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 3mdp_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISPERLRVYR FFASLTDEQL KDIALISEEK SFPTGSVIFK ENSKADNLXL DATA SEQUENCE LLEGGVELFY SXXXXXXXXX STVCSVVPGA IFGVSSLIKP YHYTSSARAT DATA SEQUENCE KPVRVVDING ARLREXSENN QALGQVLXNN VAAAVLARLH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.100 176.117 -0.029 0.000 1.063 2 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 2 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 3 S N 7.831 123.518 115.700 -0.023 0.000 2.497 3 S HA 0.564 5.034 4.470 0.000 0.000 0.176 3 S C -0.890 173.698 174.600 -0.020 0.000 1.445 3 S CA -1.370 56.820 58.200 -0.016 0.000 1.092 3 S CB 0.067 63.263 63.200 -0.007 0.000 1.216 3 S HN 0.487 nan 8.310 nan 0.000 0.486 4 P HA -0.168 nan 4.420 nan 0.000 0.226 4 P C 0.761 178.040 177.300 -0.035 0.000 1.146 4 P CA 0.686 63.753 63.100 -0.054 0.000 0.773 4 P CB 0.361 32.034 31.700 -0.046 0.000 0.772 5 E N 0.447 120.636 120.200 -0.017 0.000 2.160 5 E HA -0.166 4.184 4.350 0.000 0.000 0.195 5 E C 2.126 178.718 176.600 -0.012 0.000 0.991 5 E CA 0.893 57.287 56.400 -0.010 0.000 0.810 5 E CB -0.272 29.424 29.700 -0.007 0.000 0.742 5 E HN 0.429 nan 8.360 nan 0.000 0.466 6 R N 0.194 120.688 120.500 -0.010 0.000 2.115 6 R HA -0.029 4.311 4.340 0.000 0.000 0.230 6 R C 2.573 178.896 176.300 0.037 0.000 1.111 6 R CA 0.574 56.677 56.100 0.006 0.000 0.976 6 R CB -0.299 30.022 30.300 0.034 0.000 0.870 6 R HN 0.188 nan 8.270 nan 0.000 0.445 7 L N 0.269 121.494 121.223 0.004 0.000 2.131 7 L HA -0.157 4.183 4.340 0.000 0.000 0.210 7 L C 2.473 179.435 176.870 0.153 0.000 1.092 7 L CA 1.215 56.047 54.840 -0.014 0.000 0.759 7 L CB -0.388 41.406 42.059 -0.442 0.000 0.903 7 L HN 0.149 nan 8.230 nan 0.000 0.435 8 R N -0.053 120.492 120.500 0.075 0.000 2.193 8 R HA -0.128 4.212 4.340 0.000 0.000 0.229 8 R C 2.147 178.473 176.300 0.043 0.000 1.110 8 R CA 1.531 57.688 56.100 0.094 0.000 0.988 8 R CB -0.356 29.968 30.300 0.040 0.000 0.871 8 R HN 0.436 nan 8.270 nan 0.000 0.458 9 V N -2.108 117.748 119.914 -0.098 0.000 3.141 9 V HA -0.053 4.067 4.120 0.000 0.000 0.265 9 V C 0.248 176.175 176.094 -0.279 0.000 1.126 9 V CA 0.705 62.861 62.300 -0.241 0.000 1.141 9 V CB -0.652 30.931 31.823 -0.401 0.000 0.743 9 V HN -0.032 nan 8.190 nan 0.000 0.492 10 Y N -0.133 120.280 120.300 0.188 0.000 2.361 10 Y HA 0.623 5.173 4.550 -0.000 0.000 0.332 10 Y C 1.568 177.614 175.900 0.244 0.000 1.101 10 Y CA -0.937 57.307 58.100 0.240 0.000 1.137 10 Y CB 1.275 39.946 38.460 0.351 0.000 1.207 10 Y HN -0.141 nan 8.280 nan 0.000 0.463 11 R N 1.293 121.999 120.500 0.342 0.000 2.096 11 R HA -0.222 4.118 4.340 0.000 0.000 0.240 11 R C 1.860 178.263 176.300 0.171 0.000 1.139 11 R CA 1.852 58.077 56.100 0.208 0.000 0.952 11 R CB -0.459 29.947 30.300 0.176 0.000 0.854 11 R HN 0.793 nan 8.270 nan 0.000 0.436 12 F N -0.614 119.338 119.950 0.004 0.000 2.202 12 F HA -0.160 4.367 4.527 0.000 0.000 0.301 12 F C 1.071 176.668 175.800 -0.339 0.000 1.082 12 F CA 1.449 59.299 58.000 -0.250 0.000 1.313 12 F CB 0.049 38.762 39.000 -0.479 0.000 1.024 12 F HN -0.003 nan 8.300 nan 0.000 0.495 13 F N -0.925 119.130 119.950 0.175 0.000 2.717 13 F HA 0.343 4.870 4.527 0.000 0.000 0.295 13 F C 2.201 178.023 175.800 0.038 0.000 1.117 13 F CA 0.476 58.530 58.000 0.090 0.000 1.361 13 F CB -1.051 38.075 39.000 0.209 0.000 1.112 13 F HN -0.035 nan 8.300 nan 0.000 0.594 14 A N 0.160 123.100 122.820 0.200 0.000 2.024 14 A HA -0.195 4.125 4.320 0.000 0.000 0.220 14 A C 2.259 179.878 177.584 0.058 0.000 1.164 14 A CA 2.110 54.219 52.037 0.119 0.000 0.643 14 A CB -0.976 18.078 19.000 0.090 0.000 0.806 14 A HN 0.359 nan 8.150 nan 0.000 0.451 15 S N -0.968 114.742 115.700 0.017 0.000 2.558 15 S HA 0.299 4.769 4.470 0.000 0.000 0.217 15 S C 0.571 175.165 174.600 -0.010 0.000 0.975 15 S CA -0.376 57.817 58.200 -0.012 0.000 0.912 15 S CB -0.536 62.634 63.200 -0.049 0.000 0.776 15 S HN 0.372 nan 8.310 nan 0.000 0.526 16 L N 3.168 124.397 121.223 0.011 0.000 2.439 16 L HA 0.268 4.608 4.340 0.000 0.000 0.269 16 L C 1.194 178.082 176.870 0.030 0.000 1.179 16 L CA -0.506 54.347 54.840 0.020 0.000 0.828 16 L CB 0.386 42.487 42.059 0.070 0.000 1.106 16 L HN 0.275 nan 8.230 nan 0.000 0.467 17 T N -2.612 111.954 114.554 0.020 0.000 2.802 17 T HA 0.007 4.357 4.350 0.000 0.000 0.305 17 T C 0.782 175.499 174.700 0.027 0.000 1.053 17 T CA -0.708 61.403 62.100 0.019 0.000 1.058 17 T CB 0.809 69.684 68.868 0.013 0.000 0.988 17 T HN 0.521 nan 8.240 nan 0.000 0.539 18 D N 0.058 120.470 120.400 0.021 0.000 2.117 18 D HA -0.116 4.524 4.640 0.000 0.000 0.197 18 D C 1.877 178.188 176.300 0.020 0.000 0.987 18 D CA 1.546 55.558 54.000 0.020 0.000 0.829 18 D CB -0.241 40.567 40.800 0.013 0.000 0.961 18 D HN 0.906 nan 8.370 nan 0.000 0.460 19 E N 0.688 120.899 120.200 0.017 0.000 2.077 19 E HA -0.208 4.142 4.350 0.000 0.000 0.193 19 E C 1.979 178.594 176.600 0.024 0.000 0.989 19 E CA 0.951 57.361 56.400 0.017 0.000 0.800 19 E CB 0.085 29.792 29.700 0.013 0.000 0.746 19 E HN 0.266 nan 8.360 nan 0.000 0.452 20 Q N 0.212 120.030 119.800 0.030 0.000 2.096 20 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 20 Q C 2.411 178.451 176.000 0.067 0.000 0.982 20 Q CA 1.440 57.270 55.803 0.045 0.000 0.850 20 Q CB -0.059 28.703 28.738 0.041 0.000 0.901 20 Q HN 0.383 nan 8.270 nan 0.000 0.422 21 L N 0.391 121.652 121.223 0.063 0.000 2.056 21 L HA -0.209 4.131 4.340 0.000 0.000 0.207 21 L C 2.898 179.784 176.870 0.026 0.000 1.078 21 L CA 1.547 56.424 54.840 0.060 0.000 0.749 21 L CB -0.742 41.344 42.059 0.046 0.000 0.901 21 L HN 0.229 nan 8.230 nan 0.000 0.433 22 K N -0.255 120.156 120.400 0.019 0.000 2.063 22 K HA -0.241 4.079 4.320 0.000 0.000 0.208 22 K C 1.707 178.316 176.600 0.015 0.000 1.048 22 K CA 2.062 58.355 56.287 0.010 0.000 0.928 22 K CB -0.997 31.508 32.500 0.009 0.000 0.713 22 K HN 0.320 nan 8.250 nan 0.000 0.442 23 D N 0.273 120.688 120.400 0.025 0.000 2.097 23 D HA -0.061 4.579 4.640 0.000 0.000 0.195 23 D C 1.948 178.271 176.300 0.038 0.000 0.989 23 D CA 1.375 55.392 54.000 0.028 0.000 0.827 23 D CB -0.136 40.682 40.800 0.030 0.000 0.966 23 D HN 0.514 nan 8.370 nan 0.000 0.456 24 I N 1.186 121.793 120.570 0.063 0.000 2.252 24 I HA -0.229 3.941 4.170 0.000 0.000 0.245 24 I C 2.507 178.650 176.117 0.042 0.000 1.102 24 I CA 0.846 62.201 61.300 0.090 0.000 1.385 24 I CB -0.198 37.921 38.000 0.198 0.000 1.064 24 I HN -0.092 nan 8.210 nan 0.000 0.414 25 A N 0.694 123.517 122.820 0.005 0.000 1.948 25 A HA -0.245 4.075 4.320 0.000 0.000 0.220 25 A C 2.244 179.824 177.584 -0.007 0.000 1.177 25 A CA 1.609 53.633 52.037 -0.022 0.000 0.636 25 A CB -0.823 18.158 19.000 -0.032 0.000 0.815 25 A HN 0.372 nan 8.150 nan 0.000 0.449 26 L N 0.069 121.293 121.223 0.003 0.000 2.131 26 L HA -0.068 4.272 4.340 0.000 0.000 0.210 26 L C 1.818 178.690 176.870 0.004 0.000 1.092 26 L CA 1.956 56.798 54.840 0.003 0.000 0.759 26 L CB -0.406 41.656 42.059 0.005 0.000 0.903 26 L HN 0.622 nan 8.230 nan 0.000 0.435 27 I N -3.959 116.618 120.570 0.011 0.000 3.884 27 I HA 0.311 4.481 4.170 0.000 0.000 0.330 27 I C 0.115 176.241 176.117 0.014 0.000 1.451 27 I CA -0.219 61.088 61.300 0.012 0.000 1.165 27 I CB -0.184 37.825 38.000 0.015 0.000 1.097 27 I HN -0.071 nan 8.210 nan 0.000 0.404 28 S N 1.103 116.808 115.700 0.008 0.000 2.600 28 S HA 0.629 5.099 4.470 0.000 0.000 0.300 28 S C -0.750 173.848 174.600 -0.003 0.000 1.087 28 S CA -0.605 57.598 58.200 0.005 0.000 0.965 28 S CB 2.456 65.652 63.200 -0.007 0.000 1.089 28 S HN 0.520 nan 8.310 nan 0.000 0.496 29 E N 0.912 121.112 120.200 0.000 0.000 2.343 29 E HA 0.272 4.622 4.350 0.000 0.000 0.278 29 E C -1.451 175.148 176.600 -0.001 0.000 0.910 29 E CA -0.533 55.864 56.400 -0.004 0.000 0.757 29 E CB 1.592 31.291 29.700 -0.001 0.000 1.218 29 E HN 0.616 nan 8.360 nan 0.000 0.435 30 E N 3.086 123.281 120.200 -0.008 0.000 2.338 30 E HA 0.196 4.546 4.350 0.000 0.000 0.272 30 E C -1.066 175.523 176.600 -0.019 0.000 1.029 30 E CA -0.099 56.298 56.400 -0.004 0.000 0.872 30 E CB 0.883 30.580 29.700 -0.005 0.000 1.015 30 E HN 0.381 nan 8.360 nan 0.000 0.417 31 K N 1.896 122.287 120.400 -0.014 0.000 2.543 31 K HA 0.331 4.651 4.320 0.000 0.000 0.255 31 K C -1.654 174.857 176.600 -0.148 0.000 0.934 31 K CA -0.588 55.634 56.287 -0.107 0.000 0.810 31 K CB 1.864 34.297 32.500 -0.112 0.000 1.315 31 K HN 0.401 nan 8.250 nan 0.000 0.433 32 S N 2.601 118.121 115.700 -0.299 0.000 2.549 32 S HA 0.680 5.150 4.470 0.000 0.000 0.297 32 S C -1.335 172.958 174.600 -0.512 0.000 1.115 32 S CA -0.488 57.582 58.200 -0.217 0.000 1.059 32 S CB 0.394 63.522 63.200 -0.120 0.000 1.046 32 S HN 0.400 nan 8.310 nan 0.000 0.506 33 F N 2.724 122.687 119.950 0.022 0.000 2.569 33 F HA 0.483 5.010 4.527 0.000 0.000 0.312 33 F C -2.280 173.521 175.800 0.001 0.000 1.109 33 F CA -1.989 56.020 58.000 0.015 0.000 0.919 33 F CB 1.936 40.948 39.000 0.020 0.000 1.211 33 F HN 0.312 nan 8.300 nan 0.000 0.446 34 P HA 0.163 nan 4.420 nan 0.000 0.279 34 P C -0.580 176.762 177.300 0.070 0.000 1.252 34 P CA -0.407 62.743 63.100 0.083 0.000 0.811 34 P CB 0.723 32.454 31.700 0.052 0.000 1.035 35 T N 1.001 115.573 114.554 0.030 0.000 2.849 35 T HA 0.257 4.607 4.350 0.000 0.000 0.289 35 T C 1.433 176.126 174.700 -0.012 0.000 1.010 35 T CA 1.631 63.729 62.100 -0.002 0.000 1.161 35 T CB -0.811 68.049 68.868 -0.014 0.000 0.989 35 T HN 0.855 nan 8.240 nan 0.000 0.523 36 G N 2.833 111.609 108.800 -0.039 0.000 2.195 36 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 36 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 36 G C 0.372 175.252 174.900 -0.034 0.000 0.984 36 G CA 0.068 45.135 45.100 -0.056 0.000 0.633 36 G HN 1.250 nan 8.290 nan 0.000 0.525 37 S N -0.373 115.330 115.700 0.004 0.000 2.576 37 S HA 0.584 5.054 4.470 0.000 0.000 0.276 37 S C 0.287 174.876 174.600 -0.019 0.000 1.339 37 S CA -0.171 58.051 58.200 0.037 0.000 1.039 37 S CB 2.293 65.578 63.200 0.143 0.000 0.902 37 S HN 1.012 nan 8.310 nan 0.000 0.516 38 V N 4.662 124.577 119.914 0.002 0.000 2.372 38 V HA 0.171 4.291 4.120 0.000 0.000 0.261 38 V C 1.217 177.241 176.094 -0.117 0.000 1.055 38 V CA -0.338 61.946 62.300 -0.026 0.000 0.930 38 V CB -0.177 31.680 31.823 0.056 0.000 1.031 38 V HN 0.949 nan 8.190 nan 0.000 0.479 39 I N 4.726 125.095 120.570 -0.334 0.000 2.286 39 I HA -0.004 4.166 4.170 0.000 0.000 0.245 39 I C 0.669 176.632 176.117 -0.256 0.000 1.104 39 I CA 1.540 62.501 61.300 -0.565 0.000 1.397 39 I CB -0.004 37.499 38.000 -0.827 0.000 1.072 39 I HN 0.685 nan 8.210 nan 0.000 0.417 40 F N -0.966 118.842 119.950 -0.236 0.000 2.686 40 F HA 0.625 5.152 4.527 0.000 0.000 0.311 40 F C -1.168 174.495 175.800 -0.230 0.000 1.128 40 F CA -1.765 56.084 58.000 -0.253 0.000 0.946 40 F CB 0.864 39.536 39.000 -0.546 0.000 1.336 40 F HN -0.358 nan 8.300 nan 0.000 0.457 41 K N 0.951 121.473 120.400 0.205 0.000 2.207 41 K HA 0.288 4.608 4.320 0.000 0.000 0.255 41 K C -0.786 175.944 176.600 0.217 0.000 0.941 41 K CA -0.964 55.396 56.287 0.121 0.000 0.825 41 K CB 2.310 34.877 32.500 0.112 0.000 1.119 41 K HN 0.817 nan 8.250 nan 0.000 0.430 42 E N 2.237 122.501 120.200 0.107 0.000 2.568 42 E HA -0.207 4.143 4.350 0.000 0.000 0.262 42 E C -0.238 176.460 176.600 0.164 0.000 0.961 42 E CA 0.644 57.134 56.400 0.151 0.000 0.945 42 E CB 0.157 29.898 29.700 0.069 0.000 0.924 42 E HN 0.603 nan 8.360 nan 0.000 0.467 43 N N 1.143 119.959 118.700 0.192 0.000 2.980 43 N HA -0.167 4.573 4.740 0.000 0.000 0.219 43 N C -0.851 174.805 175.510 0.243 0.000 0.883 43 N CA 1.192 54.345 53.050 0.172 0.000 1.018 43 N CB -1.260 37.282 38.487 0.091 0.000 1.041 43 N HN 0.291 nan 8.380 nan 0.000 0.592 44 S N 0.883 116.728 115.700 0.241 0.000 2.592 44 S HA 0.235 4.705 4.470 0.000 0.000 0.271 44 S C 0.717 175.273 174.600 -0.074 0.000 1.326 44 S CA -0.410 57.895 58.200 0.174 0.000 1.024 44 S CB 1.620 64.966 63.200 0.243 0.000 0.921 44 S HN 0.222 nan 8.310 nan 0.000 0.527 45 K N 2.029 122.275 120.400 -0.257 0.000 2.472 45 K HA 0.142 4.462 4.320 0.000 0.000 0.280 45 K C -0.154 176.039 176.600 -0.678 0.000 1.028 45 K CA 0.173 56.061 56.287 -0.665 0.000 1.045 45 K CB 0.030 32.286 32.500 -0.406 0.000 0.902 45 K HN 0.592 nan 8.250 nan 0.000 0.478 46 A N 5.044 127.312 122.820 -0.921 0.000 2.915 46 A HA 0.130 4.450 4.320 0.000 0.000 0.292 46 A C -0.280 176.952 177.584 -0.587 0.000 1.632 46 A CA -0.334 50.938 52.037 -1.274 0.000 1.337 46 A CB -0.259 18.063 19.000 -1.131 0.000 1.111 46 A HN 0.782 nan 8.150 nan 0.000 0.569 47 D N 0.728 120.913 120.400 -0.358 0.000 2.349 47 D HA 0.084 4.724 4.640 0.000 0.000 0.214 47 D C -0.592 175.651 176.300 -0.095 0.000 1.063 47 D CA 0.619 54.506 54.000 -0.188 0.000 0.847 47 D CB 0.253 40.979 40.800 -0.122 0.000 0.933 47 D HN 0.612 nan 8.370 nan 0.000 0.513 48 N N 0.242 118.910 118.700 -0.053 0.000 2.430 48 N HA 0.330 5.070 4.740 0.000 0.000 0.290 48 N C -1.128 174.339 175.510 -0.072 0.000 1.063 48 N CA -0.591 52.447 53.050 -0.019 0.000 0.883 48 N CB 2.531 41.049 38.487 0.052 0.000 1.465 48 N HN -0.100 nan 8.380 nan 0.000 0.493 52 L N 5.448 126.748 121.223 0.129 0.000 2.369 52 L HA 0.389 4.729 4.340 0.000 0.000 0.279 52 L C 0.203 177.075 176.870 0.003 0.000 1.108 52 L CA 0.535 55.473 54.840 0.163 0.000 0.852 52 L CB 0.796 42.967 42.059 0.187 0.000 1.169 52 L HN 0.851 nan 8.230 nan 0.000 0.452 53 L N 3.112 124.345 121.223 0.016 0.000 2.253 53 L HA 0.326 4.666 4.340 0.000 0.000 0.205 53 L C 0.628 177.542 176.870 0.073 0.000 1.078 53 L CA 0.246 55.094 54.840 0.014 0.000 0.805 53 L CB 0.093 42.170 42.059 0.030 0.000 0.963 53 L HN 0.672 nan 8.230 nan 0.000 0.459 54 E N -0.939 119.302 120.200 0.069 0.000 2.363 54 E HA 0.451 4.801 4.350 0.000 0.000 0.281 54 E C -0.538 176.091 176.600 0.048 0.000 0.953 54 E CA 0.180 56.617 56.400 0.061 0.000 0.778 54 E CB 1.997 31.732 29.700 0.059 0.000 1.220 54 E HN 0.096 nan 8.360 nan 0.000 0.431 55 G N 1.631 110.448 108.800 0.028 0.000 2.466 55 G HA2 0.189 4.149 3.960 0.000 0.000 0.218 55 G HA3 0.189 4.149 3.960 0.000 0.000 0.218 55 G C -0.210 174.676 174.900 -0.023 0.000 1.237 55 G CA -0.376 44.728 45.100 0.006 0.000 0.954 55 G HN 1.008 nan 8.290 nan 0.000 0.580 56 G N -1.896 106.869 108.800 -0.058 0.000 2.753 56 G HA2 0.726 4.686 3.960 0.000 0.000 0.297 56 G HA3 0.726 4.686 3.960 0.000 0.000 0.297 56 G C -1.461 173.333 174.900 -0.176 0.000 1.430 56 G CA 0.423 45.461 45.100 -0.104 0.000 1.040 56 G HN 1.536 nan 8.290 nan 0.000 0.530 57 V N 1.634 121.384 119.914 -0.273 0.000 2.577 57 V HA 0.558 4.678 4.120 0.000 0.000 0.303 57 V C -0.315 175.569 176.094 -0.350 0.000 1.042 57 V CA -0.849 61.204 62.300 -0.411 0.000 0.872 57 V CB 1.714 33.038 31.823 -0.831 0.000 0.998 57 V HN 0.991 nan 8.190 nan 0.000 0.423 58 E N 5.785 125.827 120.200 -0.263 0.000 2.183 58 E HA 0.710 5.060 4.350 0.000 0.000 0.271 58 E C -1.497 175.058 176.600 -0.075 0.000 0.919 58 E CA -0.821 55.476 56.400 -0.171 0.000 0.781 58 E CB 2.134 31.750 29.700 -0.139 0.000 1.140 58 E HN 0.572 nan 8.360 nan 0.000 0.402 59 L N 4.535 125.712 121.223 -0.078 0.000 2.289 59 L HA 0.564 4.904 4.340 0.000 0.000 0.285 59 L C -0.552 176.309 176.870 -0.015 0.000 1.049 59 L CA -0.850 53.945 54.840 -0.075 0.000 0.804 59 L CB 0.129 42.129 42.059 -0.100 0.000 1.195 59 L HN 0.649 nan 8.230 nan 0.000 0.428 60 F N 1.076 120.879 119.950 -0.244 0.000 2.711 60 F HA 0.621 5.148 4.527 0.000 0.000 0.313 60 F C -1.660 174.022 175.800 -0.198 0.000 1.141 60 F CA -1.417 56.409 58.000 -0.290 0.000 0.941 60 F CB 1.035 39.928 39.000 -0.179 0.000 1.349 60 F HN 0.081 nan 8.300 nan 0.000 0.464 61 Y N 0.941 121.278 120.300 0.063 0.000 2.342 61 Y HA 0.670 5.220 4.550 -0.000 0.000 0.334 61 Y C 0.569 176.583 175.900 0.190 0.000 1.067 61 Y CA -1.225 56.873 58.100 -0.003 0.000 1.128 61 Y CB 1.390 39.867 38.460 0.029 0.000 1.200 61 Y HN 0.846 nan 8.280 nan 0.000 0.464 73 T N 2.729 117.260 114.554 -0.039 0.000 2.919 73 T HA 0.430 4.780 4.350 0.000 0.000 0.302 73 T C 1.276 175.884 174.700 -0.152 0.000 1.031 73 T CA 0.061 62.117 62.100 -0.073 0.000 1.127 73 T CB 1.117 69.944 68.868 -0.069 0.000 0.952 73 T HN 0.656 nan 8.240 nan 0.000 0.540 74 V N 1.681 121.469 119.914 -0.210 0.000 2.788 74 V HA 0.233 4.353 4.120 0.000 0.000 0.241 74 V C 0.789 176.814 176.094 -0.116 0.000 1.083 74 V CA 0.283 62.447 62.300 -0.226 0.000 1.103 74 V CB 0.721 32.343 31.823 -0.336 0.000 0.800 74 V HN 0.991 nan 8.190 nan 0.000 0.476 75 C N -1.140 118.100 119.300 -0.101 0.000 3.279 75 C HA 0.575 5.035 4.460 0.000 0.000 0.386 75 C C -0.680 174.256 174.990 -0.090 0.000 1.081 75 C CA -0.631 58.341 59.018 -0.077 0.000 1.192 75 C CB 1.066 28.770 27.740 -0.061 0.000 1.552 75 C HN 0.245 nan 8.230 nan 0.000 0.559 76 S N 2.540 118.191 115.700 -0.082 0.000 2.454 76 S HA 0.756 5.226 4.470 0.000 0.000 0.306 76 S C -0.579 173.960 174.600 -0.101 0.000 1.100 76 S CA -0.480 57.659 58.200 -0.102 0.000 1.087 76 S CB 1.594 64.745 63.200 -0.082 0.000 1.019 76 S HN 0.727 nan 8.310 nan 0.000 0.480 77 V N 4.090 123.911 119.914 -0.155 0.000 2.483 77 V HA 0.633 4.753 4.120 0.000 0.000 0.295 77 V C 0.135 176.164 176.094 -0.108 0.000 1.035 77 V CA -0.719 61.496 62.300 -0.141 0.000 0.896 77 V CB 1.400 33.061 31.823 -0.269 0.000 0.986 77 V HN 0.728 nan 8.190 nan 0.000 0.447 78 V N 2.606 122.496 119.914 -0.040 0.000 3.019 78 V HA 0.751 4.871 4.120 0.000 0.000 0.317 78 V C -2.756 173.355 176.094 0.028 0.000 1.094 78 V CA -3.060 59.234 62.300 -0.010 0.000 1.000 78 V CB 1.593 33.422 31.823 0.009 0.000 1.060 78 V HN 0.668 nan 8.190 nan 0.000 0.443 79 P HA 0.334 nan 4.420 nan 0.000 0.265 79 P C 0.912 178.287 177.300 0.125 0.000 1.187 79 P CA 1.981 65.129 63.100 0.080 0.000 0.766 79 P CB 0.679 32.437 31.700 0.098 0.000 0.820 80 G N 1.000 109.866 108.800 0.109 0.000 2.213 80 G HA2 -0.087 3.873 3.960 0.000 0.000 0.226 80 G HA3 -0.087 3.873 3.960 0.000 0.000 0.226 80 G C 0.266 175.256 174.900 0.150 0.000 0.992 80 G CA -0.004 45.226 45.100 0.216 0.000 0.632 80 G HN 0.854 nan 8.290 nan 0.000 0.511 81 A N 0.246 123.125 122.820 0.099 0.000 2.306 81 A HA 0.868 5.188 4.320 0.000 0.000 0.330 81 A C 0.346 177.991 177.584 0.102 0.000 1.146 81 A CA -0.238 51.858 52.037 0.098 0.000 0.827 81 A CB 0.705 19.759 19.000 0.089 0.000 1.178 81 A HN 1.587 nan 8.150 nan 0.000 0.490 82 I N -0.698 119.897 120.570 0.043 0.000 2.577 82 I HA 0.911 5.081 4.170 0.000 0.000 0.300 82 I C -0.541 175.670 176.117 0.157 0.000 0.990 82 I CA -0.627 60.655 61.300 -0.030 0.000 1.283 82 I CB 1.227 39.001 38.000 -0.376 0.000 1.411 82 I HN 0.670 nan 8.210 nan 0.000 0.515 83 F N 1.159 121.077 119.950 -0.054 0.000 2.711 83 F HA 0.812 5.339 4.527 -0.000 0.000 0.313 83 F C 0.376 176.236 175.800 0.099 0.000 1.141 83 F CA -0.882 57.141 58.000 0.038 0.000 0.941 83 F CB 0.935 39.968 39.000 0.053 0.000 1.349 83 F HN 0.896 nan 8.300 nan 0.000 0.464 84 G N 0.518 109.469 108.800 0.250 0.000 2.198 84 G HA2 -0.152 3.808 3.960 0.000 0.000 0.257 84 G HA3 -0.152 3.808 3.960 0.000 0.000 0.257 84 G C 0.476 175.386 174.900 0.017 0.000 1.042 84 G CA 0.631 45.730 45.100 -0.001 0.000 0.791 84 G HN 1.918 nan 8.290 nan 0.000 0.502 85 V N -2.694 117.251 119.914 0.051 0.000 2.594 85 V HA -0.050 4.070 4.120 0.000 0.000 0.253 85 V C 2.388 178.496 176.094 0.023 0.000 1.069 85 V CA 2.571 64.878 62.300 0.011 0.000 1.082 85 V CB -0.541 31.303 31.823 0.035 0.000 0.680 85 V HN 0.382 nan 8.190 nan 0.000 0.469 86 S N 0.800 116.520 115.700 0.034 0.000 2.500 86 S HA -0.113 4.357 4.470 0.000 0.000 0.239 86 S C 2.089 176.676 174.600 -0.022 0.000 0.989 86 S CA 1.309 59.508 58.200 -0.002 0.000 0.951 86 S CB -0.528 62.658 63.200 -0.024 0.000 0.759 86 S HN 0.765 nan 8.310 nan 0.000 0.523 87 S N 1.431 117.072 115.700 -0.099 0.000 2.407 87 S HA -0.059 4.411 4.470 0.000 0.000 0.235 87 S C 1.305 175.913 174.600 0.013 0.000 1.036 87 S CA 1.076 59.208 58.200 -0.115 0.000 1.013 87 S CB -0.160 62.962 63.200 -0.130 0.000 0.820 87 S HN 0.486 nan 8.310 nan 0.000 0.476 88 L N 0.095 121.378 121.223 0.101 0.000 2.906 88 L HA 0.427 4.767 4.340 0.000 0.000 0.255 88 L C -0.572 176.453 176.870 0.258 0.000 1.166 88 L CA 0.048 54.995 54.840 0.178 0.000 0.977 88 L CB 0.376 42.500 42.059 0.109 0.000 1.313 88 L HN 0.143 nan 8.230 nan 0.000 0.549 89 I N 0.485 121.165 120.570 0.184 0.000 2.411 89 I HA 0.199 4.369 4.170 0.000 0.000 0.284 89 I C 0.036 175.948 176.117 -0.342 0.000 1.012 89 I CA -0.647 60.642 61.300 -0.019 0.000 1.119 89 I CB 1.343 39.334 38.000 -0.015 0.000 1.261 89 I HN -0.010 nan 8.210 nan 0.000 0.448 90 K N 7.048 127.020 120.400 -0.714 0.000 2.550 90 K HA -0.001 4.319 4.320 0.000 0.000 0.280 90 K C -1.546 174.796 176.600 -0.431 0.000 0.987 90 K CA -0.472 55.242 56.287 -0.955 0.000 1.048 90 K CB 0.420 32.568 32.500 -0.587 0.000 0.879 90 K HN 0.435 nan 8.250 nan 0.000 0.491 91 P HA 0.057 nan 4.420 nan 0.000 0.249 91 P C -1.129 176.112 177.300 -0.099 0.000 1.583 91 P CA -0.221 62.680 63.100 -0.331 0.000 0.988 91 P CB 0.104 31.734 31.700 -0.117 0.000 1.530 92 Y N -2.383 117.921 120.300 0.007 0.000 3.790 92 Y HA -0.223 4.327 4.550 -0.000 0.000 0.226 92 Y C -0.113 175.600 175.900 -0.312 0.000 1.257 92 Y CA 0.276 58.293 58.100 -0.139 0.000 1.765 92 Y CB -3.501 34.864 38.460 -0.158 0.000 1.552 92 Y HN 0.355 nan 8.280 nan 0.000 0.650 93 H N -2.091 116.903 119.070 -0.126 0.000 2.600 93 H HA 0.565 5.121 4.556 -0.000 0.000 0.357 93 H C -0.472 174.765 175.328 -0.150 0.000 1.106 93 H CA -1.368 54.572 56.048 -0.180 0.000 1.193 93 H CB 0.580 30.295 29.762 -0.079 0.000 1.594 93 H HN 0.018 nan 8.280 nan 0.000 0.526 94 Y N 0.918 121.221 120.300 0.004 0.000 2.620 94 Y HA -0.028 4.522 4.550 0.000 0.000 0.330 94 Y C 1.859 177.803 175.900 0.072 0.000 1.186 94 Y CA 0.403 58.493 58.100 -0.017 0.000 1.467 94 Y CB 0.500 38.923 38.460 -0.060 0.000 1.262 94 Y HN 0.744 nan 8.280 nan 0.000 0.550 95 T N -2.408 112.297 114.554 0.251 0.000 3.081 95 T HA 0.226 4.576 4.350 0.000 0.000 0.250 95 T C 0.294 175.144 174.700 0.250 0.000 1.100 95 T CA 0.359 62.575 62.100 0.192 0.000 1.038 95 T CB -0.209 68.749 68.868 0.150 0.000 0.962 95 T HN 0.517 nan 8.240 nan 0.000 0.516 96 S N -0.321 115.525 115.700 0.245 0.000 2.596 96 S HA 0.689 5.159 4.470 0.000 0.000 0.270 96 S C -0.862 173.752 174.600 0.022 0.000 1.155 96 S CA -0.879 57.405 58.200 0.140 0.000 0.827 96 S CB 1.750 64.970 63.200 0.033 0.000 1.130 96 S HN 0.128 nan 8.310 nan 0.000 0.467 97 S N 0.390 115.863 115.700 -0.378 0.000 2.652 97 S HA 0.841 5.311 4.470 0.000 0.000 0.270 97 S C -0.120 174.040 174.600 -0.732 0.000 1.243 97 S CA -0.350 57.470 58.200 -0.633 0.000 0.999 97 S CB 1.084 63.622 63.200 -1.104 0.000 0.973 97 S HN 1.280 nan 8.310 nan 0.000 0.544 98 A N 1.895 124.249 122.820 -0.776 0.000 2.356 98 A HA 0.744 5.064 4.320 0.000 0.000 0.310 98 A C -0.387 177.026 177.584 -0.284 0.000 1.075 98 A CA -1.000 50.651 52.037 -0.643 0.000 0.746 98 A CB 0.963 19.209 19.000 -1.257 0.000 1.221 98 A HN 0.870 nan 8.150 nan 0.000 0.443 99 R N 1.498 121.947 120.500 -0.085 0.000 2.744 99 R HA 0.810 5.150 4.340 0.000 0.000 0.279 99 R C -0.369 175.802 176.300 -0.215 0.000 0.977 99 R CA -0.470 55.552 56.100 -0.129 0.000 0.906 99 R CB 1.881 32.115 30.300 -0.109 0.000 1.197 99 R HN 0.875 nan 8.270 nan 0.000 0.463 100 A N 1.245 123.959 122.820 -0.178 0.000 2.450 100 A HA 0.248 4.568 4.320 0.000 0.000 0.255 100 A C 0.947 178.460 177.584 -0.119 0.000 1.096 100 A CA -0.051 51.907 52.037 -0.133 0.000 0.778 100 A CB 0.384 19.361 19.000 -0.037 0.000 1.031 100 A HN 0.912 nan 8.150 nan 0.000 0.494 101 T N -0.546 113.937 114.554 -0.120 0.000 3.040 101 T HA 0.297 4.647 4.350 0.000 0.000 0.250 101 T C 0.467 175.126 174.700 -0.069 0.000 1.058 101 T CA 0.272 62.309 62.100 -0.105 0.000 0.988 101 T CB -0.244 68.554 68.868 -0.117 0.000 0.993 101 T HN 0.726 nan 8.240 nan 0.000 0.519 102 K N 0.466 120.835 120.400 -0.051 0.000 2.466 102 K HA 0.536 4.856 4.320 0.000 0.000 0.277 102 K C -3.450 173.148 176.600 -0.003 0.000 1.039 102 K CA -2.639 53.633 56.287 -0.026 0.000 0.904 102 K CB 0.503 32.990 32.500 -0.022 0.000 1.506 102 K HN -0.246 nan 8.250 nan 0.000 0.441 103 P HA 0.092 nan 4.420 nan 0.000 0.267 103 P C -0.946 176.382 177.300 0.047 0.000 1.209 103 P CA -0.182 62.937 63.100 0.031 0.000 0.763 103 P CB 0.544 32.257 31.700 0.022 0.000 0.816 104 V N 5.960 125.928 119.914 0.090 0.000 2.555 104 V HA 0.439 4.559 4.120 0.000 0.000 0.302 104 V C 0.375 176.561 176.094 0.154 0.000 1.038 104 V CA -0.556 61.819 62.300 0.125 0.000 0.887 104 V CB 1.788 33.706 31.823 0.159 0.000 0.991 104 V HN 0.450 nan 8.190 nan 0.000 0.434 105 R N 2.849 123.426 120.500 0.129 0.000 2.599 105 R HA 0.832 5.172 4.340 0.000 0.000 0.295 105 R C -1.144 175.243 176.300 0.146 0.000 0.963 105 R CA -0.613 55.559 56.100 0.120 0.000 0.883 105 R CB 2.321 32.661 30.300 0.067 0.000 1.171 105 R HN 0.630 nan 8.270 nan 0.000 0.450 106 V N -1.035 118.977 119.914 0.162 0.000 3.040 106 V HA 0.575 4.696 4.120 0.000 0.000 0.312 106 V C -0.438 175.696 176.094 0.067 0.000 1.115 106 V CA -0.984 61.401 62.300 0.140 0.000 0.998 106 V CB 2.173 34.131 31.823 0.224 0.000 1.042 106 V HN 0.393 nan 8.190 nan 0.000 0.433 107 V N 2.521 122.443 119.914 0.013 0.000 2.408 107 V HA 0.363 4.483 4.120 0.000 0.000 0.267 107 V C -0.230 175.865 176.094 0.003 0.000 1.047 107 V CA 0.219 62.516 62.300 -0.004 0.000 0.937 107 V CB 0.816 32.614 31.823 -0.041 0.000 0.999 107 V HN 1.027 nan 8.190 nan 0.000 0.472 108 D N 5.460 125.874 120.400 0.023 0.000 2.373 108 D HA 0.436 5.076 4.640 0.000 0.000 0.227 108 D C -0.428 175.882 176.300 0.016 0.000 1.091 108 D CA -0.228 53.787 54.000 0.026 0.000 0.840 108 D CB 0.861 41.709 40.800 0.080 0.000 1.060 108 D HN 0.426 nan 8.370 nan 0.000 0.502 109 I N 2.951 123.523 120.570 0.004 0.000 2.377 109 I HA 0.212 4.382 4.170 0.000 0.000 0.293 109 I C 0.709 176.826 176.117 -0.001 0.000 0.987 109 I CA -1.041 60.272 61.300 0.020 0.000 1.185 109 I CB 1.360 39.396 38.000 0.060 0.000 1.341 109 I HN 0.270 nan 8.210 nan 0.000 0.455 110 N N 4.548 123.248 118.700 0.001 0.000 2.416 110 N HA 0.039 4.779 4.740 0.000 0.000 0.271 110 N C 0.961 176.448 175.510 -0.039 0.000 1.245 110 N CA 0.274 53.313 53.050 -0.018 0.000 0.940 110 N CB 1.459 39.938 38.487 -0.014 0.000 1.175 110 N HN 0.881 nan 8.380 nan 0.000 0.483 111 G N 3.037 111.795 108.800 -0.071 0.000 2.408 111 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 111 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 111 G C 1.386 176.199 174.900 -0.144 0.000 1.150 111 G CA 0.838 45.872 45.100 -0.110 0.000 0.776 111 G HN 0.681 nan 8.290 nan 0.000 0.542 112 A N 0.866 123.603 122.820 -0.139 0.000 1.908 112 A HA -0.043 4.277 4.320 0.000 0.000 0.218 112 A C 2.502 180.020 177.584 -0.111 0.000 1.181 112 A CA 1.563 53.511 52.037 -0.148 0.000 0.627 112 A CB -0.312 18.619 19.000 -0.116 0.000 0.818 112 A HN 0.209 nan 8.150 nan 0.000 0.445 113 R N -0.375 120.082 120.500 -0.072 0.000 2.081 113 R HA -0.006 4.334 4.340 0.000 0.000 0.235 113 R C 2.090 178.366 176.300 -0.040 0.000 1.131 113 R CA 1.121 57.193 56.100 -0.046 0.000 0.960 113 R CB -1.115 29.171 30.300 -0.023 0.000 0.856 113 R HN 0.602 nan 8.270 nan 0.000 0.436 114 L N 0.298 121.498 121.223 -0.039 0.000 2.083 114 L HA -0.152 4.188 4.340 0.000 0.000 0.209 114 L C 2.683 179.525 176.870 -0.046 0.000 1.083 114 L CA 1.344 56.173 54.840 -0.017 0.000 0.752 114 L CB -0.324 41.737 42.059 0.003 0.000 0.899 114 L HN 0.158 nan 8.230 nan 0.000 0.433 115 R N -0.111 120.323 120.500 -0.109 0.000 2.081 115 R HA -0.093 4.247 4.340 0.000 0.000 0.235 115 R C 0.903 177.147 176.300 -0.094 0.000 1.131 115 R CA 0.709 56.718 56.100 -0.151 0.000 0.960 115 R CB -0.221 29.886 30.300 -0.321 0.000 0.856 115 R HN 0.463 nan 8.270 nan 0.000 0.436 119 E N 2.209 122.406 120.200 -0.004 0.000 2.072 119 E HA 0.088 4.438 4.350 0.000 0.000 0.190 119 E C 1.505 178.105 176.600 -0.001 0.000 0.982 119 E CA 1.153 57.553 56.400 -0.001 0.000 0.803 119 E CB -0.251 29.445 29.700 -0.007 0.000 0.755 119 E HN 0.466 nan 8.360 nan 0.000 0.453 120 N N 0.382 119.080 118.700 -0.004 0.000 2.405 120 N HA 0.004 4.744 4.740 0.000 0.000 0.175 120 N C 0.364 175.873 175.510 -0.000 0.000 1.051 120 N CA 0.340 53.389 53.050 -0.002 0.000 0.899 120 N CB 0.142 38.626 38.487 -0.005 0.000 1.000 120 N HN 0.109 nan 8.380 nan 0.000 0.451 121 N N 1.302 120.003 118.700 0.001 0.000 2.696 121 N HA 0.061 4.801 4.740 0.000 0.000 0.246 121 N C 0.672 176.184 175.510 0.002 0.000 1.057 121 N CA -0.127 52.924 53.050 0.002 0.000 0.867 121 N CB 1.063 39.552 38.487 0.003 0.000 1.141 121 N HN 0.037 nan 8.380 nan 0.000 0.517 122 Q N 2.705 122.506 119.800 0.002 0.000 2.152 122 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 122 Q C 1.247 177.246 176.000 -0.001 0.000 0.985 122 Q CA 2.149 57.953 55.803 0.002 0.000 0.863 122 Q CB 0.152 28.891 28.738 0.002 0.000 0.904 122 Q HN 0.671 nan 8.270 nan 0.000 0.422 123 A N 0.532 123.351 122.820 -0.002 0.000 1.873 123 A HA -0.161 4.159 4.320 0.000 0.000 0.215 123 A C 1.961 179.539 177.584 -0.010 0.000 1.186 123 A CA 1.291 53.325 52.037 -0.006 0.000 0.616 123 A CB -0.756 18.242 19.000 -0.005 0.000 0.823 123 A HN 0.472 nan 8.150 nan 0.000 0.442 124 L N 0.220 121.440 121.223 -0.006 0.000 2.046 124 L HA -0.017 4.323 4.340 0.000 0.000 0.208 124 L C 2.443 179.307 176.870 -0.009 0.000 1.077 124 L CA 2.256 57.092 54.840 -0.007 0.000 0.747 124 L CB -1.119 40.944 42.059 0.006 0.000 0.896 124 L HN 0.330 nan 8.230 nan 0.000 0.432 125 G N -1.771 107.029 108.800 -0.000 0.000 2.476 125 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 125 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 125 G C 1.375 176.275 174.900 0.001 0.000 1.164 125 G CA 0.989 46.093 45.100 0.006 0.000 0.768 125 G HN 0.430 nan 8.290 nan 0.000 0.560 126 Q N -0.821 118.975 119.800 -0.006 0.000 2.061 126 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 126 Q C 2.975 178.957 176.000 -0.031 0.000 0.984 126 Q CA 1.290 57.086 55.803 -0.012 0.000 0.846 126 Q CB -0.938 27.793 28.738 -0.012 0.000 0.902 126 Q HN 0.455 nan 8.270 nan 0.000 0.421 127 V N -0.110 119.773 119.914 -0.050 0.000 2.379 127 V HA -0.005 4.115 4.120 0.000 0.000 0.245 127 V C 1.312 177.316 176.094 -0.150 0.000 1.044 127 V CA 1.005 63.248 62.300 -0.096 0.000 1.036 127 V CB -0.358 31.402 31.823 -0.105 0.000 0.664 127 V HN 0.390 nan 8.190 nan 0.000 0.453 131 N N 1.714 120.368 118.700 -0.077 0.000 2.244 131 N HA -0.050 4.690 4.740 0.000 0.000 0.183 131 N C 1.599 177.215 175.510 0.177 0.000 1.016 131 N CA 1.056 54.050 53.050 -0.092 0.000 0.866 131 N CB -0.270 37.878 38.487 -0.564 0.000 0.980 131 N HN 0.189 nan 8.380 nan 0.000 0.430 132 V N 0.770 120.836 119.914 0.253 0.000 2.453 132 V HA -0.082 4.038 4.120 0.000 0.000 0.247 132 V C 2.023 178.193 176.094 0.127 0.000 1.048 132 V CA 1.786 64.236 62.300 0.250 0.000 1.049 132 V CB -0.713 31.229 31.823 0.200 0.000 0.672 132 V HN 0.289 nan 8.190 nan 0.000 0.457 133 A N 0.072 122.945 122.820 0.088 0.000 1.877 133 A HA -0.103 4.217 4.320 0.000 0.000 0.216 133 A C 2.450 180.072 177.584 0.062 0.000 1.186 133 A CA 2.297 54.369 52.037 0.059 0.000 0.620 133 A CB -1.132 17.893 19.000 0.042 0.000 0.822 133 A HN 0.822 nan 8.150 nan 0.000 0.443 134 A N -0.193 122.669 122.820 0.069 0.000 1.908 134 A HA 0.123 4.443 4.320 0.000 0.000 0.218 134 A C 2.515 180.154 177.584 0.092 0.000 1.181 134 A CA 2.253 54.336 52.037 0.076 0.000 0.627 134 A CB -1.050 17.989 19.000 0.065 0.000 0.818 134 A HN 1.100 nan 8.150 nan 0.000 0.445 135 A N -0.061 122.828 122.820 0.115 0.000 1.877 135 A HA -0.038 4.282 4.320 0.000 0.000 0.216 135 A C 2.336 179.959 177.584 0.065 0.000 1.186 135 A CA 2.417 54.520 52.037 0.109 0.000 0.620 135 A CB -1.271 17.805 19.000 0.127 0.000 0.822 135 A HN 1.126 nan 8.150 nan 0.000 0.443 136 V N -2.207 117.739 119.914 0.053 0.000 2.453 136 V HA -0.140 3.980 4.120 0.000 0.000 0.247 136 V C 2.308 178.394 176.094 -0.013 0.000 1.048 136 V CA 1.732 64.047 62.300 0.025 0.000 1.049 136 V CB -1.111 30.730 31.823 0.031 0.000 0.672 136 V HN 0.340 nan 8.190 nan 0.000 0.457 137 L N 1.907 123.125 121.223 -0.008 0.000 2.042 137 L HA 0.027 4.367 4.340 0.000 0.000 0.210 137 L C 2.590 179.347 176.870 -0.188 0.000 1.076 137 L CA 2.353 57.153 54.840 -0.067 0.000 0.749 137 L CB -1.095 40.979 42.059 0.026 0.000 0.893 137 L HN 0.322 nan 8.230 nan 0.000 0.432 138 A N -0.796 122.007 122.820 -0.028 0.000 2.121 138 A HA -0.165 4.155 4.320 0.000 0.000 0.218 138 A C 2.313 179.875 177.584 -0.037 0.000 1.154 138 A CA 1.222 53.283 52.037 0.039 0.000 0.679 138 A CB -0.585 18.485 19.000 0.118 0.000 0.795 138 A HN 0.519 nan 8.150 nan 0.000 0.458 139 R N -0.735 119.728 120.500 -0.061 0.000 2.193 139 R HA 0.022 4.362 4.340 0.000 0.000 0.229 139 R C 1.099 177.349 176.300 -0.083 0.000 1.110 139 R CA 1.017 57.088 56.100 -0.047 0.000 0.988 139 R CB -0.282 30.000 30.300 -0.030 0.000 0.871 139 R HN 0.479 nan 8.270 nan 0.000 0.458 140 L N -0.538 120.568 121.223 -0.195 0.000 2.607 140 L HA 0.122 4.462 4.340 0.000 0.000 0.228 140 L C 0.240 177.035 176.870 -0.125 0.000 1.123 140 L CA -0.043 54.691 54.840 -0.177 0.000 0.890 140 L CB -0.021 41.920 42.059 -0.196 0.000 1.103 140 L HN 0.230 nan 8.230 nan 0.000 0.468 141 H N 0.000 119.082 119.070 0.020 0.000 2.539 141 H HA 0.000 4.556 4.556 0.000 0.000 0.296 141 H CA 0.000 56.059 56.048 0.019 0.000 1.023 141 H CB 0.000 29.775 29.762 0.022 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496