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 1hxz_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.542 177.584 -0.070 0.000 1.274 13 A CA 0.000 52.090 52.037 0.088 0.000 0.836 13 A CB 0.000 19.103 19.000 0.172 0.000 0.831 14 E N 1.316 121.509 120.200 -0.011 0.000 2.110 14 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 14 E C 1.688 178.208 176.600 -0.134 0.000 0.988 14 E CA 1.757 58.084 56.400 -0.120 0.000 0.804 14 E CB -0.044 29.684 29.700 0.048 0.000 0.745 14 E HN 0.889 nan 8.360 nan 0.000 0.458 15 A N 1.013 123.798 122.820 -0.058 0.000 1.969 15 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 15 A C 2.426 179.974 177.584 -0.059 0.000 1.169 15 A CA 1.452 53.462 52.037 -0.046 0.000 0.635 15 A CB -0.975 18.020 19.000 -0.008 0.000 0.810 15 A HN 0.461 nan 8.150 nan 0.000 0.445 16 G N -0.307 108.450 108.800 -0.071 0.000 2.421 16 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.217 16 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.217 16 G C 1.469 176.256 174.900 -0.189 0.000 1.143 16 G CA 0.996 46.074 45.100 -0.036 0.000 0.784 16 G HN 0.471 nan 8.290 nan 0.000 0.541 17 I N 0.792 121.108 120.570 -0.423 0.000 2.480 17 I HA -0.010 4.159 4.170 -0.001 0.000 0.251 17 I C 0.969 177.085 176.117 -0.001 0.000 1.124 17 I CA 0.289 61.383 61.300 -0.343 0.000 1.444 17 I CB -0.369 37.247 38.000 -0.640 0.000 1.098 17 I HN -0.077 nan 8.210 nan 0.000 0.428 18 T N 2.024 116.514 114.554 -0.107 0.000 2.908 18 T HA 0.389 4.738 4.350 -0.001 0.000 0.301 18 T C 0.314 174.973 174.700 -0.068 0.000 1.019 18 T CA 0.834 62.892 62.100 -0.070 0.000 1.152 18 T CB 0.521 69.335 68.868 -0.090 0.000 0.966 18 T HN 0.678 nan 8.240 nan 0.000 0.540 19 G N 2.637 111.383 108.800 -0.090 0.000 2.320 19 G HA2 0.231 4.191 3.960 -0.001 0.000 0.274 19 G HA3 0.231 4.191 3.960 -0.001 0.000 0.274 19 G C -0.892 173.804 174.900 -0.340 0.000 1.324 19 G CA -0.948 44.013 45.100 -0.232 0.000 0.957 19 G HN 0.681 nan 8.290 nan 0.000 0.481 20 T N 0.649 114.879 114.554 -0.540 0.000 2.795 20 T HA 0.610 4.959 4.350 -0.001 0.000 0.282 20 T C -1.081 172.979 174.700 -1.068 0.000 0.980 20 T CA 0.233 61.929 62.100 -0.673 0.000 1.012 20 T CB 0.922 69.467 68.868 -0.538 0.000 0.936 20 T HN 0.459 nan 8.240 nan 0.000 0.457 21 W N 1.837 122.469 121.300 -1.113 0.000 2.761 21 W HA 0.634 5.294 4.660 -0.000 0.000 0.340 21 W C -1.188 174.816 176.519 -0.859 0.000 1.072 21 W CA -0.910 55.853 57.345 -0.969 0.000 1.215 21 W CB 1.232 29.904 29.460 -1.314 0.000 1.420 21 W HN 0.562 nan 8.180 nan 0.000 0.519 22 Y N 2.532 122.950 120.300 0.197 0.000 2.425 22 Y HA 0.317 4.866 4.550 -0.001 0.000 0.344 22 Y C 0.506 176.540 175.900 0.225 0.000 0.969 22 Y CA -1.300 56.904 58.100 0.174 0.000 1.052 22 Y CB 1.277 39.766 38.460 0.049 0.000 1.215 22 Y HN 0.412 nan 8.280 nan 0.000 0.451 23 N N 0.683 119.521 118.700 0.230 0.000 2.604 23 N HA 0.149 4.888 4.740 -0.001 0.000 0.297 23 N C 0.184 175.710 175.510 0.027 0.000 1.266 23 N CA -0.579 52.398 53.050 -0.120 0.000 0.961 23 N CB 0.727 38.951 38.487 -0.439 0.000 1.166 23 N HN 0.546 nan 8.380 nan 0.000 0.601 24 Q N -0.574 119.224 119.800 -0.003 0.000 2.403 24 Q HA 0.179 4.519 4.340 -0.001 0.000 0.203 24 Q C 0.807 176.838 176.000 0.051 0.000 0.932 24 Q CA 0.354 56.182 55.803 0.041 0.000 0.945 24 Q CB -0.137 28.632 28.738 0.051 0.000 1.045 24 Q HN 0.492 nan 8.270 nan 0.000 0.511 25 L N -0.902 120.358 121.223 0.061 0.000 2.585 25 L HA 0.252 4.591 4.340 -0.001 0.000 0.226 25 L C 1.130 178.045 176.870 0.075 0.000 1.113 25 L CA 0.835 55.717 54.840 0.070 0.000 0.876 25 L CB 0.206 42.316 42.059 0.085 0.000 1.072 25 L HN 0.289 nan 8.230 nan 0.000 0.468 26 G N -1.245 107.609 108.800 0.089 0.000 2.131 26 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.201 26 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.201 26 G C 0.230 175.202 174.900 0.120 0.000 1.000 26 G CA 0.099 45.254 45.100 0.091 0.000 0.680 26 G HN 0.217 nan 8.290 nan 0.000 0.514 27 S N -0.297 115.494 115.700 0.152 0.000 2.593 27 S HA 0.859 5.329 4.470 -0.001 0.000 0.297 27 S C 0.054 174.702 174.600 0.080 0.000 1.112 27 S CA -0.149 58.127 58.200 0.127 0.000 1.043 27 S CB 2.014 65.351 63.200 0.228 0.000 1.054 27 S HN 0.438 nan 8.310 nan 0.000 0.516 28 T N 2.992 117.495 114.554 -0.085 0.000 2.886 28 T HA 0.643 4.992 4.350 -0.001 0.000 0.292 28 T C -1.224 173.285 174.700 -0.318 0.000 1.012 28 T CA -0.511 61.482 62.100 -0.178 0.000 0.982 28 T CB 0.685 69.493 68.868 -0.100 0.000 1.018 28 T HN 0.492 nan 8.240 nan 0.000 0.451 29 F N 1.897 121.583 119.950 -0.439 0.000 2.561 29 F HA 0.808 5.335 4.527 -0.001 0.000 0.313 29 F C -1.708 173.899 175.800 -0.322 0.000 1.126 29 F CA -1.635 56.093 58.000 -0.455 0.000 0.918 29 F CB 0.782 39.411 39.000 -0.619 0.000 1.199 29 F HN 0.407 nan 8.300 nan 0.000 0.444 30 I N 5.439 125.991 120.570 -0.030 0.000 2.354 30 I HA 0.639 4.809 4.170 -0.001 0.000 0.292 30 I C -0.881 175.254 176.117 0.030 0.000 0.989 30 I CA -1.234 60.016 61.300 -0.083 0.000 1.188 30 I CB 1.699 39.637 38.000 -0.104 0.000 1.342 30 I HN 0.685 nan 8.210 nan 0.000 0.457 31 V N 5.206 125.138 119.914 0.029 0.000 3.007 31 V HA 0.585 4.705 4.120 -0.001 0.000 0.311 31 V C -0.641 175.421 176.094 -0.054 0.000 1.120 31 V CA -0.047 62.243 62.300 -0.016 0.000 0.980 31 V CB 2.772 34.583 31.823 -0.019 0.000 1.033 31 V HN 0.772 nan 8.190 nan 0.000 0.429 32 T N 4.942 119.451 114.554 -0.076 0.000 2.809 32 T HA 0.705 5.054 4.350 -0.001 0.000 0.284 32 T C -0.367 174.283 174.700 -0.084 0.000 0.992 32 T CA 0.074 62.131 62.100 -0.071 0.000 0.957 32 T CB 1.324 70.165 68.868 -0.046 0.000 0.942 32 T HN 1.111 nan 8.240 nan 0.000 0.439 33 A N 2.935 125.681 122.820 -0.125 0.000 2.252 33 A HA 0.729 5.048 4.320 -0.001 0.000 0.309 33 A C 0.813 178.421 177.584 0.040 0.000 1.285 33 A CA -0.600 51.346 52.037 -0.153 0.000 0.900 33 A CB 0.148 18.829 19.000 -0.532 0.000 1.157 33 A HN 0.920 nan 8.150 nan 0.000 0.536 34 G N 0.536 109.434 108.800 0.164 0.000 2.539 34 G HA2 0.467 4.427 3.960 -0.001 0.000 0.258 34 G HA3 0.467 4.427 3.960 -0.001 0.000 0.258 34 G C 1.035 176.048 174.900 0.190 0.000 1.202 34 G CA 0.102 45.283 45.100 0.135 0.000 0.851 34 G HN 1.276 nan 8.290 nan 0.000 0.556 35 A N 0.477 123.359 122.820 0.103 0.000 2.067 35 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 35 A C 1.793 179.390 177.584 0.021 0.000 1.158 35 A CA 1.813 53.898 52.037 0.080 0.000 0.661 35 A CB -0.157 18.870 19.000 0.044 0.000 0.801 35 A HN 0.672 nan 8.150 nan 0.000 0.452 36 D N -1.893 118.513 120.400 0.010 0.000 2.328 36 D HA 0.224 4.863 4.640 -0.001 0.000 0.226 36 D C 1.121 177.356 176.300 -0.108 0.000 1.066 36 D CA 0.864 54.842 54.000 -0.038 0.000 0.861 36 D CB -0.449 40.342 40.800 -0.014 0.000 0.912 36 D HN 0.715 nan 8.370 nan 0.000 0.521 37 G N -0.049 108.635 108.800 -0.194 0.000 2.157 37 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.239 37 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.239 37 G C 0.406 175.257 174.900 -0.082 0.000 0.982 37 G CA 0.048 44.858 45.100 -0.482 0.000 0.650 37 G HN 0.786 nan 8.290 nan 0.000 0.527 38 A N 0.013 122.895 122.820 0.103 0.000 2.316 38 A HA 0.821 5.140 4.320 -0.001 0.000 0.284 38 A C 0.102 177.805 177.584 0.198 0.000 1.115 38 A CA -0.140 51.975 52.037 0.130 0.000 0.812 38 A CB 0.690 19.730 19.000 0.066 0.000 1.064 38 A HN 0.834 nan 8.150 nan 0.000 0.489 39 L N 1.554 122.849 121.223 0.119 0.000 2.356 39 L HA 0.607 4.946 4.340 -0.001 0.000 0.277 39 L C -0.030 176.825 176.870 -0.026 0.000 0.996 39 L CA -0.295 54.559 54.840 0.024 0.000 0.822 39 L CB 2.213 44.270 42.059 -0.002 0.000 1.256 39 L HN 0.781 nan 8.230 nan 0.000 0.413 40 T N 1.674 116.193 114.554 -0.058 0.000 2.912 40 T HA 0.874 5.224 4.350 -0.001 0.000 0.299 40 T C -0.375 174.275 174.700 -0.083 0.000 1.052 40 T CA 0.088 62.154 62.100 -0.058 0.000 0.996 40 T CB 1.941 70.793 68.868 -0.025 0.000 1.070 40 T HN 0.903 nan 8.240 nan 0.000 0.465 41 G N 1.798 110.548 108.800 -0.083 0.000 2.364 41 G HA2 0.517 4.476 3.960 -0.001 0.000 0.286 41 G HA3 0.517 4.476 3.960 -0.001 0.000 0.286 41 G C -1.361 173.514 174.900 -0.041 0.000 1.241 41 G CA -0.435 44.623 45.100 -0.070 0.000 0.887 41 G HN 0.835 nan 8.290 nan 0.000 0.484 42 T N -0.124 114.421 114.554 -0.015 0.000 2.886 42 T HA 0.567 4.916 4.350 -0.001 0.000 0.292 42 T C -1.868 172.891 174.700 0.098 0.000 1.012 42 T CA -0.197 61.929 62.100 0.044 0.000 0.982 42 T CB 1.964 70.849 68.868 0.030 0.000 1.018 42 T HN 0.526 nan 8.240 nan 0.000 0.451 43 Y N 3.167 123.506 120.300 0.065 0.000 2.335 43 Y HA 0.539 5.089 4.550 -0.001 0.000 0.338 43 Y C 0.210 176.275 175.900 0.276 0.000 0.977 43 Y CA -0.566 57.621 58.100 0.145 0.000 1.114 43 Y CB 0.810 39.332 38.460 0.104 0.000 1.182 43 Y HN 0.798 nan 8.280 nan 0.000 0.463 44 E N 2.005 122.272 120.200 0.111 0.000 2.459 44 E HA 0.576 4.925 4.350 -0.001 0.000 0.275 44 E C -1.216 175.462 176.600 0.130 0.000 0.987 44 E CA -1.156 55.362 56.400 0.196 0.000 0.828 44 E CB 1.358 31.112 29.700 0.090 0.000 1.428 44 E HN 0.492 nan 8.360 nan 0.000 0.457 45 S N -0.348 115.441 115.700 0.147 0.000 2.624 45 S HA 0.434 4.904 4.470 -0.001 0.000 0.263 45 S C 1.248 175.893 174.600 0.076 0.000 1.287 45 S CA -0.129 58.140 58.200 0.115 0.000 0.990 45 S CB 1.208 64.468 63.200 0.100 0.000 0.950 45 S HN 0.785 nan 8.310 nan 0.000 0.561 46 A N 0.738 123.605 122.820 0.077 0.000 1.940 46 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 46 A C 2.114 179.731 177.584 0.054 0.000 1.176 46 A CA 1.766 53.850 52.037 0.078 0.000 0.631 46 A CB -1.365 17.673 19.000 0.062 0.000 0.814 46 A HN 0.801 nan 8.150 nan 0.000 0.446 47 V N -1.005 118.931 119.914 0.037 0.000 2.358 47 V HA 0.091 4.210 4.120 -0.001 0.000 0.246 47 V C 2.142 178.243 176.094 0.012 0.000 1.047 47 V CA 1.649 63.960 62.300 0.018 0.000 1.035 47 V CB -1.397 30.431 31.823 0.009 0.000 0.658 47 V HN 1.230 nan 8.190 nan 0.000 0.452 48 G N 1.418 110.228 108.800 0.017 0.000 2.141 48 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.242 48 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.242 48 G C 0.119 175.005 174.900 -0.023 0.000 0.982 48 G CA 0.198 45.300 45.100 0.003 0.000 0.662 48 G HN 0.741 nan 8.290 nan 0.000 0.527 49 N N 0.403 119.082 118.700 -0.034 0.000 2.395 49 N HA 0.356 5.095 4.740 -0.001 0.000 0.246 49 N C 1.571 177.002 175.510 -0.130 0.000 1.246 49 N CA 0.569 53.573 53.050 -0.076 0.000 0.879 49 N CB 0.826 39.266 38.487 -0.079 0.000 1.098 49 N HN 0.715 nan 8.380 nan 0.000 0.444 50 A N 2.168 124.874 122.820 -0.190 0.000 1.948 50 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 50 A C 1.804 179.088 177.584 -0.501 0.000 1.177 50 A CA 1.814 53.681 52.037 -0.284 0.000 0.636 50 A CB -0.674 18.154 19.000 -0.286 0.000 0.815 50 A HN 0.833 nan 8.150 nan 0.000 0.449 51 E N 0.421 120.251 120.200 -0.616 0.000 2.338 51 E HA -0.062 4.288 4.350 -0.001 0.000 0.197 51 E C 1.706 178.145 176.600 -0.270 0.000 1.007 51 E CA 1.077 57.120 56.400 -0.594 0.000 0.849 51 E CB -0.164 29.294 29.700 -0.403 0.000 0.774 51 E HN 0.742 nan 8.360 nan 0.000 0.506 52 S N -0.203 115.397 115.700 -0.167 0.000 2.568 52 S HA 0.231 4.701 4.470 -0.001 0.000 0.232 52 S C 0.458 175.078 174.600 0.034 0.000 0.975 52 S CA -0.631 57.584 58.200 0.026 0.000 0.949 52 S CB 0.206 63.469 63.200 0.105 0.000 0.829 52 S HN -0.043 nan 8.310 nan 0.000 0.479 53 R N 0.907 121.288 120.500 -0.199 0.000 2.312 53 R HA 0.568 4.907 4.340 -0.001 0.000 0.311 53 R C -1.548 174.565 176.300 -0.310 0.000 1.004 53 R CA -0.379 55.666 56.100 -0.092 0.000 0.902 53 R CB 0.800 31.061 30.300 -0.064 0.000 1.073 53 R HN 0.344 nan 8.270 nan 0.000 0.457 54 Y N 0.254 120.660 120.300 0.178 0.000 2.512 54 Y HA 0.272 4.821 4.550 -0.001 0.000 0.348 54 Y C 0.161 176.094 175.900 0.055 0.000 0.990 54 Y CA -1.093 57.082 58.100 0.125 0.000 1.033 54 Y CB 1.578 40.117 38.460 0.131 0.000 1.259 54 Y HN 0.185 nan 8.280 nan 0.000 0.461 55 V N 4.405 124.407 119.914 0.147 0.000 2.715 55 V HA 0.237 4.356 4.120 -0.001 0.000 0.299 55 V C -0.309 175.797 176.094 0.021 0.000 1.054 55 V CA -0.175 62.161 62.300 0.061 0.000 1.077 55 V CB 0.608 32.452 31.823 0.035 0.000 0.972 55 V HN 0.567 nan 8.190 nan 0.000 0.484 56 L N 2.975 124.189 121.223 -0.014 0.000 2.401 56 L HA 0.976 5.316 4.340 -0.001 0.000 0.266 56 L C -0.575 176.267 176.870 -0.048 0.000 0.991 56 L CA -0.189 54.622 54.840 -0.048 0.000 0.818 56 L CB 2.274 44.238 42.059 -0.158 0.000 1.321 56 L HN 0.549 nan 8.230 nan 0.000 0.413 57 T N 1.103 115.660 114.554 0.005 0.000 2.933 57 T HA 0.920 5.269 4.350 -0.001 0.000 0.305 57 T C -0.466 174.284 174.700 0.084 0.000 1.092 57 T CA 0.210 62.321 62.100 0.017 0.000 1.008 57 T CB 1.381 70.258 68.868 0.016 0.000 1.102 57 T HN 1.368 nan 8.240 nan 0.000 0.469 58 G N 2.802 111.653 108.800 0.084 0.000 2.634 58 G HA2 0.724 4.683 3.960 -0.001 0.000 0.309 58 G HA3 0.724 4.683 3.960 -0.001 0.000 0.309 58 G C -1.947 173.028 174.900 0.126 0.000 1.299 58 G CA -0.766 44.420 45.100 0.143 0.000 0.798 58 G HN 0.714 nan 8.290 nan 0.000 0.490 59 R N -1.160 119.433 120.500 0.155 0.000 2.740 59 R HA 0.604 4.943 4.340 -0.001 0.000 0.273 59 R C -1.668 174.768 176.300 0.226 0.000 0.998 59 R CA -0.657 55.530 56.100 0.145 0.000 0.900 59 R CB 1.710 32.047 30.300 0.061 0.000 1.223 59 R HN 0.896 nan 8.270 nan 0.000 0.466 60 Y N -2.216 118.102 120.300 0.031 0.000 2.625 60 Y HA 0.440 4.990 4.550 -0.001 0.000 0.338 60 Y C -0.876 175.043 175.900 0.031 0.000 1.123 60 Y CA -1.528 56.594 58.100 0.037 0.000 1.046 60 Y CB 1.102 39.575 38.460 0.022 0.000 1.299 60 Y HN 0.411 nan 8.280 nan 0.000 0.464 61 D N 1.487 121.884 120.400 -0.006 0.000 2.344 61 D HA 0.122 4.762 4.640 -0.001 0.000 0.253 61 D C 0.720 176.916 176.300 -0.173 0.000 1.255 61 D CA 0.522 54.468 54.000 -0.091 0.000 0.894 61 D CB 0.930 41.758 40.800 0.046 0.000 1.067 61 D HN 0.690 nan 8.370 nan 0.000 0.492 62 S N 2.319 117.772 115.700 -0.411 0.000 2.603 62 S HA 0.201 4.670 4.470 -0.001 0.000 0.220 62 S C 0.830 175.410 174.600 -0.034 0.000 0.967 62 S CA -0.074 57.953 58.200 -0.288 0.000 0.920 62 S CB 0.290 63.264 63.200 -0.378 0.000 0.773 62 S HN 0.450 nan 8.310 nan 0.000 0.529 63 A N 2.444 125.254 122.820 -0.017 0.000 3.410 63 A HA 0.538 4.858 4.320 -0.001 0.000 0.276 63 A C -2.491 175.116 177.584 0.039 0.000 0.995 63 A CA -1.221 50.828 52.037 0.020 0.000 0.934 63 A CB 0.358 19.358 19.000 -0.001 0.000 1.191 63 A HN 0.389 nan 8.150 nan 0.000 0.511 64 P HA 0.379 nan 4.420 nan 0.000 0.271 64 P C 0.410 177.749 177.300 0.064 0.000 1.233 64 P CA 0.090 63.239 63.100 0.082 0.000 0.789 64 P CB 0.807 32.583 31.700 0.128 0.000 0.951 65 A N 1.068 123.922 122.820 0.057 0.000 2.406 65 A HA 0.298 4.617 4.320 -0.001 0.000 0.243 65 A C 1.225 178.838 177.584 0.049 0.000 1.082 65 A CA 0.436 52.500 52.037 0.045 0.000 0.786 65 A CB -0.592 18.431 19.000 0.039 0.000 1.029 65 A HN 0.661 nan 8.150 nan 0.000 0.495 66 T N -2.235 112.343 114.554 0.040 0.000 3.176 66 T HA 0.200 4.550 4.350 -0.001 0.000 0.263 66 T C 0.040 174.760 174.700 0.033 0.000 1.021 66 T CA 0.503 62.627 62.100 0.040 0.000 0.905 66 T CB -0.412 68.477 68.868 0.036 0.000 1.057 66 T HN 0.689 nan 8.240 nan 0.000 0.558 67 D N 0.509 120.927 120.400 0.031 0.000 2.336 67 D HA 0.361 5.001 4.640 -0.001 0.000 0.228 67 D C 1.586 177.901 176.300 0.024 0.000 1.120 67 D CA 0.137 54.152 54.000 0.025 0.000 0.839 67 D CB -0.499 40.314 40.800 0.022 0.000 0.932 67 D HN 0.427 nan 8.370 nan 0.000 0.509 68 G N -0.781 108.036 108.800 0.029 0.000 2.157 68 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.239 68 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.239 68 G C 0.380 175.294 174.900 0.024 0.000 0.982 68 G CA 0.090 45.205 45.100 0.024 0.000 0.650 68 G HN 0.394 nan 8.290 nan 0.000 0.527 69 S N 0.198 115.917 115.700 0.031 0.000 2.603 69 S HA 0.604 5.073 4.470 -0.001 0.000 0.268 69 S C 1.198 175.824 174.600 0.043 0.000 1.317 69 S CA 0.129 58.349 58.200 0.034 0.000 1.012 69 S CB 1.284 64.507 63.200 0.039 0.000 0.926 69 S HN 1.223 nan 8.310 nan 0.000 0.539 70 G N 0.520 109.346 108.800 0.042 0.000 2.651 70 G HA2 0.405 4.364 3.960 -0.001 0.000 0.260 70 G HA3 0.405 4.364 3.960 -0.001 0.000 0.260 70 G C -0.695 174.270 174.900 0.109 0.000 1.216 70 G CA -0.419 44.713 45.100 0.053 0.000 0.913 70 G HN 0.570 nan 8.290 nan 0.000 0.535 71 T N 0.801 115.461 114.554 0.178 0.000 2.770 71 T HA 0.548 4.898 4.350 -0.001 0.000 0.297 71 T C 0.555 175.384 174.700 0.214 0.000 0.997 71 T CA -0.014 62.226 62.100 0.232 0.000 0.949 71 T CB 1.076 70.162 68.868 0.363 0.000 0.941 71 T HN 0.813 nan 8.240 nan 0.000 0.457 72 A N 4.095 127.013 122.820 0.163 0.000 2.477 72 A HA 0.639 4.959 4.320 -0.001 0.000 0.246 72 A C -0.182 177.509 177.584 0.179 0.000 1.078 72 A CA -0.193 51.929 52.037 0.143 0.000 0.770 72 A CB -0.367 18.690 19.000 0.096 0.000 1.011 72 A HN 0.806 nan 8.150 nan 0.000 0.494 73 L N -0.767 120.560 121.223 0.174 0.000 2.765 73 L HA 1.032 5.371 4.340 -0.001 0.000 0.263 73 L C -0.196 176.776 176.870 0.170 0.000 1.068 73 L CA -0.047 54.919 54.840 0.208 0.000 0.903 73 L CB 1.091 43.303 42.059 0.255 0.000 1.512 73 L HN 1.316 nan 8.230 nan 0.000 0.404 74 G N -1.318 107.603 108.800 0.203 0.000 2.667 74 G HA2 0.628 4.588 3.960 -0.001 0.000 0.294 74 G HA3 0.628 4.588 3.960 -0.001 0.000 0.294 74 G C -2.468 172.575 174.900 0.238 0.000 1.467 74 G CA -0.035 45.133 45.100 0.113 0.000 0.852 74 G HN 1.548 nan 8.290 nan 0.000 0.521 75 W N -0.315 121.000 121.300 0.026 0.000 3.025 75 W HA 0.830 5.489 4.660 -0.000 0.000 0.343 75 W C -1.028 175.525 176.519 0.056 0.000 1.246 75 W CA -1.262 56.064 57.345 -0.030 0.000 1.178 75 W CB 1.051 30.394 29.460 -0.195 0.000 1.463 75 W HN 0.614 nan 8.180 nan 0.000 0.578 76 T N 1.592 116.284 114.554 0.230 0.000 2.900 76 T HA 0.660 5.009 4.350 -0.001 0.000 0.295 76 T C -1.556 173.185 174.700 0.068 0.000 1.044 76 T CA -0.687 61.466 62.100 0.088 0.000 0.995 76 T CB 1.916 70.782 68.868 -0.003 0.000 1.072 76 T HN 0.469 nan 8.240 nan 0.000 0.473 77 V N 1.858 121.701 119.914 -0.118 0.000 2.524 77 V HA 0.707 4.826 4.120 -0.001 0.000 0.297 77 V C -0.210 175.449 176.094 -0.725 0.000 1.035 77 V CA -1.008 61.040 62.300 -0.420 0.000 0.867 77 V CB 1.579 32.971 31.823 -0.720 0.000 1.004 77 V HN 1.127 nan 8.190 nan 0.000 0.426 78 A N 3.935 126.474 122.820 -0.468 0.000 2.289 78 A HA 0.568 4.888 4.320 -0.001 0.000 0.298 78 A C -0.405 176.939 177.584 -0.400 0.000 1.208 78 A CA -0.405 51.412 52.037 -0.367 0.000 0.845 78 A CB 0.208 19.136 19.000 -0.120 0.000 1.125 78 A HN 0.943 nan 8.150 nan 0.000 0.517 79 W N 2.684 123.918 121.300 -0.109 0.000 1.435 79 W HA 0.308 4.967 4.660 -0.001 0.000 0.471 79 W C 0.789 177.319 176.519 0.019 0.000 0.590 79 W CA 0.077 57.264 57.345 -0.262 0.000 2.419 79 W CB 0.007 29.267 29.460 -0.334 0.000 1.251 79 W HN 0.605 nan 8.180 nan 0.000 0.338 80 K N 2.416 123.040 120.400 0.374 0.000 2.501 80 K HA 0.243 4.562 4.320 -0.001 0.000 0.252 80 K C -0.581 176.230 176.600 0.351 0.000 0.934 80 K CA -0.567 55.928 56.287 0.346 0.000 0.797 80 K CB 1.106 33.700 32.500 0.157 0.000 1.270 80 K HN 0.164 nan 8.250 nan 0.000 0.431 81 N N 1.210 120.052 118.700 0.236 0.000 3.439 81 N HA 0.244 4.983 4.740 -0.001 0.000 0.343 81 N C -0.129 175.420 175.510 0.065 0.000 1.597 81 N CA -0.739 52.359 53.050 0.080 0.000 0.733 81 N CB 0.044 38.451 38.487 -0.133 0.000 1.973 81 N HN 0.398 nan 8.380 nan 0.000 0.646 82 N N -1.187 117.527 118.700 0.024 0.000 2.521 82 N HA 0.031 4.770 4.740 -0.001 0.000 0.188 82 N C -0.080 175.257 175.510 -0.288 0.000 1.146 82 N CA 0.727 53.685 53.050 -0.155 0.000 0.893 82 N CB -0.086 38.227 38.487 -0.291 0.000 0.975 82 N HN 0.490 nan 8.380 nan 0.000 0.451 83 Y N -0.219 120.066 120.300 -0.023 0.000 2.589 83 Y HA 0.345 4.894 4.550 -0.001 0.000 0.271 83 Y C 0.732 176.642 175.900 0.016 0.000 1.107 83 Y CA -0.160 57.935 58.100 -0.009 0.000 1.273 83 Y CB 0.686 39.132 38.460 -0.024 0.000 1.266 83 Y HN -0.209 nan 8.280 nan 0.000 0.504 84 R N -0.051 120.573 120.500 0.207 0.000 2.799 84 R HA 0.460 4.799 4.340 -0.001 0.000 0.270 84 R C -1.590 174.805 176.300 0.159 0.000 1.010 84 R CA -0.986 55.214 56.100 0.167 0.000 0.916 84 R CB 1.536 31.959 30.300 0.205 0.000 1.228 84 R HN -0.172 nan 8.270 nan 0.000 0.469 85 N N -0.036 118.698 118.700 0.056 0.000 2.519 85 N HA 0.300 5.040 4.740 -0.001 0.000 0.291 85 N C -1.232 174.155 175.510 -0.206 0.000 1.107 85 N CA -0.275 52.736 53.050 -0.065 0.000 0.904 85 N CB 2.191 40.554 38.487 -0.207 0.000 1.500 85 N HN 0.731 nan 8.380 nan 0.000 0.510 86 A N 2.287 125.059 122.820 -0.080 0.000 2.387 86 A HA 0.189 4.509 4.320 -0.001 0.000 0.234 86 A C -0.027 177.558 177.584 0.002 0.000 1.253 86 A CA -0.043 51.956 52.037 -0.064 0.000 0.894 86 A CB -0.493 18.483 19.000 -0.039 0.000 0.963 86 A HN 0.776 nan 8.150 nan 0.000 0.508 87 H N 0.712 119.840 119.070 0.097 0.000 2.506 87 H HA -0.160 4.396 4.556 -0.001 0.000 0.323 87 H C 0.102 175.472 175.328 0.070 0.000 1.076 87 H CA 0.983 57.073 56.048 0.070 0.000 1.108 87 H CB -2.007 27.780 29.762 0.042 0.000 1.569 87 H HN 0.800 nan 8.280 nan 0.000 0.399 88 S N -1.907 113.914 115.700 0.202 0.000 2.611 88 S HA 0.902 5.372 4.470 -0.001 0.000 0.268 88 S C -0.804 173.930 174.600 0.223 0.000 1.156 88 S CA -0.541 57.777 58.200 0.197 0.000 0.817 88 S CB 2.818 66.128 63.200 0.182 0.000 1.122 88 S HN 0.922 nan 8.310 nan 0.000 0.466 89 A N 0.576 123.476 122.820 0.134 0.000 2.520 89 A HA 0.847 5.166 4.320 -0.001 0.000 0.298 89 A C -0.700 176.844 177.584 -0.067 0.000 1.051 89 A CA -0.702 51.288 52.037 -0.079 0.000 0.690 89 A CB 1.708 20.648 19.000 -0.101 0.000 1.281 89 A HN 0.857 nan 8.150 nan 0.000 0.402 90 T N 1.908 116.325 114.554 -0.228 0.000 2.863 90 T HA 0.742 5.092 4.350 -0.001 0.000 0.285 90 T C -0.164 174.275 174.700 -0.435 0.000 1.009 90 T CA -0.135 61.757 62.100 -0.346 0.000 0.989 90 T CB 1.531 70.065 68.868 -0.556 0.000 1.004 90 T HN 1.074 nan 8.240 nan 0.000 0.455 91 T N 0.033 114.332 114.554 -0.425 0.000 2.824 91 T HA 0.615 4.964 4.350 -0.001 0.000 0.282 91 T C -1.092 173.361 174.700 -0.411 0.000 0.993 91 T CA -0.857 61.066 62.100 -0.295 0.000 0.967 91 T CB 1.175 69.945 68.868 -0.162 0.000 0.960 91 T HN 0.544 nan 8.240 nan 0.000 0.441 92 W N 1.859 122.790 121.300 -0.615 0.000 2.529 92 W HA 0.590 5.249 4.660 -0.001 0.000 0.321 92 W C 0.038 176.228 176.519 -0.549 0.000 1.047 92 W CA -0.812 56.135 57.345 -0.664 0.000 1.216 92 W CB 2.227 30.796 29.460 -1.485 0.000 1.357 92 W HN 0.716 nan 8.180 nan 0.000 0.489 93 S N 1.995 117.653 115.700 -0.072 0.000 2.532 93 S HA 0.875 5.344 4.470 -0.001 0.000 0.299 93 S C -0.120 174.504 174.600 0.039 0.000 1.105 93 S CA -0.001 58.180 58.200 -0.031 0.000 1.018 93 S CB 1.363 64.548 63.200 -0.024 0.000 1.021 93 S HN 0.760 nan 8.310 nan 0.000 0.483 94 G N 2.790 111.633 108.800 0.071 0.000 2.435 94 G HA2 0.508 4.468 3.960 -0.001 0.000 0.296 94 G HA3 0.508 4.468 3.960 -0.001 0.000 0.296 94 G C -2.109 172.871 174.900 0.134 0.000 1.240 94 G CA -0.615 44.555 45.100 0.115 0.000 0.872 94 G HN 0.885 nan 8.290 nan 0.000 0.480 95 Q N -1.290 118.600 119.800 0.150 0.000 2.379 95 Q HA 0.631 4.971 4.340 -0.001 0.000 0.278 95 Q C -1.910 174.194 176.000 0.174 0.000 1.068 95 Q CA -1.067 54.830 55.803 0.157 0.000 0.816 95 Q CB 2.697 31.504 28.738 0.114 0.000 1.387 95 Q HN 0.782 nan 8.270 nan 0.000 0.413 96 Y N 1.448 121.784 120.300 0.060 0.000 2.308 96 Y HA 0.571 5.120 4.550 -0.001 0.000 0.329 96 Y C -1.478 174.466 175.900 0.075 0.000 1.111 96 Y CA -0.599 57.519 58.100 0.029 0.000 1.179 96 Y CB 1.450 39.905 38.460 -0.010 0.000 1.201 96 Y HN 0.494 nan 8.280 nan 0.000 0.483 97 V N 7.167 126.684 119.914 -0.661 0.000 2.407 97 V HA 0.546 4.665 4.120 -0.001 0.000 0.291 97 V C 0.576 176.205 176.094 -0.775 0.000 1.018 97 V CA -0.440 61.534 62.300 -0.544 0.000 0.842 97 V CB 0.964 32.677 31.823 -0.183 0.000 0.996 97 V HN 1.086 nan 8.190 nan 0.000 0.426 98 G N 2.494 110.883 108.800 -0.685 0.000 2.563 98 G HA2 0.736 4.696 3.960 -0.001 0.000 0.283 98 G HA3 0.736 4.696 3.960 -0.001 0.000 0.283 98 G C 0.257 175.117 174.900 -0.067 0.000 1.309 98 G CA 0.219 45.152 45.100 -0.278 0.000 1.022 98 G HN 1.593 nan 8.290 nan 0.000 0.501 99 G N -2.574 106.244 108.800 0.031 0.000 2.384 99 G HA2 0.417 4.376 3.960 -0.001 0.000 0.668 99 G HA3 0.417 4.376 3.960 -0.001 0.000 0.668 99 G C 0.888 175.813 174.900 0.040 0.000 1.280 99 G CA 0.435 45.553 45.100 0.030 0.000 0.992 99 G HN 1.656 nan 8.290 nan 0.000 0.512 100 A N -0.673 122.165 122.820 0.029 0.000 1.978 100 A HA 0.155 4.474 4.320 -0.001 0.000 0.220 100 A C 1.317 178.918 177.584 0.030 0.000 1.170 100 A CA 2.324 54.376 52.037 0.024 0.000 0.636 100 A CB -0.263 18.747 19.000 0.017 0.000 0.810 100 A HN 0.687 nan 8.150 nan 0.000 0.448 101 E N 0.026 120.249 120.200 0.038 0.000 3.351 101 E HA 0.478 4.827 4.350 -0.001 0.000 0.220 101 E C -0.295 176.355 176.600 0.083 0.000 1.150 101 E CA -0.387 56.046 56.400 0.055 0.000 1.359 101 E CB 0.616 30.344 29.700 0.047 0.000 1.365 101 E HN 0.524 nan 8.360 nan 0.000 0.434 102 A N 2.846 125.731 122.820 0.108 0.000 2.483 102 A HA 0.356 4.675 4.320 -0.001 0.000 0.238 102 A C 0.431 178.218 177.584 0.339 0.000 1.070 102 A CA 0.048 52.190 52.037 0.174 0.000 0.770 102 A CB 0.309 19.481 19.000 0.286 0.000 1.008 102 A HN 0.472 nan 8.150 nan 0.000 0.497 103 R N 0.818 121.513 120.500 0.325 0.000 2.712 103 R HA 0.550 4.890 4.340 -0.001 0.000 0.272 103 R C -2.134 174.293 176.300 0.212 0.000 1.032 103 R CA -0.703 55.649 56.100 0.419 0.000 0.874 103 R CB 0.432 30.899 30.300 0.279 0.000 1.256 103 R HN 0.508 nan 8.270 nan 0.000 0.468 104 I N 1.694 122.379 120.570 0.191 0.000 2.411 104 I HA 0.339 4.509 4.170 -0.001 0.000 0.284 104 I C -0.605 175.711 176.117 0.333 0.000 1.012 104 I CA -0.748 60.643 61.300 0.152 0.000 1.119 104 I CB 1.705 39.672 38.000 -0.055 0.000 1.261 104 I HN 0.497 nan 8.210 nan 0.000 0.448 105 N N 4.686 123.537 118.700 0.252 0.000 2.422 105 N HA 0.479 5.219 4.740 -0.001 0.000 0.266 105 N C -0.372 175.302 175.510 0.272 0.000 1.007 105 N CA -0.373 52.827 53.050 0.250 0.000 0.941 105 N CB 1.495 40.075 38.487 0.154 0.000 1.115 105 N HN 0.621 nan 8.380 nan 0.000 0.492 106 T N -0.680 114.085 114.554 0.352 0.000 2.865 106 T HA 0.444 4.793 4.350 -0.001 0.000 0.294 106 T C -0.961 173.918 174.700 0.298 0.000 1.119 106 T CA -0.895 61.408 62.100 0.340 0.000 1.007 106 T CB 1.922 71.097 68.868 0.511 0.000 1.225 106 T HN 0.300 nan 8.240 nan 0.000 0.515 107 Q N 0.678 120.591 119.800 0.187 0.000 2.347 107 Q HA 0.514 4.854 4.340 -0.001 0.000 0.271 107 Q C -1.331 174.663 176.000 -0.011 0.000 1.064 107 Q CA -0.946 54.871 55.803 0.023 0.000 0.800 107 Q CB 2.554 31.268 28.738 -0.040 0.000 1.304 107 Q HN 0.838 nan 8.270 nan 0.000 0.438 108 W N 2.480 123.677 121.300 -0.171 0.000 2.902 108 W HA 0.773 5.433 4.660 -0.001 0.000 0.346 108 W C -1.910 174.409 176.519 -0.333 0.000 1.139 108 W CA -1.101 55.989 57.345 -0.424 0.000 1.139 108 W CB 0.791 29.705 29.460 -0.909 0.000 1.439 108 W HN 0.428 nan 8.180 nan 0.000 0.558 109 L N 3.344 124.592 121.223 0.041 0.000 2.406 109 L HA 0.367 4.707 4.340 -0.001 0.000 0.272 109 L C -0.968 175.941 176.870 0.064 0.000 0.980 109 L CA -0.955 53.906 54.840 0.035 0.000 0.831 109 L CB 1.858 43.880 42.059 -0.061 0.000 1.253 109 L HN 0.274 nan 8.230 nan 0.000 0.406 110 L N 3.313 124.640 121.223 0.173 0.000 2.276 110 L HA 0.564 4.903 4.340 -0.001 0.000 0.286 110 L C -0.346 176.544 176.870 0.032 0.000 1.024 110 L CA 0.362 55.241 54.840 0.065 0.000 0.826 110 L CB 1.518 43.611 42.059 0.057 0.000 1.211 110 L HN 0.454 nan 8.230 nan 0.000 0.422 111 T N 3.353 117.913 114.554 0.009 0.000 2.794 111 T HA 0.559 4.908 4.350 -0.001 0.000 0.280 111 T C -0.124 174.585 174.700 0.015 0.000 0.987 111 T CA -0.374 61.724 62.100 -0.003 0.000 0.993 111 T CB 1.126 69.985 68.868 -0.015 0.000 0.939 111 T HN 0.653 nan 8.240 nan 0.000 0.449 112 S N 1.441 117.139 115.700 -0.002 0.000 2.549 112 S HA 0.645 5.114 4.470 -0.001 0.000 0.297 112 S C 0.704 175.309 174.600 0.007 0.000 1.115 112 S CA -0.897 57.312 58.200 0.015 0.000 1.059 112 S CB 1.420 64.614 63.200 -0.009 0.000 1.046 112 S HN 0.896 nan 8.310 nan 0.000 0.506 113 G N 1.968 110.788 108.800 0.032 0.000 2.354 113 G HA2 0.454 4.413 3.960 -0.001 0.000 0.266 113 G HA3 0.454 4.413 3.960 -0.001 0.000 0.266 113 G C 0.091 174.978 174.900 -0.021 0.000 1.242 113 G CA -0.193 44.909 45.100 0.003 0.000 0.923 113 G HN 0.701 nan 8.290 nan 0.000 0.476 114 T N -0.868 113.669 114.554 -0.029 0.000 2.865 114 T HA 0.745 5.095 4.350 -0.001 0.000 0.294 114 T C 0.496 175.182 174.700 -0.022 0.000 1.119 114 T CA -0.214 61.866 62.100 -0.034 0.000 1.007 114 T CB 1.525 70.363 68.868 -0.050 0.000 1.225 114 T HN 0.742 nan 8.240 nan 0.000 0.515 115 T N -1.448 113.099 114.554 -0.012 0.000 2.788 115 T HA 0.314 4.663 4.350 -0.001 0.000 0.287 115 T C 1.149 175.861 174.700 0.019 0.000 1.007 115 T CA -0.302 61.800 62.100 0.002 0.000 1.005 115 T CB 0.800 69.674 68.868 0.010 0.000 1.012 115 T HN 0.877 nan 8.240 nan 0.000 0.530 116 E N 0.414 120.629 120.200 0.026 0.000 2.110 116 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 116 E C 2.262 178.908 176.600 0.076 0.000 0.988 116 E CA 1.090 57.515 56.400 0.042 0.000 0.804 116 E CB -0.556 29.164 29.700 0.033 0.000 0.745 116 E HN 0.802 nan 8.360 nan 0.000 0.458 117 A N 0.904 123.772 122.820 0.080 0.000 2.015 117 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 117 A C 1.666 179.383 177.584 0.222 0.000 1.163 117 A CA 1.246 53.357 52.037 0.125 0.000 0.646 117 A CB -0.170 18.885 19.000 0.092 0.000 0.806 117 A HN 0.238 nan 8.150 nan 0.000 0.448 118 N N -0.486 118.295 118.700 0.134 0.000 2.230 118 N HA 0.222 4.962 4.740 -0.001 0.000 0.202 118 N C 1.436 176.898 175.510 -0.081 0.000 1.119 118 N CA 0.753 53.834 53.050 0.052 0.000 0.851 118 N CB 0.187 38.658 38.487 -0.027 0.000 0.990 118 N HN 0.420 nan 8.380 nan 0.000 0.497 119 A N 1.466 124.310 122.820 0.040 0.000 1.978 119 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 119 A C 1.943 179.524 177.584 -0.005 0.000 1.170 119 A CA 0.996 53.038 52.037 0.009 0.000 0.636 119 A CB -0.957 18.077 19.000 0.056 0.000 0.810 119 A HN 0.639 nan 8.150 nan 0.000 0.448 120 W N 1.286 122.583 121.300 -0.005 0.000 2.392 120 W HA -0.115 4.544 4.660 -0.002 0.000 0.279 120 W C 0.780 177.295 176.519 -0.007 0.000 1.225 120 W CA 1.277 58.618 57.345 -0.007 0.000 1.233 120 W CB -0.515 28.941 29.460 -0.007 0.000 1.122 120 W HN 0.503 nan 8.180 nan 0.000 0.561 121 K N 1.339 121.087 120.400 -1.086 0.000 2.699 121 K HA 0.281 4.600 4.320 -0.001 0.000 0.210 121 K C 1.121 177.429 176.600 -0.487 0.000 1.076 121 K CA 0.533 56.214 56.287 -1.010 0.000 1.109 121 K CB -0.010 31.540 32.500 -1.582 0.000 0.862 121 K HN -0.025 nan 8.250 nan 0.000 0.470 122 S N -0.551 114.972 115.700 -0.295 0.000 2.528 122 S HA 0.019 4.489 4.470 -0.001 0.000 0.219 122 S C 0.364 174.898 174.600 -0.110 0.000 0.985 122 S CA -0.110 57.989 58.200 -0.168 0.000 0.914 122 S CB -0.049 63.088 63.200 -0.104 0.000 0.776 122 S HN 0.212 nan 8.310 nan 0.000 0.526 123 T N 2.519 117.008 114.554 -0.109 0.000 2.809 123 T HA 0.596 4.945 4.350 -0.001 0.000 0.284 123 T C -0.702 173.963 174.700 -0.059 0.000 0.992 123 T CA -0.587 61.475 62.100 -0.063 0.000 0.957 123 T CB 1.535 70.373 68.868 -0.050 0.000 0.942 123 T HN 0.182 nan 8.240 nan 0.000 0.439 124 L N 2.776 123.994 121.223 -0.007 0.000 2.334 124 L HA 0.820 5.159 4.340 -0.001 0.000 0.275 124 L C -0.230 176.604 176.870 -0.061 0.000 1.036 124 L CA -1.063 53.782 54.840 0.008 0.000 0.807 124 L CB 1.683 43.824 42.059 0.136 0.000 1.231 124 L HN 0.340 nan 8.230 nan 0.000 0.438 125 V N 1.483 121.228 119.914 -0.281 0.000 2.735 125 V HA 0.977 5.096 4.120 -0.001 0.000 0.310 125 V C -0.200 175.266 176.094 -1.047 0.000 1.061 125 V CA 0.154 62.106 62.300 -0.580 0.000 0.913 125 V CB 1.756 33.379 31.823 -0.334 0.000 1.005 125 V HN 0.869 nan 8.190 nan 0.000 0.428 126 G N 4.045 111.760 108.800 -1.808 0.000 2.706 126 G HA2 0.710 4.669 3.960 -0.001 0.000 0.307 126 G HA3 0.710 4.669 3.960 -0.001 0.000 0.307 126 G C -1.588 172.542 174.900 -1.285 0.000 1.307 126 G CA -0.148 43.950 45.100 -1.670 0.000 0.790 126 G HN 1.551 nan 8.290 nan 0.000 0.503 127 H N -1.538 117.213 119.070 -0.533 0.000 2.974 127 H HA 0.784 5.340 4.556 -0.001 0.000 0.366 127 H C -1.998 173.520 175.328 0.318 0.000 1.155 127 H CA -0.943 55.061 56.048 -0.074 0.000 1.186 127 H CB 2.475 32.201 29.762 -0.060 0.000 1.799 127 H HN 0.318 nan 8.280 nan 0.000 0.541 128 D N 1.640 122.362 120.400 0.537 0.000 2.738 128 D HA 0.395 5.035 4.640 -0.001 0.000 0.237 128 D C -0.688 175.773 176.300 0.269 0.000 1.123 128 D CA -0.484 53.736 54.000 0.367 0.000 0.856 128 D CB 2.654 43.693 40.800 0.398 0.000 1.552 128 D HN 0.634 nan 8.370 nan 0.000 0.480 129 T N 1.801 116.404 114.554 0.081 0.000 2.809 129 T HA 0.460 4.809 4.350 -0.001 0.000 0.284 129 T C -0.493 174.236 174.700 0.048 0.000 0.992 129 T CA -0.443 61.755 62.100 0.163 0.000 0.957 129 T CB 0.254 69.224 68.868 0.169 0.000 0.942 129 T HN 0.059 nan 8.240 nan 0.000 0.439 130 F N 2.445 122.592 119.950 0.328 0.000 2.450 130 F HA 0.633 5.159 4.527 -0.001 0.000 0.332 130 F C 1.177 177.273 175.800 0.493 0.000 1.093 130 F CA -0.709 57.520 58.000 0.381 0.000 1.003 130 F CB 1.761 40.979 39.000 0.362 0.000 1.151 130 F HN 0.500 nan 8.300 nan 0.000 0.474 131 T N -1.669 113.276 114.554 0.652 0.000 2.916 131 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 131 T C 0.323 175.196 174.700 0.287 0.000 1.064 131 T CA -1.054 61.347 62.100 0.501 0.000 1.011 131 T CB 2.057 71.092 68.868 0.278 0.000 1.152 131 T HN 0.588 nan 8.240 nan 0.000 0.510 132 K N 0.098 120.466 120.400 -0.054 0.000 2.418 132 K HA 0.261 4.581 4.320 -0.001 0.000 0.195 132 K C 0.527 177.133 176.600 0.009 0.000 1.035 132 K CA 0.186 56.280 56.287 -0.323 0.000 1.003 132 K CB 0.063 32.274 32.500 -0.482 0.000 0.793 132 K HN 0.354 nan 8.250 nan 0.000 0.494 133 V N 0.000 119.952 119.914 0.064 0.000 2.409 133 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 133 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 133 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556