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 2f6j_1_C 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 0.000 176.537 176.600 -0.105 0.000 0.988 8 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 8 K CB 0.000 32.396 32.500 -0.174 0.000 1.064 9 L N 3.959 125.062 121.223 -0.199 0.000 2.344 9 L HA 0.612 4.952 4.340 -0.001 0.000 0.272 9 L C -0.819 175.876 176.870 -0.292 0.000 1.035 9 L CA -0.926 53.863 54.840 -0.085 0.000 0.807 9 L CB 0.868 42.912 42.059 -0.024 0.000 1.237 9 L HN 0.565 nan 8.230 nan 0.000 0.442 10 Y N -0.380 119.918 120.300 -0.004 0.000 2.634 10 Y HA 0.543 5.092 4.550 -0.000 0.000 0.340 10 Y C 0.394 176.235 175.900 -0.099 0.000 1.058 10 Y CA -0.874 57.191 58.100 -0.059 0.000 1.081 10 Y CB 1.363 39.817 38.460 -0.010 0.000 1.295 10 Y HN 0.802 nan 8.280 nan 0.000 0.487 11 C N 0.341 119.594 119.300 -0.078 0.000 0.168 11 C HA -0.259 4.201 4.460 -0.001 0.000 0.017 11 C C 1.814 176.875 174.990 0.118 0.000 0.171 11 C CA -0.272 58.710 59.018 -0.061 0.000 0.499 11 C CB -1.091 26.630 27.740 -0.032 0.000 3.212 11 C HN 0.879 nan 8.230 nan 0.000 1.118 12 I N 1.510 122.261 120.570 0.302 0.000 2.394 12 I HA -0.152 4.017 4.170 -0.001 0.000 0.251 12 I C 2.135 178.344 176.117 0.153 0.000 1.136 12 I CA 2.085 63.526 61.300 0.234 0.000 1.425 12 I CB -0.435 37.699 38.000 0.223 0.000 1.079 12 I HN 0.911 nan 8.210 nan 0.000 0.425 13 C N -0.388 119.008 119.300 0.160 0.000 2.511 13 C HA 0.111 4.571 4.460 -0.001 0.000 0.277 13 C C 1.097 176.158 174.990 0.117 0.000 1.451 13 C CA -0.892 58.209 59.018 0.139 0.000 1.735 13 C CB -1.179 26.667 27.740 0.176 0.000 1.704 13 C HN 0.387 nan 8.230 nan 0.000 0.571 14 K N 2.404 122.867 120.400 0.105 0.000 4.007 14 K HA -0.157 4.163 4.320 -0.001 0.000 0.279 14 K C 0.196 176.859 176.600 0.104 0.000 0.919 14 K CA 1.709 58.044 56.287 0.081 0.000 0.800 14 K CB -2.094 30.440 32.500 0.056 0.000 1.572 14 K HN 0.956 nan 8.250 nan 0.000 0.443 15 T N -2.202 112.444 114.554 0.154 0.000 2.916 15 T HA 0.679 5.029 4.350 -0.001 0.000 0.292 15 T C -2.790 172.054 174.700 0.240 0.000 1.055 15 T CA -2.350 59.857 62.100 0.178 0.000 1.009 15 T CB 2.938 71.933 68.868 0.212 0.000 1.118 15 T HN -0.178 nan 8.240 nan 0.000 0.497 16 P HA 0.159 nan 4.420 nan 0.000 0.270 16 P C -0.889 176.567 177.300 0.261 0.000 1.223 16 P CA -0.471 62.776 63.100 0.245 0.000 0.785 16 P CB 0.096 31.890 31.700 0.156 0.000 0.923 17 Y N 1.776 122.134 120.300 0.097 0.000 2.610 17 Y HA 0.083 4.632 4.550 -0.001 0.000 0.332 17 Y C 0.243 176.145 175.900 0.003 0.000 1.201 17 Y CA 0.587 58.597 58.100 -0.149 0.000 1.465 17 Y CB 0.097 38.295 38.460 -0.437 0.000 1.283 17 Y HN 0.248 nan 8.280 nan 0.000 0.563 18 D N 5.279 125.276 120.400 -0.672 0.000 2.462 18 D HA 0.086 4.726 4.640 -0.001 0.000 0.245 18 D C 0.577 176.447 176.300 -0.716 0.000 1.122 18 D CA -0.365 53.373 54.000 -0.437 0.000 0.864 18 D CB 1.257 41.994 40.800 -0.105 0.000 1.098 18 D HN 0.790 nan 8.370 nan 0.000 0.541 19 E N 1.765 121.622 120.200 -0.572 0.000 2.273 19 E HA -0.191 4.158 4.350 -0.001 0.000 0.198 19 E C 1.418 177.959 176.600 -0.098 0.000 1.002 19 E CA 1.632 57.888 56.400 -0.239 0.000 0.828 19 E CB 0.167 29.887 29.700 0.033 0.000 0.747 19 E HN 0.372 nan 8.360 nan 0.000 0.491 20 S N -1.163 114.481 115.700 -0.093 0.000 2.528 20 S HA 0.099 4.569 4.470 -0.001 0.000 0.219 20 S C 0.645 175.234 174.600 -0.017 0.000 0.985 20 S CA -0.341 57.838 58.200 -0.035 0.000 0.914 20 S CB 0.136 63.311 63.200 -0.040 0.000 0.776 20 S HN -0.094 nan 8.310 nan 0.000 0.526 21 K N 1.461 121.845 120.400 -0.027 0.000 2.098 21 K HA 0.351 4.671 4.320 -0.001 0.000 0.261 21 K C -0.912 175.734 176.600 0.077 0.000 0.987 21 K CA -0.840 55.420 56.287 -0.046 0.000 0.916 21 K CB 0.655 33.015 32.500 -0.232 0.000 1.039 21 K HN 0.311 nan 8.250 nan 0.000 0.455 22 F N 2.503 122.400 119.950 -0.088 0.000 2.424 22 F HA 0.226 4.753 4.527 -0.001 0.000 0.356 22 F C -0.903 174.881 175.800 -0.028 0.000 1.110 22 F CA -0.351 57.653 58.000 0.006 0.000 1.161 22 F CB 0.191 39.184 39.000 -0.012 0.000 1.115 22 F HN 0.311 nan 8.300 nan 0.000 0.507 23 Y N 6.408 126.325 120.300 -0.638 0.000 2.528 23 Y HA 0.635 5.184 4.550 -0.002 0.000 0.335 23 Y C -0.366 175.184 175.900 -0.582 0.000 1.093 23 Y CA -1.038 56.802 58.100 -0.433 0.000 1.134 23 Y CB 1.788 40.194 38.460 -0.091 0.000 1.253 23 Y HN 0.565 nan 8.280 nan 0.000 0.478 24 I N 0.848 121.423 120.570 0.007 0.000 2.619 24 I HA 0.710 4.879 4.170 -0.001 0.000 0.292 24 I C -0.545 175.630 176.117 0.096 0.000 1.100 24 I CA -0.537 60.749 61.300 -0.024 0.000 1.043 24 I CB 1.695 39.496 38.000 -0.332 0.000 1.239 24 I HN 0.737 nan 8.210 nan 0.000 0.420 25 G N 5.434 114.053 108.800 -0.301 0.000 2.371 25 G HA2 0.412 4.371 3.960 -0.001 0.000 0.326 25 G HA3 0.412 4.371 3.960 -0.001 0.000 0.326 25 G C -1.029 173.791 174.900 -0.133 0.000 1.127 25 G CA -0.413 44.238 45.100 -0.749 0.000 0.885 25 G HN 0.714 nan 8.290 nan 0.000 0.477 26 C N 2.471 121.766 119.300 -0.008 0.000 2.394 26 C HA 0.314 4.774 4.460 -0.001 0.000 0.362 26 C C 1.316 176.256 174.990 -0.083 0.000 1.268 26 C CA -0.574 58.465 59.018 0.036 0.000 1.828 26 C CB -0.571 27.202 27.740 0.054 0.000 2.442 26 C HN 0.850 nan 8.230 nan 0.000 0.549 27 D N 2.173 122.528 120.400 -0.075 0.000 2.312 27 D HA -0.053 4.586 4.640 -0.001 0.000 0.211 27 D C 2.007 178.266 176.300 -0.067 0.000 0.964 27 D CA 1.017 54.975 54.000 -0.071 0.000 0.877 27 D CB 0.199 40.971 40.800 -0.046 0.000 0.924 27 D HN 0.546 nan 8.370 nan 0.000 0.515 28 R N 0.132 120.585 120.500 -0.078 0.000 2.057 28 R HA 0.040 4.379 4.340 -0.001 0.000 0.224 28 R C 2.338 178.613 176.300 -0.042 0.000 1.136 28 R CA 1.138 57.200 56.100 -0.063 0.000 0.968 28 R CB -1.086 29.165 30.300 -0.082 0.000 0.863 28 R HN 0.412 nan 8.270 nan 0.000 0.433 29 C N -0.288 118.994 119.300 -0.029 0.000 2.780 29 C HA 0.279 4.738 4.460 -0.001 0.000 0.267 29 C C 0.624 175.605 174.990 -0.015 0.000 1.266 29 C CA -0.424 58.592 59.018 -0.003 0.000 1.709 29 C CB 0.256 28.020 27.740 0.040 0.000 1.975 29 C HN 0.420 nan 8.230 nan 0.000 0.582 30 Q N 1.004 120.773 119.800 -0.051 0.000 2.460 30 Q HA -0.139 4.200 4.340 -0.001 0.000 0.248 30 Q C -0.810 175.103 176.000 -0.145 0.000 0.847 30 Q CA 1.161 56.900 55.803 -0.106 0.000 1.214 30 Q CB -2.144 26.564 28.738 -0.049 0.000 1.523 30 Q HN 0.830 nan 8.270 nan 0.000 0.602 31 N N -0.789 117.856 118.700 -0.091 0.000 2.476 31 N HA 0.493 5.233 4.740 -0.001 0.000 0.276 31 N C -0.220 175.154 175.510 -0.226 0.000 1.204 31 N CA -0.137 52.853 53.050 -0.100 0.000 0.974 31 N CB 0.456 38.877 38.487 -0.111 0.000 1.204 31 N HN 0.031 nan 8.380 nan 0.000 0.543 32 W N 0.434 121.682 121.300 -0.087 0.000 2.606 32 W HA 0.450 5.110 4.660 -0.001 0.000 0.332 32 W C -0.655 175.752 176.519 -0.187 0.000 1.052 32 W CA -0.419 56.934 57.345 0.012 0.000 1.223 32 W CB 0.686 30.156 29.460 0.017 0.000 1.383 32 W HN 0.342 nan 8.180 nan 0.000 0.524 33 Y N -0.176 120.351 120.300 0.379 0.000 2.545 33 Y HA 0.325 4.874 4.550 -0.001 0.000 0.348 33 Y C -0.100 175.796 175.900 -0.006 0.000 1.002 33 Y CA -1.701 56.505 58.100 0.177 0.000 1.039 33 Y CB 1.260 39.810 38.460 0.150 0.000 1.271 33 Y HN 0.328 nan 8.280 nan 0.000 0.467 34 H N 0.447 119.536 119.070 0.031 0.000 2.848 34 H HA 0.125 4.680 4.556 -0.001 0.000 0.317 34 H C 1.162 176.455 175.328 -0.059 0.000 1.046 34 H CA 0.431 56.322 56.048 -0.263 0.000 1.470 34 H CB 1.117 30.744 29.762 -0.225 0.000 1.483 34 H HN 1.044 nan 8.280 nan 0.000 0.548 35 G N 3.332 112.179 108.800 0.078 0.000 2.505 35 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.220 35 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.220 35 G C 1.688 176.686 174.900 0.163 0.000 1.145 35 G CA 0.897 46.130 45.100 0.221 0.000 0.761 35 G HN 0.617 nan 8.290 nan 0.000 0.571 36 R N -0.609 119.971 120.500 0.133 0.000 2.092 36 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 36 R C 2.535 178.883 176.300 0.080 0.000 1.119 36 R CA 1.489 57.633 56.100 0.074 0.000 0.970 36 R CB -0.559 29.751 30.300 0.017 0.000 0.864 36 R HN 0.371 nan 8.270 nan 0.000 0.440 37 C N -0.044 119.329 119.300 0.123 0.000 2.435 37 C HA -0.035 4.425 4.460 -0.001 0.000 0.279 37 C C 2.392 177.453 174.990 0.118 0.000 1.321 37 C CA 0.811 59.912 59.018 0.137 0.000 1.752 37 C CB -0.372 27.497 27.740 0.216 0.000 1.959 37 C HN 0.587 nan 8.230 nan 0.000 0.500 38 V N -1.240 118.746 119.914 0.120 0.000 3.608 38 V HA 0.454 4.574 4.120 -0.001 0.000 0.269 38 V C 1.171 177.315 176.094 0.085 0.000 1.245 38 V CA 0.776 63.133 62.300 0.094 0.000 1.138 38 V CB -1.194 30.694 31.823 0.108 0.000 0.841 38 V HN 0.640 nan 8.190 nan 0.000 0.451 39 G N 1.018 109.863 108.800 0.074 0.000 2.368 39 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.290 39 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.290 39 G C -0.453 174.482 174.900 0.058 0.000 1.098 39 G CA 0.390 45.526 45.100 0.059 0.000 1.073 39 G HN 0.633 nan 8.290 nan 0.000 0.511 40 I N 0.571 121.177 120.570 0.059 0.000 2.548 40 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 40 I C 0.783 176.932 176.117 0.053 0.000 1.103 40 I CA -1.043 60.286 61.300 0.048 0.000 1.049 40 I CB 1.626 39.630 38.000 0.006 0.000 1.232 40 I HN 0.044 nan 8.210 nan 0.000 0.429 41 L N 5.835 127.058 121.223 -0.000 0.000 2.506 41 L HA 0.051 4.390 4.340 -0.001 0.000 0.281 41 L C 1.508 178.283 176.870 -0.158 0.000 1.228 41 L CA 0.186 54.983 54.840 -0.071 0.000 0.850 41 L CB 0.211 42.231 42.059 -0.066 0.000 1.110 41 L HN 0.688 nan 8.230 nan 0.000 0.496 42 Q N 1.181 120.732 119.800 -0.414 0.000 2.170 42 Q HA -0.168 4.171 4.340 -0.001 0.000 0.203 42 Q C 2.149 177.935 176.000 -0.357 0.000 0.976 42 Q CA 1.758 57.058 55.803 -0.840 0.000 0.858 42 Q CB -0.041 28.028 28.738 -1.114 0.000 0.907 42 Q HN 0.935 nan 8.270 nan 0.000 0.433 43 S N 0.542 116.114 115.700 -0.214 0.000 2.362 43 S HA -0.164 4.305 4.470 -0.001 0.000 0.221 43 S C 1.875 176.443 174.600 -0.053 0.000 1.032 43 S CA 0.893 59.029 58.200 -0.108 0.000 0.973 43 S CB -0.259 62.890 63.200 -0.086 0.000 0.849 43 S HN 0.365 nan 8.310 nan 0.000 0.465 44 E N 1.677 121.848 120.200 -0.048 0.000 2.219 44 E HA -0.156 4.193 4.350 -0.001 0.000 0.198 44 E C 1.918 178.528 176.600 0.017 0.000 0.998 44 E CA 1.068 57.462 56.400 -0.010 0.000 0.818 44 E CB -0.390 29.307 29.700 -0.006 0.000 0.741 44 E HN 0.721 nan 8.360 nan 0.000 0.477 45 A N 0.591 123.427 122.820 0.027 0.000 2.021 45 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 45 A C 1.739 179.372 177.584 0.082 0.000 1.163 45 A CA 0.760 52.844 52.037 0.077 0.000 0.676 45 A CB -0.158 18.952 19.000 0.185 0.000 0.818 45 A HN 0.261 nan 8.150 nan 0.000 0.453 46 E N -0.587 119.646 120.200 0.055 0.000 2.204 46 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 46 E C 1.804 178.430 176.600 0.044 0.000 0.989 46 E CA 1.011 57.443 56.400 0.053 0.000 0.824 46 E CB -0.152 29.564 29.700 0.026 0.000 0.756 46 E HN 0.530 nan 8.360 nan 0.000 0.477 47 L N 1.633 122.877 121.223 0.034 0.000 2.049 47 L HA 0.062 4.401 4.340 -0.001 0.000 0.203 47 L C 1.168 178.062 176.870 0.040 0.000 1.074 47 L CA 0.927 55.785 54.840 0.030 0.000 0.749 47 L CB -0.356 41.716 42.059 0.022 0.000 0.907 47 L HN 0.038 nan 8.230 nan 0.000 0.439 48 I N -1.781 118.820 120.570 0.051 0.000 3.045 48 I HA 0.025 4.194 4.170 -0.001 0.000 0.288 48 I C 0.748 176.903 176.117 0.064 0.000 1.238 48 I CA 0.559 61.896 61.300 0.062 0.000 1.396 48 I CB 0.212 38.266 38.000 0.089 0.000 1.355 48 I HN 0.157 nan 8.210 nan 0.000 0.601 49 D N 1.167 121.602 120.400 0.059 0.000 2.479 49 D HA 0.162 4.801 4.640 -0.001 0.000 0.221 49 D C 0.017 176.351 176.300 0.057 0.000 1.104 49 D CA 0.165 54.197 54.000 0.053 0.000 0.849 49 D CB 0.609 41.431 40.800 0.037 0.000 1.072 49 D HN 0.740 nan 8.370 nan 0.000 0.502 50 E N -0.638 119.603 120.200 0.068 0.000 2.356 50 E HA 0.299 4.648 4.350 -0.001 0.000 0.275 50 E C -1.881 174.794 176.600 0.124 0.000 0.904 50 E CA -0.943 55.497 56.400 0.066 0.000 0.757 50 E CB 1.548 31.262 29.700 0.022 0.000 1.232 50 E HN -0.014 nan 8.360 nan 0.000 0.442 51 Y N 2.839 123.119 120.300 -0.034 0.000 2.442 51 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 51 Y C -1.752 174.109 175.900 -0.064 0.000 0.976 51 Y CA -0.699 57.377 58.100 -0.041 0.000 1.040 51 Y CB 1.710 40.149 38.460 -0.036 0.000 1.228 51 Y HN 0.274 nan 8.280 nan 0.000 0.451 52 V N 6.144 125.456 119.914 -1.003 0.000 2.409 52 V HA 0.260 4.379 4.120 -0.001 0.000 0.290 52 V C 0.046 175.454 176.094 -1.142 0.000 1.017 52 V CA -1.154 60.675 62.300 -0.786 0.000 0.841 52 V CB 0.640 32.228 31.823 -0.392 0.000 1.003 52 V HN 1.077 nan 8.190 nan 0.000 0.426 53 C N 4.491 123.241 119.300 -0.916 0.000 2.745 53 C HA 0.306 4.765 4.460 -0.001 0.000 0.387 53 C C -0.499 174.241 174.990 -0.416 0.000 1.312 53 C CA -0.714 57.882 59.018 -0.703 0.000 2.204 53 C CB 0.349 27.580 27.740 -0.848 0.000 2.686 53 C HN 0.685 nan 8.230 nan 0.000 0.705 54 P HA -0.165 nan 4.420 nan 0.000 0.215 54 P C 1.848 179.074 177.300 -0.125 0.000 1.157 54 P CA 1.959 64.965 63.100 -0.157 0.000 0.874 54 P CB -0.091 31.551 31.700 -0.096 0.000 0.790 55 Q N -0.763 118.965 119.800 -0.119 0.000 2.020 55 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 55 Q C 2.049 178.010 176.000 -0.066 0.000 0.982 55 Q CA 2.077 57.847 55.803 -0.054 0.000 0.838 55 Q CB -1.296 27.445 28.738 0.005 0.000 0.899 55 Q HN 0.137 nan 8.270 nan 0.000 0.423 56 C N 0.126 119.365 119.300 -0.100 0.000 2.446 56 C HA -0.092 4.367 4.460 -0.001 0.000 0.277 56 C C 2.617 177.544 174.990 -0.105 0.000 1.275 56 C CA 0.963 59.923 59.018 -0.096 0.000 1.727 56 C CB -0.912 26.755 27.740 -0.122 0.000 2.010 56 C HN 0.649 nan 8.230 nan 0.000 0.486 57 Q N 1.350 121.066 119.800 -0.140 0.000 2.096 57 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 57 Q C 2.362 178.316 176.000 -0.077 0.000 0.982 57 Q CA 2.358 58.090 55.803 -0.120 0.000 0.850 57 Q CB -0.662 27.993 28.738 -0.137 0.000 0.901 57 Q HN 0.599 nan 8.270 nan 0.000 0.422 58 S N -1.477 114.184 115.700 -0.066 0.000 2.370 58 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 58 S C 1.825 176.404 174.600 -0.035 0.000 1.033 58 S CA 1.768 59.942 58.200 -0.043 0.000 1.011 58 S CB -0.534 62.646 63.200 -0.034 0.000 0.852 58 S HN 0.623 nan 8.310 nan 0.000 0.457 59 T N 1.820 116.351 114.554 -0.038 0.000 2.821 59 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 59 T C 1.673 176.355 174.700 -0.029 0.000 1.046 59 T CA 1.389 63.472 62.100 -0.028 0.000 1.139 59 T CB -0.303 68.548 68.868 -0.027 0.000 0.871 59 T HN 0.552 nan 8.240 nan 0.000 0.454 60 E N 0.812 120.988 120.200 -0.040 0.000 2.072 60 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 60 E C 1.996 178.580 176.600 -0.027 0.000 0.985 60 E CA 1.030 57.409 56.400 -0.036 0.000 0.801 60 E CB -0.080 29.590 29.700 -0.050 0.000 0.750 60 E HN 0.425 nan 8.360 nan 0.000 0.452 61 D N 0.919 121.301 120.400 -0.030 0.000 2.144 61 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 61 D C 0.915 177.206 176.300 -0.015 0.000 0.984 61 D CA 0.827 54.813 54.000 -0.023 0.000 0.834 61 D CB -0.249 40.535 40.800 -0.027 0.000 0.955 61 D HN 0.096 nan 8.370 nan 0.000 0.465 65 V N 0.666 120.590 119.914 0.016 0.000 3.541 65 V HA 0.511 4.630 4.120 -0.001 0.000 0.267 65 V C 1.875 177.980 176.094 0.017 0.000 1.213 65 V CA 0.537 62.843 62.300 0.009 0.000 1.149 65 V CB -0.759 31.064 31.823 -0.001 0.000 0.822 65 V HN 0.502 nan 8.190 nan 0.000 0.462 66 L N 0.954 122.188 121.223 0.019 0.000 2.575 66 L HA 0.233 4.572 4.340 -0.001 0.000 0.228 66 L C 1.482 178.367 176.870 0.025 0.000 1.075 66 L CA 0.643 55.496 54.840 0.020 0.000 0.867 66 L CB -0.085 41.982 42.059 0.013 0.000 1.097 66 L HN 0.472 nan 8.230 nan 0.000 0.485 67 T N -1.607 112.963 114.554 0.027 0.000 2.860 67 T HA 0.261 4.610 4.350 -0.001 0.000 0.299 67 T C -2.416 172.311 174.700 0.045 0.000 1.045 67 T CA -1.414 60.704 62.100 0.030 0.000 1.071 67 T CB 0.413 69.297 68.868 0.026 0.000 0.985 67 T HN -0.188 nan 8.240 nan 0.000 0.537 68 P HA 0.193 nan 4.420 nan 0.000 0.266 68 P C -0.436 176.916 177.300 0.087 0.000 1.195 68 P CA -0.280 62.858 63.100 0.063 0.000 0.768 68 P CB 0.295 32.023 31.700 0.048 0.000 0.838 69 L N 2.590 123.892 121.223 0.131 0.000 2.319 69 L HA 0.242 4.582 4.340 -0.001 0.000 0.280 69 L C 1.380 178.371 176.870 0.201 0.000 1.099 69 L CA -0.139 54.808 54.840 0.178 0.000 0.828 69 L CB 0.453 42.660 42.059 0.246 0.000 1.150 69 L HN 0.470 nan 8.230 nan 0.000 0.442 70 T N -1.526 113.123 114.554 0.159 0.000 2.849 70 T HA 0.205 4.554 4.350 -0.001 0.000 0.276 70 T C 0.960 175.765 174.700 0.175 0.000 0.971 70 T CA -0.799 61.374 62.100 0.121 0.000 0.949 70 T CB 1.349 70.250 68.868 0.055 0.000 1.093 70 T HN 0.466 nan 8.240 nan 0.000 0.545 71 E N 0.032 120.292 120.200 0.099 0.000 2.110 71 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 71 E C 1.960 178.624 176.600 0.108 0.000 0.988 71 E CA 0.825 57.282 56.400 0.095 0.000 0.804 71 E CB -0.197 29.523 29.700 0.034 0.000 0.745 71 E HN 0.524 nan 8.360 nan 0.000 0.458 72 K N 1.160 121.590 120.400 0.049 0.000 2.057 72 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 72 K C 1.441 178.022 176.600 -0.030 0.000 1.050 72 K CA 0.991 57.275 56.287 -0.005 0.000 0.935 72 K CB -0.142 32.329 32.500 -0.049 0.000 0.715 72 K HN 0.028 nan 8.250 nan 0.000 0.439 73 D N -0.401 120.000 120.400 0.003 0.000 2.117 73 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 73 D C 1.891 178.239 176.300 0.080 0.000 0.987 73 D CA 1.083 55.081 54.000 -0.003 0.000 0.829 73 D CB -0.311 40.556 40.800 0.111 0.000 0.961 73 D HN 0.226 nan 8.370 nan 0.000 0.460 74 Y N 1.508 121.843 120.300 0.058 0.000 2.352 74 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 74 Y C 2.279 178.215 175.900 0.060 0.000 1.136 74 Y CA 1.022 59.164 58.100 0.070 0.000 1.227 74 Y CB 0.027 38.529 38.460 0.070 0.000 0.991 74 Y HN 0.056 nan 8.280 nan 0.000 0.545 75 E N -1.142 119.148 120.200 0.150 0.000 2.150 75 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 75 E C 2.453 179.090 176.600 0.063 0.000 0.985 75 E CA 0.860 57.315 56.400 0.092 0.000 0.814 75 E CB -0.367 29.360 29.700 0.045 0.000 0.752 75 E HN 0.544 nan 8.360 nan 0.000 0.466 76 G N 1.146 109.964 108.800 0.031 0.000 2.403 76 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.216 76 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.216 76 G C 1.580 176.613 174.900 0.223 0.000 1.154 76 G CA 0.173 45.332 45.100 0.098 0.000 0.784 76 G HN 0.065 nan 8.290 nan 0.000 0.538 77 L N -0.000 121.255 121.223 0.054 0.000 2.046 77 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 77 L C 2.953 179.812 176.870 -0.018 0.000 1.077 77 L CA 1.309 55.981 54.840 -0.280 0.000 0.747 77 L CB -0.321 41.382 42.059 -0.593 0.000 0.896 77 L HN 0.196 nan 8.230 nan 0.000 0.432 78 K N -0.227 120.218 120.400 0.074 0.000 2.057 78 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 78 K C 2.231 178.916 176.600 0.141 0.000 1.050 78 K CA 1.137 57.506 56.287 0.136 0.000 0.935 78 K CB -0.186 32.398 32.500 0.141 0.000 0.715 78 K HN 0.185 nan 8.250 nan 0.000 0.439 79 R N 1.122 121.698 120.500 0.127 0.000 2.073 79 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 79 R C 2.122 178.527 176.300 0.176 0.000 1.134 79 R CA 1.368 57.548 56.100 0.134 0.000 0.952 79 R CB -0.219 30.146 30.300 0.108 0.000 0.850 79 R HN -0.027 nan 8.270 nan 0.000 0.433 80 V N 1.367 121.399 119.914 0.198 0.000 2.270 80 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 80 V C 2.325 178.615 176.094 0.326 0.000 1.043 80 V CA 1.631 64.090 62.300 0.265 0.000 1.014 80 V CB -0.632 31.345 31.823 0.256 0.000 0.645 80 V HN 0.356 nan 8.190 nan 0.000 0.447 81 L N 0.290 121.709 121.223 0.327 0.000 2.043 81 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 81 L C 2.557 179.559 176.870 0.220 0.000 1.075 81 L CA 1.992 57.010 54.840 0.297 0.000 0.752 81 L CB -0.696 41.543 42.059 0.300 0.000 0.891 81 L HN 0.172 nan 8.230 nan 0.000 0.432 82 R N -0.809 119.810 120.500 0.198 0.000 2.120 82 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 82 R C 2.437 178.848 176.300 0.185 0.000 1.123 82 R CA 1.364 57.563 56.100 0.166 0.000 0.975 82 R CB -0.380 30.005 30.300 0.142 0.000 0.866 82 R HN 0.694 nan 8.270 nan 0.000 0.446 83 S N 0.413 116.257 115.700 0.239 0.000 2.402 83 S HA -0.047 4.422 4.470 -0.001 0.000 0.229 83 S C 1.986 176.767 174.600 0.302 0.000 1.021 83 S CA 0.571 58.949 58.200 0.296 0.000 0.974 83 S CB -0.121 63.320 63.200 0.401 0.000 0.800 83 S HN 0.112 nan 8.310 nan 0.000 0.484 84 L N 1.587 122.994 121.223 0.306 0.000 2.044 84 L HA 0.011 4.351 4.340 -0.001 0.000 0.205 84 L C 2.876 179.844 176.870 0.162 0.000 1.075 84 L CA 1.734 56.714 54.840 0.232 0.000 0.747 84 L CB -1.591 40.597 42.059 0.214 0.000 0.903 84 L HN 0.487 nan 8.230 nan 0.000 0.435 85 Q N -0.737 119.153 119.800 0.150 0.000 2.226 85 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 85 Q C 1.981 178.057 176.000 0.127 0.000 0.975 85 Q CA 1.492 57.372 55.803 0.127 0.000 0.866 85 Q CB -0.090 28.715 28.738 0.111 0.000 0.915 85 Q HN 0.505 nan 8.270 nan 0.000 0.440 86 A N -0.073 122.822 122.820 0.126 0.000 2.218 86 A HA -0.043 4.276 4.320 -0.001 0.000 0.209 86 A C 0.524 178.150 177.584 0.071 0.000 1.168 86 A CA -0.191 51.903 52.037 0.095 0.000 0.804 86 A CB -0.139 18.913 19.000 0.087 0.000 0.834 86 A HN 0.266 nan 8.150 nan 0.000 0.482 87 H N 1.722 120.769 119.070 -0.037 0.000 2.815 87 H HA 0.164 4.719 4.556 -0.001 0.000 0.350 87 H C 0.133 175.448 175.328 -0.022 0.000 1.080 87 H CA 0.531 56.497 56.048 -0.137 0.000 1.433 87 H CB 0.550 30.121 29.762 -0.318 0.000 1.432 87 H HN 0.279 nan 8.280 nan 0.000 0.592 91 W N 1.731 123.040 121.300 0.014 0.000 2.308 91 W HA -0.111 4.548 4.660 -0.001 0.000 0.301 91 W C -1.264 175.174 176.519 -0.135 0.000 1.220 91 W CA 2.127 59.447 57.345 -0.043 0.000 1.240 91 W CB -2.112 27.322 29.460 -0.042 0.000 1.142 91 W HN 0.409 nan 8.180 nan 0.000 0.521 92 P HA -0.056 nan 4.420 nan 0.000 0.241 92 P C 0.473 177.207 177.300 -0.944 0.000 1.191 92 P CA 0.876 63.245 63.100 -1.218 0.000 0.771 92 P CB -0.570 30.115 31.700 -1.691 0.000 0.929 93 F N -1.442 118.393 119.950 -0.192 0.000 2.683 93 F HA 0.301 4.827 4.527 -0.001 0.000 0.306 93 F C 2.007 177.746 175.800 -0.101 0.000 1.102 93 F CA -0.296 57.615 58.000 -0.149 0.000 1.244 93 F CB -0.651 38.255 39.000 -0.156 0.000 1.029 93 F HN -0.285 nan 8.300 nan 0.000 0.545 94 L N -0.622 120.628 121.223 0.045 0.000 2.141 94 L HA -0.015 4.324 4.340 -0.001 0.000 0.209 94 L C 0.773 177.657 176.870 0.025 0.000 1.094 94 L CA 1.290 56.161 54.840 0.052 0.000 0.763 94 L CB -0.132 41.968 42.059 0.068 0.000 0.908 94 L HN 0.026 nan 8.230 nan 0.000 0.437 95 E N -1.409 118.791 120.200 0.001 0.000 2.392 95 E HA 0.412 4.762 4.350 -0.001 0.000 0.269 95 E C -2.359 174.215 176.600 -0.043 0.000 0.924 95 E CA -2.243 54.149 56.400 -0.014 0.000 0.784 95 E CB 1.255 30.951 29.700 -0.007 0.000 1.292 95 E HN -0.227 nan 8.360 nan 0.000 0.447 96 P HA 0.036 nan 4.420 nan 0.000 0.270 96 P C -0.359 176.881 177.300 -0.100 0.000 1.223 96 P CA -0.272 62.800 63.100 -0.047 0.000 0.785 96 P CB 0.439 32.142 31.700 0.005 0.000 0.923 97 V N 2.717 122.502 119.914 -0.215 0.000 2.521 97 V HA 0.001 4.120 4.120 -0.001 0.000 0.286 97 V C 0.780 176.826 176.094 -0.080 0.000 1.034 97 V CA 0.107 62.187 62.300 -0.368 0.000 1.045 97 V CB 0.200 31.375 31.823 -1.079 0.000 0.974 97 V HN 0.582 nan 8.190 nan 0.000 0.480 98 D N 7.099 127.458 120.400 -0.068 0.000 2.417 98 D HA 0.099 4.738 4.640 -0.001 0.000 0.250 98 D C -1.542 174.802 176.300 0.074 0.000 1.166 98 D CA -1.519 52.486 54.000 0.009 0.000 0.881 98 D CB 1.992 42.785 40.800 -0.012 0.000 1.164 98 D HN 0.244 nan 8.370 nan 0.000 0.467 99 P HA -0.176 nan 4.420 nan 0.000 0.217 99 P C 1.195 178.551 177.300 0.094 0.000 1.148 99 P CA 0.897 64.085 63.100 0.146 0.000 0.834 99 P CB 0.203 31.883 31.700 -0.033 0.000 0.783 100 N N -0.498 118.228 118.700 0.044 0.000 2.207 100 N HA -0.131 4.608 4.740 -0.001 0.000 0.182 100 N C 1.104 176.635 175.510 0.035 0.000 1.020 100 N CA 1.275 54.345 53.050 0.034 0.000 0.858 100 N CB -0.430 38.068 38.487 0.018 0.000 0.991 100 N HN -0.050 nan 8.380 nan 0.000 0.427 101 D N 0.514 120.926 120.400 0.019 0.000 2.149 101 D HA -0.048 4.591 4.640 -0.001 0.000 0.198 101 D C 0.186 176.498 176.300 0.020 0.000 0.990 101 D CA 1.113 55.118 54.000 0.009 0.000 0.839 101 D CB -0.067 40.718 40.800 -0.025 0.000 0.948 101 D HN 0.401 nan 8.370 nan 0.000 0.460 102 A N -0.398 122.438 122.820 0.025 0.000 3.007 102 A HA 0.429 4.749 4.320 -0.001 0.000 0.314 102 A C -2.065 175.594 177.584 0.126 0.000 1.153 102 A CA -0.972 51.108 52.037 0.072 0.000 0.780 102 A CB 1.165 20.177 19.000 0.021 0.000 1.258 102 A HN -0.183 nan 8.150 nan 0.000 0.460 103 P HA -0.197 nan 4.420 nan 0.000 0.217 103 P C 1.054 178.451 177.300 0.160 0.000 1.148 103 P CA 1.803 64.984 63.100 0.136 0.000 0.828 103 P CB 0.244 31.999 31.700 0.093 0.000 0.783 104 D N -2.089 118.408 120.400 0.161 0.000 2.323 104 D HA -0.168 4.471 4.640 -0.001 0.000 0.209 104 D C 1.852 178.242 176.300 0.150 0.000 0.973 104 D CA 0.352 54.447 54.000 0.158 0.000 0.874 104 D CB -1.069 39.829 40.800 0.162 0.000 0.930 104 D HN 0.182 nan 8.370 nan 0.000 0.521 105 Y N 1.237 121.512 120.300 -0.041 0.000 2.053 105 Y HA -0.296 4.254 4.550 -0.001 0.000 0.277 105 Y C 1.557 177.271 175.900 -0.310 0.000 1.159 105 Y CA 1.854 59.737 58.100 -0.362 0.000 1.125 105 Y CB -0.642 37.409 38.460 -0.681 0.000 0.969 105 Y HN -0.140 nan 8.280 nan 0.000 0.492 106 Y N -0.172 120.205 120.300 0.128 0.000 2.632 106 Y HA 0.031 4.580 4.550 -0.001 0.000 0.301 106 Y C 2.262 178.159 175.900 -0.004 0.000 1.172 106 Y CA 0.731 58.867 58.100 0.061 0.000 1.328 106 Y CB -0.611 37.899 38.460 0.083 0.000 1.016 106 Y HN 0.234 nan 8.280 nan 0.000 0.529 107 G N -0.804 108.048 108.800 0.088 0.000 2.510 107 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.212 107 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.212 107 G C 1.538 176.452 174.900 0.025 0.000 1.151 107 G CA 0.958 46.097 45.100 0.066 0.000 0.817 107 G HN 0.330 nan 8.290 nan 0.000 0.534 108 V N -1.344 118.562 119.914 -0.013 0.000 2.672 108 V HA 0.349 4.469 4.120 -0.001 0.000 0.242 108 V C 1.048 177.100 176.094 -0.070 0.000 1.059 108 V CA -0.137 62.180 62.300 0.028 0.000 1.081 108 V CB -0.287 31.620 31.823 0.141 0.000 0.752 108 V HN 0.021 nan 8.190 nan 0.000 0.472 109 I N 2.690 123.094 120.570 -0.276 0.000 2.347 109 I HA 0.292 4.461 4.170 -0.001 0.000 0.294 109 I C 1.129 177.137 176.117 -0.182 0.000 1.090 109 I CA 0.062 61.156 61.300 -0.343 0.000 1.314 109 I CB 0.947 38.511 38.000 -0.727 0.000 1.423 109 I HN 0.296 nan 8.210 nan 0.000 0.503 110 K N 4.061 124.377 120.400 -0.141 0.000 2.296 110 K HA 0.001 4.320 4.320 -0.001 0.000 0.200 110 K C 0.537 177.110 176.600 -0.045 0.000 1.048 110 K CA 0.652 56.896 56.287 -0.072 0.000 0.966 110 K CB 0.341 32.792 32.500 -0.082 0.000 0.754 110 K HN 0.522 nan 8.250 nan 0.000 0.466 111 E N 1.315 121.472 120.200 -0.071 0.000 3.374 111 E HA 0.145 4.495 4.350 -0.001 0.000 0.223 111 E C -2.456 174.120 176.600 -0.040 0.000 1.210 111 E CA -1.794 54.579 56.400 -0.045 0.000 0.987 111 E CB 1.013 30.675 29.700 -0.064 0.000 1.322 111 E HN -0.040 nan 8.360 nan 0.000 0.404 115 L N 0.355 121.537 121.223 -0.068 0.000 2.141 115 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 115 L C 2.737 179.598 176.870 -0.015 0.000 1.094 115 L CA 1.810 56.617 54.840 -0.055 0.000 0.763 115 L CB -0.539 41.515 42.059 -0.008 0.000 0.908 115 L HN 0.620 nan 8.230 nan 0.000 0.437 116 A N -0.577 122.238 122.820 -0.008 0.000 1.929 116 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 116 A C 1.552 179.130 177.584 -0.010 0.000 1.176 116 A CA 1.125 53.164 52.037 0.004 0.000 0.628 116 A CB -0.592 18.409 19.000 0.003 0.000 0.816 116 A HN 0.329 nan 8.150 nan 0.000 0.444 120 E N 1.323 121.551 120.200 0.047 0.000 2.077 120 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 120 E C 2.011 178.622 176.600 0.018 0.000 0.989 120 E CA 1.199 57.612 56.400 0.022 0.000 0.800 120 E CB 0.135 29.822 29.700 -0.021 0.000 0.746 120 E HN 0.121 nan 8.360 nan 0.000 0.452 121 R N -0.057 120.418 120.500 -0.041 0.000 2.091 121 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 121 R C 2.464 178.821 176.300 0.094 0.000 1.136 121 R CA 1.453 57.471 56.100 -0.136 0.000 0.959 121 R CB -0.335 29.682 30.300 -0.471 0.000 0.856 121 R HN 0.129 nan 8.270 nan 0.000 0.437 122 V N 0.839 120.928 119.914 0.291 0.000 2.295 122 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 122 V C 2.339 178.669 176.094 0.394 0.000 1.049 122 V CA 1.905 64.493 62.300 0.480 0.000 1.024 122 V CB -0.466 31.610 31.823 0.421 0.000 0.648 122 V HN 0.268 nan 8.190 nan 0.000 0.447 123 Q N 0.160 120.097 119.800 0.228 0.000 2.170 123 Q HA -0.146 4.193 4.340 -0.001 0.000 0.203 123 Q C 2.114 178.175 176.000 0.102 0.000 0.976 123 Q CA 1.548 57.441 55.803 0.149 0.000 0.858 123 Q CB -0.188 28.610 28.738 0.100 0.000 0.907 123 Q HN 0.380 nan 8.270 nan 0.000 0.433 124 R N 0.079 120.639 120.500 0.099 0.000 2.310 124 R HA 0.148 4.488 4.340 -0.001 0.000 0.202 124 R C -0.039 176.301 176.300 0.066 0.000 0.933 124 R CA 0.088 56.226 56.100 0.065 0.000 1.054 124 R CB 0.216 30.549 30.300 0.056 0.000 0.985 124 R HN 0.173 nan 8.270 nan 0.000 0.489 125 R N -0.437 120.128 120.500 0.108 0.000 3.641 125 R HA -0.245 4.094 4.340 -0.001 0.000 0.286 125 R C 0.629 177.028 176.300 0.164 0.000 1.153 125 R CA 0.719 56.843 56.100 0.040 0.000 0.775 125 R CB -2.822 27.351 30.300 -0.212 0.000 1.215 125 R HN 0.416 nan 8.270 nan 0.000 0.474 126 Y N 0.011 120.313 120.300 0.004 0.000 2.293 126 Y HA -0.123 4.426 4.550 -0.001 0.000 0.291 126 Y C 0.605 176.449 175.900 -0.093 0.000 1.137 126 Y CA 1.308 59.326 58.100 -0.138 0.000 1.202 126 Y CB 0.131 38.388 38.460 -0.338 0.000 0.990 126 Y HN 0.162 nan 8.280 nan 0.000 0.537 127 Y N 1.618 122.143 120.300 0.374 0.000 2.359 127 Y HA 0.166 4.715 4.550 -0.001 0.000 0.330 127 Y C 1.177 177.188 175.900 0.186 0.000 1.143 127 Y CA -0.272 57.967 58.100 0.232 0.000 1.318 127 Y CB 0.724 39.333 38.460 0.249 0.000 1.234 127 Y HN 0.150 nan 8.280 nan 0.000 0.522 128 E N 1.367 121.705 120.200 0.230 0.000 2.485 128 E HA 0.159 4.508 4.350 -0.001 0.000 0.213 128 E C -0.502 176.181 176.600 0.139 0.000 0.923 128 E CA 0.134 56.628 56.400 0.157 0.000 1.054 128 E CB 0.679 30.411 29.700 0.053 0.000 1.077 128 E HN 0.518 nan 8.360 nan 0.000 0.509 129 K N 0.733 121.215 120.400 0.137 0.000 2.498 129 K HA 0.208 4.528 4.320 -0.001 0.000 0.254 129 K C -0.025 176.609 176.600 0.057 0.000 0.933 129 K CA -0.498 55.840 56.287 0.085 0.000 0.806 129 K CB 2.526 35.065 32.500 0.064 0.000 1.301 129 K HN -0.146 nan 8.250 nan 0.000 0.432 130 L N 1.865 123.092 121.223 0.005 0.000 2.081 130 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 130 L C 2.147 179.004 176.870 -0.022 0.000 1.080 130 L CA 2.236 57.029 54.840 -0.077 0.000 0.754 130 L CB -0.597 41.401 42.059 -0.103 0.000 0.893 130 L HN 0.934 nan 8.230 nan 0.000 0.433 131 T N -1.056 113.505 114.554 0.011 0.000 2.759 131 T HA -0.222 4.127 4.350 -0.001 0.000 0.269 131 T C 1.671 176.395 174.700 0.040 0.000 1.042 131 T CA 1.890 64.005 62.100 0.025 0.000 1.140 131 T CB -0.222 68.662 68.868 0.027 0.000 0.864 131 T HN 0.638 nan 8.240 nan 0.000 0.455 132 E N -0.474 119.773 120.200 0.078 0.000 2.106 132 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 132 E C 1.806 178.430 176.600 0.041 0.000 0.984 132 E CA 1.061 57.553 56.400 0.154 0.000 0.806 132 E CB -0.275 29.622 29.700 0.328 0.000 0.750 132 E HN 0.630 nan 8.360 nan 0.000 0.458 133 F N 1.243 120.946 119.950 -0.412 0.000 2.163 133 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 133 F C 2.057 177.652 175.800 -0.342 0.000 1.094 133 F CA 0.876 58.402 58.000 -0.790 0.000 1.290 133 F CB -0.015 38.459 39.000 -0.876 0.000 1.017 133 F HN -0.227 nan 8.300 nan 0.000 0.483 134 V N 0.647 120.567 119.914 0.010 0.000 2.427 134 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 134 V C 2.737 178.778 176.094 -0.088 0.000 1.051 134 V CA 1.592 63.931 62.300 0.065 0.000 1.048 134 V CB -1.508 30.398 31.823 0.139 0.000 0.666 134 V HN 0.481 nan 8.190 nan 0.000 0.456 135 A N -0.508 122.265 122.820 -0.079 0.000 1.902 135 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 135 A C 1.298 178.782 177.584 -0.168 0.000 1.181 135 A CA 1.357 53.346 52.037 -0.081 0.000 0.623 135 A CB -0.457 18.534 19.000 -0.015 0.000 0.818 135 A HN 0.520 nan 8.150 nan 0.000 0.443 139 K N 1.567 121.765 120.400 -0.336 0.000 2.057 139 K HA 0.207 4.526 4.320 -0.001 0.000 0.206 139 K C 1.995 178.398 176.600 -0.328 0.000 1.050 139 K CA 1.236 57.365 56.287 -0.263 0.000 0.935 139 K CB -0.214 32.154 32.500 -0.219 0.000 0.715 139 K HN 0.356 nan 8.250 nan 0.000 0.439 140 I N 0.249 120.491 120.570 -0.548 0.000 2.163 140 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 140 I C 1.734 177.507 176.117 -0.574 0.000 1.085 140 I CA 1.275 62.201 61.300 -0.622 0.000 1.347 140 I CB -0.323 37.106 38.000 -0.952 0.000 1.044 140 I HN 0.099 nan 8.210 nan 0.000 0.408 141 F N 0.937 120.616 119.950 -0.452 0.000 2.113 141 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 141 F C 2.342 177.989 175.800 -0.255 0.000 1.103 141 F CA 1.004 58.758 58.000 -0.411 0.000 1.248 141 F CB -1.247 37.543 39.000 -0.350 0.000 0.999 141 F HN 0.084 nan 8.300 nan 0.000 0.475 142 D N 0.040 120.425 120.400 -0.025 0.000 2.117 142 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 142 D C 1.930 178.230 176.300 0.000 0.000 0.987 142 D CA 1.035 55.021 54.000 -0.024 0.000 0.829 142 D CB -0.517 40.255 40.800 -0.047 0.000 0.961 142 D HN 0.168 nan 8.370 nan 0.000 0.460 143 N N 0.210 118.889 118.700 -0.035 0.000 2.120 143 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 143 N C 1.972 177.561 175.510 0.132 0.000 1.024 143 N CA 0.537 53.596 53.050 0.016 0.000 0.852 143 N CB -0.822 37.651 38.487 -0.024 0.000 1.003 143 N HN 0.243 nan 8.380 nan 0.000 0.424 144 C N 1.606 120.979 119.300 0.121 0.000 2.432 144 C HA 0.025 4.484 4.460 -0.001 0.000 0.277 144 C C 2.567 177.652 174.990 0.158 0.000 1.249 144 C CA 0.641 59.791 59.018 0.219 0.000 1.725 144 C CB -0.821 27.098 27.740 0.298 0.000 2.028 144 C HN 0.398 nan 8.230 nan 0.000 0.477 145 R N -1.527 118.966 120.500 -0.011 0.000 2.189 145 R HA -0.099 4.241 4.340 -0.001 0.000 0.223 145 R C 2.074 178.487 176.300 0.189 0.000 1.092 145 R CA 1.652 57.665 56.100 -0.145 0.000 0.989 145 R CB -0.468 29.597 30.300 -0.392 0.000 0.876 145 R HN 0.773 nan 8.270 nan 0.000 0.457 146 Y N -0.518 119.823 120.300 0.067 0.000 2.269 146 Y HA -0.196 4.353 4.550 -0.001 0.000 0.294 146 Y C 1.995 177.950 175.900 0.091 0.000 1.120 146 Y CA 1.105 59.247 58.100 0.070 0.000 1.159 146 Y CB -0.207 38.262 38.460 0.015 0.000 1.024 146 Y HN -0.015 nan 8.280 nan 0.000 0.532 147 Y N 1.028 121.347 120.300 0.030 0.000 2.286 147 Y HA 0.063 4.612 4.550 -0.001 0.000 0.293 147 Y C -0.021 175.862 175.900 -0.028 0.000 1.124 147 Y CA 0.924 58.986 58.100 -0.063 0.000 1.178 147 Y CB -0.298 38.141 38.460 -0.034 0.000 1.010 147 Y HN 0.077 nan 8.280 nan 0.000 0.536 148 N N 1.730 120.480 118.700 0.084 0.000 2.466 148 N HA 0.261 5.000 4.740 -0.001 0.000 0.294 148 N C -2.796 172.799 175.510 0.142 0.000 1.129 148 N CA -1.918 51.175 53.050 0.071 0.000 0.931 148 N CB 0.672 39.312 38.487 0.255 0.000 1.193 148 N HN -0.023 nan 8.380 nan 0.000 0.500 149 P HA 0.036 nan 4.420 nan 0.000 0.275 149 P C 0.194 177.406 177.300 -0.148 0.000 1.228 149 P CA -0.220 62.856 63.100 -0.039 0.000 0.786 149 P CB 0.974 32.639 31.700 -0.059 0.000 0.927 150 S N 1.034 116.442 115.700 -0.486 0.000 2.465 150 S HA -0.223 4.246 4.470 -0.001 0.000 0.241 150 S C 0.958 175.232 174.600 -0.543 0.000 1.000 150 S CA 1.610 59.134 58.200 -1.126 0.000 0.964 150 S CB -1.178 61.543 63.200 -0.798 0.000 0.763 150 S HN 0.620 nan 8.310 nan 0.000 0.512 151 D N 0.647 120.907 120.400 -0.235 0.000 2.349 151 D HA 0.217 4.857 4.640 -0.001 0.000 0.214 151 D C 0.687 176.984 176.300 -0.004 0.000 1.063 151 D CA -0.006 53.935 54.000 -0.098 0.000 0.847 151 D CB -0.041 40.716 40.800 -0.071 0.000 0.933 151 D HN 0.299 nan 8.370 nan 0.000 0.513 152 S N 0.240 115.973 115.700 0.055 0.000 2.580 152 S HA 0.207 4.677 4.470 -0.001 0.000 0.274 152 S C -1.615 173.086 174.600 0.168 0.000 1.329 152 S CA -1.335 56.959 58.200 0.158 0.000 1.036 152 S CB 1.195 64.568 63.200 0.288 0.000 0.919 152 S HN -0.173 nan 8.310 nan 0.000 0.515 153 P HA 0.016 nan 4.420 nan 0.000 0.220 153 P C 0.647 177.947 177.300 0.000 0.000 1.148 153 P CA 0.925 64.024 63.100 -0.002 0.000 0.803 153 P CB 0.018 31.653 31.700 -0.109 0.000 0.782 154 F N -2.193 117.832 119.950 0.124 0.000 2.113 154 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 154 F C 2.414 178.318 175.800 0.172 0.000 1.103 154 F CA 1.314 59.346 58.000 0.054 0.000 1.248 154 F CB -1.503 37.525 39.000 0.046 0.000 0.999 154 F HN -0.102 nan 8.300 nan 0.000 0.475 155 Y N 1.019 121.488 120.300 0.282 0.000 2.165 155 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 155 Y C 2.475 178.456 175.900 0.136 0.000 1.155 155 Y CA 1.622 59.839 58.100 0.194 0.000 1.164 155 Y CB -0.434 38.105 38.460 0.133 0.000 0.978 155 Y HN -0.005 nan 8.280 nan 0.000 0.513 156 Q N -0.964 119.050 119.800 0.357 0.000 2.119 156 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 156 Q C 2.578 178.660 176.000 0.136 0.000 0.972 156 Q CA 1.478 57.417 55.803 0.227 0.000 0.847 156 Q CB -1.125 27.710 28.738 0.162 0.000 0.903 156 Q HN 0.544 nan 8.270 nan 0.000 0.433 157 C N 0.447 119.836 119.300 0.148 0.000 2.413 157 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 157 C C 2.804 177.878 174.990 0.139 0.000 1.265 157 C CA 0.769 59.873 59.018 0.143 0.000 1.752 157 C CB -1.146 26.652 27.740 0.096 0.000 1.998 157 C HN 0.587 nan 8.230 nan 0.000 0.489 158 A N 0.337 123.248 122.820 0.152 0.000 1.898 158 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 158 A C 2.124 179.501 177.584 -0.344 0.000 1.181 158 A CA 1.489 53.469 52.037 -0.094 0.000 0.620 158 A CB -0.444 18.511 19.000 -0.074 0.000 0.819 158 A HN 0.595 nan 8.150 nan 0.000 0.442 159 E N -0.008 120.080 120.200 -0.186 0.000 2.058 159 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 159 E C 2.245 178.744 176.600 -0.167 0.000 0.997 159 E CA 1.496 57.800 56.400 -0.160 0.000 0.801 159 E CB -0.708 28.996 29.700 0.006 0.000 0.746 159 E HN 0.391 nan 8.360 nan 0.000 0.450 160 V N 1.733 121.592 119.914 -0.091 0.000 2.295 160 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 160 V C 2.626 178.630 176.094 -0.151 0.000 1.049 160 V CA 1.458 63.727 62.300 -0.053 0.000 1.024 160 V CB -0.565 31.274 31.823 0.027 0.000 0.648 160 V HN 0.187 nan 8.190 nan 0.000 0.447 161 L N -0.189 120.852 121.223 -0.304 0.000 2.046 161 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 161 L C 2.625 179.240 176.870 -0.423 0.000 1.077 161 L CA 2.085 56.691 54.840 -0.391 0.000 0.747 161 L CB -0.464 41.430 42.059 -0.276 0.000 0.896 161 L HN 0.456 nan 8.230 nan 0.000 0.432 162 E N -0.715 118.920 120.200 -0.942 0.000 2.106 162 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 162 E C 2.303 178.810 176.600 -0.155 0.000 0.984 162 E CA 1.252 57.158 56.400 -0.824 0.000 0.806 162 E CB 0.050 29.155 29.700 -0.993 0.000 0.750 162 E HN 0.273 nan 8.360 nan 0.000 0.458 163 S N -0.655 114.972 115.700 -0.121 0.000 2.356 163 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 163 S C 1.650 176.296 174.600 0.078 0.000 1.032 163 S CA 1.185 59.381 58.200 -0.007 0.000 1.005 163 S CB -0.499 62.707 63.200 0.010 0.000 0.867 163 S HN 0.501 nan 8.310 nan 0.000 0.449 164 F N 1.125 121.065 119.950 -0.016 0.000 2.134 164 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 164 F C 1.803 177.671 175.800 0.114 0.000 1.097 164 F CA 1.768 59.807 58.000 0.064 0.000 1.264 164 F CB -0.580 38.466 39.000 0.077 0.000 1.001 164 F HN 0.367 nan 8.300 nan 0.000 0.479 165 F N 0.438 120.484 119.950 0.161 0.000 2.102 165 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 165 F C 2.161 177.965 175.800 0.007 0.000 1.105 165 F CA 1.821 59.894 58.000 0.122 0.000 1.239 165 F CB -1.032 38.092 39.000 0.208 0.000 0.991 165 F HN -0.165 nan 8.300 nan 0.000 0.474 166 V N 0.435 120.291 119.914 -0.096 0.000 2.332 166 V HA -0.350 3.769 4.120 -0.001 0.000 0.248 166 V C 2.402 178.357 176.094 -0.232 0.000 1.055 166 V CA 2.257 64.427 62.300 -0.217 0.000 1.038 166 V CB -0.905 30.876 31.823 -0.071 0.000 0.651 166 V HN 0.415 nan 8.190 nan 0.000 0.450 167 Q N 0.223 119.910 119.800 -0.188 0.000 2.079 167 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 167 Q C 2.202 178.061 176.000 -0.234 0.000 0.974 167 Q CA 1.627 57.314 55.803 -0.192 0.000 0.840 167 Q CB -0.280 28.342 28.738 -0.194 0.000 0.898 167 Q HN 0.363 nan 8.270 nan 0.000 0.430 168 K N -0.002 120.211 120.400 -0.311 0.000 2.209 168 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 168 K C 1.853 178.344 176.600 -0.182 0.000 1.048 168 K CA 0.817 56.955 56.287 -0.248 0.000 0.940 168 K CB -0.185 32.190 32.500 -0.208 0.000 0.729 168 K HN 0.349 nan 8.250 nan 0.000 0.451 169 L N 0.539 121.577 121.223 -0.307 0.000 2.395 169 L HA -0.045 4.294 4.340 -0.001 0.000 0.218 169 L C 0.305 177.111 176.870 -0.107 0.000 1.130 169 L CA 0.189 54.866 54.840 -0.271 0.000 0.826 169 L CB -0.072 41.687 42.059 -0.502 0.000 0.941 169 L HN -0.122 nan 8.230 nan 0.000 0.451 170 K N 0.812 121.144 120.400 -0.113 0.000 2.453 170 K HA 0.141 4.460 4.320 -0.001 0.000 0.280 170 K C 0.959 177.545 176.600 -0.024 0.000 1.045 170 K CA 0.835 57.083 56.287 -0.066 0.000 1.059 170 K CB -0.219 32.236 32.500 -0.075 0.000 0.901 170 K HN 0.259 nan 8.250 nan 0.000 0.475 171 G N 3.338 112.134 108.800 -0.006 0.000 2.198 171 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 171 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 171 G C 0.650 175.554 174.900 0.006 0.000 1.025 171 G CA 0.369 45.464 45.100 -0.008 0.000 0.769 171 G HN 0.623 nan 8.290 nan 0.000 0.507 172 F N 1.232 121.123 119.950 -0.099 0.000 2.065 172 F HA 0.071 4.597 4.527 -0.001 0.000 0.298 172 F C 1.705 177.453 175.800 -0.087 0.000 1.112 172 F CA 2.316 60.253 58.000 -0.105 0.000 1.212 172 F CB 0.046 38.967 39.000 -0.132 0.000 0.975 172 F HN 0.557 nan 8.300 nan 0.000 0.476 173 K N 0.000 120.312 120.400 -0.148 0.000 2.780 173 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 173 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 173 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543