.460 30 Q HA -0.201 4.138 4.340 -0.001 0.000 0.248 30 Q C -0.357 175.511 176.000 -0.221 0.000 0.847 30 Q CA 1.403 57.107 55.803 -0.166 0.000 1.214 30 Q CB -2.247 26.421 28.738 -0.116 0.000 1.523 30 Q HN 0.871 nan 8.270 nan 0.000 0.602 31 N N -0.408 118.212 118.700 -0.135 0.000 2.483 31 N HA 0.335 5.075 4.740 -0.001 0.000 0.269 31 N C -0.886 174.448 175.510 -0.294 0.000 1.209 31 N CA 0.073 53.024 53.050 -0.165 0.000 0.969 31 N CB 0.486 38.870 38.487 -0.172 0.000 1.173 31 N HN 0.127 nan 8.380 nan 0.000 0.475 32 W N 1.726 122.908 121.300 -0.196 0.000 2.496 32 W HA 0.429 5.089 4.660 -0.001 0.000 0.327 32 W C -0.763 175.559 176.519 -0.328 0.000 1.086 32 W CA -0.404 56.836 57.345 -0.175 0.000 1.222 32 W CB 0.872 30.128 29.460 -0.339 0.000 1.304 32 W HN 0.335 nan 8.180 nan 0.000 0.547 33 Y N 0.454 121.007 120.300 0.422 0.000 2.477 33 Y HA 0.276 4.825 4.550 -0.001 0.000 0.347 33 Y C -0.075 175.913 175.900 0.147 0.000 0.981 33 Y CA -1.463 56.792 58.100 0.258 0.000 1.033 33 Y CB 1.243 39.825 38.460 0.203 0.000 1.245 33 Y HN 0.326 nan 8.280 nan 0.000 0.455 34 H N 0.828 120.016 119.070 0.197 0.000 2.964 34 H HA 0.084 4.640 4.556 -0.001 0.000 0.328 34 H C 1.204 176.538 175.328 0.009 0.000 1.030 34 H CA 0.647 56.601 56.048 -0.157 0.000 1.445 34 H CB 1.081 30.748 29.762 -0.159 0.000 1.449 34 H HN 1.045 nan 8.280 nan 0.000 0.581 35 G N 3.103 111.978 108.800 0.126 0.000 2.513 35 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.219 35 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.219 35 G C 1.678 176.686 174.900 0.179 0.000 1.160 35 G CA 0.928 46.175 45.100 0.246 0.000 0.767 35 G HN 0.638 nan 8.290 nan 0.000 0.571 36 R N -0.581 120.012 120.500 0.154 0.000 2.096 36 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 36 R C 2.514 178.872 176.300 0.097 0.000 1.127 36 R CA 1.443 57.598 56.100 0.092 0.000 0.968 36 R CB -0.563 29.763 30.300 0.044 0.000 0.861 36 R HN 0.388 nan 8.270 nan 0.000 0.440 37 C N -0.136 119.251 119.300 0.144 0.000 2.419 37 C HA -0.027 4.432 4.460 -0.001 0.000 0.283 37 C C 2.085 177.154 174.990 0.133 0.000 1.373 37 C CA 0.767 59.881 59.018 0.160 0.000 1.781 37 C CB -0.389 27.504 27.740 0.256 0.000 1.886 37 C HN 0.557 nan 8.230 nan 0.000 0.520 38 V N -1.895 118.091 119.914 0.120 0.000 3.376 38 V HA 0.541 4.660 4.120 -0.001 0.000 0.313 38 V C 1.163 177.301 176.094 0.073 0.000 1.393 38 V CA 0.588 62.937 62.300 0.081 0.000 1.125 38 V CB -0.917 30.949 31.823 0.073 0.000 1.037 38 V HN 0.507 nan 8.190 nan 0.000 0.440 39 G N 1.237 110.078 108.800 0.067 0.000 2.198 39 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 39 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 39 G C -0.204 174.724 174.900 0.047 0.000 1.042 39 G CA 0.584 45.715 45.100 0.053 0.000 0.791 39 G HN 0.642 nan 8.290 nan 0.000 0.502 40 I N 0.410 121.011 120.570 0.051 0.000 2.418 40 I HA 0.401 4.570 4.170 -0.001 0.000 0.287 40 I C 0.684 176.842 176.117 0.068 0.000 1.008 40 I CA -0.969 60.355 61.300 0.039 0.000 1.104 40 I CB 1.499 39.483 38.000 -0.027 0.000 1.264 40 I HN -0.058 nan 8.210 nan 0.000 0.438 41 L N 5.887 127.121 121.223 0.019 0.000 2.418 41 L HA 0.240 4.579 4.340 -0.001 0.000 0.265 41 L C 1.475 178.286 176.870 -0.098 0.000 1.143 41 L CA -0.202 54.617 54.840 -0.036 0.000 0.809 41 L CB 0.754 42.786 42.059 -0.046 0.000 1.124 41 L HN 0.653 nan 8.230 nan 0.000 0.456 42 Q N 0.855 120.476 119.800 -0.297 0.000 2.096 42 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 42 Q C 2.176 178.042 176.000 -0.223 0.000 0.982 42 Q CA 1.950 57.444 55.803 -0.515 0.000 0.850 42 Q CB -0.113 28.153 28.738 -0.787 0.000 0.901 42 Q HN 0.930 nan 8.270 nan 0.000 0.422 43 S N 0.838 116.445 115.700 -0.155 0.000 2.383 43 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 43 S C 1.646 176.219 174.600 -0.045 0.000 1.030 43 S CA 1.384 59.533 58.200 -0.085 0.000 1.002 43 S CB -0.273 62.887 63.200 -0.067 0.000 0.829 43 S HN 0.394 nan 8.310 nan 0.000 0.467 44 E N 1.912 122.091 120.200 -0.036 0.000 2.107 44 E HA 0.081 4.431 4.350 -0.001 0.000 0.191 44 E C 2.500 179.109 176.600 0.016 0.000 0.982 44 E CA 0.796 57.194 56.400 -0.005 0.000 0.809 44 E CB -0.447 29.255 29.700 0.002 0.000 0.756 44 E HN 0.681 nan 8.360 nan 0.000 0.459 45 A N 1.958 124.794 122.820 0.027 0.000 1.908 45 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 45 A C 1.965 179.597 177.584 0.079 0.000 1.181 45 A CA 1.465 53.551 52.037 0.082 0.000 0.627 45 A CB -0.449 18.694 19.000 0.238 0.000 0.818 45 A HN 0.160 nan 8.150 nan 0.000 0.445 46 E N -0.330 119.899 120.200 0.049 0.000 2.204 46 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 46 E C 1.346 177.970 176.600 0.040 0.000 0.990 46 E CA 0.824 57.252 56.400 0.047 0.000 0.821 46 E CB -0.241 29.470 29.700 0.018 0.000 0.750 46 E HN 0.661 nan 8.360 nan 0.000 0.477 47 L N 1.338 122.580 121.223 0.032 0.000 2.599 47 L HA 0.182 4.522 4.340 -0.001 0.000 0.230 47 L C 0.962 177.856 176.870 0.040 0.000 1.141 47 L CA -0.056 54.802 54.840 0.030 0.000 0.877 47 L CB -0.359 41.713 42.059 0.021 0.000 1.009 47 L HN 0.116 nan 8.230 nan 0.000 0.447 48 I N -5.414 115.189 120.570 0.055 0.000 2.569 48 I HA 0.399 4.568 4.170 -0.001 0.000 0.296 48 I C -0.027 176.133 176.117 0.072 0.000 1.028 48 I CA -0.741 60.599 61.300 0.067 0.000 1.082 48 I CB 2.009 40.063 38.000 0.089 0.000 1.264 48 I HN -0.178 nan 8.210 nan 0.000 0.429 49 D N 3.729 124.167 120.400 0.064 0.000 2.146 49 D HA 0.011 4.651 4.640 -0.001 0.000 0.209 49 D C 0.188 176.530 176.300 0.069 0.000 0.973 49 D CA 1.451 55.486 54.000 0.058 0.000 0.860 49 D CB 0.374 41.199 40.800 0.041 0.000 1.015 49 D HN 0.707 nan 8.370 nan 0.000 0.465 50 E N -0.892 119.352 120.200 0.073 0.000 2.232 50 E HA 0.452 4.802 4.350 -0.001 0.000 0.264 50 E C -1.117 175.576 176.600 0.154 0.000 0.973 50 E CA -0.766 55.680 56.400 0.078 0.000 0.849 50 E CB 2.163 31.883 29.700 0.033 0.000 1.198 50 E HN -0.012 nan 8.360 nan 0.000 0.407 51 Y N 0.134 120.425 120.300 -0.015 0.000 2.441 51 Y HA 0.375 4.924 4.550 -0.001 0.000 0.334 51 Y C -1.889 173.989 175.900 -0.037 0.000 1.061 51 Y CA -0.857 57.232 58.100 -0.018 0.000 1.032 51 Y CB 1.457 39.915 38.460 -0.004 0.000 1.266 51 Y HN 0.306 nan 8.280 nan 0.000 0.441 52 V N 6.247 125.602 119.914 -0.932 0.000 2.376 52 V HA 0.285 4.405 4.120 -0.001 0.000 0.287 52 V C 0.146 175.594 176.094 -1.077 0.000 1.015 52 V CA -1.075 60.783 62.300 -0.735 0.000 0.834 52 V CB 0.789 32.398 31.823 -0.356 0.000 1.001 52 V HN 1.067 nan 8.190 nan 0.000 0.428 53 C N 4.717 123.497 119.300 -0.867 0.000 2.745 53 C HA 0.282 4.742 4.460 -0.001 0.000 0.387 53 C C -0.463 174.303 174.990 -0.373 0.000 1.312 53 C CA -0.696 57.932 59.018 -0.650 0.000 2.204 53 C CB 0.330 27.668 27.740 -0.670 0.000 2.686 53 C HN 0.702 nan 8.230 nan 0.000 0.705 54 P HA -0.167 nan 4.420 nan 0.000 0.215 54 P C 1.945 179.180 177.300 -0.108 0.000 1.157 54 P CA 1.665 64.681 63.100 -0.139 0.000 0.874 54 P CB -0.137 31.509 31.700 -0.090 0.000 0.790 55 Q N -1.024 118.717 119.800 -0.099 0.000 2.050 55 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 55 Q C 2.290 178.258 176.000 -0.053 0.000 0.980 55 Q CA 1.513 57.291 55.803 -0.043 0.000 0.840 55 Q CB -1.280 27.464 28.738 0.010 0.000 0.898 55 Q HN 0.232 nan 8.270 nan 0.000 0.424 56 C N 0.307 119.559 119.300 -0.081 0.000 2.440 56 C HA -0.123 4.337 4.460 -0.001 0.000 0.278 56 C C 2.768 177.704 174.990 -0.091 0.000 1.295 56 C CA 0.952 59.921 59.018 -0.081 0.000 1.738 56 C CB -0.772 26.905 27.740 -0.104 0.000 1.987 56 C HN 0.538 nan 8.230 nan 0.000 0.492 57 Q N 1.239 120.967 119.800 -0.120 0.000 2.084 57 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 57 Q C 2.373 178.334 176.000 -0.064 0.000 0.978 57 Q CA 2.162 57.905 55.803 -0.101 0.000 0.844 57 Q CB -0.593 28.077 28.738 -0.115 0.000 0.898 57 Q HN 0.595 nan 8.270 nan 0.000 0.426 58 S N -1.471 114.195 115.700 -0.056 0.000 2.370 58 S HA -0.156 4.313 4.470 -0.001 0.000 0.226 58 S C 1.804 176.386 174.600 -0.029 0.000 1.033 58 S CA 1.772 59.950 58.200 -0.036 0.000 1.011 58 S CB -0.483 62.700 63.200 -0.028 0.000 0.852 58 S HN 0.609 nan 8.310 nan 0.000 0.457 59 T N 1.789 116.324 114.554 -0.031 0.000 2.821 59 T HA -0.003 4.347 4.350 -0.001 0.000 0.267 59 T C 1.668 176.354 174.700 -0.024 0.000 1.046 59 T CA 1.279 63.365 62.100 -0.024 0.000 1.139 59 T CB -0.282 68.572 68.868 -0.023 0.000 0.871 59 T HN 0.540 nan 8.240 nan 0.000 0.454 60 E N 0.896 121.076 120.200 -0.034 0.000 2.072 60 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 60 E C 1.996 178.583 176.600 -0.022 0.000 0.985 60 E CA 1.041 57.423 56.400 -0.030 0.000 0.801 60 E CB -0.090 29.585 29.700 -0.042 0.000 0.750 60 E HN 0.423 nan 8.360 nan 0.000 0.452 61 D N 1.026 121.411 120.400 -0.025 0.000 2.104 61 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 61 D C 0.981 177.273 176.300 -0.013 0.000 0.994 61 D CA 0.965 54.954 54.000 -0.019 0.000 0.830 61 D CB -0.352 40.434 40.800 -0.023 0.000 0.959 61 D HN 0.105 nan 8.370 nan 0.000 0.452 65 V N 1.081 121.004 119.914 0.015 0.000 3.306 65 V HA 0.454 4.573 4.120 -0.001 0.000 0.264 65 V C 1.947 178.054 176.094 0.021 0.000 1.149 65 V CA 0.809 63.116 62.300 0.011 0.000 1.143 65 V CB -0.955 30.869 31.823 0.003 0.000 0.767 65 V HN 0.539 nan 8.190 nan 0.000 0.476 66 L N 0.924 122.160 121.223 0.022 0.000 2.515 66 L HA 0.219 4.558 4.340 -0.001 0.000 0.223 66 L C 1.491 178.378 176.870 0.028 0.000 1.079 66 L CA 0.611 55.465 54.840 0.023 0.000 0.857 66 L CB -0.346 41.722 42.059 0.016 0.000 1.050 66 L HN 0.464 nan 8.230 nan 0.000 0.476 67 T N -1.431 113.142 114.554 0.031 0.000 2.856 67 T HA 0.240 4.590 4.350 -0.001 0.000 0.306 67 T C -2.413 172.316 174.700 0.049 0.000 1.062 67 T CA -1.382 60.738 62.100 0.034 0.000 1.083 67 T CB 0.283 69.170 68.868 0.031 0.000 0.984 67 T HN -0.171 nan 8.240 nan 0.000 0.542 68 P HA 0.200 nan 4.420 nan 0.000 0.268 68 P C -0.462 176.894 177.300 0.092 0.000 1.205 68 P CA -0.319 62.820 63.100 0.065 0.000 0.771 68 P CB 0.285 32.014 31.700 0.048 0.000 0.858 69 L N 2.629 123.936 121.223 0.139 0.000 2.313 69 L HA 0.236 4.575 4.340 -0.001 0.000 0.282 69 L C 1.316 178.309 176.870 0.205 0.000 1.092 69 L CA -0.217 54.740 54.840 0.196 0.000 0.831 69 L CB 0.324 42.554 42.059 0.284 0.000 1.159 69 L HN 0.459 nan 8.230 nan 0.000 0.442 70 T N -1.532 113.116 114.554 0.158 0.000 2.824 70 T HA 0.182 4.532 4.350 -0.001 0.000 0.277 70 T C 1.001 175.792 174.700 0.153 0.000 0.975 70 T CA -0.846 61.320 62.100 0.109 0.000 0.966 70 T CB 1.431 70.330 68.868 0.051 0.000 1.054 70 T HN 0.456 nan 8.240 nan 0.000 0.533 71 E N 0.128 120.374 120.200 0.077 0.000 2.110 71 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 71 E C 1.961 178.619 176.600 0.097 0.000 0.988 71 E CA 0.918 57.361 56.400 0.072 0.000 0.804 71 E CB -0.211 29.499 29.700 0.015 0.000 0.745 71 E HN 0.594 nan 8.360 nan 0.000 0.458 72 K N 0.960 121.386 120.400 0.043 0.000 2.057 72 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 72 K C 1.447 178.024 176.600 -0.038 0.000 1.049 72 K CA 1.156 57.438 56.287 -0.009 0.000 0.931 72 K CB -0.046 32.426 32.500 -0.045 0.000 0.714 72 K HN 0.035 nan 8.250 nan 0.000 0.440 73 D N -0.298 120.100 120.400 -0.003 0.000 2.117 73 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 73 D C 1.898 178.248 176.300 0.084 0.000 0.987 73 D CA 1.083 55.069 54.000 -0.025 0.000 0.829 73 D CB -0.394 40.489 40.800 0.137 0.000 0.961 73 D HN 0.223 nan 8.370 nan 0.000 0.460 74 Y N 1.299 121.625 120.300 0.044 0.000 2.274 74 Y HA -0.158 4.391 4.550 -0.001 0.000 0.290 74 Y C 2.371 178.299 175.900 0.046 0.000 1.145 74 Y CA 1.006 59.141 58.100 0.058 0.000 1.203 74 Y CB 0.091 38.587 38.460 0.060 0.000 0.984 74 Y HN -0.127 nan 8.280 nan 0.000 0.533 75 E N -0.540 119.742 120.200 0.137 0.000 2.051 75 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 75 E C 2.544 179.170 176.600 0.044 0.000 0.991 75 E CA 1.181 57.626 56.400 0.075 0.000 0.799 75 E CB -0.926 28.789 29.700 0.025 0.000 0.748 75 E HN 0.479 nan 8.360 nan 0.000 0.449 76 G N 0.823 109.609 108.800 -0.023 0.000 2.422 76 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 76 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 76 G C 1.739 176.794 174.900 0.259 0.000 1.146 76 G CA 0.708 45.812 45.100 0.007 0.000 0.769 76 G HN 0.221 nan 8.290 nan 0.000 0.547 77 L N -0.090 121.202 121.223 0.116 0.000 2.046 77 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 77 L C 2.983 179.849 176.870 -0.008 0.000 1.077 77 L CA 1.480 56.178 54.840 -0.236 0.000 0.747 77 L CB -0.369 41.325 42.059 -0.609 0.000 0.896 77 L HN 0.204 nan 8.230 nan 0.000 0.432 78 K N -0.190 120.248 120.400 0.064 0.000 2.057 78 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 78 K C 2.240 178.923 176.600 0.138 0.000 1.049 78 K CA 1.344 57.704 56.287 0.122 0.000 0.931 78 K CB -0.230 32.343 32.500 0.122 0.000 0.714 78 K HN 0.193 nan 8.250 nan 0.000 0.440 79 R N 1.089 121.666 120.500 0.129 0.000 2.073 79 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 79 R C 2.113 178.526 176.300 0.189 0.000 1.134 79 R CA 1.332 57.514 56.100 0.138 0.000 0.952 79 R CB -0.217 30.146 30.300 0.106 0.000 0.850 79 R HN -0.018 nan 8.270 nan 0.000 0.433 80 V N 1.300 121.349 119.914 0.225 0.000 2.295 80 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 80 V C 2.308 178.609 176.094 0.343 0.000 1.049 80 V CA 1.488 63.967 62.300 0.298 0.000 1.024 80 V CB -0.558 31.459 31.823 0.323 0.000 0.648 80 V HN 0.322 nan 8.190 nan 0.000 0.447 81 L N 0.202 121.620 121.223 0.325 0.000 2.042 81 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 81 L C 2.599 179.598 176.870 0.216 0.000 1.076 81 L CA 1.911 56.919 54.840 0.281 0.000 0.749 81 L CB -0.805 41.416 42.059 0.271 0.000 0.893 81 L HN 0.223 nan 8.230 nan 0.000 0.432 82 R N -0.914 119.703 120.500 0.195 0.000 2.096 82 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 82 R C 2.380 178.793 176.300 0.187 0.000 1.127 82 R CA 1.504 57.703 56.100 0.165 0.000 0.968 82 R CB -0.542 29.842 30.300 0.140 0.000 0.861 82 R HN 0.635 nan 8.270 nan 0.000 0.440 83 S N 0.703 116.550 115.700 0.246 0.000 2.383 83 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 83 S C 2.023 176.814 174.600 0.319 0.000 1.026 83 S CA 0.634 59.023 58.200 0.315 0.000 0.981 83 S CB -0.165 63.297 63.200 0.436 0.000 0.818 83 S HN 0.110 nan 8.310 nan 0.000 0.472 84 L N 1.580 122.996 121.223 0.321 0.000 2.027 84 L HA 0.002 4.341 4.340 -0.001 0.000 0.206 84 L C 2.865 179.829 176.870 0.157 0.000 1.074 84 L CA 1.735 56.717 54.840 0.235 0.000 0.745 84 L CB -1.537 40.652 42.059 0.216 0.000 0.898 84 L HN 0.494 nan 8.230 nan 0.000 0.433 85 Q N -0.772 119.117 119.800 0.148 0.000 2.226 85 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 85 Q C 1.960 178.033 176.000 0.121 0.000 0.975 85 Q CA 1.433 57.310 55.803 0.123 0.000 0.866 85 Q CB -0.077 28.726 28.738 0.109 0.000 0.915 85 Q HN 0.499 nan 8.270 nan 0.000 0.440 86 A N -0.125 122.769 122.820 0.122 0.000 2.238 86 A HA -0.033 4.287 4.320 -0.001 0.000 0.210 86 A C 0.502 178.129 177.584 0.071 0.000 1.179 86 A CA -0.227 51.866 52.037 0.093 0.000 0.827 86 A CB -0.100 18.951 19.000 0.086 0.000 0.856 86 A HN 0.260 nan 8.150 nan 0.000 0.488 87 H N 1.787 120.829 119.070 -0.047 0.000 2.815 87 H HA 0.147 4.703 4.556 -0.001 0.000 0.350 87 H C 0.158 175.468 175.328 -0.030 0.000 1.080 87 H CA 0.539 56.498 56.048 -0.149 0.000 1.433 87 H CB 0.577 30.131 29.762 -0.346 0.000 1.432 87 H HN 0.263 nan 8.280 nan 0.000 0.592 91 W N 1.516 122.803 121.300 -0.021 0.000 2.325 91 W HA -0.077 4.583 4.660 -0.001 0.000 0.299 91 W C -1.343 175.068 176.519 -0.180 0.000 1.215 91 W CA 2.016 59.315 57.345 -0.076 0.000 1.244 91 W CB -1.962 27.457 29.460 -0.069 0.000 1.140 91 W HN 0.404 nan 8.180 nan 0.000 0.523 92 P HA -0.029 nan 4.420 nan 0.000 0.241 92 P C 0.468 177.197 177.300 -0.952 0.000 1.191 92 P CA 0.799 63.205 63.100 -1.156 0.000 0.771 92 P CB -0.542 30.192 31.700 -1.611 0.000 0.929 93 F N -1.441 118.393 119.950 -0.194 0.000 2.688 93 F HA 0.300 4.827 4.527 -0.001 0.000 0.310 93 F C 2.002 177.735 175.800 -0.112 0.000 1.098 93 F CA -0.282 57.618 58.000 -0.167 0.000 1.228 93 F CB -0.719 38.165 39.000 -0.194 0.000 1.042 93 F HN -0.284 nan 8.300 nan 0.000 0.557 94 L N -0.523 120.721 121.223 0.035 0.000 2.201 94 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 94 L C 0.705 177.589 176.870 0.023 0.000 1.105 94 L CA 1.298 56.166 54.840 0.046 0.000 0.775 94 L CB -0.157 41.939 42.059 0.061 0.000 0.913 94 L HN 0.041 nan 8.230 nan 0.000 0.440 95 E N -1.583 118.617 120.200 -0.000 0.000 2.416 95 E HA 0.411 4.760 4.350 -0.001 0.000 0.273 95 E C -2.426 174.155 176.600 -0.030 0.000 0.935 95 E CA -2.192 54.203 56.400 -0.009 0.000 0.784 95 E CB 1.237 30.935 29.700 -0.004 0.000 1.301 95 E HN -0.256 nan 8.360 nan 0.000 0.454 96 P HA 0.048 nan 4.420 nan 0.000 0.269 96 P C -0.228 177.046 177.300 -0.043 0.000 1.215 96 P CA -0.263 62.840 63.100 0.005 0.000 0.780 96 P CB 0.450 32.180 31.700 0.050 0.000 0.898 97 V N 2.629 122.460 119.914 -0.137 0.000 2.740 97 V HA -0.012 4.108 4.120 -0.001 0.000 0.303 97 V C 0.725 176.794 176.094 -0.041 0.000 1.054 97 V CA 0.479 62.579 62.300 -0.333 0.000 1.106 97 V CB 0.276 31.463 31.823 -1.060 0.000 0.957 97 V HN 0.572 nan 8.190 nan 0.000 0.486 98 D N 6.060 126.416 120.400 -0.074 0.000 2.313 98 D HA 0.252 4.892 4.640 -0.001 0.000 0.239 98 D C -1.654 174.673 176.300 0.046 0.000 1.142 98 D CA -2.018 51.992 54.000 0.017 0.000 0.847 98 D CB 2.075 42.868 40.800 -0.011 0.000 1.082 98 D HN 0.199 nan 8.370 nan 0.000 0.480 99 P HA -0.154 nan 4.420 nan 0.000 0.217 99 P C 0.936 178.284 177.300 0.080 0.000 1.148 99 P CA 0.922 64.123 63.100 0.168 0.000 0.834 99 P CB 0.328 32.126 31.700 0.164 0.000 0.783 100 N N -0.640 118.088 118.700 0.047 0.000 2.223 100 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 100 N C 1.022 176.546 175.510 0.023 0.000 1.016 100 N CA 1.262 54.332 53.050 0.032 0.000 0.863 100 N CB -0.688 37.812 38.487 0.022 0.000 0.983 100 N HN 0.236 nan 8.380 nan 0.000 0.429 101 D N 0.034 120.436 120.400 0.003 0.000 2.289 101 D HA 0.108 4.747 4.640 -0.001 0.000 0.207 101 D C 0.197 176.490 176.300 -0.012 0.000 0.966 101 D CA 0.523 54.516 54.000 -0.011 0.000 0.868 101 D CB 0.249 41.023 40.800 -0.043 0.000 0.943 101 D HN 0.176 nan 8.370 nan 0.000 0.514 102 A N 0.421 123.235 122.820 -0.010 0.000 3.005 102 A HA 0.430 4.750 4.320 -0.001 0.000 0.308 102 A C -2.117 175.524 177.584 0.096 0.000 1.173 102 A CA -0.952 51.108 52.037 0.037 0.000 0.796 102 A CB 1.080 20.040 19.000 -0.066 0.000 1.325 102 A HN -0.201 nan 8.150 nan 0.000 0.467 103 P HA -0.200 nan 4.420 nan 0.000 0.217 103 P C 0.925 178.307 177.300 0.137 0.000 1.148 103 P CA 1.933 65.100 63.100 0.111 0.000 0.828 103 P CB 0.242 31.991 31.700 0.081 0.000 0.783 104 D N -2.506 117.985 120.400 0.153 0.000 2.348 104 D HA -0.138 4.501 4.640 -0.001 0.000 0.211 104 D C 1.790 178.188 176.300 0.163 0.000 0.998 104 D CA 0.146 54.237 54.000 0.151 0.000 0.873 104 D CB -1.221 39.662 40.800 0.139 0.000 0.925 104 D HN 0.154 nan 8.370 nan 0.000 0.524 105 Y N 1.132 121.436 120.300 0.007 0.000 2.014 105 Y HA -0.317 4.233 4.550 -0.001 0.000 0.272 105 Y C 1.480 177.230 175.900 -0.250 0.000 1.164 105 Y CA 1.992 59.958 58.100 -0.223 0.000 1.114 105 Y CB -0.616 37.504 38.460 -0.566 0.000 0.961 105 Y HN -0.099 nan 8.280 nan 0.000 0.489 106 Y N -0.501 119.868 120.300 0.115 0.000 2.680 106 Y HA 0.032 4.582 4.550 -0.000 0.000 0.303 106 Y C 2.237 178.128 175.900 -0.015 0.000 1.166 106 Y CA 0.815 58.934 58.100 0.032 0.000 1.344 106 Y CB -0.626 37.883 38.460 0.080 0.000 1.002 106 Y HN 0.229 nan 8.280 nan 0.000 0.537 107 G N -1.880 106.968 108.800 0.081 0.000 2.796 107 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.210 107 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.210 107 G C 1.356 176.267 174.900 0.018 0.000 1.146 107 G CA 0.735 45.870 45.100 0.059 0.000 0.779 107 G HN 0.321 nan 8.290 nan 0.000 0.535 108 V N 0.430 120.331 119.914 -0.022 0.000 3.379 108 V HA 0.390 4.510 4.120 -0.001 0.000 0.249 108 V C 0.089 176.150 176.094 -0.055 0.000 1.184 108 V CA 0.120 62.429 62.300 0.015 0.000 1.106 108 V CB 0.191 32.081 31.823 0.113 0.000 0.826 108 V HN 0.034 nan 8.190 nan 0.000 0.465 109 I N 2.051 122.471 120.570 -0.250 0.000 2.297 109 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 109 I C 1.029 177.044 176.117 -0.170 0.000 1.033 109 I CA -0.075 61.042 61.300 -0.305 0.000 1.253 109 I CB 1.175 38.761 38.000 -0.691 0.000 1.396 109 I HN 0.177 nan 8.210 nan 0.000 0.476 110 K N 4.342 124.668 120.400 -0.125 0.000 2.155 110 K HA -0.004 4.316 4.320 -0.001 0.000 0.203 110 K C 0.166 176.745 176.600 -0.036 0.000 1.052 110 K CA 0.982 57.229 56.287 -0.066 0.000 0.948 110 K CB 0.279 32.733 32.500 -0.076 0.000 0.728 110 K HN 0.566 nan 8.250 nan 0.000 0.448 111 E N 1.470 121.638 120.200 -0.053 0.000 3.108 111 E HA 0.172 4.521 4.350 -0.001 0.000 0.228 111 E C -2.378 174.213 176.600 -0.016 0.000 1.176 111 E CA -1.508 54.877 56.400 -0.025 0.000 0.881 111 E CB 1.336 31.012 29.700 -0.039 0.000 1.354 111 E HN 0.095 nan 8.360 nan 0.000 0.400 115 L N 0.470 121.650 121.223 -0.072 0.000 2.131 115 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 115 L C 2.744 179.609 176.870 -0.008 0.000 1.092 115 L CA 1.931 56.738 54.840 -0.056 0.000 0.759 115 L CB -0.561 41.491 42.059 -0.012 0.000 0.903 115 L HN 0.628 nan 8.230 nan 0.000 0.435 116 A N -0.592 122.228 122.820 -0.000 0.000 1.897 116 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 116 A C 1.576 179.162 177.584 0.003 0.000 1.181 116 A CA 1.203 53.248 52.037 0.013 0.000 0.620 116 A CB -0.638 18.368 19.000 0.010 0.000 0.821 116 A HN 0.332 nan 8.150 nan 0.000 0.443 120 E N 1.214 121.457 120.200 0.072 0.000 2.107 120 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 120 E C 1.960 178.584 176.600 0.041 0.000 0.982 120 E CA 0.804 57.229 56.400 0.042 0.000 0.809 120 E CB 0.177 29.874 29.700 -0.005 0.000 0.756 120 E HN 0.140 nan 8.360 nan 0.000 0.459 121 R N -0.013 120.491 120.500 0.007 0.000 2.115 121 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 121 R C 2.382 178.784 176.300 0.169 0.000 1.111 121 R CA 1.115 57.167 56.100 -0.078 0.000 0.976 121 R CB -0.087 29.985 30.300 -0.380 0.000 0.870 121 R HN 0.130 nan 8.270 nan 0.000 0.445 122 V N 0.838 120.956 119.914 0.340 0.000 2.358 122 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 122 V C 2.331 178.664 176.094 0.398 0.000 1.047 122 V CA 1.786 64.372 62.300 0.477 0.000 1.035 122 V CB -0.424 31.626 31.823 0.377 0.000 0.658 122 V HN 0.238 nan 8.190 nan 0.000 0.452 123 Q N 0.738 120.679 119.800 0.236 0.000 2.124 123 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 123 Q C 2.133 178.205 176.000 0.120 0.000 0.977 123 Q CA 1.715 57.612 55.803 0.158 0.000 0.850 123 Q CB -0.304 28.497 28.738 0.105 0.000 0.901 123 Q HN 0.535 nan 8.270 nan 0.000 0.429 124 R N -0.442 120.130 120.500 0.120 0.000 2.313 124 R HA 0.163 4.502 4.340 -0.001 0.000 0.199 124 R C -0.072 176.291 176.300 0.105 0.000 0.958 124 R CA 0.141 56.293 56.100 0.087 0.000 1.047 124 R CB 0.298 30.639 30.300 0.068 0.000 0.955 124 R HN 0.060 nan 8.270 nan 0.000 0.481 125 R N -0.620 119.984 120.500 0.173 0.000 3.525 125 R HA -0.249 4.090 4.340 -0.001 0.000 0.276 125 R C 0.264 176.688 176.300 0.206 0.000 1.116 125 R CA 0.762 56.939 56.100 0.129 0.000 0.745 125 R CB -2.603 27.610 30.300 -0.145 0.000 1.185 125 R HN 0.471 nan 8.270 nan 0.000 0.454 126 Y N -0.235 120.088 120.300 0.038 0.000 2.373 126 Y HA -0.072 4.477 4.550 -0.001 0.000 0.293 126 Y C 0.498 176.321 175.900 -0.128 0.000 1.129 126 Y CA 1.070 59.091 58.100 -0.132 0.000 1.226 126 Y CB 0.197 38.467 38.460 -0.316 0.000 1.000 126 Y HN 0.162 nan 8.280 nan 0.000 0.549 127 Y N 1.410 121.910 120.300 0.333 0.000 2.309 127 Y HA 0.223 4.773 4.550 -0.000 0.000 0.327 127 Y C 1.156 177.162 175.900 0.176 0.000 1.172 127 Y CA -0.334 57.874 58.100 0.179 0.000 1.280 127 Y CB 0.958 39.539 38.460 0.202 0.000 1.234 127 Y HN 0.106 nan 8.280 nan 0.000 0.512 128 E N 1.065 121.395 120.200 0.217 0.000 2.474 128 E HA 0.161 4.510 4.350 -0.001 0.000 0.215 128 E C -0.503 176.182 176.600 0.141 0.000 0.867 128 E CA 0.124 56.620 56.400 0.159 0.000 1.135 128 E CB 0.727 30.459 29.700 0.054 0.000 1.147 128 E HN 0.500 nan 8.360 nan 0.000 0.534 129 K N 0.756 121.237 120.400 0.134 0.000 2.422 129 K HA 0.215 4.534 4.320 -0.001 0.000 0.251 129 K C 0.008 176.650 176.600 0.070 0.000 0.933 129 K CA -0.468 55.873 56.287 0.089 0.000 0.798 129 K CB 2.547 35.087 32.500 0.066 0.000 1.238 129 K HN -0.140 nan 8.250 nan 0.000 0.428 130 L N 1.979 123.212 121.223 0.018 0.000 2.043 130 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 130 L C 2.153 179.027 176.870 0.007 0.000 1.075 130 L CA 2.216 57.020 54.840 -0.060 0.000 0.752 130 L CB -0.622 41.377 42.059 -0.099 0.000 0.891 130 L HN 0.920 nan 8.230 nan 0.000 0.432 131 T N -1.104 113.467 114.554 0.029 0.000 2.778 131 T HA -0.229 4.120 4.350 -0.001 0.000 0.269 131 T C 1.661 176.402 174.700 0.068 0.000 1.050 131 T CA 1.922 64.047 62.100 0.042 0.000 1.137 131 T CB -0.217 68.672 68.868 0.036 0.000 0.860 131 T HN 0.631 nan 8.240 nan 0.000 0.468 132 E N -0.537 119.729 120.200 0.111 0.000 2.107 132 E HA -0.028 4.322 4.350 -0.001 0.000 0.191 132 E C 1.784 178.484 176.600 0.167 0.000 0.982 132 E CA 0.965 57.483 56.400 0.197 0.000 0.809 132 E CB -0.262 29.626 29.700 0.314 0.000 0.756 132 E HN 0.617 nan 8.360 nan 0.000 0.459 133 F N 1.292 121.080 119.950 -0.270 0.000 2.146 133 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 133 F C 2.037 177.662 175.800 -0.292 0.000 1.096 133 F CA 0.917 58.493 58.000 -0.707 0.000 1.275 133 F CB -0.033 38.469 39.000 -0.830 0.000 1.008 133 F HN -0.222 nan 8.300 nan 0.000 0.480 134 V N 0.576 120.496 119.914 0.010 0.000 2.427 134 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 134 V C 2.731 178.784 176.094 -0.068 0.000 1.051 134 V CA 1.622 63.955 62.300 0.054 0.000 1.048 134 V CB -1.491 30.418 31.823 0.144 0.000 0.666 134 V HN 0.480 nan 8.190 nan 0.000 0.456 135 A N -0.636 122.159 122.820 -0.042 0.000 1.902 135 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 135 A C 1.318 178.833 177.584 -0.115 0.000 1.181 135 A CA 1.282 53.294 52.037 -0.041 0.000 0.623 135 A CB -0.436 18.576 19.000 0.019 0.000 0.818 135 A HN 0.513 nan 8.150 nan 0.000 0.443 139 K N 1.504 121.744 120.400 -0.267 0.000 2.026 139 K HA 0.136 4.456 4.320 -0.001 0.000 0.208 139 K C 1.963 178.396 176.600 -0.278 0.000 1.048 139 K CA 1.412 57.574 56.287 -0.209 0.000 0.929 139 K CB -0.212 32.184 32.500 -0.173 0.000 0.713 139 K HN 0.349 nan 8.250 nan 0.000 0.439 140 I N 0.389 120.666 120.570 -0.490 0.000 2.118 140 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 140 I C 2.019 177.785 176.117 -0.586 0.000 1.070 140 I CA 1.560 62.489 61.300 -0.618 0.000 1.327 140 I CB -0.392 36.999 38.000 -1.015 0.000 1.034 140 I HN 0.057 nan 8.210 nan 0.000 0.405 141 F N 0.854 120.552 119.950 -0.420 0.000 2.128 141 F HA -0.164 4.362 4.527 -0.000 0.000 0.295 141 F C 2.367 178.029 175.800 -0.231 0.000 1.100 141 F CA 1.009 58.775 58.000 -0.390 0.000 1.260 141 F CB -1.150 37.638 39.000 -0.353 0.000 1.009 141 F HN 0.067 nan 8.300 nan 0.000 0.476 142 D N 0.105 120.506 120.400 0.000 0.000 2.117 142 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 142 D C 1.929 178.251 176.300 0.038 0.000 0.987 142 D CA 1.056 55.058 54.000 0.002 0.000 0.829 142 D CB -0.514 40.275 40.800 -0.019 0.000 0.961 142 D HN 0.157 nan 8.370 nan 0.000 0.460 143 N N 0.275 118.981 118.700 0.009 0.000 2.084 143 N HA -0.140 4.600 4.740 -0.001 0.000 0.190 143 N C 2.005 177.624 175.510 0.181 0.000 1.030 143 N CA 0.677 53.774 53.050 0.078 0.000 0.849 143 N CB -0.932 37.572 38.487 0.027 0.000 1.012 143 N HN 0.242 nan 8.380 nan 0.000 0.423 144 C N 1.628 121.012 119.300 0.140 0.000 2.432 144 C HA 0.003 4.463 4.460 -0.001 0.000 0.277 144 C C 2.582 177.679 174.990 0.179 0.000 1.249 144 C CA 0.697 59.842 59.018 0.212 0.000 1.725 144 C CB -0.874 27.045 27.740 0.299 0.000 2.028 144 C HN 0.404 nan 8.230 nan 0.000 0.477 145 R N -1.430 119.085 120.500 0.024 0.000 2.189 145 R HA -0.107 4.233 4.340 -0.001 0.000 0.223 145 R C 2.087 178.508 176.300 0.202 0.000 1.092 145 R CA 1.698 57.738 56.100 -0.100 0.000 0.989 145 R CB -0.494 29.567 30.300 -0.398 0.000 0.876 145 R HN 0.805 nan 8.270 nan 0.000 0.457 146 Y N -0.379 119.980 120.300 0.098 0.000 2.206 146 Y HA -0.204 4.346 4.550 -0.001 0.000 0.292 146 Y C 1.941 177.913 175.900 0.121 0.000 1.123 146 Y CA 1.046 59.204 58.100 0.097 0.000 1.142 146 Y CB -0.453 38.034 38.460 0.046 0.000 1.006 146 Y HN -0.007 nan 8.280 nan 0.000 0.518 147 Y N 1.296 121.527 120.300 -0.115 0.000 2.373 147 Y HA 0.004 4.553 4.550 -0.001 0.000 0.293 147 Y C -0.153 175.686 175.900 -0.100 0.000 1.129 147 Y CA 1.092 59.082 58.100 -0.183 0.000 1.226 147 Y CB -0.191 38.274 38.460 0.007 0.000 1.000 147 Y HN 0.157 nan 8.280 nan 0.000 0.549 148 N N 1.064 119.853 118.700 0.149 0.000 2.384 148 N HA 0.283 5.023 4.740 -0.001 0.000 0.301 148 N C -2.814 172.801 175.510 0.174 0.000 1.133 148 N CA -1.961 51.188 53.050 0.166 0.000 0.853 148 N CB 1.096 39.785 38.487 0.335 0.000 1.241 148 N HN -0.101 nan 8.380 nan 0.000 0.502 149 P HA 0.042 nan 4.420 nan 0.000 0.274 149 P C 0.267 177.431 177.300 -0.226 0.000 1.237 149 P CA -0.265 62.800 63.100 -0.057 0.000 0.793 149 P CB 0.952 32.615 31.700 -0.062 0.000 0.977 150 S N 0.205 115.559 115.700 -0.576 0.000 2.442 150 S HA -0.170 4.299 4.470 -0.001 0.000 0.236 150 S C 1.126 175.421 174.600 -0.508 0.000 1.007 150 S CA 1.304 58.803 58.200 -1.168 0.000 0.965 150 S CB -0.974 61.715 63.200 -0.851 0.000 0.773 150 S HN 0.624 nan 8.310 nan 0.000 0.504 151 D N 1.061 121.325 120.400 -0.227 0.000 2.339 151 D HA 0.109 4.749 4.640 -0.001 0.000 0.217 151 D C 0.577 176.877 176.300 -0.000 0.000 1.050 151 D CA 0.058 54.006 54.000 -0.088 0.000 0.856 151 D CB -0.236 40.528 40.800 -0.060 0.000 0.922 151 D HN 0.380 nan 8.370 nan 0.000 0.518 152 S N 0.988 116.717 115.700 0.049 0.000 2.565 152 S HA 0.214 4.683 4.470 -0.001 0.000 0.276 152 S C -1.701 173.000 174.600 0.169 0.000 1.326 152 S CA -1.132 57.161 58.200 0.155 0.000 1.045 152 S CB 1.654 65.020 63.200 0.275 0.000 0.918 152 S HN -0.219 nan 8.310 nan 0.000 0.505 153 P HA -0.006 nan 4.420 nan 0.000 0.220 153 P C 0.664 177.968 177.300 0.007 0.000 1.148 153 P CA 0.966 64.079 63.100 0.021 0.000 0.803 153 P CB 0.015 31.679 31.700 -0.060 0.000 0.782 154 F N -2.307 117.716 119.950 0.122 0.000 2.134 154 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 154 F C 2.409 178.308 175.800 0.166 0.000 1.097 154 F CA 1.308 59.323 58.000 0.024 0.000 1.264 154 F CB -1.433 37.578 39.000 0.019 0.000 1.001 154 F HN -0.085 nan 8.300 nan 0.000 0.479 155 Y N 1.019 121.485 120.300 0.276 0.000 2.145 155 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 155 Y C 2.458 178.443 175.900 0.142 0.000 1.145 155 Y CA 1.573 59.792 58.100 0.199 0.000 1.148 155 Y CB -0.472 38.074 38.460 0.144 0.000 0.981 155 Y HN -0.030 nan 8.280 nan 0.000 0.507 156 Q N -0.854 119.179 119.800 0.388 0.000 2.170 156 Q HA -0.191 4.149 4.340 -0.001 0.000 0.203 156 Q C 2.571 178.661 176.000 0.149 0.000 0.976 156 Q CA 1.498 57.450 55.803 0.250 0.000 0.858 156 Q CB -1.167 27.677 28.738 0.177 0.000 0.907 156 Q HN 0.547 nan 8.270 nan 0.000 0.433 157 C N 0.400 119.791 119.300 0.153 0.000 2.425 157 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 157 C C 2.817 177.906 174.990 0.166 0.000 1.280 157 C CA 0.690 59.794 59.018 0.144 0.000 1.744 157 C CB -1.126 26.647 27.740 0.055 0.000 1.989 157 C HN 0.592 nan 8.230 nan 0.000 0.491 158 A N 0.366 123.302 122.820 0.194 0.000 1.902 158 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 158 A C 2.126 179.517 177.584 -0.322 0.000 1.181 158 A CA 1.516 53.535 52.037 -0.030 0.000 0.623 158 A CB -0.448 18.547 19.000 -0.009 0.000 0.818 158 A HN 0.594 nan 8.150 nan 0.000 0.443 159 E N -0.066 120.022 120.200 -0.186 0.000 2.031 159 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 159 E C 2.251 178.745 176.600 -0.177 0.000 0.994 159 E CA 1.479 57.774 56.400 -0.175 0.000 0.800 159 E CB -0.661 29.036 29.700 -0.005 0.000 0.752 159 E HN 0.387 nan 8.360 nan 0.000 0.447 160 V N 1.442 121.302 119.914 -0.090 0.000 2.295 160 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 160 V C 2.521 178.529 176.094 -0.144 0.000 1.049 160 V CA 1.393 63.663 62.300 -0.050 0.000 1.024 160 V CB -0.477 31.365 31.823 0.031 0.000 0.648 160 V HN 0.142 nan 8.190 nan 0.000 0.447 161 L N 0.070 121.120 121.223 -0.288 0.000 2.141 161 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 161 L C 2.438 179.058 176.870 -0.417 0.000 1.094 161 L CA 2.100 56.726 54.840 -0.356 0.000 0.763 161 L CB -0.586 41.353 42.059 -0.200 0.000 0.908 161 L HN 0.458 nan 8.230 nan 0.000 0.437 162 E N -1.208 118.423 120.200 -0.950 0.000 2.106 162 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 162 E C 2.143 178.615 176.600 -0.214 0.000 0.984 162 E CA 1.176 57.019 56.400 -0.929 0.000 0.806 162 E CB 0.002 29.035 29.700 -1.112 0.000 0.750 162 E HN 0.643 nan 8.360 nan 0.000 0.458 163 S N -0.232 115.384 115.700 -0.141 0.000 2.406 163 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 163 S C 1.839 176.475 174.600 0.060 0.000 1.020 163 S CA 0.501 58.686 58.200 -0.025 0.000 0.965 163 S CB -0.508 62.687 63.200 -0.008 0.000 0.798 163 S HN 0.411 nan 8.310 nan 0.000 0.488 164 F N 1.864 121.799 119.950 -0.025 0.000 2.113 164 F HA 0.047 4.573 4.527 -0.001 0.000 0.297 164 F C 1.918 177.781 175.800 0.104 0.000 1.103 164 F CA 1.157 59.194 58.000 0.062 0.000 1.248 164 F CB -0.499 38.555 39.000 0.090 0.000 0.999 164 F HN 0.230 nan 8.300 nan 0.000 0.475 165 F N 0.570 120.615 119.950 0.158 0.000 2.095 165 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 165 F C 2.124 177.918 175.800 -0.011 0.000 1.104 165 F CA 1.847 59.913 58.000 0.109 0.000 1.232 165 F CB -1.041 38.061 39.000 0.172 0.000 0.987 165 F HN -0.150 nan 8.300 nan 0.000 0.475 166 V N 0.454 120.287 119.914 -0.136 0.000 2.332 166 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 166 V C 2.417 178.356 176.094 -0.259 0.000 1.055 166 V CA 2.265 64.412 62.300 -0.256 0.000 1.038 166 V CB -0.884 30.880 31.823 -0.098 0.000 0.651 166 V HN 0.427 nan 8.190 nan 0.000 0.450 167 Q N 0.222 119.897 119.800 -0.209 0.000 2.046 167 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 167 Q C 2.201 178.049 176.000 -0.253 0.000 0.975 167 Q CA 1.632 57.309 55.803 -0.210 0.000 0.836 167 Q CB -0.319 28.293 28.738 -0.210 0.000 0.896 167 Q HN 0.328 nan 8.270 nan 0.000 0.428 168 K N -0.143 120.054 120.400 -0.338 0.000 2.211 168 K HA -0.107 4.213 4.320 -0.001 0.000 0.204 168 K C 1.701 178.197 176.600 -0.174 0.000 1.047 168 K CA 0.642 56.772 56.287 -0.261 0.000 0.935 168 K CB -0.261 32.114 32.500 -0.209 0.000 0.728 168 K HN 0.244 nan 8.250 nan 0.000 0.452 169 L N 1.139 122.181 121.223 -0.301 0.000 2.313 169 L HA -0.025 4.315 4.340 -0.001 0.000 0.214 169 L C 0.267 177.077 176.870 -0.101 0.000 1.119 169 L CA 1.017 55.693 54.840 -0.274 0.000 0.809 169 L CB -0.276 41.468 42.059 -0.526 0.000 0.933 169 L HN -0.051 nan 8.230 nan 0.000 0.449 170 K N -0.068 120.267 120.400 -0.108 0.000 2.484 170 K HA 0.253 4.572 4.320 -0.001 0.000 0.280 170 K C 1.122 177.714 176.600 -0.013 0.000 1.013 170 K CA 0.693 56.945 56.287 -0.059 0.000 1.029 170 K CB -0.206 32.251 32.500 -0.072 0.000 0.902 170 K HN 0.286 nan 8.250 nan 0.000 0.481 171 G N 3.088 111.890 108.800 0.002 0.000 2.179 171 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.257 171 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.257 171 G C 0.469 175.375 174.900 0.010 0.000 1.010 171 G CA 0.380 45.479 45.100 -0.002 0.000 0.736 171 G HN 0.712 nan 8.290 nan 0.000 0.513 172 F N 1.382 121.279 119.950 -0.087 0.000 2.065 172 F HA 0.089 4.615 4.527 -0.001 0.000 0.298 172 F C 1.694 177.450 175.800 -0.074 0.000 1.112 172 F CA 2.405 60.351 58.000 -0.091 0.000 1.212 172 F CB 0.055 38.987 39.000 -0.114 0.000 0.975 172 F HN 0.576 nan 8.300 nan 0.000 0.476 173 K N 0.000 120.389 120.400 -0.018 0.000 2.780 173 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 173 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 173 K CB 0.000 32.501 32.500 0.002 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543