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 1xq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.096 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 1 M CB 0.000 32.458 32.600 -0.236 0.000 1.302 2 P HA 0.330 nan 4.420 nan 0.000 0.269 2 P C -1.244 175.771 177.300 -0.474 0.000 1.215 2 P CA -0.593 62.114 63.100 -0.655 0.000 0.780 2 P CB 0.511 31.406 31.700 -1.341 0.000 0.898 3 V N 2.055 121.849 119.914 -0.200 0.000 2.481 3 V HA 0.134 4.254 4.120 0.001 0.000 0.286 3 V C 0.281 176.487 176.094 0.187 0.000 1.042 3 V CA -0.755 61.535 62.300 -0.016 0.000 0.928 3 V CB 1.738 33.555 31.823 -0.010 0.000 0.986 3 V HN 0.261 nan 8.190 nan 0.000 0.462 4 V N 4.957 124.997 119.914 0.210 0.000 2.439 4 V HA 0.154 4.274 4.120 0.001 0.000 0.271 4 V C 1.322 177.484 176.094 0.113 0.000 1.040 4 V CA 0.787 63.213 62.300 0.209 0.000 1.002 4 V CB 0.947 32.854 31.823 0.140 0.000 1.000 4 V HN 1.157 nan 8.190 nan 0.000 0.477 5 T N -0.080 114.539 114.554 0.109 0.000 3.000 5 T HA 0.231 4.581 4.350 0.001 0.000 0.248 5 T C 0.353 175.084 174.700 0.052 0.000 1.034 5 T CA 0.019 62.163 62.100 0.074 0.000 1.060 5 T CB 0.563 69.480 68.868 0.082 0.000 0.983 5 T HN 0.550 nan 8.240 nan 0.000 0.482 6 D N 0.240 120.668 120.400 0.046 0.000 2.583 6 D HA 0.469 5.110 4.640 0.001 0.000 0.248 6 D C -1.430 174.880 176.300 0.018 0.000 1.209 6 D CA -0.528 53.492 54.000 0.033 0.000 0.848 6 D CB 2.758 43.581 40.800 0.040 0.000 1.431 6 D HN 0.165 nan 8.370 nan 0.000 0.436 7 K N 0.590 121.001 120.400 0.018 0.000 2.427 7 K HA 0.576 4.897 4.320 0.001 0.000 0.252 7 K C -0.653 175.953 176.600 0.011 0.000 0.931 7 K CA -0.959 55.332 56.287 0.006 0.000 0.793 7 K CB 2.908 35.415 32.500 0.012 0.000 1.211 7 K HN 0.230 nan 8.250 nan 0.000 0.426 8 V N 0.495 120.393 119.914 -0.026 0.000 2.815 8 V HA 0.676 4.796 4.120 0.001 0.000 0.314 8 V C -1.294 174.703 176.094 -0.162 0.000 1.064 8 V CA -0.618 61.620 62.300 -0.104 0.000 0.952 8 V CB 1.078 32.796 31.823 -0.175 0.000 1.020 8 V HN 0.765 nan 8.190 nan 0.000 0.439 9 Y N 2.184 122.362 120.300 -0.203 0.000 2.509 9 Y HA 0.896 5.446 4.550 0.001 0.000 0.341 9 Y C -1.594 174.238 175.900 -0.113 0.000 1.038 9 Y CA -1.954 56.047 58.100 -0.166 0.000 1.089 9 Y CB 1.813 40.255 38.460 -0.030 0.000 1.241 9 Y HN 0.525 nan 8.280 nan 0.000 0.468 10 F N 2.194 122.267 119.950 0.204 0.000 2.477 10 F HA 0.333 4.861 4.527 0.001 0.000 0.335 10 F C -0.766 175.192 175.800 0.265 0.000 1.130 10 F CA -1.660 56.442 58.000 0.171 0.000 0.948 10 F CB 1.543 40.660 39.000 0.195 0.000 1.154 10 F HN 0.539 nan 8.300 nan 0.000 0.439 11 D N 4.653 125.336 120.400 0.472 0.000 2.313 11 D HA 0.290 4.931 4.640 0.001 0.000 0.239 11 D C 0.055 176.499 176.300 0.240 0.000 1.142 11 D CA -0.033 54.153 54.000 0.310 0.000 0.847 11 D CB 1.443 42.402 40.800 0.265 0.000 1.082 11 D HN 0.097 nan 8.370 nan 0.000 0.480 12 I N 2.069 122.762 120.570 0.205 0.000 2.385 12 I HA 0.212 4.383 4.170 0.001 0.000 0.294 12 I C 1.084 177.272 176.117 0.119 0.000 0.988 12 I CA -0.599 60.802 61.300 0.169 0.000 1.265 12 I CB 0.895 38.985 38.000 0.150 0.000 1.388 12 I HN 0.199 nan 8.210 nan 0.000 0.480 13 T N 4.316 118.935 114.554 0.110 0.000 2.885 13 T HA 0.786 5.136 4.350 0.001 0.000 0.285 13 T C -0.370 174.376 174.700 0.078 0.000 1.019 13 T CA -0.729 61.420 62.100 0.082 0.000 1.010 13 T CB 2.155 71.066 68.868 0.072 0.000 1.022 13 T HN 0.342 nan 8.240 nan 0.000 0.466 14 I N 1.806 122.411 120.570 0.058 0.000 2.418 14 I HA 0.460 4.631 4.170 0.001 0.000 0.287 14 I C 1.268 177.410 176.117 0.042 0.000 1.008 14 I CA -0.687 60.643 61.300 0.050 0.000 1.104 14 I CB 1.321 39.342 38.000 0.035 0.000 1.264 14 I HN 1.150 nan 8.210 nan 0.000 0.438 15 G N 4.599 113.424 108.800 0.042 0.000 2.337 15 G HA2 -0.312 3.648 3.960 0.001 0.000 0.290 15 G HA3 -0.312 3.648 3.960 0.001 0.000 0.290 15 G C 0.442 175.361 174.900 0.031 0.000 1.003 15 G CA 0.900 46.020 45.100 0.033 0.000 0.825 15 G HN 0.868 nan 8.290 nan 0.000 0.509 16 D N -1.662 118.761 120.400 0.037 0.000 2.505 16 D HA -0.142 4.499 4.640 0.001 0.000 0.175 16 D C 0.739 177.061 176.300 0.035 0.000 0.932 16 D CA 1.637 55.658 54.000 0.036 0.000 1.006 16 D CB -1.276 39.540 40.800 0.027 0.000 1.060 16 D HN 1.030 nan 8.370 nan 0.000 0.471 17 E N 1.770 121.990 120.200 0.034 0.000 2.289 17 E HA 0.430 4.780 4.350 0.001 0.000 0.278 17 E C -2.755 173.869 176.600 0.040 0.000 1.032 17 E CA -1.546 54.873 56.400 0.032 0.000 0.854 17 E CB 1.082 30.798 29.700 0.026 0.000 1.046 17 E HN -0.044 nan 8.360 nan 0.000 0.409 18 P HA -0.052 nan 4.420 nan 0.000 0.267 18 P C 0.358 177.685 177.300 0.045 0.000 1.205 18 P CA -0.117 63.013 63.100 0.049 0.000 0.765 18 P CB 0.911 32.638 31.700 0.045 0.000 0.828 19 V N 0.156 120.102 119.914 0.052 0.000 3.346 19 V HA 0.647 4.767 4.120 0.001 0.000 0.309 19 V C 0.568 176.689 176.094 0.046 0.000 1.457 19 V CA 0.434 62.759 62.300 0.042 0.000 1.069 19 V CB -0.429 31.414 31.823 0.033 0.000 0.944 19 V HN 0.817 nan 8.190 nan 0.000 0.449 20 G N 0.889 109.725 108.800 0.060 0.000 2.373 20 G HA2 0.052 4.012 3.960 0.001 0.000 0.634 20 G HA3 0.052 4.012 3.960 0.001 0.000 0.634 20 G C -0.766 174.194 174.900 0.100 0.000 1.267 20 G CA -0.360 44.778 45.100 0.064 0.000 1.008 20 G HN 0.740 nan 8.290 nan 0.000 0.497 21 R N -0.788 119.771 120.500 0.098 0.000 2.562 21 R HA 0.714 5.054 4.340 0.001 0.000 0.298 21 R C -0.833 175.547 176.300 0.133 0.000 0.961 21 R CA -0.707 55.478 56.100 0.142 0.000 0.881 21 R CB 1.929 32.284 30.300 0.092 0.000 1.159 21 R HN 0.622 nan 8.270 nan 0.000 0.450 22 V N 4.773 124.800 119.914 0.189 0.000 2.483 22 V HA 0.404 4.524 4.120 0.001 0.000 0.295 22 V C -0.475 175.680 176.094 0.100 0.000 1.035 22 V CA -0.738 61.646 62.300 0.141 0.000 0.896 22 V CB 1.863 33.805 31.823 0.199 0.000 0.986 22 V HN 0.537 nan 8.190 nan 0.000 0.447 23 V N 6.162 126.101 119.914 0.043 0.000 2.417 23 V HA 0.516 4.637 4.120 0.001 0.000 0.291 23 V C -0.241 175.821 176.094 -0.055 0.000 1.024 23 V CA -0.415 61.887 62.300 0.003 0.000 0.861 23 V CB 1.657 33.494 31.823 0.024 0.000 0.985 23 V HN 0.663 nan 8.190 nan 0.000 0.436 24 I N 3.765 124.264 120.570 -0.118 0.000 2.362 24 I HA 0.527 4.698 4.170 0.001 0.000 0.289 24 I C 0.861 176.885 176.117 -0.155 0.000 0.994 24 I CA -0.210 60.988 61.300 -0.170 0.000 1.158 24 I CB 1.716 39.571 38.000 -0.242 0.000 1.315 24 I HN 0.736 nan 8.210 nan 0.000 0.451 25 G N 7.391 116.087 108.800 -0.173 0.000 2.339 25 G HA2 0.567 4.527 3.960 0.001 0.000 0.287 25 G HA3 0.567 4.527 3.960 0.001 0.000 0.287 25 G C -0.512 174.188 174.900 -0.333 0.000 1.163 25 G CA -0.423 44.583 45.100 -0.157 0.000 0.872 25 G HN 0.435 nan 8.290 nan 0.000 0.464 26 L N 1.734 122.829 121.223 -0.214 0.000 2.325 26 L HA 0.385 4.725 4.340 0.001 0.000 0.279 26 L C -0.095 176.732 176.870 -0.071 0.000 1.054 26 L CA -0.643 54.056 54.840 -0.235 0.000 0.804 26 L CB 1.552 43.599 42.059 -0.021 0.000 1.200 26 L HN 0.510 nan 8.230 nan 0.000 0.436 27 F N 1.549 121.530 119.950 0.051 0.000 2.606 27 F HA 0.170 4.697 4.527 0.001 0.000 0.347 27 F C 1.521 177.358 175.800 0.062 0.000 1.207 27 F CA -0.659 57.367 58.000 0.042 0.000 1.306 27 F CB 0.442 39.465 39.000 0.038 0.000 1.657 27 F HN 0.738 nan 8.300 nan 0.000 0.606 28 G N 0.531 109.461 108.800 0.216 0.000 2.572 28 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 28 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 28 G C 1.425 176.395 174.900 0.117 0.000 1.133 28 G CA 0.256 45.443 45.100 0.145 0.000 0.791 28 G HN 0.331 nan 8.290 nan 0.000 0.538 29 N N 0.958 119.726 118.700 0.113 0.000 2.416 29 N HA 0.004 4.745 4.740 0.001 0.000 0.177 29 N C 1.117 176.670 175.510 0.072 0.000 1.036 29 N CA 0.988 54.082 53.050 0.073 0.000 0.901 29 N CB 0.094 38.610 38.487 0.047 0.000 0.976 29 N HN 0.377 nan 8.380 nan 0.000 0.444 30 D N -0.632 119.829 120.400 0.102 0.000 2.324 30 D HA 0.017 4.657 4.640 0.001 0.000 0.212 30 D C 0.479 176.849 176.300 0.118 0.000 0.984 30 D CA 0.466 54.518 54.000 0.087 0.000 0.885 30 D CB 0.627 41.462 40.800 0.059 0.000 0.996 30 D HN 0.059 nan 8.370 nan 0.000 0.505 31 V N -1.417 118.596 119.914 0.165 0.000 2.468 31 V HA 0.294 4.414 4.120 0.001 0.000 0.256 31 V C -2.152 174.030 176.094 0.147 0.000 0.998 31 V CA -1.170 61.229 62.300 0.165 0.000 1.114 31 V CB 0.743 32.699 31.823 0.222 0.000 1.378 31 V HN -0.115 nan 8.190 nan 0.000 0.573 32 P HA -0.209 nan 4.420 nan 0.000 0.216 32 P C 1.516 178.871 177.300 0.092 0.000 1.150 32 P CA 1.686 64.841 63.100 0.093 0.000 0.837 32 P CB 0.562 32.302 31.700 0.067 0.000 0.786 33 K N -0.491 119.963 120.400 0.090 0.000 2.103 33 K HA -0.051 4.269 4.320 0.001 0.000 0.204 33 K C 1.964 178.647 176.600 0.138 0.000 1.052 33 K CA 1.563 57.901 56.287 0.084 0.000 0.945 33 K CB -0.545 31.939 32.500 -0.026 0.000 0.722 33 K HN -0.056 nan 8.250 nan 0.000 0.443 34 T N 0.523 115.189 114.554 0.187 0.000 2.812 34 T HA -0.073 4.278 4.350 0.001 0.000 0.264 34 T C 1.816 176.503 174.700 -0.022 0.000 1.042 34 T CA 1.290 63.493 62.100 0.171 0.000 1.140 34 T CB -0.063 68.894 68.868 0.148 0.000 0.870 34 T HN 0.001 nan 8.240 nan 0.000 0.445 35 V N 1.424 121.365 119.914 0.046 0.000 2.343 35 V HA -0.168 3.952 4.120 0.001 0.000 0.247 35 V C 2.513 178.658 176.094 0.084 0.000 1.051 35 V CA 1.774 64.123 62.300 0.081 0.000 1.036 35 V CB -0.577 31.321 31.823 0.126 0.000 0.654 35 V HN 0.537 nan 8.190 nan 0.000 0.451 36 E N 0.609 120.843 120.200 0.058 0.000 2.070 36 E HA -0.346 4.004 4.350 0.001 0.000 0.197 36 E C 2.083 178.642 176.600 -0.068 0.000 1.004 36 E CA 2.034 58.440 56.400 0.010 0.000 0.805 36 E CB -0.206 29.516 29.700 0.037 0.000 0.744 36 E HN 0.658 nan 8.360 nan 0.000 0.451 37 N N -0.472 118.173 118.700 -0.091 0.000 2.069 37 N HA -0.207 4.534 4.740 0.001 0.000 0.191 37 N C 1.652 177.121 175.510 -0.069 0.000 1.031 37 N CA 1.547 54.470 53.050 -0.211 0.000 0.852 37 N CB -0.412 37.953 38.487 -0.204 0.000 1.018 37 N HN 0.200 nan 8.380 nan 0.000 0.423 38 F N 1.026 120.900 119.950 -0.126 0.000 2.113 38 F HA 0.026 4.553 4.527 0.001 0.000 0.297 38 F C 2.122 177.913 175.800 -0.015 0.000 1.103 38 F CA 1.313 59.303 58.000 -0.016 0.000 1.248 38 F CB -0.186 38.780 39.000 -0.058 0.000 0.999 38 F HN -0.017 nan 8.300 nan 0.000 0.475 39 K N -0.110 120.338 120.400 0.079 0.000 2.009 39 K HA -0.243 4.078 4.320 0.001 0.000 0.210 39 K C 2.111 178.605 176.600 -0.176 0.000 1.049 39 K CA 2.114 58.374 56.287 -0.044 0.000 0.929 39 K CB -0.344 32.149 32.500 -0.012 0.000 0.714 39 K HN 0.396 nan 8.250 nan 0.000 0.440 40 Q N 0.319 119.995 119.800 -0.206 0.000 2.170 40 Q HA -0.119 4.221 4.340 0.001 0.000 0.203 40 Q C 2.153 177.906 176.000 -0.411 0.000 0.976 40 Q CA 1.044 56.673 55.803 -0.289 0.000 0.858 40 Q CB -0.029 28.529 28.738 -0.299 0.000 0.907 40 Q HN 0.340 nan 8.270 nan 0.000 0.433 41 L N -0.169 120.762 121.223 -0.487 0.000 2.109 41 L HA -0.107 4.234 4.340 0.001 0.000 0.207 41 L C 2.474 178.929 176.870 -0.690 0.000 1.086 41 L CA 0.733 55.123 54.840 -0.749 0.000 0.760 41 L CB -0.512 40.911 42.059 -1.060 0.000 0.910 41 L HN 0.188 nan 8.230 nan 0.000 0.437 42 A N 0.181 122.743 122.820 -0.431 0.000 1.902 42 A HA -0.217 4.104 4.320 0.001 0.000 0.217 42 A C 2.509 179.963 177.584 -0.217 0.000 1.181 42 A CA 1.991 53.922 52.037 -0.178 0.000 0.623 42 A CB -0.656 18.196 19.000 -0.246 0.000 0.818 42 A HN 0.499 nan 8.150 nan 0.000 0.443 43 S N -1.364 114.192 115.700 -0.240 0.000 2.453 43 S HA 0.281 4.751 4.470 0.001 0.000 0.231 43 S C 1.534 175.996 174.600 -0.230 0.000 1.005 43 S CA 1.269 59.347 58.200 -0.203 0.000 0.949 43 S CB -0.697 62.400 63.200 -0.173 0.000 0.774 43 S HN 2.028 nan 8.310 nan 0.000 0.510 44 G N 2.188 110.794 108.800 -0.322 0.000 2.198 44 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 44 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 44 G C 0.471 175.143 174.900 -0.380 0.000 1.025 44 G CA 0.510 45.383 45.100 -0.378 0.000 0.769 44 G HN 0.819 nan 8.290 nan 0.000 0.507 45 E N -0.700 119.281 120.200 -0.365 0.000 2.358 45 E HA -0.038 4.313 4.350 0.001 0.000 0.195 45 E C 1.547 177.944 176.600 -0.338 0.000 1.010 45 E CA 0.935 57.161 56.400 -0.290 0.000 0.856 45 E CB -0.231 29.333 29.700 -0.226 0.000 0.795 45 E HN 0.579 nan 8.360 nan 0.000 0.504 46 N N 0.344 118.722 118.700 -0.536 0.000 2.398 46 N HA 0.127 4.868 4.740 0.001 0.000 0.188 46 N C 0.838 176.006 175.510 -0.569 0.000 1.122 46 N CA 0.559 53.247 53.050 -0.604 0.000 0.866 46 N CB 1.075 39.026 38.487 -0.893 0.000 0.970 46 N HN 0.355 nan 8.380 nan 0.000 0.462 47 G N -0.060 108.452 108.800 -0.480 0.000 2.179 47 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 47 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 47 G C -0.152 174.671 174.900 -0.128 0.000 0.990 47 G CA 0.122 45.090 45.100 -0.221 0.000 0.646 47 G HN 0.373 nan 8.290 nan 0.000 0.517 48 F N -1.882 117.913 119.950 -0.259 0.000 2.686 48 F HA 0.886 5.414 4.527 0.001 0.000 0.311 48 F C 0.448 175.832 175.800 -0.693 0.000 1.128 48 F CA -0.649 57.097 58.000 -0.423 0.000 0.946 48 F CB 1.141 39.936 39.000 -0.342 0.000 1.336 48 F HN 1.179 nan 8.300 nan 0.000 0.457 49 G N 0.157 108.441 108.800 -0.860 0.000 2.368 49 G HA2 0.043 4.004 3.960 0.001 0.000 0.269 49 G HA3 0.043 4.004 3.960 0.001 0.000 0.269 49 G C -0.799 173.667 174.900 -0.722 0.000 1.291 49 G CA -0.456 43.996 45.100 -1.081 0.000 0.903 49 G HN 0.775 nan 8.290 nan 0.000 0.483 50 Y N 0.879 121.004 120.300 -0.292 0.000 2.421 50 Y HA 0.077 4.627 4.550 0.001 0.000 0.292 50 Y C 1.996 177.830 175.900 -0.110 0.000 1.136 50 Y CA 1.139 59.159 58.100 -0.133 0.000 1.255 50 Y CB 0.206 38.585 38.460 -0.134 0.000 0.991 50 Y HN 0.297 nan 8.280 nan 0.000 0.552 51 K N 0.790 121.209 120.400 0.031 0.000 2.447 51 K HA 0.111 4.431 4.320 0.001 0.000 0.281 51 K C 0.987 177.633 176.600 0.077 0.000 1.031 51 K CA 0.965 57.275 56.287 0.039 0.000 1.019 51 K CB 0.120 32.621 32.500 0.003 0.000 0.918 51 K HN 0.450 nan 8.250 nan 0.000 0.476 52 G N 2.381 111.236 108.800 0.092 0.000 2.176 52 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 52 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 52 G C 0.021 175.065 174.900 0.241 0.000 0.979 52 G CA 0.384 45.566 45.100 0.136 0.000 0.641 52 G HN 0.872 nan 8.290 nan 0.000 0.530 53 S N -0.203 115.616 115.700 0.199 0.000 2.681 53 S HA 0.831 5.301 4.470 0.001 0.000 0.270 53 S C 0.394 175.052 174.600 0.097 0.000 1.209 53 S CA -0.195 58.149 58.200 0.241 0.000 0.988 53 S CB 1.932 65.193 63.200 0.102 0.000 1.006 53 S HN 1.564 nan 8.310 nan 0.000 0.558 54 I N -3.025 117.595 120.570 0.083 0.000 2.910 54 I HA 0.649 4.819 4.170 0.001 0.000 0.310 54 I C -1.269 174.724 176.117 -0.207 0.000 1.043 54 I CA -1.453 59.863 61.300 0.026 0.000 1.053 54 I CB 1.155 39.263 38.000 0.180 0.000 1.242 54 I HN 0.495 nan 8.210 nan 0.000 0.452 55 F N 4.051 123.984 119.950 -0.028 0.000 2.464 55 F HA 0.223 4.750 4.527 0.001 0.000 0.353 55 F C 1.723 177.456 175.800 -0.111 0.000 1.191 55 F CA -0.117 57.805 58.000 -0.131 0.000 1.147 55 F CB -0.076 38.845 39.000 -0.132 0.000 1.294 55 F HN 0.531 nan 8.300 nan 0.000 0.583 56 H N 1.756 120.843 119.070 0.029 0.000 2.551 56 H HA 0.187 4.744 4.556 0.001 0.000 0.266 56 H C 0.426 175.775 175.328 0.034 0.000 0.964 56 H CA 0.067 56.135 56.048 0.033 0.000 1.180 56 H CB 0.361 30.123 29.762 0.000 0.000 1.408 56 H HN 0.479 nan 8.280 nan 0.000 0.563 57 R N 0.831 121.096 120.500 -0.392 0.000 2.515 57 R HA 0.484 4.825 4.340 0.001 0.000 0.291 57 R C -2.152 174.052 176.300 -0.161 0.000 1.046 57 R CA -0.512 55.462 56.100 -0.210 0.000 0.914 57 R CB 2.197 32.358 30.300 -0.231 0.000 1.191 57 R HN 0.013 nan 8.270 nan 0.000 0.435 58 V N 6.755 126.624 119.914 -0.076 0.000 2.525 58 V HA 0.478 4.599 4.120 0.001 0.000 0.299 58 V C -0.490 175.585 176.094 -0.031 0.000 1.034 58 V CA -0.589 61.668 62.300 -0.072 0.000 0.863 58 V CB 1.915 33.708 31.823 -0.050 0.000 0.999 58 V HN 0.677 nan 8.190 nan 0.000 0.423 59 I N 4.575 125.129 120.570 -0.027 0.000 2.410 59 I HA 0.499 4.670 4.170 0.001 0.000 0.286 59 I C 0.369 176.537 176.117 0.085 0.000 1.009 59 I CA -0.642 60.700 61.300 0.071 0.000 1.111 59 I CB 1.683 39.818 38.000 0.224 0.000 1.262 59 I HN 0.524 nan 8.210 nan 0.000 0.443 60 R N 6.189 126.731 120.500 0.070 0.000 2.570 60 R HA 0.052 4.392 4.340 0.001 0.000 0.277 60 R C 0.473 176.837 176.300 0.106 0.000 1.039 60 R CA 0.443 56.581 56.100 0.063 0.000 1.065 60 R CB 0.262 30.587 30.300 0.042 0.000 0.964 60 R HN 0.722 nan 8.270 nan 0.000 0.428 61 N N 1.659 120.420 118.700 0.102 0.000 2.753 61 N HA -0.278 4.462 4.740 0.001 0.000 0.251 61 N C -0.474 175.184 175.510 0.247 0.000 1.097 61 N CA 1.522 54.653 53.050 0.134 0.000 0.786 61 N CB -0.850 37.701 38.487 0.105 0.000 1.137 61 N HN 0.486 nan 8.380 nan 0.000 0.566 62 F N 0.298 120.276 119.950 0.047 0.000 1.939 62 F HA 0.518 5.045 4.527 0.001 0.000 0.225 62 F C 0.091 175.916 175.800 0.041 0.000 1.213 62 F CA 0.905 58.945 58.000 0.067 0.000 1.303 62 F CB -0.015 39.030 39.000 0.076 0.000 1.808 62 F HN -0.031 nan 8.300 nan 0.000 0.329 63 M N 1.373 120.739 119.600 -0.390 0.000 2.880 63 M HA 0.511 4.992 4.480 0.001 0.000 0.269 63 M C -1.657 174.473 176.300 -0.283 0.000 1.248 63 M CA -0.946 54.115 55.300 -0.399 0.000 0.821 63 M CB 2.004 34.209 32.600 -0.658 0.000 1.650 63 M HN 0.269 nan 8.290 nan 0.000 0.479 64 I N -1.126 119.340 120.570 -0.173 0.000 2.509 64 I HA 0.789 4.959 4.170 0.001 0.000 0.293 64 I C -1.417 174.697 176.117 -0.006 0.000 1.020 64 I CA -0.578 60.638 61.300 -0.140 0.000 1.088 64 I CB 2.094 39.923 38.000 -0.286 0.000 1.267 64 I HN 0.934 nan 8.210 nan 0.000 0.430 65 Q N 4.216 123.994 119.800 -0.036 0.000 2.340 65 Q HA 0.770 5.110 4.340 0.001 0.000 0.268 65 Q C -0.981 174.817 176.000 -0.337 0.000 1.031 65 Q CA -0.608 55.090 55.803 -0.176 0.000 0.804 65 Q CB 2.414 30.960 28.738 -0.319 0.000 1.286 65 Q HN 1.093 nan 8.270 nan 0.000 0.448 66 G N 0.103 108.505 108.800 -0.663 0.000 2.911 66 G HA2 0.595 4.556 3.960 0.001 0.000 0.299 66 G HA3 0.595 4.556 3.960 0.001 0.000 0.299 66 G C 0.147 174.586 174.900 -0.768 0.000 1.283 66 G CA -0.176 44.389 45.100 -0.891 0.000 0.805 66 G HN 1.147 nan 8.290 nan 0.000 0.548 67 G N -0.680 107.811 108.800 -0.515 0.000 2.175 67 G HA2 -0.190 3.770 3.960 0.001 0.000 0.244 67 G HA3 -0.190 3.770 3.960 0.001 0.000 0.244 67 G C 0.131 175.095 174.900 0.106 0.000 0.982 67 G CA 0.746 45.890 45.100 0.074 0.000 0.641 67 G HN 0.984 nan 8.290 nan 0.000 0.527 68 D N 0.846 121.157 120.400 -0.147 0.000 2.522 68 D HA 0.433 5.073 4.640 0.001 0.000 0.218 68 D C 1.439 177.349 176.300 -0.651 0.000 1.149 68 D CA -1.058 52.710 54.000 -0.387 0.000 0.981 68 D CB -0.793 39.752 40.800 -0.425 0.000 1.041 68 D HN 0.346 nan 8.370 nan 0.000 0.518 69 F N 0.941 120.631 119.950 -0.433 0.000 2.811 69 F HA 0.131 4.658 4.527 0.001 0.000 0.301 69 F C 1.716 177.140 175.800 -0.626 0.000 1.151 69 F CA 0.396 58.001 58.000 -0.658 0.000 1.412 69 F CB -0.670 38.209 39.000 -0.201 0.000 1.113 69 F HN 0.147 nan 8.300 nan 0.000 0.579 70 T N -2.362 111.757 114.554 -0.725 0.000 2.988 70 T HA 0.086 4.437 4.350 0.001 0.000 0.240 70 T C 1.397 176.013 174.700 -0.141 0.000 1.014 70 T CA 0.734 62.646 62.100 -0.313 0.000 1.155 70 T CB -0.417 68.246 68.868 -0.343 0.000 0.872 70 T HN 0.199 nan 8.240 nan 0.000 0.440 71 N N 0.226 118.782 118.700 -0.240 0.000 2.250 71 N HA 0.281 5.021 4.740 0.001 0.000 0.190 71 N C -0.188 175.399 175.510 0.128 0.000 1.116 71 N CA -0.141 52.906 53.050 -0.004 0.000 0.881 71 N CB -0.046 38.394 38.487 -0.077 0.000 1.006 71 N HN 0.428 nan 8.380 nan 0.000 0.491 72 F N 0.275 120.150 119.950 -0.125 0.000 2.953 72 F HA -0.247 4.280 4.527 0.001 0.000 0.292 72 F C 0.150 175.853 175.800 -0.161 0.000 0.747 72 F CA 0.960 58.899 58.000 -0.100 0.000 1.222 72 F CB -1.949 37.032 39.000 -0.031 0.000 1.457 72 F HN 0.178 nan 8.300 nan 0.000 0.383 73 D N -1.753 118.514 120.400 -0.222 0.000 2.563 73 D HA 0.425 5.065 4.640 0.001 0.000 0.256 73 D C 1.431 177.409 176.300 -0.536 0.000 1.400 73 D CA 0.657 54.498 54.000 -0.265 0.000 0.800 73 D CB 0.224 40.976 40.800 -0.080 0.000 1.145 73 D HN 0.551 nan 8.370 nan 0.000 0.501 74 G N 0.406 108.694 108.800 -0.854 0.000 2.176 74 G HA2 -0.328 3.632 3.960 0.001 0.000 0.232 74 G HA3 -0.328 3.632 3.960 0.001 0.000 0.232 74 G C 1.123 175.870 174.900 -0.254 0.000 0.986 74 G CA 0.777 45.476 45.100 -0.668 0.000 0.643 74 G HN 0.687 nan 8.290 nan 0.000 0.522 75 T N -1.852 112.570 114.554 -0.219 0.000 3.044 75 T HA 0.551 4.902 4.350 0.001 0.000 0.250 75 T C 1.429 176.041 174.700 -0.146 0.000 1.081 75 T CA 1.313 63.333 62.100 -0.133 0.000 1.040 75 T CB 0.902 69.710 68.868 -0.098 0.000 0.962 75 T HN 1.361 nan 8.240 nan 0.000 0.506 76 G N -0.298 108.374 108.800 -0.214 0.000 3.122 76 G HA2 0.668 4.629 3.960 0.001 0.000 0.180 76 G HA3 0.668 4.629 3.960 0.001 0.000 0.180 76 G C 0.153 174.864 174.900 -0.314 0.000 1.279 76 G CA -0.472 44.481 45.100 -0.246 0.000 0.987 76 G HN 1.078 nan 8.290 nan 0.000 0.589 77 G N -1.238 107.272 108.800 -0.483 0.000 2.612 77 G HA2 0.468 4.428 3.960 0.001 0.000 0.686 77 G HA3 0.468 4.428 3.960 0.001 0.000 0.686 77 G C -0.662 173.958 174.900 -0.465 0.000 1.274 77 G CA 0.121 44.786 45.100 -0.724 0.000 0.849 77 G HN 1.512 nan 8.290 nan 0.000 0.595 78 K N -1.703 118.463 120.400 -0.390 0.000 2.587 78 K HA 0.774 5.094 4.320 0.001 0.000 0.276 78 K C 0.050 176.747 176.600 0.161 0.000 0.956 78 K CA -0.252 55.988 56.287 -0.078 0.000 0.857 78 K CB 1.430 33.826 32.500 -0.173 0.000 1.431 78 K HN 1.675 nan 8.250 nan 0.000 0.420 79 S N 0.826 116.644 115.700 0.196 0.000 2.681 79 S HA 0.269 4.739 4.470 0.001 0.000 0.270 79 S C 1.399 176.055 174.600 0.093 0.000 1.209 79 S CA -0.563 57.757 58.200 0.201 0.000 0.988 79 S CB 0.172 63.575 63.200 0.339 0.000 1.006 79 S HN 0.824 nan 8.310 nan 0.000 0.558 80 I N -1.981 118.463 120.570 -0.211 0.000 3.001 80 I HA 0.106 4.276 4.170 0.001 0.000 0.268 80 I C 0.472 176.374 176.117 -0.358 0.000 1.267 80 I CA 0.681 61.804 61.300 -0.295 0.000 1.472 80 I CB -0.556 37.104 38.000 -0.568 0.000 1.089 80 I HN 0.579 nan 8.210 nan 0.000 0.468 81 Y N 2.379 122.656 120.300 -0.038 0.000 2.571 81 Y HA 0.632 5.182 4.550 0.001 0.000 0.275 81 Y C 1.277 177.199 175.900 0.037 0.000 1.179 81 Y CA -0.187 57.893 58.100 -0.032 0.000 1.242 81 Y CB -0.263 38.132 38.460 -0.109 0.000 1.126 81 Y HN 0.366 nan 8.280 nan 0.000 0.524 82 G N -0.364 108.522 108.800 0.142 0.000 2.422 82 G HA2 -0.230 3.730 3.960 0.001 0.000 0.607 82 G HA3 -0.230 3.730 3.960 0.001 0.000 0.607 82 G C 0.780 175.746 174.900 0.110 0.000 1.270 82 G CA -0.323 44.842 45.100 0.108 0.000 0.992 82 G HN 0.184 nan 8.290 nan 0.000 0.499 83 T N -1.117 113.478 114.554 0.068 0.000 2.607 83 T HA -0.019 4.332 4.350 0.001 0.000 0.267 83 T C 1.284 176.061 174.700 0.128 0.000 1.049 83 T CA 2.010 64.140 62.100 0.049 0.000 1.162 83 T CB -0.042 68.838 68.868 0.019 0.000 0.863 83 T HN 0.696 nan 8.240 nan 0.000 0.424 84 R N 0.501 121.101 120.500 0.168 0.000 2.837 84 R HA 0.667 5.008 4.340 0.001 0.000 0.271 84 R C -1.346 175.152 176.300 0.329 0.000 0.993 84 R CA -1.036 55.183 56.100 0.199 0.000 0.931 84 R CB 1.816 32.162 30.300 0.076 0.000 1.206 84 R HN 0.480 nan 8.270 nan 0.000 0.474 85 F N -1.734 118.275 119.950 0.098 0.000 2.643 85 F HA 0.601 5.129 4.527 0.001 0.000 0.314 85 F C -0.955 174.868 175.800 0.038 0.000 1.096 85 F CA -1.411 56.631 58.000 0.070 0.000 0.953 85 F CB 0.914 39.978 39.000 0.107 0.000 1.345 85 F HN 0.258 nan 8.300 nan 0.000 0.468 86 D N 0.950 121.390 120.400 0.066 0.000 2.360 86 D HA 0.152 4.793 4.640 0.001 0.000 0.242 86 D C -0.725 175.510 176.300 -0.107 0.000 1.184 86 D CA 0.133 54.112 54.000 -0.034 0.000 0.930 86 D CB 0.510 41.325 40.800 0.026 0.000 1.161 86 D HN 0.413 nan 8.370 nan 0.000 0.447 87 D N 0.948 121.296 120.400 -0.085 0.000 2.383 87 D HA -0.032 4.608 4.640 0.001 0.000 0.252 87 D C 0.933 177.244 176.300 0.018 0.000 1.166 87 D CA 0.197 54.164 54.000 -0.054 0.000 0.879 87 D CB 1.383 42.165 40.800 -0.031 0.000 1.164 87 D HN 0.485 nan 8.370 nan 0.000 0.462 88 E N 2.290 122.526 120.200 0.060 0.000 2.075 88 E HA -0.089 4.262 4.350 0.001 0.000 0.190 88 E C 0.064 176.707 176.600 0.071 0.000 0.969 88 E CA 0.283 56.735 56.400 0.087 0.000 0.815 88 E CB 0.428 30.211 29.700 0.138 0.000 0.776 88 E HN 0.456 nan 8.360 nan 0.000 0.457 89 N N -1.189 117.558 118.700 0.079 0.000 2.452 89 N HA 0.175 4.915 4.740 0.001 0.000 0.277 89 N C -1.086 174.469 175.510 0.076 0.000 1.078 89 N CA -0.317 52.775 53.050 0.070 0.000 0.947 89 N CB 1.423 39.956 38.487 0.076 0.000 1.655 89 N HN 0.014 nan 8.380 nan 0.000 0.490 90 L N 3.069 124.331 121.223 0.064 0.000 3.014 90 L HA 0.330 4.670 4.340 0.001 0.000 0.263 90 L C 1.312 178.226 176.870 0.074 0.000 1.207 90 L CA -0.189 54.697 54.840 0.075 0.000 1.017 90 L CB 0.215 42.313 42.059 0.065 0.000 1.360 90 L HN 0.532 nan 8.230 nan 0.000 0.560 91 K N 0.499 120.935 120.400 0.059 0.000 2.305 91 K HA 0.181 4.502 4.320 0.001 0.000 0.199 91 K C 0.738 177.366 176.600 0.047 0.000 1.047 91 K CA 0.472 56.788 56.287 0.049 0.000 0.976 91 K CB 0.499 33.018 32.500 0.032 0.000 0.765 91 K HN 0.255 nan 8.250 nan 0.000 0.474 92 I N 2.965 123.563 120.570 0.048 0.000 2.533 92 I HA -0.031 4.140 4.170 0.001 0.000 0.284 92 I C 0.588 176.736 176.117 0.052 0.000 1.109 92 I CA 0.088 61.414 61.300 0.044 0.000 1.412 92 I CB 0.393 38.433 38.000 0.066 0.000 1.396 92 I HN -0.064 nan 8.210 nan 0.000 0.543 93 K N 5.139 125.596 120.400 0.095 0.000 2.154 93 K HA 0.303 4.623 4.320 0.001 0.000 0.264 93 K C -0.353 176.329 176.600 0.137 0.000 1.008 93 K CA -0.709 55.665 56.287 0.144 0.000 0.937 93 K CB 0.754 33.346 32.500 0.152 0.000 1.002 93 K HN 0.430 nan 8.250 nan 0.000 0.469 94 H N 0.609 119.697 119.070 0.031 0.000 2.597 94 H HA 0.307 4.863 4.556 0.001 0.000 0.370 94 H C -0.281 175.029 175.328 -0.030 0.000 1.281 94 H CA 0.335 56.287 56.048 -0.159 0.000 1.422 94 H CB 0.332 29.974 29.762 -0.200 0.000 1.524 94 H HN 0.450 nan 8.280 nan 0.000 0.607 95 F N -3.484 116.510 119.950 0.073 0.000 2.807 95 F HA 0.399 4.927 4.527 0.001 0.000 0.316 95 F C -1.515 174.301 175.800 0.026 0.000 1.162 95 F CA -1.502 56.518 58.000 0.033 0.000 0.910 95 F CB 0.101 39.110 39.000 0.015 0.000 1.314 95 F HN 0.202 nan 8.300 nan 0.000 0.454 96 V N 2.000 122.028 119.914 0.191 0.000 2.529 96 V HA 0.420 4.540 4.120 0.001 0.000 0.292 96 V C 1.030 177.199 176.094 0.126 0.000 1.028 96 V CA 1.186 63.544 62.300 0.097 0.000 1.074 96 V CB 0.105 31.995 31.823 0.113 0.000 0.958 96 V HN 1.612 nan 8.190 nan 0.000 0.481 97 G N 3.753 112.541 108.800 -0.019 0.000 2.141 97 G HA2 -0.085 3.876 3.960 0.001 0.000 0.242 97 G HA3 -0.085 3.876 3.960 0.001 0.000 0.242 97 G C 0.351 175.144 174.900 -0.179 0.000 0.982 97 G CA 0.061 45.144 45.100 -0.028 0.000 0.662 97 G HN 1.466 nan 8.290 nan 0.000 0.527 98 A N -0.563 121.911 122.820 -0.577 0.000 2.407 98 A HA 0.682 5.003 4.320 0.001 0.000 0.248 98 A C 0.420 177.613 177.584 -0.652 0.000 1.082 98 A CA 0.460 51.935 52.037 -0.938 0.000 0.785 98 A CB 1.043 19.190 19.000 -1.423 0.000 1.020 98 A HN 1.198 nan 8.150 nan 0.000 0.489 99 V N 1.762 121.211 119.914 -0.774 0.000 2.448 99 V HA 0.674 4.795 4.120 0.001 0.000 0.295 99 V C 0.212 175.578 176.094 -1.212 0.000 1.025 99 V CA -0.185 61.584 62.300 -0.886 0.000 0.859 99 V CB 1.436 32.678 31.823 -0.969 0.000 0.988 99 V HN 0.994 nan 8.190 nan 0.000 0.431 100 S N 4.735 119.844 115.700 -0.986 0.000 2.556 100 S HA 0.683 5.154 4.470 0.001 0.000 0.271 100 S C -0.886 173.656 174.600 -0.096 0.000 1.135 100 S CA -0.780 57.000 58.200 -0.700 0.000 0.858 100 S CB 1.586 64.121 63.200 -1.109 0.000 1.114 100 S HN 0.529 nan 8.310 nan 0.000 0.468 101 M N 3.372 123.201 119.600 0.380 0.000 2.188 101 M HA 0.374 4.854 4.480 0.001 0.000 0.354 101 M C 0.647 177.355 176.300 0.679 0.000 1.342 101 M CA -0.332 55.267 55.300 0.498 0.000 1.117 101 M CB 0.057 32.845 32.600 0.314 0.000 1.670 101 M HN 0.787 nan 8.290 nan 0.000 0.466 102 A N 4.808 128.013 122.820 0.642 0.000 2.406 102 A HA 0.494 4.815 4.320 0.001 0.000 0.243 102 A C 0.359 178.166 177.584 0.371 0.000 1.082 102 A CA -0.183 52.170 52.037 0.528 0.000 0.786 102 A CB 0.093 19.287 19.000 0.324 0.000 1.029 102 A HN 0.972 nan 8.150 nan 0.000 0.495 103 N N -1.762 117.119 118.700 0.301 0.000 3.344 103 N HA 0.628 5.368 4.740 0.001 0.000 0.296 103 N C -0.810 174.752 175.510 0.087 0.000 1.571 103 N CA -0.079 53.048 53.050 0.128 0.000 0.844 103 N CB 1.158 39.664 38.487 0.031 0.000 1.718 103 N HN 0.818 nan 8.380 nan 0.000 0.589 104 A N -1.050 121.789 122.820 0.031 0.000 2.959 104 A HA 0.801 5.121 4.320 0.001 0.000 0.280 104 A C 0.564 178.149 177.584 0.002 0.000 0.953 104 A CA 0.165 52.217 52.037 0.024 0.000 1.047 104 A CB -1.176 17.834 19.000 0.017 0.000 1.147 104 A HN 1.677 nan 8.150 nan 0.000 0.489 105 G N 0.062 108.851 108.800 -0.018 0.000 2.434 105 G HA2 0.144 4.104 3.960 0.001 0.000 0.671 105 G HA3 0.144 4.104 3.960 0.001 0.000 0.671 105 G C -3.379 171.492 174.900 -0.050 0.000 1.280 105 G CA -0.764 44.319 45.100 -0.029 0.000 0.975 105 G HN 0.189 nan 8.290 nan 0.000 0.510 106 P HA 0.206 nan 4.420 nan 0.000 0.266 106 P C 0.225 177.496 177.300 -0.049 0.000 1.195 106 P CA 0.392 63.465 63.100 -0.045 0.000 0.768 106 P CB 0.170 31.854 31.700 -0.026 0.000 0.838 107 N N 0.028 118.688 118.700 -0.066 0.000 2.727 107 N HA -0.159 4.581 4.740 0.001 0.000 0.249 107 N C -0.511 174.946 175.510 -0.088 0.000 1.048 107 N CA 1.405 54.408 53.050 -0.080 0.000 0.714 107 N CB -1.725 36.739 38.487 -0.040 0.000 0.959 107 N HN 0.550 nan 8.380 nan 0.000 0.544 108 S N -1.599 114.038 115.700 -0.106 0.000 2.617 108 S HA 0.201 4.672 4.470 0.001 0.000 0.237 108 S C -0.082 174.452 174.600 -0.111 0.000 1.142 108 S CA -0.928 57.224 58.200 -0.081 0.000 1.167 108 S CB 0.465 63.645 63.200 -0.034 0.000 1.068 108 S HN 0.139 nan 8.310 nan 0.000 0.470 109 N N 1.347 119.877 118.700 -0.283 0.000 2.492 109 N HA 0.368 5.109 4.740 0.001 0.000 0.262 109 N C 0.683 176.131 175.510 -0.103 0.000 1.202 109 N CA 0.552 53.400 53.050 -0.336 0.000 0.926 109 N CB 1.466 39.397 38.487 -0.926 0.000 1.078 109 N HN 0.605 nan 8.380 nan 0.000 0.454 110 G N 0.215 109.088 108.800 0.122 0.000 2.665 110 G HA2 0.052 4.013 3.960 0.001 0.000 0.204 110 G HA3 0.052 4.013 3.960 0.001 0.000 0.204 110 G C 0.600 175.716 174.900 0.360 0.000 1.883 110 G CA 0.087 45.334 45.100 0.246 0.000 0.734 110 G HN 0.534 nan 8.290 nan 0.000 0.811 111 S N -0.753 115.118 115.700 0.285 0.000 2.604 111 S HA 0.275 4.745 4.470 0.001 0.000 0.235 111 S C 0.616 175.569 174.600 0.588 0.000 1.043 111 S CA -0.143 58.339 58.200 0.469 0.000 0.997 111 S CB 0.208 63.679 63.200 0.452 0.000 0.956 111 S HN 0.376 nan 8.310 nan 0.000 0.535 112 Q N 1.473 121.482 119.800 0.348 0.000 2.313 112 Q HA 0.488 4.828 4.340 0.001 0.000 0.266 112 Q C -0.848 175.400 176.000 0.414 0.000 0.989 112 Q CA -0.018 55.947 55.803 0.270 0.000 0.890 112 Q CB 0.509 29.335 28.738 0.147 0.000 1.200 112 Q HN 0.663 nan 8.270 nan 0.000 0.396 113 F N 0.260 120.412 119.950 0.336 0.000 2.664 113 F HA 0.794 5.321 4.527 0.001 0.000 0.317 113 F C -1.224 174.809 175.800 0.389 0.000 1.108 113 F CA -1.763 56.472 58.000 0.392 0.000 0.957 113 F CB 1.049 40.339 39.000 0.483 0.000 1.365 113 F HN 0.364 nan 8.300 nan 0.000 0.475 114 F N -0.865 119.206 119.950 0.202 0.000 2.599 114 F HA 0.850 5.377 4.527 0.001 0.000 0.311 114 F C -1.862 174.001 175.800 0.105 0.000 1.076 114 F CA -1.948 56.074 58.000 0.037 0.000 0.937 114 F CB 1.340 40.252 39.000 -0.147 0.000 1.282 114 F HN 0.411 nan 8.300 nan 0.000 0.460 115 V N 1.843 121.866 119.914 0.183 0.000 2.384 115 V HA 0.498 4.619 4.120 0.001 0.000 0.287 115 V C 0.123 176.216 176.094 -0.000 0.000 1.020 115 V CA -0.487 61.818 62.300 0.008 0.000 0.850 115 V CB 1.348 33.204 31.823 0.056 0.000 0.987 115 V HN 1.076 nan 8.190 nan 0.000 0.436 116 T N 0.714 115.243 114.554 -0.042 0.000 2.899 116 T HA 0.340 4.691 4.350 0.001 0.000 0.295 116 T C 0.747 175.434 174.700 -0.022 0.000 1.033 116 T CA 0.290 62.384 62.100 -0.011 0.000 1.084 116 T CB 1.361 70.230 68.868 0.003 0.000 0.979 116 T HN 0.861 nan 8.240 nan 0.000 0.532 117 T N -2.081 112.483 114.554 0.017 0.000 3.170 117 T HA 0.645 4.996 4.350 0.001 0.000 0.288 117 T C 0.131 174.869 174.700 0.064 0.000 0.992 117 T CA -0.088 62.029 62.100 0.028 0.000 0.909 117 T CB -0.090 68.787 68.868 0.015 0.000 1.133 117 T HN 1.221 nan 8.240 nan 0.000 0.530 118 A N 1.263 124.135 122.820 0.085 0.000 2.564 118 A HA 0.809 5.129 4.320 0.001 0.000 0.291 118 A C -3.287 174.345 177.584 0.080 0.000 1.102 118 A CA -1.612 50.486 52.037 0.103 0.000 0.660 118 A CB 0.357 19.447 19.000 0.150 0.000 1.283 118 A HN 0.102 nan 8.150 nan 0.000 0.430 119 P HA 0.295 nan 4.420 nan 0.000 0.271 119 P C -0.026 177.185 177.300 -0.148 0.000 1.216 119 P CA 0.428 63.536 63.100 0.013 0.000 0.771 119 P CB 0.633 32.370 31.700 0.062 0.000 0.864 120 T N -0.692 113.627 114.554 -0.390 0.000 3.630 120 T HA 0.272 4.622 4.350 0.001 0.000 0.238 120 T C -1.907 172.160 174.700 -1.054 0.000 1.195 120 T CA -1.603 59.807 62.100 -1.151 0.000 1.433 120 T CB 0.268 68.673 68.868 -0.771 0.000 0.940 120 T HN 0.177 nan 8.240 nan 0.000 0.641 121 P HA -0.028 nan 4.420 nan 0.000 0.226 121 P C 1.070 178.285 177.300 -0.140 0.000 1.153 121 P CA 0.517 63.493 63.100 -0.206 0.000 0.777 121 P CB -0.366 31.342 31.700 0.013 0.000 0.794 122 W N -0.351 120.936 121.300 -0.021 0.000 2.937 122 W HA 0.179 4.839 4.660 0.000 0.000 0.245 122 W C 1.277 177.791 176.519 -0.009 0.000 1.306 122 W CA 0.034 57.367 57.345 -0.019 0.000 1.470 122 W CB -1.577 27.855 29.460 -0.047 0.000 1.132 122 W HN -0.222 nan 8.180 nan 0.000 0.675 123 L N 0.744 121.713 121.223 -0.424 0.000 2.567 123 L HA 0.124 4.464 4.340 0.001 0.000 0.225 123 L C 0.464 177.343 176.870 0.015 0.000 1.119 123 L CA -0.077 54.634 54.840 -0.215 0.000 0.871 123 L CB -0.693 41.002 42.059 -0.607 0.000 1.036 123 L HN -0.229 nan 8.230 nan 0.000 0.459 124 D N 1.001 121.411 120.400 0.016 0.000 2.443 124 D HA 0.204 4.844 4.640 0.001 0.000 0.239 124 D C 1.309 177.716 176.300 0.177 0.000 1.136 124 D CA 1.372 55.495 54.000 0.206 0.000 0.879 124 D CB 1.146 42.038 40.800 0.154 0.000 1.195 124 D HN 0.239 nan 8.370 nan 0.000 0.443 125 G N 2.228 111.138 108.800 0.183 0.000 2.189 125 G HA2 -0.339 3.622 3.960 0.001 0.000 0.267 125 G HA3 -0.339 3.622 3.960 0.001 0.000 0.267 125 G C 1.286 176.250 174.900 0.105 0.000 0.975 125 G CA 0.195 45.370 45.100 0.124 0.000 0.644 125 G HN 0.480 nan 8.290 nan 0.000 0.537 126 R N -0.522 120.066 120.500 0.147 0.000 2.369 126 R HA 0.190 4.530 4.340 0.001 0.000 0.210 126 R C 0.146 176.354 176.300 -0.152 0.000 0.881 126 R CA 0.370 56.483 56.100 0.021 0.000 1.031 126 R CB 0.453 30.791 30.300 0.065 0.000 1.184 126 R HN 0.602 nan 8.270 nan 0.000 0.581 127 H N -0.232 118.991 119.070 0.256 0.000 2.717 127 H HA 0.269 4.826 4.556 0.001 0.000 0.366 127 H C -0.740 174.724 175.328 0.227 0.000 1.132 127 H CA -0.785 55.442 56.048 0.298 0.000 1.180 127 H CB 2.931 33.003 29.762 0.517 0.000 1.678 127 H HN -0.263 nan 8.280 nan 0.000 0.537 128 V N 3.828 123.897 119.914 0.259 0.000 2.455 128 V HA 0.021 4.141 4.120 0.001 0.000 0.273 128 V C 0.392 176.592 176.094 0.176 0.000 1.045 128 V CA -0.323 62.089 62.300 0.187 0.000 0.976 128 V CB 0.953 32.874 31.823 0.164 0.000 0.993 128 V HN 0.393 nan 8.190 nan 0.000 0.475 129 V N 7.119 127.049 119.914 0.027 0.000 2.465 129 V HA 0.330 4.450 4.120 0.001 0.000 0.279 129 V C 0.399 176.551 176.094 0.096 0.000 1.045 129 V CA 0.010 62.223 62.300 -0.146 0.000 0.938 129 V CB 1.012 32.667 31.823 -0.279 0.000 0.986 129 V HN 0.926 nan 8.190 nan 0.000 0.467 130 F N 1.558 121.428 119.950 -0.133 0.000 2.915 130 F HA 0.814 5.341 4.527 0.001 0.000 0.347 130 F C 0.459 175.922 175.800 -0.561 0.000 1.104 130 F CA -0.080 57.847 58.000 -0.122 0.000 1.126 130 F CB 0.160 39.087 39.000 -0.122 0.000 1.145 130 F HN 0.573 nan 8.300 nan 0.000 0.541 131 G N 1.051 109.073 108.800 -1.296 0.000 2.550 131 G HA2 0.560 4.521 3.960 0.001 0.000 0.293 131 G HA3 0.560 4.521 3.960 0.001 0.000 0.293 131 G C -2.109 172.176 174.900 -1.026 0.000 1.402 131 G CA -0.880 43.310 45.100 -1.516 0.000 0.784 131 G HN 0.366 nan 8.290 nan 0.000 0.482 132 K N -1.282 118.724 120.400 -0.655 0.000 2.536 132 K HA 0.693 5.014 4.320 0.001 0.000 0.269 132 K C -1.185 175.322 176.600 -0.154 0.000 0.965 132 K CA -0.929 55.254 56.287 -0.174 0.000 0.860 132 K CB 2.163 34.849 32.500 0.310 0.000 1.423 132 K HN 0.362 nan 8.250 nan 0.000 0.438 133 V N 2.633 122.507 119.914 -0.068 0.000 2.479 133 V HA -0.004 4.116 4.120 0.001 0.000 0.281 133 V C 1.084 177.177 176.094 -0.003 0.000 1.031 133 V CA -0.048 62.229 62.300 -0.038 0.000 1.038 133 V CB 0.778 32.596 31.823 -0.010 0.000 0.981 133 V HN 0.716 nan 8.190 nan 0.000 0.478 134 V N 1.396 121.301 119.914 -0.014 0.000 3.643 134 V HA 0.488 4.608 4.120 0.001 0.000 0.280 134 V C 0.383 176.481 176.094 0.007 0.000 1.351 134 V CA 0.351 62.653 62.300 0.002 0.000 1.073 134 V CB -0.048 31.773 31.823 -0.003 0.000 0.863 134 V HN 0.835 nan 8.190 nan 0.000 0.436 135 E N -0.562 119.642 120.200 0.008 0.000 2.380 135 E HA 0.536 4.887 4.350 0.001 0.000 0.281 135 E C 0.223 176.836 176.600 0.022 0.000 0.999 135 E CA 0.025 56.433 56.400 0.014 0.000 0.800 135 E CB 1.671 31.378 29.700 0.012 0.000 1.228 135 E HN 0.580 nan 8.360 nan 0.000 0.436 136 G N 2.732 111.546 108.800 0.024 0.000 2.130 136 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 136 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 136 G C 0.598 175.512 174.900 0.024 0.000 0.999 136 G CA 0.429 45.548 45.100 0.030 0.000 0.686 136 G HN 0.469 nan 8.290 nan 0.000 0.515 137 M N 1.603 121.214 119.600 0.019 0.000 2.202 137 M HA 0.010 4.490 4.480 0.001 0.000 0.262 137 M C 2.389 178.695 176.300 0.009 0.000 1.063 137 M CA 2.514 57.823 55.300 0.014 0.000 1.097 137 M CB -0.329 32.282 32.600 0.019 0.000 1.382 137 M HN 0.498 nan 8.290 nan 0.000 0.413 138 D N -1.107 119.299 120.400 0.011 0.000 2.158 138 D HA -0.159 4.481 4.640 0.001 0.000 0.197 138 D C 1.794 178.096 176.300 0.004 0.000 0.995 138 D CA 1.684 55.689 54.000 0.009 0.000 0.846 138 D CB -0.970 39.837 40.800 0.011 0.000 0.941 138 D HN 0.339 nan 8.370 nan 0.000 0.456 139 V N 0.793 120.712 119.914 0.008 0.000 2.407 139 V HA -0.164 3.957 4.120 0.001 0.000 0.245 139 V C 2.960 179.040 176.094 -0.024 0.000 1.041 139 V CA 0.900 63.203 62.300 0.006 0.000 1.040 139 V CB -0.280 31.563 31.823 0.033 0.000 0.671 139 V HN 0.084 nan 8.190 nan 0.000 0.455 140 V N 0.098 119.995 119.914 -0.028 0.000 2.332 140 V HA -0.317 3.804 4.120 0.001 0.000 0.248 140 V C 2.505 178.559 176.094 -0.066 0.000 1.055 140 V CA 2.326 64.585 62.300 -0.069 0.000 1.038 140 V CB -0.711 31.085 31.823 -0.045 0.000 0.651 140 V HN 0.484 nan 8.190 nan 0.000 0.450 141 K N 0.671 121.051 120.400 -0.032 0.000 2.020 141 K HA -0.239 4.082 4.320 0.001 0.000 0.212 141 K C 2.082 178.665 176.600 -0.028 0.000 1.050 141 K CA 1.838 58.111 56.287 -0.022 0.000 0.929 141 K CB -0.370 32.126 32.500 -0.005 0.000 0.714 141 K HN 0.377 nan 8.250 nan 0.000 0.443 142 K N -0.490 119.895 120.400 -0.025 0.000 2.074 142 K HA -0.148 4.173 4.320 0.001 0.000 0.209 142 K C 1.937 178.513 176.600 -0.041 0.000 1.048 142 K CA 1.671 57.945 56.287 -0.023 0.000 0.926 142 K CB -0.290 32.202 32.500 -0.014 0.000 0.713 142 K HN -0.034 nan 8.250 nan 0.000 0.444 143 V N 1.927 121.795 119.914 -0.077 0.000 2.261 143 V HA -0.269 3.851 4.120 0.001 0.000 0.246 143 V C 2.165 178.201 176.094 -0.097 0.000 1.047 143 V CA 2.258 64.487 62.300 -0.117 0.000 1.015 143 V CB -0.628 31.044 31.823 -0.251 0.000 0.642 143 V HN 0.500 nan 8.190 nan 0.000 0.446 144 E N 0.512 120.656 120.200 -0.093 0.000 2.333 144 E HA -0.199 4.151 4.350 0.001 0.000 0.198 144 E C 1.478 178.061 176.600 -0.028 0.000 1.007 144 E CA 1.756 58.118 56.400 -0.063 0.000 0.845 144 E CB -0.584 29.085 29.700 -0.050 0.000 0.766 144 E HN 0.723 nan 8.360 nan 0.000 0.507 145 N N 0.888 119.574 118.700 -0.023 0.000 2.336 145 N HA 0.009 4.750 4.740 0.001 0.000 0.189 145 N C -0.384 175.123 175.510 -0.005 0.000 1.113 145 N CA 0.284 53.328 53.050 -0.008 0.000 0.858 145 N CB 0.333 38.817 38.487 -0.004 0.000 0.970 145 N HN 0.216 nan 8.380 nan 0.000 0.471 146 T N -0.141 114.407 114.554 -0.010 0.000 2.900 146 T HA 0.147 4.497 4.350 0.001 0.000 0.307 146 T C 0.327 175.030 174.700 0.005 0.000 1.065 146 T CA -0.344 61.756 62.100 -0.001 0.000 1.105 146 T CB 1.257 70.127 68.868 0.002 0.000 0.979 146 T HN -0.102 nan 8.240 nan 0.000 0.544 147 K N 1.744 122.150 120.400 0.009 0.000 2.401 147 K HA 0.343 4.663 4.320 0.001 0.000 0.278 147 K C 0.676 177.284 176.600 0.015 0.000 1.018 147 K CA -0.006 56.287 56.287 0.012 0.000 0.981 147 K CB 0.350 32.857 32.500 0.012 0.000 0.933 147 K HN 0.902 nan 8.250 nan 0.000 0.477 148 T N -0.929 113.634 114.554 0.015 0.000 2.907 148 T HA 0.712 5.062 4.350 0.001 0.000 0.292 148 T C 0.397 175.109 174.700 0.019 0.000 1.043 148 T CA -0.927 61.184 62.100 0.019 0.000 1.003 148 T CB 2.062 70.941 68.868 0.018 0.000 1.084 148 T HN 0.498 nan 8.240 nan 0.000 0.483 149 G N 1.045 109.859 108.800 0.023 0.000 3.310 149 G HA2 0.537 4.498 3.960 0.001 0.000 0.176 149 G HA3 0.537 4.498 3.960 0.001 0.000 0.176 149 G C -0.532 174.381 174.900 0.023 0.000 1.307 149 G CA -0.982 44.131 45.100 0.021 0.000 0.935 149 G HN 0.680 nan 8.290 nan 0.000 0.628 150 L N 1.558 122.794 121.223 0.023 0.000 2.525 150 L HA 0.073 4.414 4.340 0.001 0.000 0.278 150 L C 0.765 177.653 176.870 0.031 0.000 1.218 150 L CA 0.420 55.274 54.840 0.023 0.000 0.878 150 L CB -0.978 41.094 42.059 0.022 0.000 1.127 150 L HN 0.796 nan 8.230 nan 0.000 0.492 151 N N 1.778 120.496 118.700 0.029 0.000 2.696 151 N HA -0.264 4.476 4.740 0.001 0.000 0.254 151 N C -0.341 175.194 175.510 0.042 0.000 0.988 151 N CA 0.664 53.736 53.050 0.037 0.000 0.775 151 N CB -1.159 37.354 38.487 0.043 0.000 0.933 151 N HN 0.702 nan 8.380 nan 0.000 0.539 152 D N -2.572 117.849 120.400 0.034 0.000 2.945 152 D HA -0.172 4.468 4.640 0.001 0.000 0.225 152 D C -0.418 175.900 176.300 0.029 0.000 1.158 152 D CA 1.042 55.060 54.000 0.030 0.000 0.805 152 D CB -0.771 40.047 40.800 0.030 0.000 1.098 152 D HN 0.614 nan 8.370 nan 0.000 0.426 153 K N 0.934 121.359 120.400 0.042 0.000 2.312 153 K HA 0.295 4.615 4.320 0.001 0.000 0.287 153 K C -2.395 174.231 176.600 0.043 0.000 1.062 153 K CA -1.410 54.910 56.287 0.054 0.000 0.934 153 K CB 0.957 33.495 32.500 0.064 0.000 1.027 153 K HN -0.130 nan 8.250 nan 0.000 0.478 154 P HA -0.089 nan 4.420 nan 0.000 0.265 154 P C 0.016 177.339 177.300 0.039 0.000 1.187 154 P CA 0.010 63.133 63.100 0.039 0.000 0.766 154 P CB 0.622 32.351 31.700 0.049 0.000 0.820 155 K N 1.873 122.291 120.400 0.030 0.000 2.103 155 K HA -0.020 4.300 4.320 0.001 0.000 0.204 155 K C 0.560 177.177 176.600 0.029 0.000 1.052 155 K CA 1.419 57.722 56.287 0.027 0.000 0.945 155 K CB -0.114 32.398 32.500 0.020 0.000 0.722 155 K HN 0.493 nan 8.250 nan 0.000 0.443 156 K N 0.480 120.899 120.400 0.031 0.000 2.123 156 K HA 0.480 4.801 4.320 0.001 0.000 0.259 156 K C -0.536 176.092 176.600 0.046 0.000 0.960 156 K CA -0.557 55.750 56.287 0.033 0.000 0.872 156 K CB 1.924 34.442 32.500 0.029 0.000 1.079 156 K HN -0.038 nan 8.250 nan 0.000 0.440 157 A N 1.805 124.655 122.820 0.050 0.000 2.425 157 A HA 0.266 4.587 4.320 0.001 0.000 0.249 157 A C -0.187 177.448 177.584 0.086 0.000 1.084 157 A CA -0.425 51.653 52.037 0.070 0.000 0.781 157 A CB 0.299 19.336 19.000 0.061 0.000 1.019 157 A HN 0.424 nan 8.150 nan 0.000 0.490 158 V N 3.900 123.887 119.914 0.121 0.000 2.293 158 V HA 0.297 4.417 4.120 0.001 0.000 0.275 158 V C 0.277 176.498 176.094 0.211 0.000 1.021 158 V CA -0.356 62.039 62.300 0.159 0.000 0.815 158 V CB 0.667 32.593 31.823 0.172 0.000 1.025 158 V HN 0.921 nan 8.190 nan 0.000 0.448 159 K N 3.868 124.366 120.400 0.163 0.000 2.156 159 K HA 0.654 4.974 4.320 0.001 0.000 0.254 159 K C -0.667 176.013 176.600 0.133 0.000 0.950 159 K CA -0.804 55.562 56.287 0.132 0.000 0.849 159 K CB 1.626 34.186 32.500 0.100 0.000 1.100 159 K HN 0.562 nan 8.250 nan 0.000 0.434 160 I N 4.169 124.775 120.570 0.060 0.000 2.269 160 I HA 0.017 4.188 4.170 0.001 0.000 0.293 160 I C 0.937 177.097 176.117 0.072 0.000 1.106 160 I CA -0.257 61.060 61.300 0.028 0.000 1.248 160 I CB 0.583 38.459 38.000 -0.208 0.000 1.444 160 I HN 0.663 nan 8.210 nan 0.000 0.497 161 N N 3.357 122.122 118.700 0.108 0.000 2.188 161 N HA -0.119 4.622 4.740 0.001 0.000 0.184 161 N C 0.001 175.577 175.510 0.111 0.000 1.018 161 N CA 1.314 54.426 53.050 0.102 0.000 0.858 161 N CB 0.225 38.775 38.487 0.105 0.000 0.989 161 N HN 0.619 nan 8.380 nan 0.000 0.426 162 D N -1.864 118.627 120.400 0.152 0.000 2.661 162 D HA 0.441 5.081 4.640 0.001 0.000 0.228 162 D C -1.327 175.080 176.300 0.178 0.000 1.210 162 D CA -0.648 53.450 54.000 0.165 0.000 0.826 162 D CB 1.274 42.205 40.800 0.219 0.000 1.542 162 D HN 0.254 nan 8.370 nan 0.000 0.447 163 C N 0.473 119.783 119.300 0.016 0.000 3.318 163 C HA 1.130 5.590 4.460 0.001 0.000 0.322 163 C C 0.163 174.787 174.990 -0.609 0.000 1.398 163 C CA -0.041 58.811 59.018 -0.277 0.000 1.339 163 C CB 1.118 28.985 27.740 0.211 0.000 1.668 163 C HN 0.888 nan 8.230 nan 0.000 0.462 164 G N -0.549 107.654 108.800 -0.995 0.000 2.317 164 G HA2 0.542 4.503 3.960 0.001 0.000 0.293 164 G HA3 0.542 4.503 3.960 0.001 0.000 0.293 164 G C -2.103 172.551 174.900 -0.409 0.000 1.287 164 G CA -0.031 44.741 45.100 -0.548 0.000 0.850 164 G HN 1.511 nan 8.290 nan 0.000 0.515 165 V N 1.360 121.216 119.914 -0.097 0.000 2.370 165 V HA 0.521 4.641 4.120 0.001 0.000 0.283 165 V C 0.752 176.915 176.094 0.115 0.000 1.023 165 V CA -0.526 61.768 62.300 -0.010 0.000 0.857 165 V CB 0.835 32.641 31.823 -0.028 0.000 0.985 165 V HN 0.636 nan 8.190 nan 0.000 0.443 166 L N 0.000 121.312 121.223 0.149 0.000 2.949 166 L HA 0.000 4.340 4.340 0.001 0.000 0.249 166 L CA 0.000 54.914 54.840 0.124 0.000 0.813 166 L CB 0.000 42.126 42.059 0.112 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502