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 2a8g_1_B DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.630 176.600 0.050 0.000 0.988 3 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3 K CB 0.000 32.526 32.500 0.043 0.000 1.064 4 c N 3.577 122.210 118.600 0.055 0.000 2.265 4 c HA 0.712 5.254 4.570 -0.047 0.000 0.332 4 c C 0.367 174.488 174.090 0.052 0.000 1.248 4 c CA -0.090 56.287 56.329 0.080 0.000 1.727 4 c CB -0.422 42.143 42.510 0.091 0.000 2.348 4 c HN 0.404 nan 8.230 nan 0.000 0.519 5 S N 4.806 120.550 115.700 0.074 0.000 2.473 5 S HA 0.510 4.952 4.470 -0.047 0.000 0.307 5 S C 0.755 175.397 174.600 0.069 0.000 1.094 5 S CA -0.771 57.447 58.200 0.030 0.000 1.070 5 S CB 0.934 64.144 63.200 0.015 0.000 1.019 5 S HN 0.781 nan 8.310 nan 0.000 0.480 6 L N 2.957 124.113 121.223 -0.112 0.000 2.217 6 L HA 0.039 4.351 4.340 -0.047 0.000 0.211 6 L C 1.118 177.972 176.870 -0.027 0.000 1.107 6 L CA 0.522 55.205 54.840 -0.263 0.000 0.783 6 L CB -0.724 40.876 42.059 -0.765 0.000 0.919 6 L HN 0.596 nan 8.230 nan 0.000 0.442 7 T N 0.995 115.507 114.554 -0.070 0.000 2.871 7 T HA 0.376 4.698 4.350 -0.047 0.000 0.296 7 T C 0.541 175.226 174.700 -0.025 0.000 0.998 7 T CA 0.816 62.883 62.100 -0.055 0.000 1.162 7 T CB 0.578 69.408 68.868 -0.064 0.000 0.947 7 T HN 0.623 nan 8.240 nan 0.000 0.536 8 G N 2.940 111.703 108.800 -0.062 0.000 2.302 8 G HA2 0.122 4.054 3.960 -0.047 0.000 0.276 8 G HA3 0.122 4.054 3.960 -0.047 0.000 0.276 8 G C -1.707 173.046 174.900 -0.246 0.000 1.316 8 G CA -1.042 43.935 45.100 -0.206 0.000 0.988 8 G HN 0.633 nan 8.290 nan 0.000 0.479 9 K N -0.611 119.528 120.400 -0.434 0.000 2.221 9 K HA 0.636 4.927 4.320 -0.047 0.000 0.258 9 K C -1.465 174.830 176.600 -0.508 0.000 0.944 9 K CA -0.418 55.687 56.287 -0.304 0.000 0.823 9 K CB 2.088 34.467 32.500 -0.203 0.000 1.113 9 K HN 0.476 nan 8.250 nan 0.000 0.431 10 W N 0.065 121.325 121.300 -0.066 0.000 3.033 10 W HA 0.376 5.009 4.660 -0.046 0.000 0.336 10 W C -0.182 176.397 176.519 0.099 0.000 1.173 10 W CA -0.616 56.748 57.345 0.033 0.000 1.185 10 W CB 2.185 31.653 29.460 0.014 0.000 1.425 10 W HN 0.347 nan 8.180 nan 0.000 0.536 11 T N 1.804 116.591 114.554 0.389 0.000 2.906 11 T HA 0.507 4.829 4.350 -0.047 0.000 0.295 11 T C -0.556 174.249 174.700 0.175 0.000 1.061 11 T CA -0.563 61.676 62.100 0.231 0.000 1.000 11 T CB 0.769 69.695 68.868 0.096 0.000 1.103 11 T HN 0.512 nan 8.240 nan 0.000 0.486 12 N N 1.380 120.051 118.700 -0.048 0.000 2.813 12 N HA 0.344 5.056 4.740 -0.047 0.000 0.320 12 N C 0.774 176.219 175.510 -0.109 0.000 1.315 12 N CA -0.488 52.388 53.050 -0.290 0.000 0.871 12 N CB 0.321 38.313 38.487 -0.825 0.000 1.241 12 N HN 0.622 nan 8.380 nan 0.000 0.602 13 D N -0.562 119.775 120.400 -0.105 0.000 2.269 13 D HA -0.108 4.504 4.640 -0.047 0.000 0.208 13 D C 1.158 177.464 176.300 0.009 0.000 0.963 13 D CA 0.869 54.857 54.000 -0.019 0.000 0.864 13 D CB -0.147 40.656 40.800 0.004 0.000 0.936 13 D HN 0.492 nan 8.370 nan 0.000 0.505 14 L N -0.471 120.760 121.223 0.015 0.000 2.592 14 L HA 0.318 4.630 4.340 -0.047 0.000 0.227 14 L C 1.636 178.524 176.870 0.030 0.000 1.127 14 L CA 0.339 55.203 54.840 0.039 0.000 0.884 14 L CB 0.091 42.194 42.059 0.073 0.000 1.065 14 L HN 0.217 nan 8.230 nan 0.000 0.457 15 G N -0.447 108.362 108.800 0.014 0.000 2.176 15 G HA2 -0.275 3.657 3.960 -0.047 0.000 0.253 15 G HA3 -0.275 3.657 3.960 -0.047 0.000 0.253 15 G C 0.322 175.233 174.900 0.018 0.000 0.979 15 G CA 0.294 45.403 45.100 0.015 0.000 0.641 15 G HN 0.347 nan 8.290 nan 0.000 0.530 16 S N 0.760 116.479 115.700 0.031 0.000 2.585 16 S HA 0.571 5.013 4.470 -0.047 0.000 0.273 16 S C 0.273 174.848 174.600 -0.042 0.000 1.339 16 S CA -0.375 57.831 58.200 0.010 0.000 1.028 16 S CB 1.103 64.355 63.200 0.085 0.000 0.906 16 S HN 0.461 nan 8.310 nan 0.000 0.528 17 N N 1.212 119.847 118.700 -0.107 0.000 2.362 17 N HA 0.630 5.342 4.740 -0.047 0.000 0.299 17 N C -0.798 174.577 175.510 -0.224 0.000 1.170 17 N CA -0.597 52.408 53.050 -0.075 0.000 0.825 17 N CB 1.692 40.156 38.487 -0.039 0.000 1.299 17 N HN 0.712 nan 8.380 nan 0.000 0.502 18 M N -0.117 119.416 119.600 -0.112 0.000 2.371 18 M HA 0.433 4.885 4.480 -0.047 0.000 0.287 18 M C -1.656 174.609 176.300 -0.057 0.000 1.149 18 M CA -0.306 54.879 55.300 -0.191 0.000 0.929 18 M CB 1.952 34.349 32.600 -0.339 0.000 1.683 18 M HN 0.291 nan 8.290 nan 0.000 0.470 19 T N 5.410 119.909 114.554 -0.091 0.000 2.807 19 T HA 0.686 5.008 4.350 -0.047 0.000 0.279 19 T C -0.703 173.932 174.700 -0.108 0.000 0.993 19 T CA -0.438 61.622 62.100 -0.066 0.000 0.970 19 T CB 1.119 69.947 68.868 -0.068 0.000 0.950 19 T HN 0.583 nan 8.240 nan 0.000 0.441 20 I N 1.874 122.389 120.570 -0.092 0.000 2.509 20 I HA 0.557 4.699 4.170 -0.047 0.000 0.293 20 I C 1.034 177.090 176.117 -0.102 0.000 1.020 20 I CA -0.838 60.367 61.300 -0.158 0.000 1.088 20 I CB 2.039 39.830 38.000 -0.347 0.000 1.267 20 I HN 0.736 nan 8.210 nan 0.000 0.430 21 G N 3.156 111.920 108.800 -0.059 0.000 2.494 21 G HA2 0.592 4.524 3.960 -0.047 0.000 0.270 21 G HA3 0.592 4.524 3.960 -0.047 0.000 0.270 21 G C -0.209 174.678 174.900 -0.021 0.000 1.423 21 G CA -0.407 44.676 45.100 -0.029 0.000 1.055 21 G HN 0.752 nan 8.290 nan 0.000 0.536 22 A N -1.344 121.477 122.820 0.001 0.000 2.407 22 A HA 0.465 4.757 4.320 -0.047 0.000 0.248 22 A C 0.219 177.833 177.584 0.050 0.000 1.082 22 A CA -0.056 51.985 52.037 0.007 0.000 0.785 22 A CB 0.750 19.755 19.000 0.008 0.000 1.020 22 A HN 1.668 nan 8.150 nan 0.000 0.489 23 V N 3.687 123.627 119.914 0.044 0.000 2.370 23 V HA 0.468 4.560 4.120 -0.047 0.000 0.279 23 V C 0.122 176.260 176.094 0.073 0.000 1.029 23 V CA -0.762 61.599 62.300 0.102 0.000 0.870 23 V CB 0.611 32.509 31.823 0.125 0.000 0.984 23 V HN 1.116 nan 8.190 nan 0.000 0.451 24 N N 4.841 123.589 118.700 0.079 0.000 2.322 24 N HA 0.170 4.882 4.740 -0.047 0.000 0.270 24 N C 1.201 176.739 175.510 0.047 0.000 1.286 24 N CA 0.206 53.286 53.050 0.050 0.000 0.948 24 N CB 0.417 38.928 38.487 0.040 0.000 1.164 24 N HN 0.739 nan 8.380 nan 0.000 0.551 25 S N -1.186 114.534 115.700 0.033 0.000 2.453 25 S HA -0.019 4.423 4.470 -0.047 0.000 0.231 25 S C 1.327 175.946 174.600 0.032 0.000 1.005 25 S CA 0.254 58.472 58.200 0.030 0.000 0.949 25 S CB -0.338 62.874 63.200 0.021 0.000 0.774 25 S HN 0.582 nan 8.310 nan 0.000 0.510 26 R N 0.805 121.325 120.500 0.032 0.000 2.313 26 R HA 0.260 4.571 4.340 -0.047 0.000 0.199 26 R C 1.528 177.856 176.300 0.047 0.000 0.958 26 R CA 0.431 56.550 56.100 0.031 0.000 1.047 26 R CB -0.295 30.016 30.300 0.019 0.000 0.955 26 R HN 0.597 nan 8.270 nan 0.000 0.481 27 G N 1.275 110.118 108.800 0.071 0.000 2.157 27 G HA2 -0.295 3.636 3.960 -0.047 0.000 0.248 27 G HA3 -0.295 3.636 3.960 -0.047 0.000 0.248 27 G C -0.303 174.690 174.900 0.156 0.000 0.979 27 G CA -0.123 45.048 45.100 0.118 0.000 0.650 27 G HN 0.393 nan 8.290 nan 0.000 0.529 28 E N -0.313 119.939 120.200 0.086 0.000 2.301 28 E HA 0.641 4.963 4.350 -0.047 0.000 0.275 28 E C 0.072 176.729 176.600 0.094 0.000 1.030 28 E CA -0.374 56.025 56.400 -0.001 0.000 0.852 28 E CB 0.678 30.364 29.700 -0.023 0.000 1.060 28 E HN 0.620 nan 8.360 nan 0.000 0.401 29 F N -1.401 118.553 119.950 0.005 0.000 2.645 29 F HA 0.688 5.186 4.527 -0.048 0.000 0.310 29 F C -0.675 175.092 175.800 -0.055 0.000 1.102 29 F CA -0.904 57.073 58.000 -0.038 0.000 0.952 29 F CB 1.443 40.392 39.000 -0.085 0.000 1.326 29 F HN 0.142 nan 8.300 nan 0.000 0.456 30 T N 0.197 114.823 114.554 0.121 0.000 2.916 30 T HA 0.896 5.218 4.350 -0.047 0.000 0.292 30 T C -0.303 174.364 174.700 -0.055 0.000 1.064 30 T CA -0.272 61.783 62.100 -0.076 0.000 1.011 30 T CB 1.804 70.626 68.868 -0.075 0.000 1.152 30 T HN 1.272 nan 8.240 nan 0.000 0.510 31 G N 0.229 108.911 108.800 -0.196 0.000 2.510 31 G HA2 0.593 4.525 3.960 -0.047 0.000 0.277 31 G HA3 0.593 4.525 3.960 -0.047 0.000 0.277 31 G C -1.569 173.225 174.900 -0.176 0.000 1.223 31 G CA -0.511 44.494 45.100 -0.158 0.000 0.887 31 G HN 0.765 nan 8.290 nan 0.000 0.485 32 T N -0.375 114.104 114.554 -0.126 0.000 2.912 32 T HA 0.565 4.887 4.350 -0.047 0.000 0.299 32 T C -1.995 172.703 174.700 -0.002 0.000 1.052 32 T CA -0.220 61.848 62.100 -0.054 0.000 0.996 32 T CB 2.073 70.927 68.868 -0.024 0.000 1.070 32 T HN 0.515 nan 8.240 nan 0.000 0.465 33 Y N 1.557 121.830 120.300 -0.045 0.000 2.331 33 Y HA 0.535 5.059 4.550 -0.044 0.000 0.334 33 Y C -0.342 175.663 175.900 0.176 0.000 0.960 33 Y CA -0.381 57.744 58.100 0.042 0.000 1.130 33 Y CB 1.513 39.984 38.460 0.018 0.000 1.164 33 Y HN 0.599 nan 8.280 nan 0.000 0.458 34 T N 4.630 119.226 114.554 0.071 0.000 2.792 34 T HA 0.550 4.872 4.350 -0.047 0.000 0.280 34 T C -0.801 173.982 174.700 0.138 0.000 0.990 34 T CA -0.638 61.545 62.100 0.139 0.000 0.960 34 T CB 1.109 70.001 68.868 0.039 0.000 0.939 34 T HN 0.605 nan 8.240 nan 0.000 0.439 35 T N 1.529 116.202 114.554 0.197 0.000 2.900 35 T HA 0.771 5.093 4.350 -0.047 0.000 0.295 35 T C 0.417 175.113 174.700 -0.007 0.000 1.044 35 T CA -0.446 61.717 62.100 0.106 0.000 0.995 35 T CB 1.614 70.578 68.868 0.160 0.000 1.072 35 T HN 1.029 nan 8.240 nan 0.000 0.473 36 A N 1.206 124.001 122.820 -0.041 0.000 5.193 36 A HA -0.119 4.173 4.320 -0.047 0.000 0.852 36 A C 1.183 178.723 177.584 -0.074 0.000 1.944 36 A CA 0.874 52.880 52.037 -0.050 0.000 2.756 36 A CB -1.300 17.688 19.000 -0.020 0.000 1.542 36 A HN 1.969 nan 8.150 nan 0.000 0.861 37 V N -1.954 117.926 119.914 -0.057 0.000 3.170 37 V HA 0.309 4.401 4.120 -0.047 0.000 0.354 37 V C 1.627 177.688 176.094 -0.055 0.000 1.350 37 V CA 1.260 63.534 62.300 -0.043 0.000 1.244 37 V CB -1.285 30.524 31.823 -0.023 0.000 1.222 37 V HN 1.676 nan 8.190 nan 0.000 0.478 38 T N 0.463 114.966 114.554 -0.085 0.000 2.536 38 T HA -0.076 4.246 4.350 -0.047 0.000 0.263 38 T C 1.040 175.704 174.700 -0.059 0.000 1.115 38 T CA 3.751 65.799 62.100 -0.086 0.000 1.180 38 T CB -0.035 68.754 68.868 -0.132 0.000 0.864 38 T HN 1.535 nan 8.240 nan 0.000 0.419 39 A N -1.959 120.827 122.820 -0.058 0.000 3.456 39 A HA 0.504 4.796 4.320 -0.047 0.000 0.078 39 A C 0.684 178.246 177.584 -0.037 0.000 1.411 39 A CA 0.639 52.651 52.037 -0.040 0.000 2.172 39 A CB -0.373 18.607 19.000 -0.034 0.000 2.311 39 A HN 1.136 nan 8.150 nan 0.000 1.006 40 T N -1.272 113.263 114.554 -0.032 0.000 0.541 40 T HA -0.128 4.194 4.350 -0.047 0.000 0.774 40 T C 0.858 175.545 174.700 -0.020 0.000 0.992 40 T CA 1.343 63.427 62.100 -0.027 0.000 4.077 40 T CB -1.576 67.274 68.868 -0.031 0.000 2.303 40 T HN 2.086 nan 8.240 nan 0.000 0.398 41 S N -0.583 115.107 115.700 -0.017 0.000 2.492 41 S HA 0.171 4.612 4.470 -0.047 0.000 0.218 41 S C 1.197 175.788 174.600 -0.015 0.000 1.016 41 S CA 1.159 59.351 58.200 -0.014 0.000 0.916 41 S CB -0.234 62.960 63.200 -0.011 0.000 0.791 41 S HN 0.526 nan 8.310 nan 0.000 0.513 42 N N 0.035 118.725 118.700 -0.018 0.000 2.060 42 N HA 0.168 4.880 4.740 -0.047 0.000 0.216 42 N C -0.136 175.359 175.510 -0.025 0.000 1.047 42 N CA 0.382 53.420 53.050 -0.019 0.000 1.062 42 N CB 0.288 38.764 38.487 -0.019 0.000 1.341 42 N HN 0.270 nan 8.380 nan 0.000 0.550 43 E N -0.832 119.348 120.200 -0.033 0.000 2.409 43 E HA 0.359 4.680 4.350 -0.047 0.000 0.280 43 E C -1.788 174.781 176.600 -0.052 0.000 1.079 43 E CA -0.603 55.776 56.400 -0.034 0.000 0.840 43 E CB 1.107 30.789 29.700 -0.030 0.000 1.309 43 E HN 0.393 nan 8.360 nan 0.000 0.447 44 I N -1.439 119.103 120.570 -0.046 0.000 3.067 44 I HA 0.763 4.905 4.170 -0.047 0.000 0.312 44 I C -1.095 174.984 176.117 -0.063 0.000 1.073 44 I CA -0.738 60.532 61.300 -0.051 0.000 1.016 44 I CB 2.027 40.019 38.000 -0.013 0.000 1.227 44 I HN 0.298 nan 8.210 nan 0.000 0.456 45 K N 1.299 121.657 120.400 -0.070 0.000 2.316 45 K HA 0.581 4.873 4.320 -0.047 0.000 0.251 45 K C -1.212 175.486 176.600 0.163 0.000 0.934 45 K CA -0.484 55.801 56.287 -0.004 0.000 0.802 45 K CB 1.821 34.188 32.500 -0.221 0.000 1.171 45 K HN 0.601 nan 8.250 nan 0.000 0.426 46 E N 0.955 121.274 120.200 0.198 0.000 2.158 46 E HA 0.441 4.763 4.350 -0.047 0.000 0.271 46 E C -1.030 175.730 176.600 0.266 0.000 0.911 46 E CA -0.494 56.032 56.400 0.211 0.000 0.767 46 E CB 1.653 31.425 29.700 0.119 0.000 1.120 46 E HN 0.448 nan 8.360 nan 0.000 0.405 47 S N 3.742 119.619 115.700 0.295 0.000 2.526 47 S HA 0.541 4.982 4.470 -0.047 0.000 0.293 47 S C -2.550 172.084 174.600 0.056 0.000 1.092 47 S CA -1.347 56.975 58.200 0.204 0.000 0.980 47 S CB 1.796 65.158 63.200 0.270 0.000 1.048 47 S HN 0.399 nan 8.310 nan 0.000 0.483 48 P HA 0.411 nan 4.420 nan 0.000 0.281 48 P C -1.048 176.133 177.300 -0.199 0.000 1.249 48 P CA -0.669 62.371 63.100 -0.101 0.000 0.810 48 P CB 0.541 32.214 31.700 -0.046 0.000 1.008 49 L N 0.644 121.661 121.223 -0.343 0.000 2.354 49 L HA 0.685 4.997 4.340 -0.047 0.000 0.264 49 L C -1.254 175.261 176.870 -0.592 0.000 1.008 49 L CA -0.665 53.980 54.840 -0.324 0.000 0.819 49 L CB 2.334 44.232 42.059 -0.268 0.000 1.339 49 L HN 0.456 nan 8.230 nan 0.000 0.420 50 H N 1.120 120.138 119.070 -0.087 0.000 2.865 50 H HA 0.781 5.308 4.556 -0.048 0.000 0.362 50 H C -0.508 174.671 175.328 -0.248 0.000 1.114 50 H CA -0.298 55.642 56.048 -0.180 0.000 1.208 50 H CB 2.545 32.225 29.762 -0.136 0.000 1.727 50 H HN 1.096 nan 8.280 nan 0.000 0.534 51 G N 0.501 108.951 108.800 -0.585 0.000 2.663 51 G HA2 0.528 4.460 3.960 -0.047 0.000 0.299 51 G HA3 0.528 4.460 3.960 -0.047 0.000 0.299 51 G C -1.111 173.209 174.900 -0.966 0.000 1.372 51 G CA -0.624 44.064 45.100 -0.688 0.000 0.781 51 G HN 0.643 nan 8.290 nan 0.000 0.491 52 T N -2.429 111.892 114.554 -0.388 0.000 2.916 52 T HA 0.700 5.021 4.350 -0.047 0.000 0.305 52 T C -0.982 173.933 174.700 0.359 0.000 1.119 52 T CA -0.666 61.409 62.100 -0.042 0.000 1.008 52 T CB 2.529 71.395 68.868 -0.004 0.000 1.129 52 T HN 0.723 nan 8.240 nan 0.000 0.480 53 E N 2.148 122.593 120.200 0.409 0.000 2.204 53 E HA 0.248 4.570 4.350 -0.047 0.000 0.276 53 E C -0.572 176.143 176.600 0.191 0.000 0.974 53 E CA -0.844 55.772 56.400 0.359 0.000 0.815 53 E CB 1.056 30.932 29.700 0.295 0.000 1.119 53 E HN 0.652 nan 8.360 nan 0.000 0.393 54 N N 2.641 121.429 118.700 0.148 0.000 2.470 54 N HA -0.007 4.705 4.740 -0.047 0.000 0.268 54 N C 0.239 175.789 175.510 0.068 0.000 1.136 54 N CA 0.320 53.420 53.050 0.084 0.000 0.961 54 N CB 1.205 39.724 38.487 0.054 0.000 1.067 54 N HN 0.610 nan 8.380 nan 0.000 0.468 55 T N 0.791 115.377 114.554 0.054 0.000 3.069 55 T HA 0.190 4.512 4.350 -0.047 0.000 0.252 55 T C 1.008 175.726 174.700 0.030 0.000 1.053 55 T CA -0.394 61.732 62.100 0.043 0.000 0.964 55 T CB 0.059 68.953 68.868 0.042 0.000 1.005 55 T HN 0.300 nan 8.240 nan 0.000 0.532 56 I N 3.846 124.431 120.570 0.026 0.000 2.662 56 I HA 0.157 4.299 4.170 -0.047 0.000 0.285 56 I C 0.430 176.557 176.117 0.017 0.000 1.161 56 I CA 0.080 61.391 61.300 0.019 0.000 1.415 56 I CB -1.043 36.966 38.000 0.015 0.000 1.385 56 I HN 0.357 nan 8.210 nan 0.000 0.552 57 N N 4.628 123.337 118.700 0.015 0.000 2.850 57 N HA -0.191 4.521 4.740 -0.047 0.000 0.249 57 N C 0.098 175.617 175.510 0.016 0.000 1.060 57 N CA 0.429 53.488 53.050 0.015 0.000 0.825 57 N CB -0.749 37.746 38.487 0.014 0.000 1.132 57 N HN 0.516 nan 8.380 nan 0.000 0.564 58 K N -0.143 120.268 120.400 0.018 0.000 3.213 58 K HA -0.235 4.057 4.320 -0.047 0.000 0.266 58 K C -0.051 176.560 176.600 0.017 0.000 0.911 58 K CA 0.883 57.181 56.287 0.019 0.000 0.684 58 K CB -0.764 31.747 32.500 0.017 0.000 1.402 58 K HN 0.357 nan 8.250 nan 0.000 0.465 59 R N -0.182 120.327 120.500 0.016 0.000 2.698 59 R HA -0.010 4.301 4.340 -0.047 0.000 0.266 59 R C 1.962 178.270 176.300 0.012 0.000 1.026 59 R CA 0.725 56.832 56.100 0.012 0.000 1.102 59 R CB -0.168 30.134 30.300 0.004 0.000 0.978 59 R HN 0.435 nan 8.270 nan 0.000 0.436 60 T N -1.441 113.122 114.554 0.015 0.000 3.055 60 T HA -0.040 4.282 4.350 -0.047 0.000 0.265 60 T C 0.547 175.253 174.700 0.010 0.000 1.111 60 T CA 0.670 62.782 62.100 0.020 0.000 1.118 60 T CB 0.207 69.094 68.868 0.031 0.000 0.909 60 T HN 0.539 nan 8.240 nan 0.000 0.501 61 Q N 2.287 122.078 119.800 -0.016 0.000 2.965 61 Q HA 0.337 4.649 4.340 -0.047 0.000 0.288 61 Q C -2.818 173.109 176.000 -0.122 0.000 0.974 61 Q CA -2.091 53.660 55.803 -0.088 0.000 0.849 61 Q CB 1.746 30.409 28.738 -0.124 0.000 1.280 61 Q HN 0.405 nan 8.270 nan 0.000 0.441 62 P HA 0.043 nan 4.420 nan 0.000 0.276 62 P C 0.080 177.391 177.300 0.017 0.000 1.244 62 P CA -0.080 63.018 63.100 -0.003 0.000 0.801 62 P CB 1.119 32.847 31.700 0.046 0.000 1.006 63 T N -0.767 113.786 114.554 -0.001 0.000 2.816 63 T HA 0.687 5.009 4.350 -0.047 0.000 0.282 63 T C -0.156 174.604 174.700 0.100 0.000 0.993 63 T CA -0.281 61.783 62.100 -0.060 0.000 0.994 63 T CB 0.141 68.941 68.868 -0.113 0.000 1.025 63 T HN 0.482 nan 8.240 nan 0.000 0.529 64 F N -2.586 117.386 119.950 0.036 0.000 2.741 64 F HA 0.783 5.281 4.527 -0.048 0.000 0.311 64 F C -0.628 175.249 175.800 0.128 0.000 1.149 64 F CA -1.163 56.916 58.000 0.130 0.000 0.930 64 F CB 1.011 40.117 39.000 0.176 0.000 1.312 64 F HN 0.965 nan 8.300 nan 0.000 0.450 65 G N 0.548 109.575 108.800 0.378 0.000 2.659 65 G HA2 0.768 4.700 3.960 -0.047 0.000 0.296 65 G HA3 0.768 4.700 3.960 -0.047 0.000 0.296 65 G C -2.136 173.019 174.900 0.424 0.000 1.369 65 G CA -0.902 44.328 45.100 0.217 0.000 0.937 65 G HN 1.259 nan 8.290 nan 0.000 0.485 66 F N -1.421 118.703 119.950 0.290 0.000 2.662 66 F HA 0.845 5.345 4.527 -0.046 0.000 0.312 66 F C -0.587 175.295 175.800 0.137 0.000 1.113 66 F CA -1.221 56.867 58.000 0.146 0.000 0.951 66 F CB 1.619 40.723 39.000 0.173 0.000 1.344 66 F HN 0.448 nan 8.300 nan 0.000 0.462 67 T N 1.790 116.524 114.554 0.300 0.000 2.829 67 T HA 0.627 4.948 4.350 -0.047 0.000 0.280 67 T C -1.053 173.710 174.700 0.105 0.000 0.999 67 T CA -0.653 61.534 62.100 0.145 0.000 0.983 67 T CB 1.822 70.723 68.868 0.055 0.000 0.968 67 T HN 0.574 nan 8.240 nan 0.000 0.446 68 V N 3.805 123.662 119.914 -0.094 0.000 2.370 68 V HA 0.389 4.481 4.120 -0.047 0.000 0.283 68 V C 0.394 176.104 176.094 -0.640 0.000 1.023 68 V CA -0.954 61.064 62.300 -0.470 0.000 0.857 68 V CB 1.338 32.557 31.823 -1.007 0.000 0.985 68 V HN 0.892 nan 8.190 nan 0.000 0.443 69 N N 4.962 123.417 118.700 -0.408 0.000 2.767 69 N HA 0.189 4.901 4.740 -0.047 0.000 0.238 69 N C -0.575 174.785 175.510 -0.250 0.000 1.083 69 N CA -0.638 52.258 53.050 -0.256 0.000 0.964 69 N CB 0.395 38.838 38.487 -0.073 0.000 1.252 69 N HN 0.670 nan 8.380 nan 0.000 0.512 70 W N 3.223 124.441 121.300 -0.137 0.000 2.295 70 W HA 0.051 4.688 4.660 -0.038 0.000 0.335 70 W C 1.422 177.779 176.519 -0.270 0.000 1.351 70 W CA -0.824 56.330 57.345 -0.318 0.000 1.273 70 W CB 0.616 29.705 29.460 -0.619 0.000 1.214 70 W HN 0.255 nan 8.180 nan 0.000 0.563 71 K N 2.599 123.058 120.400 0.099 0.000 2.400 71 K HA 0.029 4.321 4.320 -0.047 0.000 0.194 71 K C 0.891 177.601 176.600 0.183 0.000 1.033 71 K CA 0.495 56.874 56.287 0.154 0.000 1.021 71 K CB -0.148 32.486 32.500 0.224 0.000 0.808 71 K HN 0.621 nan 8.250 nan 0.000 0.505 72 F N -0.995 119.050 119.950 0.158 0.000 2.661 72 F HA 0.346 4.841 4.527 -0.053 0.000 0.306 72 F C 0.399 176.237 175.800 0.062 0.000 1.094 72 F CA -0.902 57.151 58.000 0.088 0.000 1.254 72 F CB 0.068 39.106 39.000 0.063 0.000 1.040 72 F HN -0.179 nan 8.300 nan 0.000 0.562 73 S N -0.812 114.765 115.700 -0.206 0.000 2.656 73 S HA 0.382 4.824 4.470 -0.047 0.000 0.273 73 S C -0.174 174.390 174.600 -0.060 0.000 1.168 73 S CA -0.783 57.342 58.200 -0.126 0.000 0.817 73 S CB 1.513 64.579 63.200 -0.223 0.000 1.146 73 S HN 0.214 nan 8.310 nan 0.000 0.475 74 E N 0.642 120.824 120.200 -0.030 0.000 2.445 74 E HA 0.244 4.566 4.350 -0.047 0.000 0.189 74 E C -0.167 176.437 176.600 0.007 0.000 1.069 74 E CA -0.083 56.312 56.400 -0.008 0.000 0.871 74 E CB 0.408 30.105 29.700 -0.006 0.000 0.991 74 E HN 0.453 nan 8.360 nan 0.000 0.481 75 S N 0.341 116.055 115.700 0.023 0.000 2.632 75 S HA 0.357 4.799 4.470 -0.047 0.000 0.271 75 S C 0.084 174.804 174.600 0.200 0.000 1.260 75 S CA -0.366 57.890 58.200 0.092 0.000 1.010 75 S CB 1.628 64.862 63.200 0.057 0.000 0.965 75 S HN -0.031 nan 8.310 nan 0.000 0.534 76 T N 2.003 116.654 114.554 0.161 0.000 2.893 76 T HA 0.552 4.874 4.350 -0.047 0.000 0.293 76 T C -0.712 174.056 174.700 0.112 0.000 1.027 76 T CA -0.553 61.585 62.100 0.064 0.000 0.988 76 T CB 1.721 70.585 68.868 -0.007 0.000 1.043 76 T HN 0.506 nan 8.240 nan 0.000 0.461 77 T N 2.259 116.819 114.554 0.011 0.000 2.856 77 T HA 0.681 5.002 4.350 -0.047 0.000 0.283 77 T C -0.103 174.577 174.700 -0.033 0.000 1.008 77 T CA -0.720 61.401 62.100 0.035 0.000 0.997 77 T CB 1.312 70.261 68.868 0.135 0.000 0.992 77 T HN 0.595 nan 8.240 nan 0.000 0.454 78 V N 0.292 120.169 119.914 -0.061 0.000 2.628 78 V HA 0.866 4.958 4.120 -0.047 0.000 0.306 78 V C -1.328 174.660 176.094 -0.175 0.000 1.045 78 V CA -1.037 61.236 62.300 -0.045 0.000 0.905 78 V CB 1.211 33.014 31.823 -0.033 0.000 0.997 78 V HN 0.720 nan 8.190 nan 0.000 0.436 79 F N 1.282 121.022 119.950 -0.350 0.000 2.540 79 F HA 0.781 5.285 4.527 -0.038 0.000 0.317 79 F C 0.363 175.930 175.800 -0.388 0.000 1.104 79 F CA -0.349 57.419 58.000 -0.388 0.000 0.913 79 F CB 2.430 40.877 39.000 -0.921 0.000 1.170 79 F HN 0.750 nan 8.300 nan 0.000 0.450 80 T N 1.398 115.891 114.554 -0.102 0.000 2.893 80 T HA 0.853 5.175 4.350 -0.047 0.000 0.293 80 T C -0.350 174.105 174.700 -0.408 0.000 1.027 80 T CA -0.209 61.727 62.100 -0.272 0.000 0.988 80 T CB 1.441 70.198 68.868 -0.184 0.000 1.043 80 T HN 0.974 nan 8.240 nan 0.000 0.461 81 G N 1.932 110.168 108.800 -0.939 0.000 2.500 81 G HA2 0.548 4.480 3.960 -0.047 0.000 0.299 81 G HA3 0.548 4.480 3.960 -0.047 0.000 0.299 81 G C -1.887 172.523 174.900 -0.817 0.000 1.242 81 G CA -0.513 44.165 45.100 -0.704 0.000 0.859 81 G HN 0.787 nan 8.290 nan 0.000 0.481 82 Q N -1.234 118.376 119.800 -0.317 0.000 2.359 82 Q HA 0.508 4.820 4.340 -0.047 0.000 0.274 82 Q C -1.395 174.571 176.000 -0.058 0.000 1.074 82 Q CA -0.674 54.980 55.803 -0.247 0.000 0.810 82 Q CB 2.584 31.019 28.738 -0.505 0.000 1.342 82 Q HN 0.713 nan 8.270 nan 0.000 0.427 83 c N 4.842 123.433 118.600 -0.014 0.000 2.464 83 c HA 0.544 5.086 4.570 -0.047 0.000 0.370 83 c C -0.925 173.048 174.090 -0.195 0.000 1.267 83 c CA -0.237 56.077 56.329 -0.026 0.000 1.781 83 c CB -1.397 41.100 42.510 -0.021 0.000 2.431 83 c HN 0.649 nan 8.230 nan 0.000 0.556 84 F N 5.683 125.711 119.950 0.130 0.000 2.507 84 F HA 0.576 5.074 4.527 -0.048 0.000 0.327 84 F C 0.454 176.322 175.800 0.113 0.000 1.068 84 F CA -1.042 57.023 58.000 0.109 0.000 0.965 84 F CB 0.927 39.986 39.000 0.098 0.000 1.192 84 F HN 0.244 nan 8.300 nan 0.000 0.476 85 I N 2.286 123.043 120.570 0.311 0.000 2.322 85 I HA 0.097 4.239 4.170 -0.047 0.000 0.292 85 I C 0.335 176.574 176.117 0.204 0.000 1.060 85 I CA -0.305 61.124 61.300 0.215 0.000 1.309 85 I CB -0.154 37.934 38.000 0.146 0.000 1.415 85 I HN 0.510 nan 8.210 nan 0.000 0.492 86 D N 5.256 125.755 120.400 0.166 0.000 2.354 86 D HA 0.051 4.663 4.640 -0.047 0.000 0.238 86 D C 1.427 177.762 176.300 0.058 0.000 1.250 86 D CA -0.090 53.965 54.000 0.091 0.000 0.911 86 D CB 1.073 41.924 40.800 0.085 0.000 1.163 86 D HN 0.352 nan 8.370 nan 0.000 0.456 87 R N 0.280 120.795 120.500 0.024 0.000 2.127 87 R HA -0.161 4.151 4.340 -0.047 0.000 0.238 87 R C 1.540 177.856 176.300 0.028 0.000 1.134 87 R CA 1.452 57.564 56.100 0.019 0.000 0.975 87 R CB -0.384 29.918 30.300 0.002 0.000 0.865 87 R HN 0.613 nan 8.270 nan 0.000 0.447 88 N N -1.177 117.542 118.700 0.033 0.000 2.461 88 N HA -0.015 4.697 4.740 -0.047 0.000 0.188 88 N C 0.913 176.447 175.510 0.039 0.000 1.134 88 N CA 0.521 53.590 53.050 0.032 0.000 0.878 88 N CB 0.587 39.093 38.487 0.030 0.000 0.972 88 N HN 0.160 nan 8.380 nan 0.000 0.456 89 G N 0.470 109.301 108.800 0.051 0.000 2.175 89 G HA2 -0.279 3.653 3.960 -0.047 0.000 0.244 89 G HA3 -0.279 3.653 3.960 -0.047 0.000 0.244 89 G C -0.146 174.793 174.900 0.065 0.000 0.982 89 G CA -0.082 45.050 45.100 0.054 0.000 0.641 89 G HN 0.374 nan 8.290 nan 0.000 0.527 90 K N 0.829 121.273 120.400 0.074 0.000 2.118 90 K HA 0.449 4.741 4.320 -0.047 0.000 0.267 90 K C 0.231 176.915 176.600 0.140 0.000 0.991 90 K CA -0.521 55.817 56.287 0.086 0.000 0.916 90 K CB 1.058 33.603 32.500 0.076 0.000 1.041 90 K HN 0.351 nan 8.250 nan 0.000 0.455 91 E N 1.079 121.376 120.200 0.163 0.000 2.360 91 E HA 0.168 4.490 4.350 -0.047 0.000 0.269 91 E C -1.045 175.779 176.600 0.372 0.000 1.022 91 E CA -0.221 56.340 56.400 0.267 0.000 0.887 91 E CB 1.446 31.326 29.700 0.300 0.000 0.990 91 E HN 0.083 nan 8.360 nan 0.000 0.426 92 V N 4.831 124.976 119.914 0.385 0.000 2.808 92 V HA 0.329 4.421 4.120 -0.047 0.000 0.308 92 V C -1.552 174.731 176.094 0.316 0.000 1.099 92 V CA -0.716 61.817 62.300 0.387 0.000 0.920 92 V CB 1.547 33.551 31.823 0.301 0.000 1.014 92 V HN 0.508 nan 8.190 nan 0.000 0.425 93 L N 6.880 128.240 121.223 0.229 0.000 2.262 93 L HA 0.597 4.909 4.340 -0.047 0.000 0.288 93 L C -0.154 176.965 176.870 0.416 0.000 1.035 93 L CA -0.689 54.286 54.840 0.225 0.000 0.820 93 L CB 1.260 43.276 42.059 -0.072 0.000 1.204 93 L HN 0.446 nan 8.230 nan 0.000 0.424 94 K N 3.346 124.004 120.400 0.429 0.000 2.253 94 K HA 0.426 4.718 4.320 -0.047 0.000 0.277 94 K C 0.062 176.852 176.600 0.317 0.000 1.053 94 K CA -0.234 56.273 56.287 0.367 0.000 0.892 94 K CB 1.728 34.451 32.500 0.373 0.000 1.102 94 K HN 0.682 nan 8.250 nan 0.000 0.469 95 T N 0.118 114.883 114.554 0.352 0.000 2.916 95 T HA 0.709 5.031 4.350 -0.047 0.000 0.292 95 T C 0.049 174.887 174.700 0.230 0.000 1.055 95 T CA -0.947 61.351 62.100 0.330 0.000 1.009 95 T CB 1.575 70.828 68.868 0.642 0.000 1.118 95 T HN 0.359 nan 8.240 nan 0.000 0.497 96 M N 2.247 121.910 119.600 0.104 0.000 2.591 96 M HA 0.619 5.071 4.480 -0.047 0.000 0.306 96 M C -1.273 174.993 176.300 -0.056 0.000 1.190 96 M CA -0.811 54.454 55.300 -0.058 0.000 0.889 96 M CB 2.577 35.095 32.600 -0.137 0.000 1.728 96 M HN 0.831 nan 8.290 nan 0.000 0.458 97 W N 1.905 123.070 121.300 -0.225 0.000 3.031 97 W HA 0.770 5.380 4.660 -0.084 0.000 0.337 97 W C -2.662 173.685 176.519 -0.287 0.000 1.187 97 W CA -0.994 56.077 57.345 -0.457 0.000 1.166 97 W CB 0.812 29.695 29.460 -0.962 0.000 1.437 97 W HN 0.508 nan 8.180 nan 0.000 0.551 98 L N 3.484 124.783 121.223 0.127 0.000 2.362 98 L HA 0.443 4.755 4.340 -0.047 0.000 0.275 98 L C -0.787 176.230 176.870 0.244 0.000 0.998 98 L CA -1.095 53.843 54.840 0.163 0.000 0.820 98 L CB 1.929 44.004 42.059 0.026 0.000 1.270 98 L HN 0.306 nan 8.230 nan 0.000 0.415 99 L N 4.150 125.574 121.223 0.335 0.000 2.277 99 L HA 0.502 4.814 4.340 -0.047 0.000 0.284 99 L C -0.300 176.636 176.870 0.111 0.000 1.028 99 L CA -0.367 54.584 54.840 0.185 0.000 0.835 99 L CB 0.969 43.111 42.059 0.139 0.000 1.215 99 L HN 0.489 nan 8.230 nan 0.000 0.425 100 R N 3.305 123.851 120.500 0.076 0.000 2.202 100 R HA 0.537 4.849 4.340 -0.047 0.000 0.334 100 R C -0.658 175.657 176.300 0.024 0.000 1.036 100 R CA 0.052 56.174 56.100 0.036 0.000 0.878 100 R CB 0.605 30.921 30.300 0.025 0.000 1.067 100 R HN 0.749 nan 8.270 nan 0.000 0.457 101 S N 2.029 117.725 115.700 -0.006 0.000 2.584 101 S HA 0.193 4.635 4.470 -0.047 0.000 0.273 101 S C -0.399 174.184 174.600 -0.029 0.000 1.311 101 S CA -0.477 57.708 58.200 -0.025 0.000 1.034 101 S CB 1.238 64.408 63.200 -0.050 0.000 0.939 101 S HN 0.673 nan 8.310 nan 0.000 0.513 102 S N 2.004 117.689 115.700 -0.025 0.000 2.528 102 S HA 0.406 4.848 4.470 -0.047 0.000 0.277 102 S C -0.183 174.396 174.600 -0.036 0.000 1.297 102 S CA -0.761 57.425 58.200 -0.024 0.000 1.052 102 S CB -0.365 62.826 63.200 -0.015 0.000 0.917 102 S HN 0.597 nan 8.310 nan 0.000 0.492 103 V N 3.762 123.653 119.914 -0.037 0.000 2.815 103 V HA 0.625 4.717 4.120 -0.047 0.000 0.314 103 V C 0.604 176.684 176.094 -0.022 0.000 1.064 103 V CA -0.898 61.377 62.300 -0.042 0.000 0.952 103 V CB 1.776 33.560 31.823 -0.065 0.000 1.020 103 V HN 0.793 nan 8.190 nan 0.000 0.439 104 N N 0.774 119.464 118.700 -0.017 0.000 2.290 104 N HA 0.032 4.744 4.740 -0.047 0.000 0.179 104 N C 0.218 175.728 175.510 0.001 0.000 1.016 104 N CA 0.980 54.026 53.050 -0.006 0.000 0.871 104 N CB 0.097 38.582 38.487 -0.003 0.000 0.987 104 N HN 0.880 nan 8.380 nan 0.000 0.431 105 D N 0.394 120.796 120.400 0.004 0.000 2.192 105 D HA 0.136 4.748 4.640 -0.047 0.000 0.246 105 D C 1.049 177.363 176.300 0.023 0.000 1.042 105 D CA -0.416 53.594 54.000 0.017 0.000 0.847 105 D CB 2.130 42.946 40.800 0.028 0.000 1.186 105 D HN -0.073 nan 8.370 nan 0.000 0.461 106 I N 2.849 123.436 120.570 0.028 0.000 2.530 106 I HA -0.176 3.966 4.170 -0.047 0.000 0.257 106 I C 1.849 178.008 176.117 0.069 0.000 1.179 106 I CA 1.207 62.529 61.300 0.038 0.000 1.440 106 I CB 0.135 38.154 38.000 0.032 0.000 1.087 106 I HN 0.528 nan 8.210 nan 0.000 0.440 107 G N -0.228 108.620 108.800 0.081 0.000 2.498 107 G HA2 -0.212 3.720 3.960 -0.047 0.000 0.219 107 G HA3 -0.212 3.720 3.960 -0.047 0.000 0.219 107 G C 1.010 176.046 174.900 0.228 0.000 1.119 107 G CA 0.685 45.867 45.100 0.136 0.000 0.766 107 G HN 0.388 nan 8.290 nan 0.000 0.552 108 D N -0.258 120.210 120.400 0.114 0.000 2.349 108 D HA 0.052 4.664 4.640 -0.047 0.000 0.214 108 D C 1.528 177.723 176.300 -0.175 0.000 1.063 108 D CA 0.019 54.007 54.000 -0.020 0.000 0.847 108 D CB 0.328 41.084 40.800 -0.074 0.000 0.933 108 D HN 0.282 nan 8.370 nan 0.000 0.513 109 D N 0.702 121.096 120.400 -0.009 0.000 2.158 109 D HA -0.188 4.424 4.640 -0.047 0.000 0.197 109 D C 2.063 178.338 176.300 -0.041 0.000 0.995 109 D CA 1.095 55.084 54.000 -0.019 0.000 0.846 109 D CB -0.076 40.752 40.800 0.048 0.000 0.941 109 D HN 0.355 nan 8.370 nan 0.000 0.456 110 W N 1.803 123.104 121.300 0.002 0.000 2.364 110 W HA -0.164 4.513 4.660 0.027 0.000 0.281 110 W C 0.843 177.363 176.519 0.002 0.000 1.219 110 W CA 1.144 58.489 57.345 0.000 0.000 1.220 110 W CB -0.700 28.759 29.460 -0.001 0.000 1.127 110 W HN 0.184 nan 8.180 nan 0.000 0.556 111 K N 0.208 119.998 120.400 -1.017 0.000 2.399 111 K HA 0.542 4.833 4.320 -0.047 0.000 0.204 111 K C 1.480 177.815 176.600 -0.442 0.000 1.023 111 K CA 0.530 56.248 56.287 -0.947 0.000 1.127 111 K CB 0.162 31.708 32.500 -1.591 0.000 0.856 111 K HN -0.040 nan 8.250 nan 0.000 0.514 112 A N 1.053 123.704 122.820 -0.281 0.000 2.251 112 A HA 0.102 4.394 4.320 -0.047 0.000 0.209 112 A C 0.207 177.744 177.584 -0.078 0.000 1.187 112 A CA 0.167 52.110 52.037 -0.157 0.000 0.823 112 A CB 0.036 18.967 19.000 -0.114 0.000 0.846 112 A HN 0.241 nan 8.150 nan 0.000 0.486 113 T N 0.920 115.437 114.554 -0.062 0.000 2.791 113 T HA 0.484 4.805 4.350 -0.047 0.000 0.288 113 T C -0.197 174.509 174.700 0.011 0.000 0.999 113 T CA -0.440 61.656 62.100 -0.007 0.000 0.952 113 T CB 1.299 70.167 68.868 -0.000 0.000 0.938 113 T HN 0.358 nan 8.240 nan 0.000 0.444 114 R N 1.357 121.900 120.500 0.072 0.000 2.598 114 R HA 0.806 5.118 4.340 -0.047 0.000 0.279 114 R C -0.873 175.460 176.300 0.056 0.000 0.984 114 R CA -0.821 55.342 56.100 0.106 0.000 0.999 114 R CB 1.824 32.270 30.300 0.242 0.000 1.114 114 R HN 0.396 nan 8.270 nan 0.000 0.493 115 V N 0.948 120.733 119.914 -0.216 0.000 2.876 115 V HA 0.909 5.001 4.120 -0.047 0.000 0.312 115 V C -0.551 174.864 176.094 -1.132 0.000 1.085 115 V CA -0.092 61.852 62.300 -0.593 0.000 0.945 115 V CB 1.937 33.562 31.823 -0.329 0.000 1.017 115 V HN 0.946 nan 8.190 nan 0.000 0.428 116 G N 4.497 112.152 108.800 -1.910 0.000 2.554 116 G HA2 0.620 4.552 3.960 -0.047 0.000 0.306 116 G HA3 0.620 4.552 3.960 -0.047 0.000 0.306 116 G C -1.557 172.589 174.900 -1.256 0.000 1.320 116 G CA -0.131 44.069 45.100 -1.499 0.000 0.800 116 G HN 1.394 nan 8.290 nan 0.000 0.481 117 I N -2.601 117.705 120.570 -0.440 0.000 2.957 117 I HA 0.840 4.982 4.170 -0.047 0.000 0.310 117 I C -0.838 175.489 176.117 0.350 0.000 1.063 117 I CA -1.161 60.104 61.300 -0.058 0.000 1.033 117 I CB 2.552 40.552 38.000 -0.001 0.000 1.230 117 I HN 0.480 nan 8.210 nan 0.000 0.447 118 N N 2.397 121.345 118.700 0.413 0.000 2.308 118 N HA 0.655 5.367 4.740 -0.047 0.000 0.283 118 N C -1.657 173.979 175.510 0.210 0.000 1.105 118 N CA -0.578 52.663 53.050 0.318 0.000 0.840 118 N CB 2.633 41.391 38.487 0.450 0.000 1.633 118 N HN 0.514 nan 8.380 nan 0.000 0.476 119 I N 2.343 122.925 120.570 0.020 0.000 2.378 119 I HA 0.429 4.571 4.170 -0.047 0.000 0.291 119 I C -1.113 174.974 176.117 -0.049 0.000 0.992 119 I CA -0.488 60.871 61.300 0.100 0.000 1.154 119 I CB 0.906 38.969 38.000 0.106 0.000 1.315 119 I HN 0.327 nan 8.210 nan 0.000 0.448 120 F N 3.448 123.524 119.950 0.210 0.000 2.469 120 F HA 0.610 5.108 4.527 -0.049 0.000 0.332 120 F C 0.592 176.619 175.800 0.379 0.000 1.103 120 F CA -0.575 57.574 58.000 0.248 0.000 0.979 120 F CB 2.132 41.207 39.000 0.126 0.000 1.137 120 F HN 0.363 nan 8.300 nan 0.000 0.463 121 T N -0.189 114.711 114.554 0.576 0.000 2.916 121 T HA 0.552 4.874 4.350 -0.047 0.000 0.292 121 T C -0.226 174.676 174.700 0.336 0.000 1.064 121 T CA -1.291 61.096 62.100 0.479 0.000 1.011 121 T CB 1.586 70.593 68.868 0.232 0.000 1.152 121 T HN 0.337 nan 8.240 nan 0.000 0.510 122 R N 0.961 121.433 120.500 -0.047 0.000 2.537 122 R HA 0.298 4.609 4.340 -0.047 0.000 0.280 122 R C -0.056 176.127 176.300 -0.195 0.000 1.058 122 R CA -0.572 55.265 56.100 -0.438 0.000 1.057 122 R CB 0.335 30.300 30.300 -0.558 0.000 0.973 122 R HN 0.527 nan 8.270 nan 0.000 0.438 123 L N 0.000 121.091 121.223 -0.221 0.000 2.949 123 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 123 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 123 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502