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 3p2a_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTVCTACXAT NRLPEERIDD GAKCGRCGHS LFDGEVINAT AETLDKLLQD DATA SEQUENCE DLPXVIDFWA PWCGPCRSFA PIFAETAAER AGKVRFVKVN TEAEPALSTR DATA SEQUENCE FRIRSIPTIX LYRNGKXIDX LNGAVPKAPF DNWLDEQLSR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.538 175.510 0.046 0.000 1.280 2 N CA 0.000 53.074 53.050 0.040 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 T N 0.477 115.053 114.554 0.036 0.000 2.901 3 T HA 0.669 5.019 4.350 0.000 0.000 0.293 3 T C -1.448 173.254 174.700 0.003 0.000 1.084 3 T CA -0.423 61.695 62.100 0.029 0.000 1.008 3 T CB 1.296 70.183 68.868 0.032 0.000 1.170 3 T HN 0.103 nan 8.240 nan 0.000 0.509 4 V N 2.285 122.199 119.914 -0.000 0.000 2.435 4 V HA 0.396 4.516 4.120 0.000 0.000 0.290 4 V C 0.626 176.707 176.094 -0.021 0.000 1.030 4 V CA -1.019 61.278 62.300 -0.005 0.000 0.881 4 V CB 1.219 33.047 31.823 0.009 0.000 0.983 4 V HN 1.092 nan 8.190 nan 0.000 0.445 5 C N 4.290 123.579 119.300 -0.018 0.000 2.555 5 C HA 0.178 4.638 4.460 0.000 0.000 0.385 5 C C 2.060 177.034 174.990 -0.026 0.000 1.296 5 C CA 0.268 59.286 59.018 0.000 0.000 1.757 5 C CB -0.258 27.486 27.740 0.008 0.000 2.445 5 C HN 1.039 nan 8.230 nan 0.000 0.571 6 T N 4.192 118.742 114.554 -0.007 0.000 2.929 6 T HA -0.069 4.281 4.350 0.000 0.000 0.271 6 T C 1.717 176.270 174.700 -0.245 0.000 1.085 6 T CA 1.879 63.940 62.100 -0.065 0.000 1.125 6 T CB 0.065 68.978 68.868 0.073 0.000 0.874 6 T HN 0.927 nan 8.240 nan 0.000 0.494 7 A N 0.036 122.566 122.820 -0.483 0.000 1.924 7 A HA 0.239 4.559 4.320 0.000 0.000 0.211 7 A C 1.567 179.025 177.584 -0.210 0.000 1.198 7 A CA 0.637 52.385 52.037 -0.481 0.000 0.657 7 A CB -0.354 18.186 19.000 -0.767 0.000 0.852 7 A HN 0.685 nan 8.150 nan 0.000 0.454 11 T N 0.263 114.819 114.554 0.003 0.000 2.869 11 T HA 0.601 4.951 4.350 0.000 0.000 0.295 11 T C -0.158 174.543 174.700 0.003 0.000 0.987 11 T CA -0.243 61.860 62.100 0.005 0.000 1.109 11 T CB 0.317 69.193 68.868 0.012 0.000 0.932 11 T HN 0.550 nan 8.240 nan 0.000 0.518 12 N N 1.344 120.044 118.700 -0.000 0.000 2.314 12 N HA 0.400 5.140 4.740 0.000 0.000 0.294 12 N C -0.869 174.649 175.510 0.013 0.000 1.029 12 N CA -0.794 52.256 53.050 0.000 0.000 0.845 12 N CB 1.900 40.378 38.487 -0.016 0.000 1.321 12 N HN 0.604 nan 8.380 nan 0.000 0.481 13 R N 2.798 123.309 120.500 0.018 0.000 2.221 13 R HA 0.459 4.799 4.340 0.000 0.000 0.327 13 R C -1.068 175.253 176.300 0.035 0.000 1.033 13 R CA -0.259 55.858 56.100 0.027 0.000 0.887 13 R CB 0.283 30.597 30.300 0.023 0.000 1.057 13 R HN 0.524 nan 8.270 nan 0.000 0.455 14 L N 5.451 126.704 121.223 0.050 0.000 2.341 14 L HA 0.566 4.906 4.340 0.000 0.000 0.267 14 L C -1.910 174.993 176.870 0.056 0.000 1.009 14 L CA -2.605 52.274 54.840 0.065 0.000 0.819 14 L CB 1.773 43.900 42.059 0.113 0.000 1.323 14 L HN 0.550 nan 8.230 nan 0.000 0.425 15 P HA -0.035 nan 4.420 nan 0.000 0.266 15 P C 0.408 177.729 177.300 0.035 0.000 1.186 15 P CA -0.043 63.078 63.100 0.034 0.000 0.767 15 P CB 0.638 32.355 31.700 0.027 0.000 0.820 16 E N 1.336 121.551 120.200 0.025 0.000 2.058 16 E HA -0.168 4.182 4.350 0.000 0.000 0.194 16 E C -0.022 176.585 176.600 0.012 0.000 0.997 16 E CA 1.445 57.858 56.400 0.021 0.000 0.801 16 E CB 0.036 29.744 29.700 0.015 0.000 0.746 16 E HN 0.658 nan 8.360 nan 0.000 0.450 17 E N 0.749 120.952 120.200 0.005 0.000 2.145 17 E HA 0.409 4.759 4.350 0.000 0.000 0.270 17 E C -0.350 176.246 176.600 -0.007 0.000 0.906 17 E CA -0.349 56.046 56.400 -0.008 0.000 0.761 17 E CB 1.752 31.446 29.700 -0.011 0.000 1.116 17 E HN -0.053 nan 8.360 nan 0.000 0.408 18 R N 2.124 122.613 120.500 -0.019 0.000 2.607 18 R HA 0.435 4.775 4.340 0.000 0.000 0.261 18 R C 0.701 176.986 176.300 -0.025 0.000 1.051 18 R CA -0.607 55.484 56.100 -0.015 0.000 1.110 18 R CB 0.868 31.154 30.300 -0.023 0.000 1.158 18 R HN 0.559 nan 8.270 nan 0.000 0.543 19 I N -0.080 120.482 120.570 -0.014 0.000 3.030 19 I HA -0.041 4.129 4.170 0.000 0.000 0.270 19 I C 0.183 176.283 176.117 -0.028 0.000 1.211 19 I CA 0.582 61.872 61.300 -0.017 0.000 1.479 19 I CB -0.090 37.907 38.000 -0.005 0.000 1.105 19 I HN 0.685 nan 8.210 nan 0.000 0.447 20 D N -2.003 118.377 120.400 -0.034 0.000 2.809 20 D HA 0.062 4.702 4.640 0.000 0.000 0.336 20 D C -0.892 175.366 176.300 -0.069 0.000 1.367 20 D CA -0.503 53.468 54.000 -0.047 0.000 0.815 20 D CB 0.367 41.157 40.800 -0.016 0.000 1.381 20 D HN -0.271 nan 8.370 nan 0.000 0.471 21 D N -1.211 119.146 120.400 -0.071 0.000 2.440 21 D HA 0.301 4.941 4.640 0.000 0.000 0.216 21 D C 1.696 178.125 176.300 0.215 0.000 1.150 21 D CA 0.346 54.304 54.000 -0.069 0.000 0.832 21 D CB 0.471 41.117 40.800 -0.258 0.000 0.992 21 D HN 0.525 nan 8.370 nan 0.000 0.502 22 G N 0.739 109.608 108.800 0.115 0.000 2.509 22 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 22 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 22 G C 0.927 175.887 174.900 0.101 0.000 1.124 22 G CA 0.325 45.479 45.100 0.090 0.000 0.776 22 G HN 0.384 nan 8.290 nan 0.000 0.547 23 A N 0.552 123.472 122.820 0.167 0.000 2.592 23 A HA 0.286 4.606 4.320 0.000 0.000 0.250 23 A C 0.444 178.021 177.584 -0.011 0.000 1.017 23 A CA 0.626 52.726 52.037 0.105 0.000 0.794 23 A CB 0.194 19.312 19.000 0.198 0.000 0.917 23 A HN 0.141 nan 8.150 nan 0.000 0.515 24 K N 1.580 121.966 120.400 -0.023 0.000 2.156 24 K HA 0.311 4.631 4.320 0.000 0.000 0.254 24 K C -0.107 176.469 176.600 -0.039 0.000 0.950 24 K CA -0.599 55.659 56.287 -0.048 0.000 0.849 24 K CB 1.586 34.072 32.500 -0.023 0.000 1.100 24 K HN 0.779 nan 8.250 nan 0.000 0.434 25 C N 2.417 121.699 119.300 -0.029 0.000 2.634 25 C HA 0.171 4.631 4.460 0.000 0.000 0.418 25 C C 2.089 177.081 174.990 0.003 0.000 1.373 25 C CA 0.196 59.212 59.018 -0.004 0.000 1.756 25 C CB -0.990 26.773 27.740 0.037 0.000 2.589 25 C HN 0.944 nan 8.230 nan 0.000 0.602 26 G N 4.290 113.089 108.800 -0.000 0.000 2.470 26 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 26 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 26 G C 1.800 176.703 174.900 0.006 0.000 1.121 26 G CA 0.411 45.513 45.100 0.003 0.000 0.766 26 G HN 0.857 nan 8.290 nan 0.000 0.553 27 R N -0.523 119.981 120.500 0.007 0.000 2.206 27 R HA 0.094 4.434 4.340 0.000 0.000 0.198 27 R C 1.631 177.937 176.300 0.010 0.000 0.986 27 R CA 1.236 57.340 56.100 0.007 0.000 1.029 27 R CB 0.120 30.422 30.300 0.003 0.000 0.966 27 R HN 0.491 nan 8.270 nan 0.000 0.487 28 C N -3.806 115.505 119.300 0.018 0.000 4.095 28 C HA 0.477 4.937 4.460 0.000 0.000 0.327 28 C C 1.218 176.233 174.990 0.041 0.000 1.811 28 C CA 0.205 59.237 59.018 0.024 0.000 1.785 28 C CB 0.415 28.166 27.740 0.019 0.000 3.120 28 C HN 0.515 nan 8.230 nan 0.000 0.621 29 G N 1.180 110.002 108.800 0.038 0.000 2.184 29 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 29 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 29 G C 0.094 175.018 174.900 0.041 0.000 0.975 29 G CA 0.729 45.847 45.100 0.029 0.000 0.642 29 G HN 1.142 nan 8.290 nan 0.000 0.536 30 H N 1.214 120.266 119.070 -0.030 0.000 2.972 30 H HA 0.343 4.899 4.556 0.000 0.000 0.343 30 H C 0.427 175.723 175.328 -0.052 0.000 1.054 30 H CA 0.859 56.884 56.048 -0.037 0.000 1.412 30 H CB 0.554 30.291 29.762 -0.042 0.000 1.385 30 H HN 0.168 nan 8.280 nan 0.000 0.600 31 S N 3.975 119.280 115.700 -0.658 0.000 2.533 31 S HA 0.037 4.507 4.470 0.000 0.000 0.282 31 S C 1.605 175.852 174.600 -0.589 0.000 1.304 31 S CA -0.591 57.328 58.200 -0.469 0.000 1.063 31 S CB 0.210 63.222 63.200 -0.313 0.000 0.881 31 S HN 0.609 nan 8.310 nan 0.000 0.493 32 L N 3.870 124.848 121.223 -0.408 0.000 2.492 32 L HA 0.176 4.516 4.340 0.000 0.000 0.223 32 L C -0.360 175.993 176.870 -0.862 0.000 1.132 32 L CA 0.590 55.073 54.840 -0.595 0.000 0.850 32 L CB -0.053 41.586 42.059 -0.700 0.000 0.966 32 L HN 0.582 nan 8.230 nan 0.000 0.454 33 F N -1.176 118.730 119.950 -0.075 0.000 2.523 33 F HA 0.230 4.757 4.527 0.000 0.000 0.322 33 F C 0.927 176.691 175.800 -0.061 0.000 1.361 33 F CA -0.921 57.053 58.000 -0.043 0.000 1.151 33 F CB 0.006 38.987 39.000 -0.032 0.000 1.391 33 F HN -0.185 nan 8.300 nan 0.000 0.566 34 D N 1.569 121.992 120.400 0.039 0.000 2.149 34 D HA -0.148 4.492 4.640 0.000 0.000 0.194 34 D C 2.265 178.581 176.300 0.025 0.000 1.001 34 D CA 2.267 56.279 54.000 0.019 0.000 0.849 34 D CB -0.157 40.672 40.800 0.048 0.000 0.939 34 D HN 0.685 nan 8.370 nan 0.000 0.449 35 G N 0.630 109.456 108.800 0.044 0.000 2.179 35 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 35 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 35 G C 0.113 174.973 174.900 -0.067 0.000 1.010 35 G CA 0.617 45.701 45.100 -0.027 0.000 0.736 35 G HN 0.351 nan 8.290 nan 0.000 0.513 36 E N -0.408 119.788 120.200 -0.007 0.000 2.231 36 E HA 0.572 4.922 4.350 0.000 0.000 0.277 36 E C 0.678 177.289 176.600 0.018 0.000 0.999 36 E CA -0.629 55.768 56.400 -0.005 0.000 0.827 36 E CB 1.433 31.156 29.700 0.038 0.000 1.101 36 E HN 0.240 nan 8.360 nan 0.000 0.393 37 V N 5.173 125.091 119.914 0.007 0.000 2.585 37 V HA 0.082 4.202 4.120 0.000 0.000 0.296 37 V C 0.418 176.568 176.094 0.094 0.000 1.035 37 V CA 0.200 62.551 62.300 0.085 0.000 1.084 37 V CB 0.189 32.075 31.823 0.105 0.000 0.953 37 V HN 0.535 nan 8.190 nan 0.000 0.483 38 I N 4.988 125.633 120.570 0.124 0.000 2.336 38 I HA 0.329 4.499 4.170 0.000 0.000 0.292 38 I C 0.295 176.458 176.117 0.077 0.000 0.991 38 I CA -0.230 61.119 61.300 0.082 0.000 1.227 38 I CB 0.831 38.872 38.000 0.068 0.000 1.366 38 I HN 0.521 nan 8.210 nan 0.000 0.466 39 N N 5.858 124.594 118.700 0.059 0.000 2.420 39 N HA 0.444 5.184 4.740 0.000 0.000 0.249 39 N C -0.465 175.063 175.510 0.031 0.000 1.033 39 N CA -0.178 52.912 53.050 0.067 0.000 0.944 39 N CB 1.827 40.365 38.487 0.085 0.000 1.113 39 N HN 0.685 nan 8.380 nan 0.000 0.502 40 A N 1.838 124.660 122.820 0.004 0.000 2.306 40 A HA 0.628 4.948 4.320 0.000 0.000 0.314 40 A C 0.628 178.197 177.584 -0.024 0.000 1.164 40 A CA -0.495 51.525 52.037 -0.029 0.000 0.822 40 A CB 0.597 19.546 19.000 -0.085 0.000 1.130 40 A HN 0.597 nan 8.150 nan 0.000 0.496 41 T N -1.714 112.832 114.554 -0.014 0.000 2.938 41 T HA 0.607 4.957 4.350 0.000 0.000 0.285 41 T C 1.256 175.958 174.700 0.003 0.000 1.028 41 T CA -0.003 62.095 62.100 -0.004 0.000 1.005 41 T CB 1.247 70.117 68.868 0.004 0.000 1.157 41 T HN 1.314 nan 8.240 nan 0.000 0.550 42 A N 0.010 122.840 122.820 0.018 0.000 2.032 42 A HA -0.107 4.213 4.320 0.000 0.000 0.221 42 A C 2.125 179.730 177.584 0.035 0.000 1.165 42 A CA 1.976 54.036 52.037 0.038 0.000 0.645 42 A CB -1.131 17.892 19.000 0.038 0.000 0.807 42 A HN 0.870 nan 8.150 nan 0.000 0.453 43 E N -0.884 119.328 120.200 0.021 0.000 2.152 43 E HA -0.073 4.277 4.350 0.000 0.000 0.192 43 E C 2.076 178.686 176.600 0.016 0.000 0.983 43 E CA 1.749 58.159 56.400 0.017 0.000 0.818 43 E CB -0.052 29.653 29.700 0.010 0.000 0.758 43 E HN 0.793 nan 8.360 nan 0.000 0.467 44 T N -2.906 111.654 114.554 0.010 0.000 2.954 44 T HA 0.083 4.433 4.350 0.000 0.000 0.252 44 T C 1.605 176.306 174.700 0.003 0.000 0.983 44 T CA 0.037 62.139 62.100 0.003 0.000 0.941 44 T CB -0.320 68.544 68.868 -0.008 0.000 1.141 44 T HN 0.048 nan 8.240 nan 0.000 0.500 45 L N 2.704 123.925 121.223 -0.004 0.000 2.013 45 L HA -0.050 4.290 4.340 0.000 0.000 0.212 45 L C 1.983 178.865 176.870 0.021 0.000 1.073 45 L CA 2.136 56.961 54.840 -0.027 0.000 0.753 45 L CB -1.013 41.005 42.059 -0.069 0.000 0.890 45 L HN 0.176 nan 8.230 nan 0.000 0.432 46 D N -0.686 119.754 120.400 0.066 0.000 2.104 46 D HA -0.200 4.440 4.640 0.000 0.000 0.194 46 D C 2.161 178.496 176.300 0.057 0.000 0.994 46 D CA 1.429 55.482 54.000 0.087 0.000 0.830 46 D CB 0.053 40.907 40.800 0.089 0.000 0.959 46 D HN 0.373 nan 8.370 nan 0.000 0.452 47 K N -0.185 120.238 120.400 0.039 0.000 2.032 47 K HA -0.105 4.215 4.320 0.000 0.000 0.209 47 K C 2.344 178.960 176.600 0.026 0.000 1.048 47 K CA 0.835 57.139 56.287 0.029 0.000 0.927 47 K CB -0.257 32.253 32.500 0.017 0.000 0.712 47 K HN 0.179 nan 8.250 nan 0.000 0.441 48 L N 0.879 122.112 121.223 0.016 0.000 2.127 48 L HA -0.182 4.158 4.340 0.000 0.000 0.211 48 L C 2.209 179.094 176.870 0.024 0.000 1.089 48 L CA 0.949 55.797 54.840 0.012 0.000 0.757 48 L CB -0.295 41.762 42.059 -0.005 0.000 0.899 48 L HN 0.205 nan 8.230 nan 0.000 0.434 49 L N -0.895 120.346 121.223 0.029 0.000 2.291 49 L HA -0.171 4.169 4.340 0.000 0.000 0.214 49 L C 2.226 179.146 176.870 0.084 0.000 1.120 49 L CA 0.788 55.658 54.840 0.050 0.000 0.799 49 L CB -0.226 41.865 42.059 0.053 0.000 0.925 49 L HN 0.360 nan 8.230 nan 0.000 0.446 50 Q N -0.954 118.887 119.800 0.068 0.000 2.451 50 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 50 Q C 0.394 176.430 176.000 0.060 0.000 0.947 50 Q CA -0.115 55.728 55.803 0.067 0.000 0.937 50 Q CB 0.005 28.775 28.738 0.054 0.000 1.025 50 Q HN 0.311 nan 8.270 nan 0.000 0.511 51 D N 0.964 121.399 120.400 0.058 0.000 2.474 51 D HA -0.109 4.531 4.640 0.000 0.000 0.232 51 D C 0.134 176.475 176.300 0.068 0.000 1.177 51 D CA 0.564 54.599 54.000 0.058 0.000 0.876 51 D CB 0.826 41.661 40.800 0.060 0.000 1.208 51 D HN 0.026 nan 8.370 nan 0.000 0.464 52 D N 1.249 121.689 120.400 0.066 0.000 2.346 52 D HA 0.095 4.735 4.640 0.000 0.000 0.206 52 D C 0.380 176.721 176.300 0.067 0.000 1.001 52 D CA 0.080 54.118 54.000 0.063 0.000 0.871 52 D CB 0.159 40.993 40.800 0.055 0.000 0.943 52 D HN 0.323 nan 8.370 nan 0.000 0.518 53 L N 2.175 123.446 121.223 0.080 0.000 2.467 53 L HA 0.171 4.511 4.340 0.000 0.000 0.270 53 L C -1.656 175.258 176.870 0.072 0.000 1.205 53 L CA -1.397 53.492 54.840 0.082 0.000 0.828 53 L CB 0.170 42.298 42.059 0.115 0.000 1.101 53 L HN -0.097 nan 8.230 nan 0.000 0.479 57 I N 3.213 123.915 120.570 0.220 0.000 2.382 57 I HA 0.456 4.626 4.170 0.000 0.000 0.286 57 I C -0.830 175.250 176.117 -0.061 0.000 1.002 57 I CA -0.301 61.002 61.300 0.004 0.000 1.135 57 I CB 1.906 39.770 38.000 -0.227 0.000 1.288 57 I HN 0.597 nan 8.210 nan 0.000 0.448 58 D N 7.194 127.439 120.400 -0.259 0.000 2.380 58 D HA 0.257 4.897 4.640 0.000 0.000 0.230 58 D C -0.909 175.303 176.300 -0.146 0.000 1.154 58 D CA -0.204 53.590 54.000 -0.343 0.000 0.859 58 D CB 0.388 40.615 40.800 -0.955 0.000 1.045 58 D HN 0.111 nan 8.370 nan 0.000 0.495 59 F N 5.224 125.195 119.950 0.035 0.000 2.421 59 F HA 0.362 4.889 4.527 -0.000 0.000 0.358 59 F C 0.400 176.274 175.800 0.125 0.000 1.115 59 F CA -0.472 57.566 58.000 0.063 0.000 1.160 59 F CB 0.501 39.494 39.000 -0.012 0.000 1.123 59 F HN 0.279 nan 8.300 nan 0.000 0.508 60 W N 2.323 123.655 121.300 0.053 0.000 3.038 60 W HA 0.894 5.555 4.660 0.000 0.000 0.347 60 W C -1.954 174.587 176.519 0.038 0.000 1.219 60 W CA -1.908 55.445 57.345 0.015 0.000 1.142 60 W CB 1.298 30.737 29.460 -0.035 0.000 1.484 60 W HN 0.632 nan 8.180 nan 0.000 0.586 61 A N 1.584 124.325 122.820 -0.132 0.000 2.572 61 A HA 0.680 5.000 4.320 0.000 0.000 0.295 61 A C -2.106 175.485 177.584 0.012 0.000 1.072 61 A CA -1.216 50.569 52.037 -0.419 0.000 0.691 61 A CB 1.772 20.659 19.000 -0.188 0.000 1.291 61 A HN 0.317 nan 8.150 nan 0.000 0.404 62 P HA -0.091 nan 4.420 nan 0.000 0.219 62 P C 0.520 177.883 177.300 0.106 0.000 1.150 62 P CA 1.158 64.388 63.100 0.217 0.000 0.814 62 P CB 0.037 31.825 31.700 0.147 0.000 0.787 63 W N -0.065 121.255 121.300 0.034 0.000 3.377 63 W HA 0.145 4.805 4.660 -0.000 0.000 0.277 63 W C 0.609 177.151 176.519 0.038 0.000 1.311 63 W CA -0.250 57.113 57.345 0.030 0.000 1.703 63 W CB -0.610 28.852 29.460 0.003 0.000 1.095 63 W HN -0.034 nan 8.180 nan 0.000 0.715 64 C N 0.902 120.323 119.300 0.202 0.000 2.223 64 C HA 0.568 5.028 4.460 0.000 0.000 0.324 64 C C 1.980 177.038 174.990 0.112 0.000 1.196 64 C CA -0.010 59.100 59.018 0.153 0.000 1.628 64 C CB -0.524 27.308 27.740 0.153 0.000 2.229 64 C HN 0.533 nan 8.230 nan 0.000 0.486 65 G N 6.456 115.305 108.800 0.081 0.000 2.476 65 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 65 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 65 G C -0.651 174.278 174.900 0.049 0.000 1.164 65 G CA 1.218 46.347 45.100 0.049 0.000 0.768 65 G HN 0.647 nan 8.290 nan 0.000 0.560 66 P HA 0.009 nan 4.420 nan 0.000 0.220 66 P C 1.776 179.116 177.300 0.066 0.000 1.148 66 P CA 0.779 63.900 63.100 0.035 0.000 0.803 66 P CB -0.122 31.578 31.700 -0.001 0.000 0.782 67 C N -0.938 118.422 119.300 0.099 0.000 2.446 67 C HA -0.032 4.428 4.460 0.000 0.000 0.277 67 C C 2.662 177.722 174.990 0.116 0.000 1.275 67 C CA 0.579 59.692 59.018 0.158 0.000 1.727 67 C CB -1.590 26.329 27.740 0.298 0.000 2.010 67 C HN 0.224 nan 8.230 nan 0.000 0.486 68 R N 0.954 121.509 120.500 0.092 0.000 2.096 68 R HA -0.103 4.237 4.340 0.000 0.000 0.235 68 R C 2.399 178.704 176.300 0.008 0.000 1.127 68 R CA 1.628 57.746 56.100 0.030 0.000 0.968 68 R CB -0.280 30.032 30.300 0.021 0.000 0.861 68 R HN 0.460 nan 8.270 nan 0.000 0.440 69 S N 0.019 115.744 115.700 0.041 0.000 2.368 69 S HA -0.105 4.365 4.470 0.000 0.000 0.224 69 S C 1.415 176.055 174.600 0.067 0.000 1.029 69 S CA 0.893 59.119 58.200 0.043 0.000 0.988 69 S CB -0.223 63.013 63.200 0.060 0.000 0.838 69 S HN 0.258 nan 8.310 nan 0.000 0.462 70 F N 2.652 122.552 119.950 -0.083 0.000 2.325 70 F HA 0.108 4.635 4.527 -0.000 0.000 0.299 70 F C 2.194 177.928 175.800 -0.110 0.000 1.090 70 F CA 0.268 58.199 58.000 -0.114 0.000 1.392 70 F CB -0.776 38.124 39.000 -0.166 0.000 1.053 70 F HN 0.152 nan 8.300 nan 0.000 0.521 71 A N 1.753 124.483 122.820 -0.148 0.000 1.869 71 A HA -0.227 4.093 4.320 0.000 0.000 0.218 71 A C -0.088 177.360 177.584 -0.226 0.000 1.203 71 A CA 2.273 54.161 52.037 -0.249 0.000 0.638 71 A CB -2.385 16.456 19.000 -0.267 0.000 0.831 71 A HN 0.369 nan 8.150 nan 0.000 0.450 72 P HA -0.091 nan 4.420 nan 0.000 0.221 72 P C 1.217 178.414 177.300 -0.171 0.000 1.150 72 P CA 0.909 63.921 63.100 -0.147 0.000 0.800 72 P CB -0.167 31.469 31.700 -0.106 0.000 0.787 73 I N -1.211 119.206 120.570 -0.255 0.000 2.315 73 I HA -0.170 4.000 4.170 0.000 0.000 0.248 73 I C 2.362 178.324 176.117 -0.258 0.000 1.117 73 I CA 1.221 62.364 61.300 -0.261 0.000 1.404 73 I CB -1.225 36.570 38.000 -0.342 0.000 1.071 73 I HN -0.179 nan 8.210 nan 0.000 0.419 74 F N 1.064 120.639 119.950 -0.624 0.000 2.163 74 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 74 F C 2.423 178.107 175.800 -0.192 0.000 1.094 74 F CA 1.289 59.073 58.000 -0.360 0.000 1.290 74 F CB -0.535 38.223 39.000 -0.403 0.000 1.017 74 F HN 0.034 nan 8.300 nan 0.000 0.483 75 A N -0.240 122.506 122.820 -0.124 0.000 1.873 75 A HA -0.220 4.100 4.320 0.000 0.000 0.215 75 A C 2.230 179.663 177.584 -0.252 0.000 1.186 75 A CA 1.726 53.650 52.037 -0.189 0.000 0.616 75 A CB -1.058 17.873 19.000 -0.115 0.000 0.823 75 A HN 0.513 nan 8.150 nan 0.000 0.442 76 E N -0.685 119.401 120.200 -0.191 0.000 2.058 76 E HA -0.192 4.158 4.350 0.000 0.000 0.194 76 E C 1.971 178.432 176.600 -0.232 0.000 0.997 76 E CA 1.859 58.157 56.400 -0.169 0.000 0.801 76 E CB -0.194 29.442 29.700 -0.107 0.000 0.746 76 E HN 0.558 nan 8.360 nan 0.000 0.450 77 T N 0.606 115.013 114.554 -0.244 0.000 2.788 77 T HA -0.139 4.211 4.350 0.000 0.000 0.268 77 T C 1.804 176.065 174.700 -0.731 0.000 1.044 77 T CA 1.137 63.063 62.100 -0.290 0.000 1.139 77 T CB -0.285 68.589 68.868 0.010 0.000 0.867 77 T HN 0.345 nan 8.240 nan 0.000 0.454 78 A N 1.645 123.779 122.820 -1.145 0.000 1.877 78 A HA 0.113 4.433 4.320 0.000 0.000 0.216 78 A C 2.696 179.922 177.584 -0.597 0.000 1.186 78 A CA 1.881 53.100 52.037 -1.363 0.000 0.620 78 A CB -1.225 17.165 19.000 -1.017 0.000 0.822 78 A HN 0.510 nan 8.150 nan 0.000 0.443 79 A N -0.150 122.441 122.820 -0.382 0.000 1.940 79 A HA -0.214 4.106 4.320 0.000 0.000 0.219 79 A C 1.880 179.354 177.584 -0.183 0.000 1.176 79 A CA 1.787 53.695 52.037 -0.216 0.000 0.631 79 A CB -0.578 18.327 19.000 -0.159 0.000 0.814 79 A HN 0.670 nan 8.150 nan 0.000 0.446 80 E N -0.718 119.357 120.200 -0.209 0.000 2.208 80 E HA -0.089 4.261 4.350 0.000 0.000 0.193 80 E C 1.089 177.613 176.600 -0.126 0.000 0.988 80 E CA 0.691 57.004 56.400 -0.145 0.000 0.828 80 E CB -0.030 29.594 29.700 -0.127 0.000 0.763 80 E HN 0.535 nan 8.360 nan 0.000 0.478 81 R N -0.017 120.388 120.500 -0.159 0.000 2.633 81 R HA 0.338 4.678 4.340 0.000 0.000 0.348 81 R C 1.374 177.657 176.300 -0.028 0.000 1.100 81 R CA 0.174 56.235 56.100 -0.065 0.000 1.068 81 R CB 0.666 30.981 30.300 0.024 0.000 1.351 81 R HN 0.009 nan 8.270 nan 0.000 0.575 82 A N 1.062 123.846 122.820 -0.060 0.000 1.971 82 A HA -0.183 4.137 4.320 0.000 0.000 0.222 82 A C 1.964 179.582 177.584 0.057 0.000 1.182 82 A CA 2.125 54.160 52.037 -0.004 0.000 0.649 82 A CB -0.505 18.483 19.000 -0.020 0.000 0.818 82 A HN 0.479 nan 8.150 nan 0.000 0.458 83 G N -2.280 106.478 108.800 -0.070 0.000 3.337 83 G HA2 0.329 4.289 3.960 0.000 0.000 0.246 83 G HA3 0.329 4.289 3.960 0.000 0.000 0.246 83 G C 1.086 175.887 174.900 -0.166 0.000 1.131 83 G CA 0.510 45.445 45.100 -0.275 0.000 0.773 83 G HN 0.551 nan 8.290 nan 0.000 0.544 84 K N -1.107 119.291 120.400 -0.003 0.000 2.556 84 K HA 0.274 4.594 4.320 0.000 0.000 0.201 84 K C -0.413 176.236 176.600 0.082 0.000 1.423 84 K CA 0.151 56.449 56.287 0.018 0.000 1.010 84 K CB 1.796 34.288 32.500 -0.014 0.000 1.409 84 K HN 0.069 nan 8.250 nan 0.000 0.538 85 V N 2.957 122.963 119.914 0.153 0.000 2.709 85 V HA 0.358 4.478 4.120 0.000 0.000 0.308 85 V C -0.756 175.510 176.094 0.286 0.000 1.062 85 V CA -1.047 61.354 62.300 0.169 0.000 0.901 85 V CB 2.045 33.952 31.823 0.139 0.000 1.003 85 V HN 0.150 nan 8.190 nan 0.000 0.425 86 R N 3.066 123.670 120.500 0.173 0.000 2.404 86 R HA 0.591 4.931 4.340 0.000 0.000 0.291 86 R C -1.422 174.968 176.300 0.151 0.000 1.025 86 R CA -0.227 56.005 56.100 0.220 0.000 0.991 86 R CB 1.219 31.597 30.300 0.129 0.000 1.053 86 R HN 0.542 nan 8.270 nan 0.000 0.479 87 F N 1.643 121.594 119.950 0.002 0.000 2.449 87 F HA 0.330 4.857 4.527 -0.000 0.000 0.342 87 F C 0.259 176.140 175.800 0.135 0.000 1.127 87 F CA -0.996 57.001 58.000 -0.004 0.000 0.975 87 F CB 2.073 40.843 39.000 -0.383 0.000 1.146 87 F HN 0.197 nan 8.300 nan 0.000 0.444 88 V N 2.461 122.577 119.914 0.338 0.000 2.914 88 V HA 0.694 4.814 4.120 0.000 0.000 0.314 88 V C -1.280 174.917 176.094 0.171 0.000 1.084 88 V CA -0.773 61.652 62.300 0.209 0.000 0.963 88 V CB 2.321 34.167 31.823 0.039 0.000 1.025 88 V HN 0.738 nan 8.190 nan 0.000 0.432 89 K N 2.934 123.378 120.400 0.073 0.000 2.316 89 K HA 0.774 5.094 4.320 0.000 0.000 0.251 89 K C -1.360 175.257 176.600 0.028 0.000 0.934 89 K CA -0.704 55.600 56.287 0.029 0.000 0.802 89 K CB 2.329 34.861 32.500 0.054 0.000 1.171 89 K HN 0.906 nan 8.250 nan 0.000 0.426 90 V N 1.800 121.688 119.914 -0.043 0.000 2.588 90 V HA 0.416 4.536 4.120 0.000 0.000 0.304 90 V C -1.202 174.817 176.094 -0.126 0.000 1.042 90 V CA -0.766 61.483 62.300 -0.085 0.000 0.877 90 V CB 1.759 33.412 31.823 -0.284 0.000 0.996 90 V HN 0.790 nan 8.190 nan 0.000 0.425 91 N N 4.228 122.780 118.700 -0.247 0.000 2.401 91 N HA 0.145 4.885 4.740 0.000 0.000 0.255 91 N C 1.275 176.571 175.510 -0.356 0.000 1.110 91 N CA 0.654 53.282 53.050 -0.704 0.000 0.949 91 N CB 1.712 39.888 38.487 -0.519 0.000 1.110 91 N HN 0.990 nan 8.380 nan 0.000 0.490 92 T N 0.776 115.141 114.554 -0.315 0.000 2.867 92 T HA -0.058 4.292 4.350 0.000 0.000 0.268 92 T C 1.167 175.798 174.700 -0.115 0.000 1.057 92 T CA 0.867 62.904 62.100 -0.105 0.000 1.136 92 T CB 0.068 68.908 68.868 -0.046 0.000 0.874 92 T HN 0.375 nan 8.240 nan 0.000 0.466 93 E N 1.610 121.703 120.200 -0.177 0.000 2.107 93 E HA 0.134 4.484 4.350 0.000 0.000 0.191 93 E C 2.457 178.998 176.600 -0.099 0.000 0.982 93 E CA 1.182 57.509 56.400 -0.123 0.000 0.809 93 E CB -0.438 29.189 29.700 -0.122 0.000 0.756 93 E HN 0.707 nan 8.360 nan 0.000 0.459 94 A N 0.855 123.599 122.820 -0.125 0.000 2.081 94 A HA -0.024 4.296 4.320 0.000 0.000 0.214 94 A C 0.876 178.431 177.584 -0.049 0.000 1.158 94 A CA 0.489 52.480 52.037 -0.077 0.000 0.724 94 A CB 0.294 19.246 19.000 -0.079 0.000 0.826 94 A HN -0.079 nan 8.150 nan 0.000 0.463 95 E N 0.032 120.202 120.200 -0.051 0.000 3.406 95 E HA 0.163 4.513 4.350 0.000 0.000 0.210 95 E C -2.176 174.429 176.600 0.009 0.000 1.167 95 E CA -1.650 54.743 56.400 -0.012 0.000 1.132 95 E CB 0.782 30.478 29.700 -0.007 0.000 1.309 95 E HN 0.385 nan 8.360 nan 0.000 0.424 96 P HA -0.115 nan 4.420 nan 0.000 0.219 96 P C 1.228 178.549 177.300 0.034 0.000 1.150 96 P CA 0.821 63.926 63.100 0.007 0.000 0.814 96 P CB 0.416 32.113 31.700 -0.006 0.000 0.787 97 A N 0.331 123.177 122.820 0.043 0.000 1.898 97 A HA -0.114 4.206 4.320 0.000 0.000 0.216 97 A C 2.417 180.071 177.584 0.117 0.000 1.181 97 A CA 1.199 53.274 52.037 0.063 0.000 0.620 97 A CB -1.542 17.491 19.000 0.056 0.000 0.819 97 A HN 0.109 nan 8.150 nan 0.000 0.442 98 L N -0.758 120.550 121.223 0.141 0.000 2.046 98 L HA -0.154 4.186 4.340 0.000 0.000 0.208 98 L C 2.935 179.969 176.870 0.274 0.000 1.077 98 L CA 1.527 56.515 54.840 0.247 0.000 0.747 98 L CB -0.511 41.645 42.059 0.161 0.000 0.896 98 L HN 0.526 nan 8.230 nan 0.000 0.432 99 S N -0.793 114.998 115.700 0.151 0.000 2.370 99 S HA -0.203 4.267 4.470 0.000 0.000 0.226 99 S C 1.976 176.604 174.600 0.047 0.000 1.033 99 S CA 2.156 60.399 58.200 0.073 0.000 1.011 99 S CB -0.156 63.060 63.200 0.028 0.000 0.852 99 S HN 0.419 nan 8.310 nan 0.000 0.457 100 T N 1.437 116.027 114.554 0.061 0.000 2.770 100 T HA -0.012 4.338 4.350 0.000 0.000 0.263 100 T C 1.918 176.642 174.700 0.040 0.000 1.039 100 T CA 1.403 63.522 62.100 0.032 0.000 1.142 100 T CB -0.297 68.587 68.868 0.026 0.000 0.868 100 T HN 0.493 nan 8.240 nan 0.000 0.435 101 R N 0.243 120.799 120.500 0.093 0.000 2.091 101 R HA -0.027 4.313 4.340 0.000 0.000 0.238 101 R C 1.535 177.789 176.300 -0.077 0.000 1.136 101 R CA 1.578 57.695 56.100 0.030 0.000 0.959 101 R CB -0.423 29.924 30.300 0.078 0.000 0.856 101 R HN 0.380 nan 8.270 nan 0.000 0.437 102 F N 0.796 120.712 119.950 -0.058 0.000 2.797 102 F HA 0.270 4.796 4.527 -0.000 0.000 0.302 102 F C 0.224 175.911 175.800 -0.189 0.000 1.130 102 F CA -0.015 57.908 58.000 -0.127 0.000 1.387 102 F CB 0.289 39.132 39.000 -0.263 0.000 1.107 102 F HN -0.040 nan 8.300 nan 0.000 0.577 103 R N 0.785 121.269 120.500 -0.027 0.000 3.267 103 R HA -0.175 4.165 4.340 0.000 0.000 0.254 103 R C -0.852 175.395 176.300 -0.088 0.000 0.993 103 R CA -0.058 56.010 56.100 -0.053 0.000 0.670 103 R CB -2.330 27.940 30.300 -0.049 0.000 1.125 103 R HN 0.099 nan 8.270 nan 0.000 0.434 104 I N 1.164 121.653 120.570 -0.135 0.000 2.533 104 I HA 0.012 4.182 4.170 0.000 0.000 0.284 104 I C 1.578 177.640 176.117 -0.092 0.000 1.109 104 I CA 0.338 61.534 61.300 -0.174 0.000 1.412 104 I CB 0.985 38.842 38.000 -0.240 0.000 1.396 104 I HN 0.188 nan 8.210 nan 0.000 0.543 105 R N 3.150 123.605 120.500 -0.074 0.000 2.419 105 R HA 0.205 4.545 4.340 0.000 0.000 0.235 105 R C -0.157 176.119 176.300 -0.041 0.000 0.899 105 R CA 0.053 56.124 56.100 -0.049 0.000 1.048 105 R CB 0.186 30.462 30.300 -0.041 0.000 1.182 105 R HN 0.756 nan 8.270 nan 0.000 0.544 106 S N -0.096 115.578 115.700 -0.044 0.000 2.547 106 S HA 0.647 5.117 4.470 0.000 0.000 0.270 106 S C -0.391 174.195 174.600 -0.024 0.000 1.150 106 S CA -1.082 57.098 58.200 -0.033 0.000 0.850 106 S CB 1.782 64.960 63.200 -0.037 0.000 1.118 106 S HN 0.175 nan 8.310 nan 0.000 0.461 107 I N -1.313 119.252 120.570 -0.008 0.000 2.689 107 I HA 0.765 4.935 4.170 0.000 0.000 0.299 107 I C -2.921 173.195 176.117 -0.002 0.000 1.059 107 I CA -2.729 58.583 61.300 0.019 0.000 1.055 107 I CB 2.346 40.376 38.000 0.051 0.000 1.243 107 I HN 0.420 nan 8.210 nan 0.000 0.425 108 P HA 0.256 nan 4.420 nan 0.000 0.284 108 P C -0.724 176.536 177.300 -0.068 0.000 1.253 108 P CA -0.081 63.012 63.100 -0.012 0.000 0.800 108 P CB 1.450 33.094 31.700 -0.093 0.000 0.961 109 T N 3.795 118.370 114.554 0.036 0.000 2.758 109 T HA 0.492 4.842 4.350 0.000 0.000 0.285 109 T C 0.489 175.277 174.700 0.147 0.000 0.981 109 T CA -0.048 62.074 62.100 0.037 0.000 0.965 109 T CB 0.264 69.147 68.868 0.026 0.000 0.927 109 T HN 0.195 nan 8.240 nan 0.000 0.448 113 Y N 3.991 124.348 120.300 0.094 0.000 2.468 113 Y HA 0.810 5.361 4.550 0.000 0.000 0.342 113 Y C 0.003 175.931 175.900 0.047 0.000 1.021 113 Y CA -0.579 57.577 58.100 0.093 0.000 1.079 113 Y CB 2.146 40.686 38.460 0.133 0.000 1.226 113 Y HN 0.433 nan 8.280 nan 0.000 0.460 114 R N 2.794 123.369 120.500 0.126 0.000 2.502 114 R HA 0.239 4.579 4.340 0.000 0.000 0.298 114 R C -0.961 175.395 176.300 0.092 0.000 1.018 114 R CA -0.614 55.538 56.100 0.086 0.000 0.899 114 R CB 1.265 31.577 30.300 0.020 0.000 1.181 114 R HN 0.921 nan 8.270 nan 0.000 0.444 115 N N 1.891 120.658 118.700 0.111 0.000 2.705 115 N HA -0.238 4.502 4.740 0.000 0.000 0.255 115 N C 0.692 176.278 175.510 0.125 0.000 1.008 115 N CA 1.352 54.461 53.050 0.099 0.000 0.742 115 N CB -0.709 37.814 38.487 0.059 0.000 0.906 115 N HN 1.143 nan 8.380 nan 0.000 0.541 116 G N -1.439 107.494 108.800 0.221 0.000 2.234 116 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 116 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 116 G C 0.218 175.296 174.900 0.296 0.000 0.987 116 G CA 1.185 46.451 45.100 0.277 0.000 0.625 116 G HN 0.570 nan 8.290 nan 0.000 0.532 123 N N 2.810 121.398 118.700 -0.187 0.000 3.271 123 N HA 0.523 5.263 4.740 0.000 0.000 0.303 123 N C 0.043 175.459 175.510 -0.156 0.000 1.415 123 N CA 0.108 53.076 53.050 -0.135 0.000 1.159 123 N CB 1.751 40.188 38.487 -0.082 0.000 1.432 123 N HN 0.851 nan 8.380 nan 0.000 0.521 124 G N -0.763 107.901 108.800 -0.227 0.000 2.352 124 G HA2 0.312 4.272 3.960 0.000 0.000 0.303 124 G HA3 0.312 4.272 3.960 0.000 0.000 0.303 124 G C -0.946 173.720 174.900 -0.390 0.000 1.593 124 G CA -0.699 44.259 45.100 -0.237 0.000 0.963 124 G HN 0.340 nan 8.290 nan 0.000 0.685 125 A N -0.607 121.981 122.820 -0.387 0.000 2.536 125 A HA 0.643 4.963 4.320 0.000 0.000 0.234 125 A C 0.418 177.831 177.584 -0.285 0.000 1.076 125 A CA 0.693 52.436 52.037 -0.490 0.000 0.769 125 A CB 0.809 19.689 19.000 -0.200 0.000 1.020 125 A HN 2.047 nan 8.150 nan 0.000 0.508 126 V N 3.415 123.222 119.914 -0.179 0.000 3.023 126 V HA 0.459 4.579 4.120 0.000 0.000 0.294 126 V C -2.321 173.893 176.094 0.200 0.000 1.324 126 V CA -0.941 61.362 62.300 0.006 0.000 0.979 126 V CB 2.545 34.351 31.823 -0.028 0.000 1.093 126 V HN 0.977 nan 8.190 nan 0.000 0.434 127 P HA 0.328 nan 4.420 nan 0.000 0.282 127 P C 0.239 177.683 177.300 0.240 0.000 1.287 127 P CA -0.360 62.849 63.100 0.181 0.000 0.792 127 P CB 1.154 32.924 31.700 0.116 0.000 1.163 128 K N 0.838 121.351 120.400 0.188 0.000 2.001 128 K HA -0.187 4.133 4.320 0.000 0.000 0.214 128 K C 2.063 178.810 176.600 0.244 0.000 1.050 128 K CA 2.474 58.892 56.287 0.219 0.000 0.934 128 K CB -1.430 31.144 32.500 0.123 0.000 0.718 128 K HN 0.427 nan 8.250 nan 0.000 0.443 129 A N 0.539 123.461 122.820 0.170 0.000 1.877 129 A HA -0.020 4.300 4.320 0.000 0.000 0.216 129 A C -0.516 177.178 177.584 0.183 0.000 1.186 129 A CA 1.406 53.530 52.037 0.145 0.000 0.620 129 A CB -1.634 17.425 19.000 0.099 0.000 0.822 129 A HN 0.382 nan 8.150 nan 0.000 0.443 130 P HA -0.157 nan 4.420 nan 0.000 0.215 130 P C 1.418 178.929 177.300 0.352 0.000 1.153 130 P CA 0.934 64.170 63.100 0.226 0.000 0.853 130 P CB -0.171 31.642 31.700 0.189 0.000 0.788 131 F N 1.232 121.325 119.950 0.239 0.000 2.095 131 F HA -0.197 4.330 4.527 0.000 0.000 0.298 131 F C 1.717 177.733 175.800 0.359 0.000 1.104 131 F CA 1.627 59.838 58.000 0.352 0.000 1.232 131 F CB -0.937 38.306 39.000 0.406 0.000 0.987 131 F HN -0.127 nan 8.300 nan 0.000 0.475 132 D N -0.071 120.421 120.400 0.154 0.000 2.178 132 D HA -0.165 4.475 4.640 0.000 0.000 0.201 132 D C 1.832 178.151 176.300 0.031 0.000 0.980 132 D CA 1.065 55.065 54.000 0.000 0.000 0.842 132 D CB -0.359 40.462 40.800 0.035 0.000 0.948 132 D HN 0.349 nan 8.370 nan 0.000 0.472 133 N N -0.122 118.651 118.700 0.121 0.000 2.216 133 N HA -0.126 4.614 4.740 0.000 0.000 0.183 133 N C 1.623 177.218 175.510 0.141 0.000 1.017 133 N CA 0.423 53.539 53.050 0.109 0.000 0.861 133 N CB -0.532 38.029 38.487 0.124 0.000 0.986 133 N HN 0.353 nan 8.380 nan 0.000 0.428 134 W N 2.209 123.530 121.300 0.036 0.000 2.355 134 W HA 0.010 4.669 4.660 -0.000 0.000 0.309 134 W C 1.915 178.426 176.519 -0.013 0.000 1.206 134 W CA 0.937 58.308 57.345 0.044 0.000 1.284 134 W CB -0.545 28.992 29.460 0.127 0.000 1.145 134 W HN -0.057 nan 8.180 nan 0.000 0.502 135 L N 0.481 121.596 121.223 -0.179 0.000 1.970 135 L HA -0.289 4.051 4.340 0.000 0.000 0.212 135 L C 2.391 179.076 176.870 -0.309 0.000 1.071 135 L CA 2.073 56.667 54.840 -0.410 0.000 0.751 135 L CB -1.045 40.834 42.059 -0.299 0.000 0.889 135 L HN -0.069 nan 8.230 nan 0.000 0.432 136 D N -0.488 119.811 120.400 -0.168 0.000 2.123 136 D HA -0.255 4.385 4.640 0.000 0.000 0.196 136 D C 1.994 178.216 176.300 -0.130 0.000 0.992 136 D CA 1.480 55.409 54.000 -0.119 0.000 0.833 136 D CB -0.127 40.636 40.800 -0.062 0.000 0.954 136 D HN 0.429 nan 8.370 nan 0.000 0.455 137 E N 0.107 120.228 120.200 -0.132 0.000 2.072 137 E HA -0.162 4.188 4.350 0.000 0.000 0.190 137 E C 1.808 178.308 176.600 -0.166 0.000 0.982 137 E CA 0.714 57.049 56.400 -0.108 0.000 0.803 137 E CB 0.210 29.881 29.700 -0.049 0.000 0.755 137 E HN 0.099 nan 8.360 nan 0.000 0.453 138 Q N 0.147 119.761 119.800 -0.311 0.000 2.230 138 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 138 Q C 2.258 178.112 176.000 -0.243 0.000 0.963 138 Q CA 0.654 56.255 55.803 -0.335 0.000 0.866 138 Q CB 0.028 28.382 28.738 -0.641 0.000 0.931 138 Q HN 0.401 nan 8.270 nan 0.000 0.452 139 L N 0.429 121.514 121.223 -0.231 0.000 2.551 139 L HA -0.031 4.309 4.340 0.000 0.000 0.228 139 L C 1.685 178.493 176.870 -0.103 0.000 1.153 139 L CA 0.387 55.132 54.840 -0.157 0.000 0.851 139 L CB -0.004 41.968 42.059 -0.145 0.000 0.959 139 L HN 0.003 nan 8.230 nan 0.000 0.451 140 S N -1.085 114.557 115.700 -0.098 0.000 2.548 140 S HA 0.136 4.606 4.470 0.000 0.000 0.215 140 S C 0.918 175.487 174.600 -0.052 0.000 0.976 140 S CA -0.081 58.079 58.200 -0.066 0.000 0.908 140 S CB 0.075 63.240 63.200 -0.059 0.000 0.781 140 S HN 0.362 nan 8.310 nan 0.000 0.519 141 R N 0.000 120.465 120.500 -0.058 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 141 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535