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 2blh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.068 176.094 -0.043 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 3.324 124.503 121.223 -0.074 0.000 2.379 2 L HA 0.741 5.081 4.340 -0.001 0.000 0.269 2 L C 0.887 177.692 176.870 -0.107 0.000 1.084 2 L CA 0.473 55.152 54.840 -0.269 0.000 0.802 2 L CB 1.884 43.419 42.059 -0.872 0.000 1.175 2 L HN 0.932 nan 8.230 nan 0.000 0.448 3 S N -0.002 115.628 115.700 -0.116 0.000 2.632 3 S HA 0.207 4.676 4.470 -0.001 0.000 0.267 3 S C 0.900 175.553 174.600 0.089 0.000 1.276 3 S CA -0.384 57.820 58.200 0.005 0.000 0.998 3 S CB 1.104 64.294 63.200 -0.017 0.000 0.953 3 S HN 0.619 nan 8.310 nan 0.000 0.547 4 E N 1.734 122.028 120.200 0.158 0.000 2.118 4 E HA -0.045 4.305 4.350 -0.001 0.000 0.195 4 E C 1.993 178.686 176.600 0.154 0.000 0.992 4 E CA 1.922 58.451 56.400 0.216 0.000 0.804 4 E CB -1.148 28.634 29.700 0.136 0.000 0.741 4 E HN 0.860 nan 8.360 nan 0.000 0.458 5 G N 0.213 109.056 108.800 0.071 0.000 2.422 5 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 5 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 5 G C 1.407 176.317 174.900 0.017 0.000 1.146 5 G CA 0.890 46.012 45.100 0.037 0.000 0.769 5 G HN 0.383 nan 8.290 nan 0.000 0.547 6 E N -0.485 119.688 120.200 -0.045 0.000 2.072 6 E HA -0.105 4.245 4.350 -0.001 0.000 0.190 6 E C 2.204 178.741 176.600 -0.105 0.000 0.982 6 E CA 0.596 56.914 56.400 -0.136 0.000 0.803 6 E CB -0.197 29.337 29.700 -0.276 0.000 0.755 6 E HN 0.709 nan 8.360 nan 0.000 0.453 7 W N 1.497 122.805 121.300 0.013 0.000 2.363 7 W HA -0.166 4.493 4.660 -0.000 0.000 0.296 7 W C 2.534 179.074 176.519 0.036 0.000 1.212 7 W CA 0.255 57.611 57.345 0.018 0.000 1.260 7 W CB 0.080 29.547 29.460 0.012 0.000 1.131 7 W HN 0.052 nan 8.180 nan 0.000 0.530 8 Q N 0.300 120.251 119.800 0.250 0.000 2.124 8 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 8 Q C 2.189 178.290 176.000 0.168 0.000 0.977 8 Q CA 1.389 57.296 55.803 0.174 0.000 0.850 8 Q CB -0.983 27.817 28.738 0.103 0.000 0.901 8 Q HN 0.458 nan 8.270 nan 0.000 0.429 9 L N -0.379 120.920 121.223 0.127 0.000 2.093 9 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 9 L C 2.429 179.419 176.870 0.199 0.000 1.085 9 L CA 0.626 55.547 54.840 0.135 0.000 0.755 9 L CB -0.505 41.589 42.059 0.057 0.000 0.904 9 L HN 0.016 nan 8.230 nan 0.000 0.435 10 V N -0.145 119.880 119.914 0.185 0.000 2.307 10 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 10 V C 2.341 178.596 176.094 0.268 0.000 1.045 10 V CA 1.284 63.716 62.300 0.221 0.000 1.024 10 V CB -0.343 31.602 31.823 0.204 0.000 0.651 10 V HN 0.304 nan 8.190 nan 0.000 0.449 11 L N -0.354 121.030 121.223 0.268 0.000 2.291 11 L HA -0.113 4.226 4.340 -0.001 0.000 0.214 11 L C 2.341 179.358 176.870 0.244 0.000 1.120 11 L CA 1.859 56.849 54.840 0.250 0.000 0.799 11 L CB -1.748 40.428 42.059 0.194 0.000 0.925 11 L HN 0.524 nan 8.230 nan 0.000 0.446 12 H N -0.255 118.897 119.070 0.138 0.000 2.326 12 H HA -0.105 4.451 4.556 -0.001 0.000 0.301 12 H C 2.159 177.524 175.328 0.061 0.000 1.081 12 H CA 1.842 57.944 56.048 0.089 0.000 1.334 12 H CB 0.061 29.868 29.762 0.076 0.000 1.385 12 H HN 0.001 nan 8.280 nan 0.000 0.504 13 V N 0.323 120.246 119.914 0.016 0.000 2.719 13 V HA -0.124 3.995 4.120 -0.001 0.000 0.252 13 V C 2.071 178.069 176.094 -0.161 0.000 1.065 13 V CA 1.480 63.703 62.300 -0.128 0.000 1.086 13 V CB -0.569 31.305 31.823 0.084 0.000 0.700 13 V HN 0.689 nan 8.190 nan 0.000 0.467 14 W N 0.480 121.692 121.300 -0.146 0.000 2.402 14 W HA -0.140 4.519 4.660 -0.001 0.000 0.286 14 W C 2.232 178.637 176.519 -0.191 0.000 1.221 14 W CA 1.433 58.683 57.345 -0.159 0.000 1.257 14 W CB -0.191 29.229 29.460 -0.067 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 A N 0.801 123.572 122.820 -0.082 0.000 1.972 15 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 15 A C 1.955 179.374 177.584 -0.275 0.000 1.169 15 A CA 1.534 53.488 52.037 -0.139 0.000 0.635 15 A CB -0.516 18.441 19.000 -0.072 0.000 0.810 15 A HN 0.075 nan 8.150 nan 0.000 0.446 16 K N -0.331 119.836 120.400 -0.389 0.000 2.103 16 K HA 0.022 4.341 4.320 -0.001 0.000 0.204 16 K C 1.945 178.251 176.600 -0.490 0.000 1.052 16 K CA 1.142 57.181 56.287 -0.413 0.000 0.945 16 K CB -1.010 31.139 32.500 -0.586 0.000 0.722 16 K HN 0.340 nan 8.250 nan 0.000 0.443 17 V N 2.188 121.633 119.914 -0.781 0.000 2.392 17 V HA -0.208 3.912 4.120 -0.001 0.000 0.249 17 V C 1.924 177.507 176.094 -0.853 0.000 1.059 17 V CA 1.679 63.285 62.300 -1.158 0.000 1.051 17 V CB -0.505 30.416 31.823 -1.504 0.000 0.658 17 V HN 0.382 nan 8.190 nan 0.000 0.455 18 E N 0.150 119.952 120.200 -0.663 0.000 2.472 18 E HA -0.104 4.245 4.350 -0.001 0.000 0.200 18 E C 2.123 178.595 176.600 -0.213 0.000 1.046 18 E CA 0.831 57.001 56.400 -0.384 0.000 0.871 18 E CB -0.198 29.348 29.700 -0.257 0.000 0.806 18 E HN 0.638 nan 8.360 nan 0.000 0.533 19 A N 1.326 124.031 122.820 -0.192 0.000 2.119 19 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 19 A C 0.904 178.467 177.584 -0.037 0.000 1.153 19 A CA 0.919 52.906 52.037 -0.084 0.000 0.692 19 A CB 0.316 19.285 19.000 -0.052 0.000 0.799 19 A HN 0.110 nan 8.150 nan 0.000 0.458 20 D N -1.563 118.821 120.400 -0.027 0.000 2.823 20 D HA 0.168 4.807 4.640 -0.001 0.000 0.255 20 D C 0.487 176.839 176.300 0.088 0.000 1.257 20 D CA 0.100 54.133 54.000 0.056 0.000 0.803 20 D CB 0.380 41.248 40.800 0.113 0.000 1.384 20 D HN -0.087 nan 8.370 nan 0.000 0.541 21 V N 2.653 122.555 119.914 -0.020 0.000 2.343 21 V HA -0.127 3.992 4.120 -0.001 0.000 0.247 21 V C 2.087 178.206 176.094 0.041 0.000 1.051 21 V CA 2.730 65.009 62.300 -0.035 0.000 1.036 21 V CB -0.330 31.467 31.823 -0.043 0.000 0.654 21 V HN 0.517 nan 8.190 nan 0.000 0.451 22 A N 0.081 122.924 122.820 0.039 0.000 1.877 22 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 22 A C 2.393 179.999 177.584 0.037 0.000 1.186 22 A CA 2.020 54.081 52.037 0.039 0.000 0.620 22 A CB -1.526 17.488 19.000 0.025 0.000 0.822 22 A HN 0.694 nan 8.150 nan 0.000 0.443 23 G N -1.316 107.501 108.800 0.028 0.000 2.418 23 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 23 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 23 G C 1.389 176.249 174.900 -0.067 0.000 1.158 23 G CA 1.320 46.400 45.100 -0.033 0.000 0.771 23 G HN 0.686 nan 8.290 nan 0.000 0.545 24 H N 0.160 119.192 119.070 -0.063 0.000 2.389 24 H HA 0.055 4.610 4.556 -0.001 0.000 0.299 24 H C 2.804 178.106 175.328 -0.044 0.000 1.081 24 H CA 1.208 57.210 56.048 -0.077 0.000 1.345 24 H CB -0.332 29.350 29.762 -0.134 0.000 1.393 24 H HN 0.351 nan 8.280 nan 0.000 0.520 25 G N 0.182 109.051 108.800 0.115 0.000 2.446 25 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 25 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 25 G C 1.487 176.484 174.900 0.161 0.000 1.168 25 G CA 0.749 45.940 45.100 0.151 0.000 0.771 25 G HN 0.401 nan 8.290 nan 0.000 0.551 26 Q N 0.049 119.894 119.800 0.075 0.000 2.020 26 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 26 Q C 2.350 178.352 176.000 0.003 0.000 0.982 26 Q CA 1.475 57.300 55.803 0.037 0.000 0.838 26 Q CB -0.158 28.576 28.738 -0.007 0.000 0.899 26 Q HN 0.334 nan 8.270 nan 0.000 0.423 27 D N 0.542 120.919 120.400 -0.039 0.000 2.123 27 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 27 D C 1.834 178.086 176.300 -0.081 0.000 0.992 27 D CA 1.035 54.995 54.000 -0.066 0.000 0.833 27 D CB -0.200 40.538 40.800 -0.102 0.000 0.954 27 D HN 0.252 nan 8.370 nan 0.000 0.455 28 I N -0.677 119.835 120.570 -0.097 0.000 2.179 28 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 28 I C 2.163 178.063 176.117 -0.362 0.000 1.088 28 I CA 0.991 62.162 61.300 -0.215 0.000 1.357 28 I CB -0.241 37.605 38.000 -0.257 0.000 1.051 28 I HN 0.078 nan 8.210 nan 0.000 0.409 29 W N 0.690 121.827 121.300 -0.272 0.000 2.402 29 W HA -0.061 4.598 4.660 -0.001 0.000 0.286 29 W C 2.389 178.518 176.519 -0.650 0.000 1.221 29 W CA 0.629 57.633 57.345 -0.568 0.000 1.257 29 W CB -0.229 28.896 29.460 -0.559 0.000 1.120 29 W HN 0.035 nan 8.180 nan 0.000 0.551 30 I N -0.012 120.484 120.570 -0.123 0.000 2.252 30 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 30 I C 2.602 178.667 176.117 -0.087 0.000 1.102 30 I CA 1.082 62.353 61.300 -0.048 0.000 1.385 30 I CB -0.416 37.572 38.000 -0.019 0.000 1.064 30 I HN -0.132 nan 8.210 nan 0.000 0.414 31 R N 1.447 121.860 120.500 -0.145 0.000 2.081 31 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 31 R C 2.113 178.307 176.300 -0.176 0.000 1.131 31 R CA 1.644 57.639 56.100 -0.176 0.000 0.960 31 R CB -0.821 29.358 30.300 -0.202 0.000 0.856 31 R HN 0.258 nan 8.270 nan 0.000 0.436 32 L N -0.399 120.690 121.223 -0.223 0.000 1.994 32 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 32 L C 1.806 178.688 176.870 0.019 0.000 1.071 32 L CA 1.779 56.526 54.840 -0.154 0.000 0.745 32 L CB -0.707 41.159 42.059 -0.322 0.000 0.892 32 L HN 0.132 nan 8.230 nan 0.000 0.431 33 F N 0.076 120.049 119.950 0.038 0.000 2.216 33 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 33 F C 2.391 178.169 175.800 -0.037 0.000 1.085 33 F CA 0.879 58.895 58.000 0.027 0.000 1.326 33 F CB -1.006 38.008 39.000 0.023 0.000 1.027 33 F HN 0.100 nan 8.300 nan 0.000 0.497 34 K N -0.252 120.207 120.400 0.098 0.000 2.116 34 K HA 0.033 4.352 4.320 -0.001 0.000 0.203 34 K C 2.176 178.709 176.600 -0.113 0.000 1.052 34 K CA 0.996 57.276 56.287 -0.012 0.000 0.952 34 K CB -0.536 31.937 32.500 -0.046 0.000 0.729 34 K HN 0.149 nan 8.250 nan 0.000 0.446 35 S N -0.042 115.537 115.700 -0.203 0.000 2.425 35 S HA -0.019 4.450 4.470 -0.001 0.000 0.225 35 S C 0.424 174.583 174.600 -0.735 0.000 1.024 35 S CA 0.552 58.478 58.200 -0.457 0.000 0.951 35 S CB 0.031 62.914 63.200 -0.528 0.000 0.796 35 S HN 0.293 nan 8.310 nan 0.000 0.498 36 H N -0.214 118.759 119.070 -0.163 0.000 2.488 36 H HA 0.257 4.812 4.556 -0.001 0.000 0.237 36 H C -2.399 172.909 175.328 -0.034 0.000 1.395 36 H CA -1.651 54.274 56.048 -0.205 0.000 1.491 36 H CB 0.886 30.384 29.762 -0.440 0.000 1.567 36 H HN 0.108 nan 8.280 nan 0.000 0.508 37 P HA -0.235 nan 4.420 nan 0.000 0.217 37 P C 1.784 179.143 177.300 0.099 0.000 1.148 37 P CA 1.348 64.494 63.100 0.078 0.000 0.834 37 P CB 0.413 32.132 31.700 0.031 0.000 0.783 38 E N -0.289 119.976 120.200 0.108 0.000 2.204 38 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 38 E C 1.444 178.136 176.600 0.154 0.000 0.990 38 E CA 2.044 58.529 56.400 0.142 0.000 0.821 38 E CB -1.643 28.174 29.700 0.194 0.000 0.750 38 E HN 0.336 nan 8.360 nan 0.000 0.477 39 T N -0.371 114.242 114.554 0.098 0.000 2.915 39 T HA -0.090 4.260 4.350 -0.001 0.000 0.269 39 T C 1.935 176.912 174.700 0.461 0.000 1.071 39 T CA 0.842 63.055 62.100 0.189 0.000 1.132 39 T CB -0.315 68.698 68.868 0.241 0.000 0.878 39 T HN 0.113 nan 8.240 nan 0.000 0.479 40 L N 1.517 122.889 121.223 0.250 0.000 2.191 40 L HA 0.048 4.387 4.340 -0.001 0.000 0.212 40 L C 2.289 179.243 176.870 0.139 0.000 1.103 40 L CA 1.619 56.416 54.840 -0.071 0.000 0.769 40 L CB -0.764 41.048 42.059 -0.411 0.000 0.908 40 L HN 0.142 nan 8.230 nan 0.000 0.438 41 E N -0.145 120.154 120.200 0.165 0.000 2.333 41 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 41 E C 1.689 178.390 176.600 0.169 0.000 1.007 41 E CA 0.517 57.007 56.400 0.150 0.000 0.845 41 E CB -0.152 29.634 29.700 0.144 0.000 0.766 41 E HN 0.484 nan 8.360 nan 0.000 0.507 42 K N 0.019 120.559 120.400 0.233 0.000 2.432 42 K HA 0.039 4.358 4.320 -0.001 0.000 0.196 42 K C 0.280 176.799 176.600 -0.135 0.000 1.038 42 K CA 0.169 56.498 56.287 0.070 0.000 0.986 42 K CB -0.103 32.445 32.500 0.080 0.000 0.782 42 K HN 0.066 nan 8.250 nan 0.000 0.485 43 F N 1.856 121.836 119.950 0.050 0.000 2.293 43 F HA 0.187 4.713 4.527 -0.001 0.000 0.370 43 F C 0.946 176.685 175.800 -0.102 0.000 1.090 43 F CA -0.858 57.114 58.000 -0.047 0.000 1.133 43 F CB 1.028 40.058 39.000 0.050 0.000 1.360 43 F HN -0.136 nan 8.300 nan 0.000 0.489 44 D N 1.200 121.597 120.400 -0.005 0.000 2.309 44 D HA -0.146 4.493 4.640 -0.001 0.000 0.212 44 D C 2.211 178.465 176.300 -0.077 0.000 0.968 44 D CA 0.902 54.886 54.000 -0.027 0.000 0.882 44 D CB 0.061 40.830 40.800 -0.053 0.000 0.918 44 D HN 0.484 nan 8.370 nan 0.000 0.503 45 R N -0.561 119.807 120.500 -0.220 0.000 2.200 45 R HA -0.018 4.322 4.340 -0.001 0.000 0.208 45 R C 0.812 176.872 176.300 -0.400 0.000 1.033 45 R CA 0.713 56.549 56.100 -0.440 0.000 1.000 45 R CB 0.136 29.959 30.300 -0.795 0.000 0.906 45 R HN 0.036 nan 8.270 nan 0.000 0.462 46 F N 0.012 120.014 119.950 0.087 0.000 2.746 46 F HA 0.209 4.736 4.527 -0.001 0.000 0.320 46 F C 1.258 176.975 175.800 -0.139 0.000 1.097 46 F CA -0.490 57.472 58.000 -0.062 0.000 1.195 46 F CB 0.298 39.129 39.000 -0.282 0.000 1.056 46 F HN -0.070 nan 8.300 nan 0.000 0.562 47 K N 1.093 121.576 120.400 0.139 0.000 2.442 47 K HA -0.201 4.118 4.320 -0.001 0.000 0.199 47 K C 1.418 178.048 176.600 0.050 0.000 1.044 47 K CA 1.898 58.217 56.287 0.054 0.000 0.941 47 K CB -0.787 31.759 32.500 0.077 0.000 0.759 47 K HN 0.442 nan 8.250 nan 0.000 0.472 48 H N 0.802 119.870 119.070 -0.004 0.000 2.544 48 H HA 0.167 4.722 4.556 -0.001 0.000 0.269 48 H C 0.546 175.869 175.328 -0.008 0.000 0.970 48 H CA -0.354 55.691 56.048 -0.005 0.000 1.219 48 H CB -0.506 29.256 29.762 0.000 0.000 1.421 48 H HN 0.070 nan 8.280 nan 0.000 0.555 49 L N 2.169 123.074 121.223 -0.529 0.000 2.513 49 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 49 L C 1.150 177.917 176.870 -0.171 0.000 1.187 49 L CA 0.247 54.869 54.840 -0.364 0.000 0.895 49 L CB 0.785 42.637 42.059 -0.346 0.000 1.147 49 L HN 0.174 nan 8.230 nan 0.000 0.483 50 K N 0.924 121.262 120.400 -0.102 0.000 2.313 50 K HA 0.091 4.411 4.320 -0.001 0.000 0.197 50 K C 0.630 177.203 176.600 -0.045 0.000 1.061 50 K CA 0.501 56.755 56.287 -0.056 0.000 0.980 50 K CB 0.531 33.015 32.500 -0.027 0.000 0.888 50 K HN 0.792 nan 8.250 nan 0.000 0.502 51 T N -2.458 112.069 114.554 -0.044 0.000 2.907 51 T HA 0.214 4.563 4.350 -0.001 0.000 0.290 51 T C 0.789 175.473 174.700 -0.027 0.000 1.066 51 T CA -0.891 61.191 62.100 -0.029 0.000 1.012 51 T CB 2.327 71.182 68.868 -0.022 0.000 1.184 51 T HN 0.051 nan 8.240 nan 0.000 0.522 52 E N 0.272 120.462 120.200 -0.017 0.000 2.110 52 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 52 E C 2.215 178.804 176.600 -0.018 0.000 0.988 52 E CA 1.225 57.618 56.400 -0.012 0.000 0.804 52 E CB -0.477 29.216 29.700 -0.013 0.000 0.745 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 A N 1.311 124.120 122.820 -0.019 0.000 1.902 53 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 53 A C 1.917 179.488 177.584 -0.022 0.000 1.181 53 A CA 1.730 53.756 52.037 -0.019 0.000 0.623 53 A CB -0.515 18.476 19.000 -0.015 0.000 0.818 53 A HN 0.340 nan 8.150 nan 0.000 0.443 54 E N -0.679 119.504 120.200 -0.028 0.000 2.106 54 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 54 E C 2.073 178.643 176.600 -0.051 0.000 0.984 54 E CA 1.311 57.689 56.400 -0.036 0.000 0.806 54 E CB -0.293 29.375 29.700 -0.052 0.000 0.750 54 E HN 0.679 nan 8.360 nan 0.000 0.458 55 M N 0.662 120.229 119.600 -0.054 0.000 2.132 55 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 55 M C 2.386 178.656 176.300 -0.050 0.000 1.065 55 M CA 1.315 56.579 55.300 -0.060 0.000 1.122 55 M CB -0.127 32.465 32.600 -0.013 0.000 1.365 55 M HN -0.106 nan 8.290 nan 0.000 0.411 56 K N 0.258 120.639 120.400 -0.032 0.000 2.211 56 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 56 K C 1.615 178.200 176.600 -0.025 0.000 1.050 56 K CA 1.224 57.494 56.287 -0.029 0.000 0.945 56 K CB 0.034 32.519 32.500 -0.024 0.000 0.732 56 K HN 0.304 nan 8.250 nan 0.000 0.451 57 A N 0.081 122.888 122.820 -0.021 0.000 2.238 57 A HA 0.057 4.376 4.320 -0.001 0.000 0.210 57 A C 0.782 178.364 177.584 -0.002 0.000 1.179 57 A CA 0.022 52.054 52.037 -0.009 0.000 0.827 57 A CB 0.150 19.148 19.000 -0.004 0.000 0.856 57 A HN 0.176 nan 8.150 nan 0.000 0.488 58 S N 0.199 115.890 115.700 -0.015 0.000 2.430 58 S HA 0.179 4.649 4.470 -0.001 0.000 0.282 58 S C 1.008 175.611 174.600 0.006 0.000 1.186 58 S CA -0.068 58.133 58.200 0.002 0.000 1.060 58 S CB 0.708 63.890 63.200 -0.029 0.000 0.966 58 S HN 0.485 nan 8.310 nan 0.000 0.501 59 E N 3.865 124.087 120.200 0.036 0.000 2.106 59 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 59 E C 1.217 177.854 176.600 0.063 0.000 0.984 59 E CA 1.663 58.087 56.400 0.040 0.000 0.806 59 E CB -0.039 29.688 29.700 0.045 0.000 0.750 59 E HN 0.757 nan 8.360 nan 0.000 0.458 60 D N -0.277 120.191 120.400 0.113 0.000 2.144 60 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 60 D C 1.885 178.299 176.300 0.189 0.000 0.978 60 D CA 0.742 54.861 54.000 0.199 0.000 0.833 60 D CB -0.048 40.936 40.800 0.307 0.000 0.961 60 D HN 0.214 nan 8.370 nan 0.000 0.470 61 L N 1.521 122.719 121.223 -0.042 0.000 2.093 61 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 61 L C 2.141 178.899 176.870 -0.186 0.000 1.085 61 L CA 1.654 56.221 54.840 -0.456 0.000 0.755 61 L CB -0.414 41.263 42.059 -0.637 0.000 0.904 61 L HN -0.164 nan 8.230 nan 0.000 0.435 62 K N -0.370 119.990 120.400 -0.068 0.000 2.026 62 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 62 K C 2.096 178.712 176.600 0.027 0.000 1.048 62 K CA 1.653 57.932 56.287 -0.014 0.000 0.929 62 K CB -0.044 32.457 32.500 0.002 0.000 0.713 62 K HN 0.324 nan 8.250 nan 0.000 0.439 63 K N -0.665 119.771 120.400 0.059 0.000 2.057 63 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 63 K C 2.229 178.900 176.600 0.117 0.000 1.049 63 K CA 1.754 58.095 56.287 0.089 0.000 0.931 63 K CB -0.338 32.228 32.500 0.110 0.000 0.714 63 K HN 0.294 nan 8.250 nan 0.000 0.440 64 H N 0.265 119.351 119.070 0.027 0.000 2.423 64 H HA -0.029 4.526 4.556 -0.001 0.000 0.297 64 H C 1.989 177.321 175.328 0.007 0.000 1.075 64 H CA 1.668 57.726 56.048 0.018 0.000 1.342 64 H CB -0.400 29.357 29.762 -0.009 0.000 1.395 64 H HN 0.263 nan 8.280 nan 0.000 0.530 65 G N -0.355 108.423 108.800 -0.037 0.000 2.422 65 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 65 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 65 G C 1.815 176.781 174.900 0.110 0.000 1.146 65 G CA 1.074 46.245 45.100 0.117 0.000 0.769 65 G HN 0.376 nan 8.290 nan 0.000 0.547 66 V N 0.914 120.866 119.914 0.063 0.000 2.358 66 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 66 V C 3.151 179.278 176.094 0.056 0.000 1.047 66 V CA 2.314 64.651 62.300 0.061 0.000 1.035 66 V CB -0.873 30.981 31.823 0.052 0.000 0.658 66 V HN 0.381 nan 8.190 nan 0.000 0.452 67 T N 0.043 114.611 114.554 0.025 0.000 2.720 67 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 67 T C 1.942 176.658 174.700 0.026 0.000 1.037 67 T CA 1.709 63.823 62.100 0.023 0.000 1.144 67 T CB -0.238 68.639 68.868 0.014 0.000 0.864 67 T HN 0.282 nan 8.240 nan 0.000 0.444 68 V N 1.444 121.352 119.914 -0.009 0.000 2.295 68 V HA -0.090 4.029 4.120 -0.001 0.000 0.246 68 V C 2.493 178.670 176.094 0.138 0.000 1.049 68 V CA 1.452 63.813 62.300 0.103 0.000 1.024 68 V CB -0.635 31.354 31.823 0.276 0.000 0.648 68 V HN 0.440 nan 8.190 nan 0.000 0.447 69 L N -0.399 120.922 121.223 0.163 0.000 2.141 69 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 69 L C 2.583 179.593 176.870 0.234 0.000 1.094 69 L CA 1.652 56.626 54.840 0.223 0.000 0.763 69 L CB -0.893 41.276 42.059 0.182 0.000 0.908 69 L HN 0.378 nan 8.230 nan 0.000 0.437 70 T N -0.053 114.590 114.554 0.149 0.000 2.777 70 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 70 T C 2.025 176.782 174.700 0.096 0.000 1.040 70 T CA 1.273 63.450 62.100 0.129 0.000 1.141 70 T CB -0.120 68.802 68.868 0.090 0.000 0.868 70 T HN 0.436 nan 8.240 nan 0.000 0.444 71 A N 1.159 124.023 122.820 0.074 0.000 1.930 71 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 71 A C 2.215 179.783 177.584 -0.027 0.000 1.175 71 A CA 1.128 53.189 52.037 0.041 0.000 0.627 71 A CB -0.710 18.328 19.000 0.064 0.000 0.815 71 A HN 0.404 nan 8.150 nan 0.000 0.443 72 L N 0.051 121.240 121.223 -0.057 0.000 2.093 72 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 72 L C 2.355 179.025 176.870 -0.333 0.000 1.085 72 L CA 2.146 56.842 54.840 -0.241 0.000 0.755 72 L CB -0.998 40.912 42.059 -0.248 0.000 0.904 72 L HN 0.285 nan 8.230 nan 0.000 0.435 73 G N -0.979 107.727 108.800 -0.157 0.000 2.422 73 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 73 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 73 G C 1.598 176.398 174.900 -0.167 0.000 1.146 73 G CA 0.748 45.718 45.100 -0.216 0.000 0.769 73 G HN 0.612 nan 8.290 nan 0.000 0.547 74 A N 0.578 123.359 122.820 -0.065 0.000 1.933 74 A HA 0.083 4.403 4.320 -0.001 0.000 0.218 74 A C 2.385 179.926 177.584 -0.073 0.000 1.175 74 A CA 1.168 53.179 52.037 -0.043 0.000 0.628 74 A CB -0.289 18.710 19.000 -0.001 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.422 120.086 120.570 -0.105 0.000 2.202 75 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 75 I C 2.325 178.389 176.117 -0.088 0.000 1.091 75 I CA 1.052 62.310 61.300 -0.070 0.000 1.368 75 I CB -0.324 37.597 38.000 -0.130 0.000 1.058 75 I HN 0.278 nan 8.210 nan 0.000 0.410 76 L N 0.491 121.585 121.223 -0.216 0.000 2.079 76 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 76 L C 2.337 179.061 176.870 -0.243 0.000 1.081 76 L CA 1.480 56.200 54.840 -0.200 0.000 0.752 76 L CB -0.579 41.236 42.059 -0.407 0.000 0.896 76 L HN 0.191 nan 8.230 nan 0.000 0.433 77 K N -0.295 119.977 120.400 -0.213 0.000 2.442 77 K HA -0.097 4.222 4.320 -0.001 0.000 0.198 77 K C 1.769 178.240 176.600 -0.215 0.000 1.042 77 K CA 0.517 56.697 56.287 -0.177 0.000 0.958 77 K CB 0.092 32.537 32.500 -0.092 0.000 0.766 77 K HN 0.109 nan 8.250 nan 0.000 0.474 78 K N 0.870 121.146 120.400 -0.208 0.000 2.432 78 K HA 0.008 4.327 4.320 -0.001 0.000 0.196 78 K C 0.023 176.418 176.600 -0.342 0.000 1.038 78 K CA 0.383 56.566 56.287 -0.174 0.000 0.986 78 K CB 0.166 32.639 32.500 -0.044 0.000 0.782 78 K HN 0.083 nan 8.250 nan 0.000 0.485 79 K N -0.115 119.827 120.400 -0.763 0.000 3.148 79 K HA -0.255 4.065 4.320 -0.001 0.000 0.267 79 K C 0.646 176.700 176.600 -0.911 0.000 0.996 79 K CA 0.311 55.618 56.287 -1.633 0.000 0.737 79 K CB -1.825 29.890 32.500 -1.309 0.000 1.308 79 K HN 0.516 nan 8.250 nan 0.000 0.470 80 G N -0.160 108.347 108.800 -0.487 0.000 2.258 80 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.233 80 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.233 80 G C -0.060 174.396 174.900 -0.740 0.000 1.006 80 G CA 0.165 45.013 45.100 -0.421 0.000 0.620 80 G HN 0.543 nan 8.290 nan 0.000 0.511 81 H N 1.607 120.466 119.070 -0.352 0.000 2.640 81 H HA 0.241 4.797 4.556 -0.000 0.000 0.220 81 H C 1.162 176.399 175.328 -0.151 0.000 1.852 81 H CA 0.654 56.560 56.048 -0.236 0.000 1.275 81 H CB -0.705 28.965 29.762 -0.154 0.000 1.675 81 H HN 0.838 nan 8.280 nan 0.000 0.523 82 H N -0.779 118.315 119.070 0.041 0.000 2.487 82 H HA 0.157 4.712 4.556 -0.001 0.000 0.290 82 H C 0.358 175.716 175.328 0.049 0.000 1.081 82 H CA -0.239 55.832 56.048 0.039 0.000 1.116 82 H CB 0.537 30.323 29.762 0.040 0.000 1.560 82 H HN 0.157 nan 8.280 nan 0.000 0.548 83 E N 2.378 122.706 120.200 0.213 0.000 2.049 83 E HA -0.193 4.157 4.350 -0.001 0.000 0.198 83 E C 2.477 179.151 176.600 0.125 0.000 1.007 83 E CA 1.947 58.448 56.400 0.167 0.000 0.809 83 E CB -0.255 29.503 29.700 0.096 0.000 0.749 83 E HN 0.622 nan 8.360 nan 0.000 0.450 84 A N 0.700 123.580 122.820 0.100 0.000 1.933 84 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 84 A C 1.935 179.567 177.584 0.080 0.000 1.175 84 A CA 1.693 53.776 52.037 0.076 0.000 0.628 84 A CB -0.427 18.607 19.000 0.058 0.000 0.814 84 A HN 0.131 nan 8.150 nan 0.000 0.444 85 E N 0.005 120.262 120.200 0.095 0.000 2.152 85 E HA -0.005 4.345 4.350 -0.001 0.000 0.192 85 E C 1.827 178.476 176.600 0.082 0.000 0.983 85 E CA 0.617 57.067 56.400 0.084 0.000 0.818 85 E CB -0.247 29.503 29.700 0.082 0.000 0.758 85 E HN 0.626 nan 8.360 nan 0.000 0.467 86 L N 0.413 121.685 121.223 0.083 0.000 2.240 86 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 86 L C 2.024 178.934 176.870 0.067 0.000 1.106 86 L CA 0.793 55.667 54.840 0.057 0.000 0.793 86 L CB -0.269 41.798 42.059 0.012 0.000 0.927 86 L HN 0.092 nan 8.230 nan 0.000 0.446 87 K N 0.493 120.937 120.400 0.074 0.000 2.009 87 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 87 K C -0.338 176.310 176.600 0.080 0.000 1.049 87 K CA 1.707 58.037 56.287 0.072 0.000 0.929 87 K CB -1.209 31.328 32.500 0.062 0.000 0.714 87 K HN 0.313 nan 8.250 nan 0.000 0.440 88 P HA -0.150 nan 4.420 nan 0.000 0.219 88 P C 1.498 178.878 177.300 0.134 0.000 1.150 88 P CA 1.001 64.156 63.100 0.092 0.000 0.814 88 P CB 0.097 31.849 31.700 0.086 0.000 0.787 89 L N 0.334 121.642 121.223 0.140 0.000 2.056 89 L HA 0.017 4.356 4.340 -0.001 0.000 0.207 89 L C 2.574 179.572 176.870 0.214 0.000 1.078 89 L CA 1.871 56.816 54.840 0.175 0.000 0.749 89 L CB -1.512 40.610 42.059 0.104 0.000 0.901 89 L HN -0.100 nan 8.230 nan 0.000 0.433 90 A N -1.134 121.787 122.820 0.168 0.000 1.898 90 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 90 A C 2.306 180.016 177.584 0.210 0.000 1.181 90 A CA 1.767 53.954 52.037 0.251 0.000 0.620 90 A CB -0.674 18.442 19.000 0.194 0.000 0.819 90 A HN 0.629 nan 8.150 nan 0.000 0.442 91 Q N 0.359 120.231 119.800 0.120 0.000 2.050 91 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 91 Q C 2.305 178.294 176.000 -0.019 0.000 0.980 91 Q CA 2.491 58.313 55.803 0.031 0.000 0.840 91 Q CB -0.229 28.521 28.738 0.021 0.000 0.898 91 Q HN 0.773 nan 8.270 nan 0.000 0.424 92 S N -0.718 115.011 115.700 0.048 0.000 2.368 92 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 92 S C 1.538 176.026 174.600 -0.188 0.000 1.029 92 S CA 1.403 59.550 58.200 -0.089 0.000 0.988 92 S CB -0.586 62.647 63.200 0.055 0.000 0.838 92 S HN 0.538 nan 8.310 nan 0.000 0.462 93 H N 1.367 120.469 119.070 0.053 0.000 2.502 93 H HA 0.458 5.013 4.556 -0.001 0.000 0.283 93 H C 2.261 177.497 175.328 -0.154 0.000 1.015 93 H CA 0.937 57.069 56.048 0.140 0.000 1.298 93 H CB -0.302 29.659 29.762 0.332 0.000 1.411 93 H HN 0.602 nan 8.280 nan 0.000 0.556 94 A N -0.643 121.996 122.820 -0.301 0.000 1.956 94 A HA -0.007 4.312 4.320 -0.001 0.000 0.212 94 A C 2.118 179.200 177.584 -0.838 0.000 1.188 94 A CA 1.329 52.809 52.037 -0.927 0.000 0.675 94 A CB -0.189 18.241 19.000 -0.949 0.000 0.845 94 A HN 0.353 nan 8.150 nan 0.000 0.455 95 T N -0.946 113.324 114.554 -0.473 0.000 3.010 95 T HA 0.061 4.411 4.350 -0.001 0.000 0.252 95 T C 1.930 176.426 174.700 -0.341 0.000 1.047 95 T CA 1.300 63.181 62.100 -0.366 0.000 1.140 95 T CB 0.113 68.840 68.868 -0.235 0.000 0.885 95 T HN 0.465 nan 8.240 nan 0.000 0.464 96 K N 0.003 120.160 120.400 -0.406 0.000 2.172 96 K HA 0.011 4.330 4.320 -0.001 0.000 0.203 96 K C 2.120 178.479 176.600 -0.401 0.000 1.040 96 K CA 0.451 56.477 56.287 -0.435 0.000 0.974 96 K CB 0.112 32.258 32.500 -0.590 0.000 0.857 96 K HN 0.268 nan 8.250 nan 0.000 0.464 97 H N 1.108 120.027 119.070 -0.252 0.000 2.482 97 H HA 0.129 4.684 4.556 -0.001 0.000 0.286 97 H C -0.062 175.132 175.328 -0.225 0.000 1.017 97 H CA 0.635 56.527 56.048 -0.260 0.000 1.322 97 H CB 0.117 29.662 29.762 -0.361 0.000 1.426 97 H HN 0.145 nan 8.280 nan 0.000 0.546 98 K N 0.803 121.068 120.400 -0.224 0.000 3.619 98 K HA -0.120 4.199 4.320 -0.001 0.000 0.275 98 K C -0.904 175.651 176.600 -0.075 0.000 0.993 98 K CA 0.105 56.204 56.287 -0.314 0.000 0.787 98 K CB -1.181 31.192 32.500 -0.213 0.000 1.431 98 K HN 0.164 nan 8.250 nan 0.000 0.451 99 I N 2.258 122.853 120.570 0.042 0.000 2.307 99 I HA 0.207 4.377 4.170 -0.001 0.000 0.289 99 I C -1.377 174.932 176.117 0.319 0.000 1.021 99 I CA -2.629 58.792 61.300 0.203 0.000 1.224 99 I CB 0.335 38.563 38.000 0.379 0.000 1.376 99 I HN 0.075 nan 8.210 nan 0.000 0.470 100 P HA 0.150 nan 4.420 nan 0.000 0.272 100 P C 1.115 178.440 177.300 0.042 0.000 1.223 100 P CA -0.382 62.743 63.100 0.043 0.000 0.784 100 P CB 1.567 33.110 31.700 -0.262 0.000 0.923 101 I N 1.603 122.188 120.570 0.024 0.000 2.248 101 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 101 I C 2.324 178.367 176.117 -0.125 0.000 1.107 101 I CA 1.727 62.974 61.300 -0.088 0.000 1.373 101 I CB -1.252 36.662 38.000 -0.143 0.000 1.055 101 I HN 0.582 nan 8.210 nan 0.000 0.418 102 K N 0.248 120.543 120.400 -0.176 0.000 2.103 102 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 102 K C 2.168 178.478 176.600 -0.483 0.000 1.048 102 K CA 1.539 57.625 56.287 -0.335 0.000 0.930 102 K CB -0.117 32.203 32.500 -0.301 0.000 0.716 102 K HN 0.161 nan 8.250 nan 0.000 0.444 103 Y N 0.749 120.828 120.300 -0.368 0.000 2.439 103 Y HA -0.048 4.501 4.550 -0.001 0.000 0.292 103 Y C 1.843 177.717 175.900 -0.044 0.000 1.130 103 Y CA 0.466 58.459 58.100 -0.178 0.000 1.254 103 Y CB -0.243 38.289 38.460 0.121 0.000 1.000 103 Y HN 0.034 nan 8.280 nan 0.000 0.554 104 L N -0.685 120.603 121.223 0.108 0.000 2.217 104 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 104 L C 2.057 178.959 176.870 0.053 0.000 1.107 104 L CA 1.006 55.910 54.840 0.107 0.000 0.783 104 L CB -0.320 41.766 42.059 0.045 0.000 0.919 104 L HN 0.172 nan 8.230 nan 0.000 0.442 105 E N -0.168 119.999 120.200 -0.055 0.000 2.072 105 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 105 E C 2.139 178.791 176.600 0.086 0.000 0.982 105 E CA 0.972 57.352 56.400 -0.034 0.000 0.803 105 E CB -0.014 29.607 29.700 -0.132 0.000 0.755 105 E HN 0.301 nan 8.360 nan 0.000 0.453 106 F N 0.787 120.717 119.950 -0.034 0.000 2.171 106 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 106 F C 2.259 178.025 175.800 -0.057 0.000 1.090 106 F CA 0.596 58.519 58.000 -0.128 0.000 1.293 106 F CB -0.642 38.137 39.000 -0.369 0.000 1.013 106 F HN 0.030 nan 8.300 nan 0.000 0.486 107 I N -1.083 119.568 120.570 0.135 0.000 2.546 107 I HA -0.217 3.953 4.170 -0.001 0.000 0.255 107 I C 2.168 178.280 176.117 -0.007 0.000 1.163 107 I CA 0.722 62.008 61.300 -0.023 0.000 1.457 107 I CB -0.176 37.754 38.000 -0.117 0.000 1.092 107 I HN -0.029 nan 8.210 nan 0.000 0.434 108 S N 0.391 116.126 115.700 0.059 0.000 2.383 108 S HA -0.243 4.226 4.470 -0.001 0.000 0.227 108 S C 1.830 176.480 174.600 0.083 0.000 1.026 108 S CA 1.580 59.820 58.200 0.067 0.000 0.981 108 S CB -0.238 63.016 63.200 0.090 0.000 0.818 108 S HN 0.561 nan 8.310 nan 0.000 0.472 109 E N 1.338 121.603 120.200 0.108 0.000 2.072 109 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 109 E C 2.098 178.757 176.600 0.097 0.000 0.985 109 E CA 1.002 57.475 56.400 0.122 0.000 0.801 109 E CB -0.248 29.549 29.700 0.161 0.000 0.750 109 E HN 0.467 nan 8.360 nan 0.000 0.452 110 A N 1.097 123.942 122.820 0.042 0.000 1.930 110 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 110 A C 2.159 179.748 177.584 0.009 0.000 1.175 110 A CA 1.124 53.149 52.037 -0.020 0.000 0.627 110 A CB -0.530 18.391 19.000 -0.131 0.000 0.815 110 A HN 0.342 nan 8.150 nan 0.000 0.443 111 I N -0.466 120.103 120.570 -0.001 0.000 2.179 111 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 111 I C 2.268 178.413 176.117 0.048 0.000 1.088 111 I CA 1.301 62.612 61.300 0.018 0.000 1.357 111 I CB -0.268 37.752 38.000 0.034 0.000 1.051 111 I HN 0.294 nan 8.210 nan 0.000 0.409 112 I N -0.104 120.530 120.570 0.107 0.000 2.315 112 I HA -0.326 3.843 4.170 -0.001 0.000 0.248 112 I C 2.699 178.908 176.117 0.153 0.000 1.117 112 I CA 1.185 62.589 61.300 0.173 0.000 1.404 112 I CB -0.610 37.543 38.000 0.254 0.000 1.071 112 I HN 0.381 nan 8.210 nan 0.000 0.419 113 H N 0.875 119.978 119.070 0.055 0.000 2.357 113 H HA -0.108 4.448 4.556 -0.001 0.000 0.301 113 H C 2.224 177.572 175.328 0.033 0.000 1.082 113 H CA 1.839 57.918 56.048 0.052 0.000 1.342 113 H CB 0.063 29.834 29.762 0.014 0.000 1.389 113 H HN 0.126 nan 8.280 nan 0.000 0.511 114 V N 1.473 121.468 119.914 0.134 0.000 2.427 114 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 114 V C 3.022 179.066 176.094 -0.085 0.000 1.051 114 V CA 1.296 63.615 62.300 0.033 0.000 1.048 114 V CB -0.515 31.325 31.823 0.029 0.000 0.666 114 V HN 0.317 nan 8.190 nan 0.000 0.456 115 L N -0.567 120.559 121.223 -0.162 0.000 2.093 115 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 115 L C 2.604 179.261 176.870 -0.355 0.000 1.085 115 L CA 1.774 56.409 54.840 -0.342 0.000 0.755 115 L CB -0.910 40.609 42.059 -0.900 0.000 0.904 115 L HN 0.482 nan 8.230 nan 0.000 0.435 116 H N -0.014 118.874 119.070 -0.304 0.000 2.389 116 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 116 H C 2.210 177.487 175.328 -0.086 0.000 1.081 116 H CA 1.715 57.771 56.048 0.014 0.000 1.345 116 H CB 0.487 30.313 29.762 0.105 0.000 1.393 116 H HN 0.243 nan 8.280 nan 0.000 0.520 117 S N 0.260 115.851 115.700 -0.181 0.000 2.371 117 S HA -0.015 4.455 4.470 -0.001 0.000 0.224 117 S C 2.147 176.594 174.600 -0.256 0.000 1.029 117 S CA 0.747 58.808 58.200 -0.231 0.000 0.978 117 S CB 0.060 63.138 63.200 -0.203 0.000 0.833 117 S HN 0.466 nan 8.310 nan 0.000 0.466 118 R N 0.049 120.361 120.500 -0.312 0.000 2.210 118 R HA 0.146 4.485 4.340 -0.001 0.000 0.203 118 R C 0.137 176.015 176.300 -0.704 0.000 1.010 118 R CA 0.661 56.454 56.100 -0.512 0.000 1.008 118 R CB 0.150 30.062 30.300 -0.646 0.000 0.923 118 R HN 0.407 nan 8.270 nan 0.000 0.469 119 H N -0.008 118.997 119.070 -0.108 0.000 2.624 119 H HA 0.168 4.724 4.556 -0.001 0.000 0.233 119 H C -1.916 173.410 175.328 -0.003 0.000 1.376 119 H CA -1.665 54.349 56.048 -0.056 0.000 1.137 119 H CB 0.954 30.680 29.762 -0.060 0.000 1.867 119 H HN 0.071 nan 8.280 nan 0.000 0.547 120 P HA -0.142 nan 4.420 nan 0.000 0.216 120 P C 1.733 179.075 177.300 0.070 0.000 1.150 120 P CA 1.371 64.461 63.100 -0.016 0.000 0.843 120 P CB 0.016 31.640 31.700 -0.126 0.000 0.787 121 G N -0.407 108.436 108.800 0.073 0.000 2.471 121 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.219 121 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.219 121 G C 1.387 176.366 174.900 0.132 0.000 1.125 121 G CA 0.339 45.490 45.100 0.085 0.000 0.775 121 G HN 0.274 nan 8.290 nan 0.000 0.548 122 N N -0.749 118.062 118.700 0.184 0.000 2.200 122 N HA 0.164 4.904 4.740 -0.001 0.000 0.224 122 N C -0.936 174.769 175.510 0.325 0.000 1.179 122 N CA -0.263 52.924 53.050 0.228 0.000 0.877 122 N CB 0.773 39.354 38.487 0.157 0.000 1.072 122 N HN 0.201 nan 8.380 nan 0.000 0.519 123 F N 0.962 120.966 119.950 0.089 0.000 2.566 123 F HA 0.449 4.975 4.527 -0.001 0.000 0.347 123 F C 0.771 176.628 175.800 0.095 0.000 1.515 123 F CA -0.930 57.129 58.000 0.097 0.000 1.103 123 F CB 0.162 39.233 39.000 0.118 0.000 1.385 123 F HN -0.167 nan 8.300 nan 0.000 0.560 124 G N 0.476 109.274 108.800 -0.003 0.000 2.535 124 G HA2 0.401 4.361 3.960 -0.001 0.000 0.282 124 G HA3 0.401 4.361 3.960 -0.001 0.000 0.282 124 G C 1.054 175.865 174.900 -0.149 0.000 1.350 124 G CA -0.038 45.042 45.100 -0.033 0.000 1.039 124 G HN 0.512 nan 8.290 nan 0.000 0.509 125 A N -0.529 122.235 122.820 -0.094 0.000 1.883 125 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 125 A C 2.005 179.500 177.584 -0.148 0.000 1.186 125 A CA 2.340 54.306 52.037 -0.117 0.000 0.624 125 A CB -0.563 18.398 19.000 -0.064 0.000 0.822 125 A HN 0.538 nan 8.150 nan 0.000 0.444 126 D N -0.122 120.211 120.400 -0.112 0.000 2.117 126 D HA -0.037 4.603 4.640 -0.001 0.000 0.197 126 D C 2.224 178.442 176.300 -0.138 0.000 0.987 126 D CA 1.497 55.435 54.000 -0.104 0.000 0.829 126 D CB -0.423 40.338 40.800 -0.066 0.000 0.961 126 D HN 0.444 nan 8.370 nan 0.000 0.460 127 A N 0.714 123.434 122.820 -0.168 0.000 1.930 127 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 127 A C 2.139 179.490 177.584 -0.388 0.000 1.175 127 A CA 1.511 53.438 52.037 -0.183 0.000 0.627 127 A CB -0.609 18.335 19.000 -0.094 0.000 0.815 127 A HN 0.212 nan 8.150 nan 0.000 0.443 128 Q N -0.598 118.793 119.800 -0.682 0.000 2.119 128 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 128 Q C 2.011 177.848 176.000 -0.271 0.000 0.972 128 Q CA 1.441 56.786 55.803 -0.764 0.000 0.847 128 Q CB -0.462 27.867 28.738 -0.681 0.000 0.903 128 Q HN 0.589 nan 8.270 nan 0.000 0.433 129 G N 0.148 108.824 108.800 -0.207 0.000 2.422 129 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 129 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 129 G C 1.410 176.240 174.900 -0.117 0.000 1.146 129 G CA 0.778 45.802 45.100 -0.127 0.000 0.769 129 G HN 0.476 nan 8.290 nan 0.000 0.547 130 A N 0.226 122.969 122.820 -0.128 0.000 1.898 130 A HA 0.071 4.390 4.320 -0.001 0.000 0.216 130 A C 2.292 179.808 177.584 -0.113 0.000 1.181 130 A CA 2.109 54.062 52.037 -0.140 0.000 0.620 130 A CB -0.323 18.607 19.000 -0.117 0.000 0.819 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 M N 0.495 120.081 119.600 -0.023 0.000 2.175 131 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 131 M C 1.655 177.978 176.300 0.038 0.000 1.063 131 M CA 2.102 57.445 55.300 0.072 0.000 1.119 131 M CB -0.765 32.012 32.600 0.295 0.000 1.377 131 M HN 0.493 nan 8.290 nan 0.000 0.415 132 N N 0.017 118.728 118.700 0.018 0.000 2.120 132 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 132 N C 1.715 177.213 175.510 -0.019 0.000 1.024 132 N CA 1.647 54.707 53.050 0.016 0.000 0.852 132 N CB -0.174 38.315 38.487 0.002 0.000 1.003 132 N HN 0.454 nan 8.380 nan 0.000 0.424 133 K N -0.443 119.915 120.400 -0.070 0.000 2.057 133 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 133 K C 1.845 178.377 176.600 -0.113 0.000 1.049 133 K CA 1.208 57.432 56.287 -0.105 0.000 0.931 133 K CB -0.240 32.159 32.500 -0.170 0.000 0.714 133 K HN 0.279 nan 8.250 nan 0.000 0.440 134 A N 0.922 123.652 122.820 -0.150 0.000 1.930 134 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 134 A C 2.017 179.628 177.584 0.044 0.000 1.175 134 A CA 1.138 53.109 52.037 -0.110 0.000 0.627 134 A CB -0.462 18.464 19.000 -0.123 0.000 0.815 134 A HN 0.276 nan 8.150 nan 0.000 0.443 135 L N -0.823 120.425 121.223 0.041 0.000 2.156 135 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 135 L C 2.463 179.419 176.870 0.144 0.000 1.095 135 L CA 1.054 55.957 54.840 0.105 0.000 0.770 135 L CB -0.483 41.621 42.059 0.075 0.000 0.914 135 L HN 0.471 nan 8.230 nan 0.000 0.439 136 E N 0.087 120.327 120.200 0.068 0.000 2.106 136 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 136 E C 2.095 178.721 176.600 0.042 0.000 0.984 136 E CA 0.848 57.271 56.400 0.037 0.000 0.806 136 E CB -0.060 29.642 29.700 0.004 0.000 0.750 136 E HN 0.252 nan 8.360 nan 0.000 0.458 137 L N 0.826 122.092 121.223 0.072 0.000 2.017 137 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 137 L C 2.151 179.107 176.870 0.143 0.000 1.073 137 L CA 1.521 56.426 54.840 0.109 0.000 0.745 137 L CB -0.602 41.554 42.059 0.161 0.000 0.894 137 L HN 0.061 nan 8.230 nan 0.000 0.432 138 F N 0.671 120.626 119.950 0.007 0.000 2.069 138 F HA -0.243 4.284 4.527 0.000 0.000 0.298 138 F C 2.553 178.287 175.800 -0.111 0.000 1.113 138 F CA 1.952 59.896 58.000 -0.094 0.000 1.214 138 F CB -0.432 38.505 39.000 -0.105 0.000 0.978 138 F HN 0.028 nan 8.300 nan 0.000 0.474 139 R N 0.296 120.648 120.500 -0.247 0.000 2.096 139 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 139 R C 2.380 178.498 176.300 -0.303 0.000 1.127 139 R CA 1.607 57.481 56.100 -0.376 0.000 0.968 139 R CB -0.521 29.690 30.300 -0.149 0.000 0.861 139 R HN 0.348 nan 8.270 nan 0.000 0.440 140 K N 0.873 121.174 120.400 -0.165 0.000 2.057 140 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 140 K C 1.241 177.765 176.600 -0.127 0.000 1.049 140 K CA 1.841 58.057 56.287 -0.117 0.000 0.931 140 K CB 0.086 32.556 32.500 -0.050 0.000 0.714 140 K HN 0.003 nan 8.250 nan 0.000 0.440 141 D N 0.668 120.997 120.400 -0.118 0.000 2.183 141 D HA -0.098 4.541 4.640 -0.001 0.000 0.203 141 D C 1.877 178.070 176.300 -0.178 0.000 0.969 141 D CA 0.654 54.605 54.000 -0.080 0.000 0.842 141 D CB 0.053 40.885 40.800 0.053 0.000 0.957 141 D HN 0.196 nan 8.370 nan 0.000 0.484 142 I N 1.119 121.466 120.570 -0.371 0.000 2.315 142 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 142 I C 2.354 178.212 176.117 -0.433 0.000 1.117 142 I CA 0.556 61.582 61.300 -0.456 0.000 1.404 142 I CB -0.970 36.562 38.000 -0.780 0.000 1.071 142 I HN -0.122 nan 8.210 nan 0.000 0.419 143 A N 0.893 123.473 122.820 -0.400 0.000 1.902 143 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 143 A C 2.563 180.091 177.584 -0.094 0.000 1.181 143 A CA 1.872 53.735 52.037 -0.291 0.000 0.623 143 A CB -0.697 18.172 19.000 -0.218 0.000 0.818 143 A HN 0.403 nan 8.150 nan 0.000 0.443 144 A N -0.638 122.136 122.820 -0.077 0.000 1.933 144 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 144 A C 2.073 179.675 177.584 0.030 0.000 1.175 144 A CA 2.220 54.247 52.037 -0.016 0.000 0.628 144 A CB -0.343 18.647 19.000 -0.017 0.000 0.814 144 A HN 0.395 nan 8.150 nan 0.000 0.444 145 K N -1.370 119.050 120.400 0.033 0.000 2.097 145 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 145 K C 1.681 178.401 176.600 0.201 0.000 1.050 145 K CA 1.097 57.440 56.287 0.093 0.000 0.938 145 K CB -0.531 32.017 32.500 0.081 0.000 0.718 145 K HN 0.476 nan 8.250 nan 0.000 0.442 146 Y N 1.204 121.515 120.300 0.017 0.000 2.165 146 Y HA -0.220 4.329 4.550 -0.002 0.000 0.286 146 Y C 2.190 178.122 175.900 0.054 0.000 1.155 146 Y CA 1.405 59.549 58.100 0.073 0.000 1.164 146 Y CB -0.414 38.092 38.460 0.077 0.000 0.978 146 Y HN 0.083 nan 8.280 nan 0.000 0.513 147 K N 0.384 120.890 120.400 0.176 0.000 2.026 147 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 147 K C 1.876 178.513 176.600 0.063 0.000 1.048 147 K CA 1.805 58.141 56.287 0.082 0.000 0.929 147 K CB -0.134 32.392 32.500 0.043 0.000 0.713 147 K HN 0.347 nan 8.250 nan 0.000 0.439 148 E N 0.389 120.628 120.200 0.065 0.000 2.153 148 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 148 E C 1.821 178.448 176.600 0.044 0.000 0.988 148 E CA 0.964 57.392 56.400 0.047 0.000 0.811 148 E CB 0.021 29.749 29.700 0.045 0.000 0.746 148 E HN 0.331 nan 8.360 nan 0.000 0.466 149 L N -0.849 120.410 121.223 0.060 0.000 2.492 149 L HA 0.106 4.445 4.340 -0.001 0.000 0.223 149 L C 1.398 178.284 176.870 0.026 0.000 1.132 149 L CA 0.481 55.343 54.840 0.037 0.000 0.850 149 L CB 0.144 42.222 42.059 0.032 0.000 0.966 149 L HN 0.314 nan 8.230 nan 0.000 0.454 150 G N -0.818 108.009 108.800 0.044 0.000 2.144 150 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 150 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 150 G C -0.257 174.689 174.900 0.078 0.000 0.988 150 G CA -0.352 44.772 45.100 0.039 0.000 0.659 150 G HN 0.223 nan 8.290 nan 0.000 0.522 151 Y N 0.874 121.120 120.300 -0.091 0.000 2.341 151 Y HA 0.600 5.152 4.550 0.002 0.000 0.338 151 Y C 1.180 177.047 175.900 -0.056 0.000 0.965 151 Y CA -0.298 57.719 58.100 -0.137 0.000 1.108 151 Y CB 1.603 39.869 38.460 -0.324 0.000 1.180 151 Y HN 0.139 nan 8.280 nan 0.000 0.458 152 Q N 4.602 124.133 119.800 -0.447 0.000 2.084 152 Q HA 0.173 4.513 4.340 -0.001 0.000 0.202 152 Q C 0.843 176.557 176.000 -0.477 0.000 0.978 152 Q CA 1.461 57.039 55.803 -0.376 0.000 0.844 152 Q CB -0.265 28.301 28.738 -0.287 0.000 0.898 152 Q HN 1.150 nan 8.270 nan 0.000 0.426 153 G N 0.000 108.149 108.800 -1.084 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.780 45.100 -0.534 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925