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 2fhq_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTXKEKAVEL LQKCEVVTLA SVNKEGYPRP VPXSKIAAEG ISTIWXSTGA DATA SEQUENCE DSLKTIDFLS NPKAGLCFQE KGDSVALXGE VEVVTDEKLK QELWQDWFIE DATA SEQUENCE HFPGGPTDPG YVLLKFTANH ATYWIEGTFI HKKL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.571 176.600 -0.048 0.000 0.988 4 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 4 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 8 E N 1.584 121.747 120.200 -0.062 0.000 2.077 8 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 8 E C 1.382 177.982 176.600 0.000 0.000 0.989 8 E CA 1.377 57.766 56.400 -0.017 0.000 0.800 8 E CB 0.119 29.805 29.700 -0.024 0.000 0.746 8 E HN 0.228 nan 8.360 nan 0.000 0.452 9 K N 0.397 120.780 120.400 -0.029 0.000 2.097 9 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 9 K C 2.179 178.828 176.600 0.081 0.000 1.050 9 K CA 0.965 57.258 56.287 0.010 0.000 0.938 9 K CB -0.072 32.416 32.500 -0.020 0.000 0.718 9 K HN 0.037 nan 8.250 nan 0.000 0.442 10 A N 1.125 124.002 122.820 0.095 0.000 1.898 10 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 10 A C 2.380 180.148 177.584 0.307 0.000 1.181 10 A CA 1.283 53.492 52.037 0.286 0.000 0.620 10 A CB -0.639 18.612 19.000 0.418 0.000 0.819 10 A HN 0.051 nan 8.150 nan 0.000 0.442 11 V N 0.088 120.112 119.914 0.183 0.000 2.255 11 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 11 V C 2.401 178.545 176.094 0.082 0.000 1.051 11 V CA 2.393 64.763 62.300 0.116 0.000 1.018 11 V CB -0.949 30.921 31.823 0.078 0.000 0.641 11 V HN 0.643 nan 8.190 nan 0.000 0.445 12 E N -0.373 119.875 120.200 0.079 0.000 2.118 12 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 12 E C 2.078 178.729 176.600 0.086 0.000 0.992 12 E CA 1.413 57.851 56.400 0.064 0.000 0.804 12 E CB -0.212 29.521 29.700 0.054 0.000 0.741 12 E HN 0.429 nan 8.360 nan 0.000 0.458 13 L N 0.733 122.047 121.223 0.151 0.000 2.056 13 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 13 L C 2.018 178.982 176.870 0.158 0.000 1.078 13 L CA 1.377 56.346 54.840 0.216 0.000 0.749 13 L CB -0.319 41.951 42.059 0.351 0.000 0.901 13 L HN 0.170 nan 8.230 nan 0.000 0.433 14 L N -0.903 120.332 121.223 0.019 0.000 2.046 14 L HA -0.274 4.066 4.340 -0.001 0.000 0.208 14 L C 2.545 179.307 176.870 -0.180 0.000 1.077 14 L CA 1.500 56.092 54.840 -0.414 0.000 0.747 14 L CB -0.215 41.493 42.059 -0.586 0.000 0.896 14 L HN 0.460 nan 8.230 nan 0.000 0.432 15 Q N -0.342 119.420 119.800 -0.064 0.000 2.234 15 Q HA -0.241 4.098 4.340 -0.001 0.000 0.206 15 Q C 1.761 177.755 176.000 -0.010 0.000 0.980 15 Q CA 1.492 57.279 55.803 -0.026 0.000 0.869 15 Q CB 0.055 28.794 28.738 0.002 0.000 0.912 15 Q HN 0.489 nan 8.270 nan 0.000 0.436 16 K N -0.855 119.550 120.400 0.008 0.000 2.426 16 K HA 0.104 4.423 4.320 -0.001 0.000 0.193 16 K C -0.030 176.582 176.600 0.020 0.000 1.028 16 K CA -0.079 56.221 56.287 0.022 0.000 1.047 16 K CB 0.588 33.115 32.500 0.045 0.000 0.821 16 K HN 0.045 nan 8.250 nan 0.000 0.513 17 C N 2.217 121.517 119.300 0.001 0.000 2.273 17 C HA 0.245 4.704 4.460 -0.001 0.000 0.328 17 C C 1.306 176.287 174.990 -0.014 0.000 1.275 17 C CA -0.782 58.242 59.018 0.009 0.000 1.704 17 C CB 0.711 28.467 27.740 0.026 0.000 2.326 17 C HN 0.386 nan 8.230 nan 0.000 0.517 18 E N 1.195 121.397 120.200 0.003 0.000 2.400 18 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 18 E C 0.586 177.196 176.600 0.018 0.000 1.012 18 E CA 0.593 56.995 56.400 0.005 0.000 0.875 18 E CB 0.292 29.986 29.700 -0.009 0.000 0.859 18 E HN 0.693 nan 8.360 nan 0.000 0.498 19 V N -0.945 118.982 119.914 0.023 0.000 2.769 19 V HA 0.735 4.854 4.120 -0.001 0.000 0.312 19 V C 0.118 176.245 176.094 0.055 0.000 1.061 19 V CA -1.111 61.210 62.300 0.036 0.000 0.931 19 V CB 1.766 33.605 31.823 0.026 0.000 1.010 19 V HN -0.115 nan 8.190 nan 0.000 0.433 20 V N -0.061 119.888 119.914 0.058 0.000 3.141 20 V HA 0.854 4.973 4.120 -0.001 0.000 0.312 20 V C -0.241 175.888 176.094 0.058 0.000 1.157 20 V CA -0.496 61.855 62.300 0.085 0.000 1.041 20 V CB 1.925 33.783 31.823 0.058 0.000 1.071 20 V HN 0.975 nan 8.190 nan 0.000 0.441 21 T N 3.509 118.095 114.554 0.054 0.000 2.786 21 T HA 0.577 4.926 4.350 -0.001 0.000 0.283 21 T C -0.661 174.043 174.700 0.005 0.000 0.992 21 T CA -0.220 61.897 62.100 0.028 0.000 0.954 21 T CB 1.095 69.975 68.868 0.021 0.000 0.934 21 T HN 0.765 nan 8.240 nan 0.000 0.440 22 L N 3.161 124.396 121.223 0.019 0.000 2.307 22 L HA 0.813 5.153 4.340 -0.001 0.000 0.284 22 L C -0.577 176.345 176.870 0.087 0.000 1.023 22 L CA -0.741 54.120 54.840 0.035 0.000 0.810 22 L CB 1.174 43.283 42.059 0.084 0.000 1.231 22 L HN 0.774 nan 8.230 nan 0.000 0.423 23 A N 3.351 126.245 122.820 0.124 0.000 2.343 23 A HA 0.723 5.042 4.320 -0.001 0.000 0.316 23 A C -0.384 177.324 177.584 0.206 0.000 1.104 23 A CA -0.410 51.700 52.037 0.122 0.000 0.768 23 A CB 1.678 20.730 19.000 0.087 0.000 1.213 23 A HN 0.763 nan 8.150 nan 0.000 0.456 24 S N 0.488 116.207 115.700 0.032 0.000 2.766 24 S HA 0.826 5.295 4.470 -0.001 0.000 0.307 24 S C -0.628 173.943 174.600 -0.050 0.000 1.121 24 S CA -0.683 57.440 58.200 -0.128 0.000 0.980 24 S CB 1.413 64.081 63.200 -0.888 0.000 1.159 24 S HN 0.927 nan 8.310 nan 0.000 0.546 25 V N 3.056 122.943 119.914 -0.044 0.000 2.409 25 V HA 0.426 4.546 4.120 -0.001 0.000 0.291 25 V C -0.104 175.971 176.094 -0.032 0.000 1.020 25 V CA -0.949 61.348 62.300 -0.004 0.000 0.848 25 V CB 0.833 32.673 31.823 0.029 0.000 0.990 25 V HN 1.017 nan 8.190 nan 0.000 0.430 26 N N 4.446 123.145 118.700 -0.000 0.000 2.327 26 N HA 0.195 4.934 4.740 -0.001 0.000 0.257 26 N C 0.658 176.183 175.510 0.024 0.000 1.281 26 N CA -0.514 52.535 53.050 -0.003 0.000 0.942 26 N CB 0.637 39.132 38.487 0.014 0.000 1.199 26 N HN 0.426 nan 8.380 nan 0.000 0.532 27 K N -0.446 119.967 120.400 0.021 0.000 2.283 27 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 27 K C 0.855 177.482 176.600 0.045 0.000 1.048 27 K CA 0.812 57.114 56.287 0.025 0.000 0.948 27 K CB 0.000 32.511 32.500 0.018 0.000 0.742 27 K HN 0.621 nan 8.250 nan 0.000 0.458 28 E N -0.511 119.743 120.200 0.090 0.000 2.482 28 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 28 E C 0.778 177.426 176.600 0.080 0.000 1.047 28 E CA 0.410 56.896 56.400 0.144 0.000 0.869 28 E CB 0.204 30.072 29.700 0.279 0.000 0.836 28 E HN 0.499 nan 8.360 nan 0.000 0.520 29 G N 0.623 109.442 108.800 0.033 0.000 2.175 29 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 29 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 29 G C -0.224 174.590 174.900 -0.144 0.000 0.982 29 G CA -0.009 45.043 45.100 -0.079 0.000 0.641 29 G HN 0.223 nan 8.290 nan 0.000 0.527 30 Y N 1.906 122.198 120.300 -0.014 0.000 2.304 30 Y HA 0.487 5.037 4.550 -0.001 0.000 0.328 30 Y C -1.523 174.366 175.900 -0.017 0.000 1.123 30 Y CA -1.905 56.187 58.100 -0.014 0.000 1.218 30 Y CB 1.286 39.736 38.460 -0.017 0.000 1.207 30 Y HN 0.017 nan 8.280 nan 0.000 0.495 31 P HA 0.220 nan 4.420 nan 0.000 0.279 31 P C -0.872 176.473 177.300 0.075 0.000 1.239 31 P CA -0.495 62.654 63.100 0.081 0.000 0.789 31 P CB 0.987 32.725 31.700 0.064 0.000 0.933 32 R N 3.348 123.868 120.500 0.033 0.000 2.402 32 R HA 0.332 4.672 4.340 -0.001 0.000 0.290 32 R C -2.314 173.991 176.300 0.008 0.000 1.321 32 R CA -1.713 54.390 56.100 0.005 0.000 1.283 32 R CB 1.466 31.742 30.300 -0.040 0.000 1.111 32 R HN 0.446 nan 8.270 nan 0.000 0.578 33 P HA 0.180 nan 4.420 nan 0.000 0.281 33 P C -0.471 176.837 177.300 0.013 0.000 1.252 33 P CA -0.222 62.891 63.100 0.021 0.000 0.778 33 P CB 1.589 33.299 31.700 0.017 0.000 0.895 34 V N 5.199 125.126 119.914 0.022 0.000 2.808 34 V HA 0.366 4.485 4.120 -0.001 0.000 0.308 34 V C -2.048 174.061 176.094 0.026 0.000 1.099 34 V CA -1.944 60.367 62.300 0.019 0.000 0.920 34 V CB 2.234 34.069 31.823 0.020 0.000 1.014 34 V HN 0.522 nan 8.190 nan 0.000 0.425 38 K N 5.447 125.924 120.400 0.128 0.000 2.284 38 K HA 0.406 4.725 4.320 -0.001 0.000 0.287 38 K C 0.877 177.589 176.600 0.186 0.000 1.081 38 K CA -0.447 55.916 56.287 0.127 0.000 0.910 38 K CB 0.171 32.702 32.500 0.051 0.000 1.088 38 K HN 0.704 nan 8.250 nan 0.000 0.478 39 I N 2.632 123.354 120.570 0.252 0.000 2.277 39 I HA -0.047 4.122 4.170 -0.001 0.000 0.243 39 I C 0.806 177.043 176.117 0.199 0.000 1.094 39 I CA 0.577 62.041 61.300 0.273 0.000 1.393 39 I CB 0.128 38.334 38.000 0.344 0.000 1.078 39 I HN 0.632 nan 8.210 nan 0.000 0.417 40 A N 0.050 123.015 122.820 0.242 0.000 2.612 40 A HA 0.849 5.168 4.320 -0.001 0.000 0.293 40 A C -1.518 176.231 177.584 0.276 0.000 1.075 40 A CA -0.191 51.971 52.037 0.208 0.000 0.680 40 A CB 1.356 20.441 19.000 0.141 0.000 1.279 40 A HN 0.147 nan 8.150 nan 0.000 0.411 41 A N 0.597 123.532 122.820 0.193 0.000 2.520 41 A HA 0.753 5.072 4.320 -0.001 0.000 0.298 41 A C -1.146 176.522 177.584 0.140 0.000 1.051 41 A CA -0.448 51.687 52.037 0.162 0.000 0.690 41 A CB 1.181 20.210 19.000 0.048 0.000 1.281 41 A HN 0.716 nan 8.150 nan 0.000 0.402 42 E N 1.573 121.858 120.200 0.142 0.000 2.101 42 E HA 0.484 4.833 4.350 -0.001 0.000 0.260 42 E C 0.837 177.485 176.600 0.082 0.000 0.897 42 E CA 0.097 56.561 56.400 0.108 0.000 0.744 42 E CB 1.383 31.157 29.700 0.123 0.000 1.140 42 E HN 1.526 nan 8.360 nan 0.000 0.419 43 G N 3.527 112.366 108.800 0.065 0.000 2.583 43 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.292 43 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.292 43 G C 0.670 175.617 174.900 0.080 0.000 1.203 43 G CA 0.443 45.583 45.100 0.067 0.000 0.987 43 G HN 0.718 nan 8.290 nan 0.000 0.554 44 I N -1.891 118.749 120.570 0.117 0.000 3.974 44 I HA 0.558 4.727 4.170 -0.001 0.000 0.334 44 I C 1.811 178.023 176.117 0.157 0.000 1.437 44 I CA 1.082 62.481 61.300 0.165 0.000 1.113 44 I CB 0.844 39.003 38.000 0.266 0.000 1.063 44 I HN 0.435 nan 8.210 nan 0.000 0.400 45 S N 1.555 117.316 115.700 0.102 0.000 2.388 45 S HA 0.049 4.518 4.470 -0.001 0.000 0.223 45 S C 1.098 175.716 174.600 0.030 0.000 1.034 45 S CA 1.278 59.512 58.200 0.057 0.000 0.963 45 S CB -0.127 63.093 63.200 0.034 0.000 0.827 45 S HN 0.685 nan 8.310 nan 0.000 0.481 46 T N -0.061 114.524 114.554 0.051 0.000 2.921 46 T HA 0.733 5.083 4.350 -0.001 0.000 0.297 46 T C -0.948 173.771 174.700 0.033 0.000 1.013 46 T CA -0.739 61.355 62.100 -0.010 0.000 0.990 46 T CB 1.356 70.200 68.868 -0.040 0.000 1.023 46 T HN 0.139 nan 8.240 nan 0.000 0.447 47 I N 2.418 122.979 120.570 -0.015 0.000 2.582 47 I HA 0.626 4.796 4.170 -0.001 0.000 0.292 47 I C -0.943 175.117 176.117 -0.096 0.000 1.066 47 I CA -0.689 60.633 61.300 0.036 0.000 1.053 47 I CB 1.978 40.022 38.000 0.073 0.000 1.241 47 I HN 0.673 nan 8.210 nan 0.000 0.421 51 T N -0.174 114.507 114.554 0.212 0.000 2.739 51 T HA 0.692 5.041 4.350 -0.001 0.000 0.303 51 T C 0.084 174.971 174.700 0.312 0.000 1.389 51 T CA 0.005 62.245 62.100 0.234 0.000 1.001 51 T CB 1.067 70.030 68.868 0.158 0.000 1.436 51 T HN 1.763 nan 8.240 nan 0.000 0.500 52 G N 0.710 109.700 108.800 0.318 0.000 2.406 52 G HA2 0.486 4.446 3.960 -0.001 0.000 0.251 52 G HA3 0.486 4.446 3.960 -0.001 0.000 0.251 52 G C 1.272 176.258 174.900 0.144 0.000 1.271 52 G CA 0.177 45.459 45.100 0.304 0.000 0.859 52 G HN 1.050 nan 8.290 nan 0.000 0.540 53 A N 1.865 124.738 122.820 0.088 0.000 2.024 53 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 53 A C 1.825 179.446 177.584 0.062 0.000 1.164 53 A CA 1.978 54.045 52.037 0.050 0.000 0.643 53 A CB -0.085 18.926 19.000 0.019 0.000 0.806 53 A HN 0.661 nan 8.150 nan 0.000 0.451 54 D N -0.201 120.246 120.400 0.078 0.000 2.368 54 D HA 0.062 4.701 4.640 -0.001 0.000 0.218 54 D C 0.633 176.969 176.300 0.060 0.000 1.112 54 D CA 0.471 54.508 54.000 0.063 0.000 0.834 54 D CB -0.827 40.010 40.800 0.063 0.000 0.953 54 D HN 0.372 nan 8.370 nan 0.000 0.505 55 S N -0.306 115.437 115.700 0.072 0.000 2.584 55 S HA 0.154 4.624 4.470 -0.001 0.000 0.270 55 S C 1.572 176.186 174.600 0.023 0.000 1.346 55 S CA -0.708 57.526 58.200 0.056 0.000 1.018 55 S CB 1.071 64.316 63.200 0.075 0.000 0.899 55 S HN 0.151 nan 8.310 nan 0.000 0.542 56 L N 0.641 121.864 121.223 0.001 0.000 2.079 56 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 56 L C 2.705 179.525 176.870 -0.082 0.000 1.081 56 L CA 1.546 56.366 54.840 -0.033 0.000 0.752 56 L CB -0.646 41.390 42.059 -0.039 0.000 0.896 56 L HN 0.709 nan 8.230 nan 0.000 0.433 57 K N -0.227 120.126 120.400 -0.079 0.000 2.001 57 K HA -0.173 4.146 4.320 -0.001 0.000 0.214 57 K C 2.102 178.632 176.600 -0.117 0.000 1.050 57 K CA 2.213 58.402 56.287 -0.162 0.000 0.934 57 K CB -0.540 31.981 32.500 0.035 0.000 0.718 57 K HN 0.209 nan 8.250 nan 0.000 0.443 58 T N 0.909 115.497 114.554 0.056 0.000 2.684 58 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 58 T C 1.873 176.615 174.700 0.069 0.000 1.036 58 T CA 1.665 63.840 62.100 0.125 0.000 1.148 58 T CB -0.305 68.624 68.868 0.102 0.000 0.863 58 T HN 0.113 nan 8.240 nan 0.000 0.436 59 I N 1.313 121.891 120.570 0.014 0.000 2.226 59 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 59 I C 2.324 178.426 176.117 -0.025 0.000 1.100 59 I CA 1.176 62.478 61.300 0.003 0.000 1.374 59 I CB -0.421 37.577 38.000 -0.004 0.000 1.057 59 I HN 0.117 nan 8.210 nan 0.000 0.413 60 D N 0.786 121.119 120.400 -0.113 0.000 2.106 60 D HA -0.206 4.433 4.640 -0.001 0.000 0.191 60 D C 2.137 178.381 176.300 -0.092 0.000 0.997 60 D CA 1.732 55.623 54.000 -0.181 0.000 0.834 60 D CB -0.465 40.099 40.800 -0.394 0.000 0.956 60 D HN 0.340 nan 8.370 nan 0.000 0.448 61 F N 0.352 120.320 119.950 0.030 0.000 2.325 61 F HA 0.010 4.536 4.527 -0.001 0.000 0.299 61 F C 2.325 178.134 175.800 0.016 0.000 1.090 61 F CA -0.016 57.999 58.000 0.026 0.000 1.392 61 F CB -0.007 39.011 39.000 0.030 0.000 1.053 61 F HN -0.085 nan 8.300 nan 0.000 0.521 62 L N -0.411 120.920 121.223 0.181 0.000 2.191 62 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 62 L C 2.312 179.229 176.870 0.078 0.000 1.103 62 L CA 1.583 56.486 54.840 0.106 0.000 0.769 62 L CB -0.570 41.532 42.059 0.072 0.000 0.908 62 L HN 0.209 nan 8.230 nan 0.000 0.438 63 S N -2.430 113.314 115.700 0.073 0.000 2.497 63 S HA 0.065 4.534 4.470 -0.001 0.000 0.221 63 S C 0.750 175.388 174.600 0.063 0.000 1.037 63 S CA -0.301 57.930 58.200 0.053 0.000 0.920 63 S CB 0.138 63.357 63.200 0.033 0.000 0.800 63 S HN 0.296 nan 8.310 nan 0.000 0.505 64 N N 1.893 120.652 118.700 0.097 0.000 2.549 64 N HA 0.387 5.126 4.740 -0.001 0.000 0.281 64 N C -2.661 172.979 175.510 0.217 0.000 1.084 64 N CA -1.994 51.124 53.050 0.113 0.000 0.862 64 N CB 2.099 40.635 38.487 0.081 0.000 1.333 64 N HN -0.071 nan 8.380 nan 0.000 0.523 65 P HA -0.030 nan 4.420 nan 0.000 0.233 65 P C -0.332 177.050 177.300 0.137 0.000 1.167 65 P CA 0.572 63.753 63.100 0.135 0.000 0.770 65 P CB 0.453 32.166 31.700 0.021 0.000 0.837 66 K N 0.741 121.237 120.400 0.161 0.000 2.401 66 K HA 0.448 4.767 4.320 -0.001 0.000 0.278 66 K C 0.242 177.003 176.600 0.268 0.000 1.018 66 K CA -0.010 56.364 56.287 0.144 0.000 0.981 66 K CB 0.495 33.057 32.500 0.103 0.000 0.933 66 K HN 0.029 nan 8.250 nan 0.000 0.477 67 A N 1.478 124.449 122.820 0.252 0.000 2.606 67 A HA 0.773 5.092 4.320 -0.001 0.000 0.293 67 A C -0.872 176.958 177.584 0.410 0.000 1.082 67 A CA -0.547 51.730 52.037 0.400 0.000 0.685 67 A CB 2.099 21.349 19.000 0.417 0.000 1.284 67 A HN 0.709 nan 8.150 nan 0.000 0.408 68 G N -0.623 108.372 108.800 0.325 0.000 2.612 68 G HA2 0.696 4.656 3.960 -0.001 0.000 0.298 68 G HA3 0.696 4.656 3.960 -0.001 0.000 0.298 68 G C -1.743 173.146 174.900 -0.017 0.000 1.336 68 G CA -0.520 44.706 45.100 0.210 0.000 0.953 68 G HN 1.394 nan 8.290 nan 0.000 0.482 69 L N 0.886 122.021 121.223 -0.146 0.000 2.543 69 L HA 0.662 5.002 4.340 -0.001 0.000 0.265 69 L C -0.308 176.532 176.870 -0.050 0.000 0.945 69 L CA -0.707 53.978 54.840 -0.258 0.000 0.869 69 L CB 1.410 42.983 42.059 -0.809 0.000 1.294 69 L HN 0.938 nan 8.230 nan 0.000 0.405 70 C N 1.660 120.970 119.300 0.017 0.000 2.848 70 C HA 0.958 5.417 4.460 -0.001 0.000 0.317 70 C C -0.625 174.457 174.990 0.154 0.000 1.260 70 C CA -0.960 58.065 59.018 0.011 0.000 1.656 70 C CB 1.100 28.817 27.740 -0.038 0.000 2.174 70 C HN 0.801 nan 8.230 nan 0.000 0.479 71 F N -0.201 119.769 119.950 0.033 0.000 2.668 71 F HA 0.858 5.385 4.527 -0.001 0.000 0.309 71 F C -0.964 174.866 175.800 0.051 0.000 1.117 71 F CA -0.820 57.199 58.000 0.031 0.000 0.951 71 F CB 1.239 40.260 39.000 0.035 0.000 1.323 71 F HN 0.846 nan 8.300 nan 0.000 0.451 72 Q N -0.178 119.747 119.800 0.209 0.000 2.578 72 Q HA 0.692 5.031 4.340 -0.001 0.000 0.284 72 Q C -1.932 174.146 176.000 0.131 0.000 0.960 72 Q CA -0.931 54.941 55.803 0.115 0.000 0.809 72 Q CB 2.626 31.372 28.738 0.013 0.000 1.462 72 Q HN 0.826 nan 8.270 nan 0.000 0.392 73 E N 0.544 120.810 120.200 0.110 0.000 2.321 73 E HA 0.436 4.786 4.350 -0.001 0.000 0.281 73 E C -1.392 175.247 176.600 0.066 0.000 0.910 73 E CA -0.678 55.773 56.400 0.086 0.000 0.770 73 E CB 1.129 30.891 29.700 0.103 0.000 1.225 73 E HN 0.623 nan 8.360 nan 0.000 0.417 74 K N 3.295 123.722 120.400 0.044 0.000 3.148 74 K HA -0.254 4.065 4.320 -0.001 0.000 0.267 74 K C 0.708 177.330 176.600 0.038 0.000 0.996 74 K CA 0.808 57.117 56.287 0.037 0.000 0.737 74 K CB -1.757 30.767 32.500 0.040 0.000 1.308 74 K HN 1.080 nan 8.250 nan 0.000 0.470 75 G N -0.469 108.348 108.800 0.028 0.000 2.212 75 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.266 75 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.266 75 G C -0.230 174.701 174.900 0.051 0.000 0.978 75 G CA 0.531 45.645 45.100 0.024 0.000 0.632 75 G HN 0.476 nan 8.290 nan 0.000 0.537 76 D N 0.691 121.135 120.400 0.073 0.000 2.168 76 D HA 0.659 5.298 4.640 -0.001 0.000 0.246 76 D C 0.398 176.758 176.300 0.100 0.000 1.050 76 D CA 0.682 54.751 54.000 0.116 0.000 0.857 76 D CB 1.679 42.553 40.800 0.124 0.000 1.169 76 D HN 0.630 nan 8.370 nan 0.000 0.453 77 S N -0.178 115.606 115.700 0.141 0.000 2.579 77 S HA 0.772 5.241 4.470 -0.001 0.000 0.272 77 S C -1.092 173.592 174.600 0.140 0.000 1.141 77 S CA -0.769 57.460 58.200 0.048 0.000 0.843 77 S CB 1.640 64.796 63.200 -0.074 0.000 1.122 77 S HN 0.137 nan 8.310 nan 0.000 0.468 78 V N 0.535 120.314 119.914 -0.225 0.000 2.841 78 V HA 0.895 5.014 4.120 -0.001 0.000 0.310 78 V C -0.467 175.472 176.094 -0.257 0.000 1.090 78 V CA -0.425 61.710 62.300 -0.274 0.000 0.930 78 V CB 1.815 33.203 31.823 -0.725 0.000 1.014 78 V HN 1.418 nan 8.190 nan 0.000 0.425 79 A N 5.123 127.971 122.820 0.047 0.000 2.335 79 A HA 0.912 5.232 4.320 -0.001 0.000 0.304 79 A C -0.978 176.642 177.584 0.060 0.000 1.118 79 A CA -0.398 51.696 52.037 0.094 0.000 0.757 79 A CB 0.891 20.066 19.000 0.292 0.000 1.188 79 A HN 0.747 nan 8.150 nan 0.000 0.460 83 E N -0.470 119.418 120.200 -0.520 0.000 2.256 83 E HA 0.609 4.958 4.350 -0.001 0.000 0.267 83 E C -1.018 175.330 176.600 -0.419 0.000 0.892 83 E CA -0.688 55.515 56.400 -0.328 0.000 0.775 83 E CB 2.713 32.266 29.700 -0.246 0.000 1.207 83 E HN 0.302 nan 8.360 nan 0.000 0.420 84 V N 1.542 121.229 119.914 -0.378 0.000 2.435 84 V HA 0.223 4.343 4.120 -0.001 0.000 0.290 84 V C 0.153 176.030 176.094 -0.361 0.000 1.030 84 V CA -0.623 61.374 62.300 -0.506 0.000 0.881 84 V CB 1.596 32.744 31.823 -1.125 0.000 0.983 84 V HN 0.597 nan 8.190 nan 0.000 0.445 85 E N 3.653 123.678 120.200 -0.291 0.000 2.156 85 E HA 0.487 4.837 4.350 -0.001 0.000 0.279 85 E C -1.280 175.234 176.600 -0.143 0.000 0.965 85 E CA -0.592 55.699 56.400 -0.181 0.000 0.789 85 E CB 1.890 31.496 29.700 -0.157 0.000 1.098 85 E HN 0.473 nan 8.360 nan 0.000 0.397 86 V N 5.338 125.214 119.914 -0.063 0.000 2.408 86 V HA 0.142 4.261 4.120 -0.001 0.000 0.267 86 V C -0.197 175.895 176.094 -0.004 0.000 1.047 86 V CA -0.437 61.858 62.300 -0.009 0.000 0.937 86 V CB 1.111 32.959 31.823 0.042 0.000 0.999 86 V HN 0.488 nan 8.190 nan 0.000 0.472 87 V N 5.100 125.023 119.914 0.015 0.000 2.384 87 V HA 0.353 4.472 4.120 -0.001 0.000 0.287 87 V C 0.931 177.007 176.094 -0.032 0.000 1.020 87 V CA 0.095 62.417 62.300 0.037 0.000 0.850 87 V CB 1.635 33.562 31.823 0.174 0.000 0.987 87 V HN 1.008 nan 8.190 nan 0.000 0.436 88 T N -0.765 113.761 114.554 -0.047 0.000 3.044 88 T HA 0.118 4.467 4.350 -0.001 0.000 0.260 88 T C 0.395 175.042 174.700 -0.089 0.000 1.019 88 T CA -0.187 61.854 62.100 -0.098 0.000 0.921 88 T CB -0.241 68.585 68.868 -0.071 0.000 1.053 88 T HN 0.590 nan 8.240 nan 0.000 0.533 89 D N 2.162 122.533 120.400 -0.049 0.000 2.586 89 D HA -0.060 4.579 4.640 -0.001 0.000 0.234 89 D C 1.290 177.552 176.300 -0.063 0.000 1.132 89 D CA 0.337 54.315 54.000 -0.037 0.000 0.860 89 D CB 0.660 41.456 40.800 -0.006 0.000 1.159 89 D HN 0.449 nan 8.370 nan 0.000 0.490 90 E N 3.062 123.230 120.200 -0.053 0.000 2.077 90 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 90 E C 1.212 177.788 176.600 -0.041 0.000 0.989 90 E CA 1.126 57.494 56.400 -0.053 0.000 0.800 90 E CB 0.244 29.919 29.700 -0.043 0.000 0.746 90 E HN 0.506 nan 8.360 nan 0.000 0.452 91 K N 0.106 120.485 120.400 -0.034 0.000 2.062 91 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 91 K C 2.339 178.917 176.600 -0.036 0.000 1.051 91 K CA 0.926 57.195 56.287 -0.030 0.000 0.941 91 K CB -0.116 32.368 32.500 -0.027 0.000 0.719 91 K HN 0.217 nan 8.250 nan 0.000 0.440 92 L N 1.465 122.658 121.223 -0.050 0.000 2.056 92 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 92 L C 2.363 179.207 176.870 -0.043 0.000 1.078 92 L CA 1.351 56.138 54.840 -0.089 0.000 0.749 92 L CB -0.298 41.702 42.059 -0.097 0.000 0.901 92 L HN 0.112 nan 8.230 nan 0.000 0.433 93 K N -0.325 120.050 120.400 -0.041 0.000 2.074 93 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 93 K C 2.162 178.934 176.600 0.288 0.000 1.048 93 K CA 1.592 57.891 56.287 0.020 0.000 0.926 93 K CB -0.157 32.218 32.500 -0.210 0.000 0.713 93 K HN 0.424 nan 8.250 nan 0.000 0.444 94 Q N 0.310 120.185 119.800 0.126 0.000 2.083 94 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 94 Q C 2.155 178.226 176.000 0.118 0.000 0.969 94 Q CA 0.999 56.865 55.803 0.104 0.000 0.838 94 Q CB -0.029 28.711 28.738 0.002 0.000 0.900 94 Q HN 0.366 nan 8.270 nan 0.000 0.436 95 E N 0.939 121.168 120.200 0.049 0.000 2.077 95 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 95 E C 1.634 178.242 176.600 0.013 0.000 0.989 95 E CA 0.778 57.180 56.400 0.003 0.000 0.800 95 E CB 0.136 29.797 29.700 -0.066 0.000 0.746 95 E HN 0.310 nan 8.360 nan 0.000 0.452 96 L N 0.646 121.898 121.223 0.048 0.000 2.592 96 L HA 0.086 4.425 4.340 -0.001 0.000 0.227 96 L C 1.069 178.014 176.870 0.126 0.000 1.127 96 L CA -0.339 54.535 54.840 0.057 0.000 0.884 96 L CB -0.333 41.741 42.059 0.025 0.000 1.065 96 L HN 0.298 nan 8.230 nan 0.000 0.457 97 W N 3.057 124.345 121.300 -0.019 0.000 2.257 97 W HA 0.069 4.728 4.660 -0.001 0.000 0.337 97 W C -0.525 175.606 176.519 -0.646 0.000 1.321 97 W CA 0.395 57.598 57.345 -0.236 0.000 1.267 97 W CB 0.643 30.053 29.460 -0.082 0.000 1.187 97 W HN 0.129 nan 8.180 nan 0.000 0.565 98 Q N 2.914 121.401 119.800 -2.190 0.000 2.387 98 Q HA 0.092 4.432 4.340 -0.001 0.000 0.273 98 Q C 1.069 176.041 176.000 -1.713 0.000 1.089 98 Q CA -0.622 54.173 55.803 -1.679 0.000 0.824 98 Q CB 1.909 29.794 28.738 -1.421 0.000 1.367 98 Q HN 0.398 nan 8.270 nan 0.000 0.443 99 D N 1.304 121.286 120.400 -0.697 0.000 2.104 99 D HA -0.215 4.425 4.640 -0.001 0.000 0.194 99 D C 1.454 177.610 176.300 -0.240 0.000 0.994 99 D CA 1.322 55.158 54.000 -0.273 0.000 0.830 99 D CB -0.367 40.431 40.800 -0.004 0.000 0.959 99 D HN 0.765 nan 8.370 nan 0.000 0.452 100 W N 0.745 121.918 121.300 -0.212 0.000 2.538 100 W HA -0.045 4.614 4.660 -0.001 0.000 0.254 100 W C 1.027 177.531 176.519 -0.025 0.000 1.249 100 W CA -0.153 57.141 57.345 -0.086 0.000 1.253 100 W CB -1.222 28.220 29.460 -0.031 0.000 1.130 100 W HN -0.202 nan 8.180 nan 0.000 0.618 101 F N 1.511 120.730 119.950 -1.219 0.000 2.236 101 F HA -0.190 4.336 4.527 -0.001 0.000 0.302 101 F C 2.333 177.782 175.800 -0.584 0.000 1.073 101 F CA 0.555 57.836 58.000 -1.198 0.000 1.336 101 F CB -1.582 36.248 39.000 -1.950 0.000 1.040 101 F HN -0.109 nan 8.300 nan 0.000 0.507 102 I N 0.415 120.936 120.570 -0.081 0.000 2.423 102 I HA -0.260 3.909 4.170 -0.001 0.000 0.254 102 I C 2.240 178.374 176.117 0.028 0.000 1.151 102 I CA 1.271 62.697 61.300 0.211 0.000 1.421 102 I CB -0.493 37.672 38.000 0.274 0.000 1.079 102 I HN 0.050 nan 8.210 nan 0.000 0.431 103 E N -0.439 119.690 120.200 -0.119 0.000 2.085 103 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 103 E C 1.930 178.285 176.600 -0.409 0.000 0.994 103 E CA 1.868 58.105 56.400 -0.273 0.000 0.801 103 E CB -0.081 29.373 29.700 -0.409 0.000 0.743 103 E HN 0.703 nan 8.360 nan 0.000 0.453 104 H N -2.393 116.462 119.070 -0.359 0.000 2.520 104 H HA 0.191 4.746 4.556 -0.001 0.000 0.279 104 H C -0.190 174.794 175.328 -0.575 0.000 0.990 104 H CA 0.467 56.142 56.048 -0.622 0.000 1.288 104 H CB 0.402 29.481 29.762 -1.139 0.000 1.446 104 H HN 0.017 nan 8.280 nan 0.000 0.538 105 F N 0.583 120.607 119.950 0.123 0.000 2.564 105 F HA 0.294 4.820 4.527 -0.001 0.000 0.361 105 F C -2.024 173.902 175.800 0.210 0.000 1.161 105 F CA -2.330 55.775 58.000 0.174 0.000 1.198 105 F CB 1.758 40.886 39.000 0.213 0.000 1.424 105 F HN -0.040 nan 8.300 nan 0.000 0.517 106 P HA -0.085 nan 4.420 nan 0.000 0.222 106 P C 1.797 179.190 177.300 0.156 0.000 1.147 106 P CA 0.929 64.133 63.100 0.173 0.000 0.790 106 P CB 0.257 32.022 31.700 0.108 0.000 0.780 107 G N -1.076 107.826 108.800 0.169 0.000 2.625 107 G HA2 0.245 4.204 3.960 -0.001 0.000 0.214 107 G HA3 0.245 4.204 3.960 -0.001 0.000 0.214 107 G C 0.849 175.765 174.900 0.026 0.000 1.132 107 G CA 0.475 45.633 45.100 0.095 0.000 0.782 107 G HN 0.585 nan 8.290 nan 0.000 0.538 108 G N 0.000 108.827 108.800 0.044 0.000 2.681 108 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.220 108 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.220 108 G C -1.119 173.377 174.900 -0.673 0.000 1.353 108 G CA -0.070 44.814 45.100 -0.360 0.000 0.872 108 G HN 0.089 nan 8.290 nan 0.000 0.557 109 P HA -0.058 nan 4.420 nan 0.000 0.223 109 P C 1.548 178.807 177.300 -0.069 0.000 1.144 109 P CA 2.599 65.325 63.100 -0.623 0.000 0.783 109 P CB -0.251 31.017 31.700 -0.720 0.000 0.771 110 T N -5.265 109.212 114.554 -0.127 0.000 3.105 110 T HA 0.077 4.426 4.350 -0.001 0.000 0.253 110 T C 0.534 175.231 174.700 -0.005 0.000 1.047 110 T CA -0.424 61.646 62.100 -0.050 0.000 0.944 110 T CB -0.697 68.129 68.868 -0.070 0.000 1.016 110 T HN -0.148 nan 8.240 nan 0.000 0.544 111 D N 3.872 124.299 120.400 0.045 0.000 2.472 111 D HA 0.050 4.689 4.640 -0.001 0.000 0.248 111 D C -1.169 175.164 176.300 0.054 0.000 1.174 111 D CA -1.679 52.371 54.000 0.084 0.000 0.883 111 D CB 1.638 42.548 40.800 0.183 0.000 1.149 111 D HN 0.147 nan 8.370 nan 0.000 0.488 112 P HA 0.015 nan 4.420 nan 0.000 0.237 112 P C 1.026 178.326 177.300 0.000 0.000 1.178 112 P CA 0.322 63.419 63.100 -0.004 0.000 0.766 112 P CB 0.231 31.933 31.700 0.002 0.000 0.876 113 G N -1.329 107.496 108.800 0.043 0.000 2.920 113 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.208 113 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.208 113 G C -0.046 174.825 174.900 -0.048 0.000 1.159 113 G CA -0.109 45.032 45.100 0.068 0.000 0.784 113 G HN 0.369 nan 8.290 nan 0.000 0.535 114 Y N 1.213 121.271 120.300 -0.404 0.000 2.331 114 Y HA 0.525 5.075 4.550 -0.001 0.000 0.338 114 Y C -0.431 175.215 175.900 -0.423 0.000 0.976 114 Y CA -1.421 56.130 58.100 -0.916 0.000 1.137 114 Y CB 1.594 39.486 38.460 -0.947 0.000 1.172 114 Y HN 0.057 nan 8.280 nan 0.000 0.478 115 V N 4.766 124.463 119.914 -0.363 0.000 3.040 115 V HA 0.613 4.732 4.120 -0.001 0.000 0.312 115 V C -1.304 174.683 176.094 -0.178 0.000 1.115 115 V CA -1.261 60.843 62.300 -0.328 0.000 0.998 115 V CB 1.997 33.751 31.823 -0.116 0.000 1.042 115 V HN 0.844 nan 8.190 nan 0.000 0.433 116 L N 2.498 123.658 121.223 -0.105 0.000 2.322 116 L HA 0.600 4.939 4.340 -0.001 0.000 0.279 116 L C -0.688 176.265 176.870 0.138 0.000 1.036 116 L CA -0.593 54.326 54.840 0.133 0.000 0.807 116 L CB 1.691 43.906 42.059 0.260 0.000 1.226 116 L HN 0.524 nan 8.230 nan 0.000 0.433 117 L N 3.654 124.971 121.223 0.156 0.000 2.305 117 L HA 0.458 4.797 4.340 -0.001 0.000 0.284 117 L C -0.204 176.597 176.870 -0.116 0.000 1.013 117 L CA -0.462 54.387 54.840 0.015 0.000 0.819 117 L CB 1.555 43.633 42.059 0.032 0.000 1.227 117 L HN 0.511 nan 8.230 nan 0.000 0.417 118 K N 4.064 124.256 120.400 -0.346 0.000 2.263 118 K HA 0.335 4.654 4.320 -0.001 0.000 0.272 118 K C -1.314 175.024 176.600 -0.437 0.000 1.033 118 K CA -0.515 55.322 56.287 -0.749 0.000 0.884 118 K CB 1.001 32.874 32.500 -1.046 0.000 1.107 118 K HN 0.380 nan 8.250 nan 0.000 0.460 119 F N 3.440 123.099 119.950 -0.484 0.000 2.405 119 F HA 0.292 4.819 4.527 0.000 0.000 0.355 119 F C -0.672 174.964 175.800 -0.273 0.000 1.121 119 F CA -0.149 57.658 58.000 -0.322 0.000 1.112 119 F CB 1.382 40.257 39.000 -0.208 0.000 1.126 119 F HN 0.317 nan 8.300 nan 0.000 0.481 120 T N 6.634 120.699 114.554 -0.816 0.000 2.788 120 T HA 0.614 4.964 4.350 -0.001 0.000 0.296 120 T C -0.105 174.129 174.700 -0.777 0.000 1.009 120 T CA -0.480 61.267 62.100 -0.589 0.000 0.949 120 T CB 0.929 69.573 68.868 -0.373 0.000 0.946 120 T HN 0.788 nan 8.240 nan 0.000 0.453 121 A N 3.243 125.775 122.820 -0.479 0.000 2.425 121 A HA 0.457 4.777 4.320 -0.001 0.000 0.249 121 A C 1.061 178.542 177.584 -0.173 0.000 1.084 121 A CA -0.558 51.313 52.037 -0.277 0.000 0.781 121 A CB 0.121 19.178 19.000 0.095 0.000 1.019 121 A HN 0.886 nan 8.150 nan 0.000 0.490 122 N N -0.289 118.347 118.700 -0.107 0.000 2.193 122 N HA 0.100 4.839 4.740 -0.001 0.000 0.210 122 N C -0.060 175.447 175.510 -0.006 0.000 1.215 122 N CA 0.257 53.273 53.050 -0.057 0.000 0.901 122 N CB 0.353 38.807 38.487 -0.055 0.000 1.060 122 N HN 0.655 nan 8.380 nan 0.000 0.508 123 H N -0.474 118.548 119.070 -0.080 0.000 3.012 123 H HA 0.733 5.288 4.556 -0.002 0.000 0.367 123 H C -1.738 173.496 175.328 -0.157 0.000 1.211 123 H CA -0.673 55.292 56.048 -0.138 0.000 1.139 123 H CB 2.475 32.150 29.762 -0.145 0.000 1.838 123 H HN 0.186 nan 8.280 nan 0.000 0.550 124 A N 2.055 124.750 122.820 -0.207 0.000 2.449 124 A HA 0.585 4.904 4.320 -0.001 0.000 0.302 124 A C -0.983 176.280 177.584 -0.536 0.000 1.048 124 A CA -0.610 51.185 52.037 -0.404 0.000 0.708 124 A CB 1.526 20.094 19.000 -0.719 0.000 1.274 124 A HN 0.539 nan 8.150 nan 0.000 0.410 125 T N 2.099 116.358 114.554 -0.491 0.000 2.809 125 T HA 0.572 4.921 4.350 -0.001 0.000 0.284 125 T C -1.308 172.971 174.700 -0.701 0.000 0.992 125 T CA 0.090 61.856 62.100 -0.558 0.000 0.957 125 T CB 0.270 68.958 68.868 -0.300 0.000 0.942 125 T HN 0.406 nan 8.240 nan 0.000 0.439 126 Y N 1.035 120.999 120.300 -0.559 0.000 2.352 126 Y HA 0.432 4.981 4.550 -0.001 0.000 0.339 126 Y C -0.155 175.534 175.900 -0.353 0.000 0.992 126 Y CA -1.096 56.828 58.100 -0.293 0.000 1.100 126 Y CB 1.627 39.966 38.460 -0.202 0.000 1.192 126 Y HN 0.595 nan 8.280 nan 0.000 0.458 127 W N 6.279 127.684 121.300 0.174 0.000 2.317 127 W HA 0.533 5.193 4.660 -0.001 0.000 0.290 127 W C -1.377 175.210 176.519 0.113 0.000 0.937 127 W CA -0.658 56.791 57.345 0.173 0.000 1.790 127 W CB 0.829 30.376 29.460 0.145 0.000 1.847 127 W HN 0.409 nan 8.180 nan 0.000 0.411 128 I N 1.405 122.124 120.570 0.249 0.000 2.447 128 I HA 0.110 4.279 4.170 -0.001 0.000 0.287 128 I C 0.359 176.544 176.117 0.112 0.000 1.023 128 I CA -0.695 60.702 61.300 0.162 0.000 1.083 128 I CB 1.848 39.914 38.000 0.111 0.000 1.245 128 I HN 0.254 nan 8.210 nan 0.000 0.434 129 E N 4.459 124.721 120.200 0.103 0.000 2.228 129 E HA -0.265 4.085 4.350 -0.001 0.000 0.213 129 E C 1.008 177.653 176.600 0.075 0.000 1.282 129 E CA 0.690 57.135 56.400 0.074 0.000 0.707 129 E CB -1.072 28.657 29.700 0.049 0.000 1.150 129 E HN 1.204 nan 8.360 nan 0.000 0.362 130 G N -0.739 108.122 108.800 0.102 0.000 2.179 130 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.260 130 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.260 130 G C 0.290 175.258 174.900 0.114 0.000 0.977 130 G CA 0.543 45.704 45.100 0.101 0.000 0.641 130 G HN 0.351 nan 8.290 nan 0.000 0.533 131 T N 0.412 115.036 114.554 0.117 0.000 2.829 131 T HA 0.556 4.905 4.350 -0.001 0.000 0.280 131 T C -0.858 173.926 174.700 0.140 0.000 0.999 131 T CA -0.375 61.787 62.100 0.104 0.000 0.983 131 T CB 1.920 70.811 68.868 0.037 0.000 0.968 131 T HN 0.524 nan 8.240 nan 0.000 0.446 132 F N 4.510 124.444 119.950 -0.027 0.000 2.411 132 F HA 0.721 5.248 4.527 -0.001 0.000 0.352 132 F C -1.058 174.685 175.800 -0.094 0.000 1.123 132 F CA -0.939 56.976 58.000 -0.141 0.000 1.044 132 F CB 0.403 39.317 39.000 -0.144 0.000 1.135 132 F HN 0.427 nan 8.300 nan 0.000 0.461 133 I N 5.626 125.728 120.570 -0.780 0.000 2.582 133 I HA 0.219 4.388 4.170 -0.001 0.000 0.292 133 I C -1.477 174.209 176.117 -0.719 0.000 1.066 133 I CA -0.889 60.080 61.300 -0.552 0.000 1.053 133 I CB 2.186 40.118 38.000 -0.113 0.000 1.241 133 I HN 0.582 nan 8.210 nan 0.000 0.421 134 H N 5.560 124.244 119.070 -0.642 0.000 2.762 134 H HA 0.531 5.087 4.556 -0.001 0.000 0.310 134 H C -1.179 174.062 175.328 -0.145 0.000 1.004 134 H CA -0.619 55.189 56.048 -0.399 0.000 1.267 134 H CB 1.051 30.644 29.762 -0.280 0.000 1.437 134 H HN 0.429 nan 8.280 nan 0.000 0.498 135 K N 3.681 123.790 120.400 -0.486 0.000 2.471 135 K HA 0.310 4.629 4.320 -0.001 0.000 0.252 135 K C -1.024 174.961 176.600 -1.025 0.000 0.938 135 K CA -0.955 55.027 56.287 -0.509 0.000 0.796 135 K CB 1.147 33.536 32.500 -0.184 0.000 1.161 135 K HN 0.490 nan 8.250 nan 0.000 0.425 136 K N 4.439 124.267 120.400 -0.953 0.000 2.382 136 K HA 0.203 4.523 4.320 -0.001 0.000 0.275 136 K C -0.577 175.798 176.600 -0.374 0.000 1.009 136 K CA -0.241 55.590 56.287 -0.760 0.000 0.970 136 K CB 0.440 32.732 32.500 -0.346 0.000 0.934 136 K HN 0.561 nan 8.250 nan 0.000 0.479 137 L N 0.000 121.069 121.223 -0.256 0.000 2.949 137 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 137 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 137 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502