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 2gal_1_B DATA FIRST_RESID 4 DATA SEQUENCE PHKSSLPEGI RPGTVLRIRG LVPPNASRFH VNLLCGEEQG SDAALHFNPR DATA SEQUENCE LDTSEVVFNS KEQGSWGREE RGPGVPFQRG QPFEVLIIAS DDGFKAVVGD DATA SEQUENCE AQYHHFRHRL PLARVRLVEV GGDVQLDSVR IF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.354 177.300 0.090 0.000 1.155 4 P CA 0.000 63.142 63.100 0.070 0.000 0.800 4 P CB 0.000 31.743 31.700 0.071 0.000 0.726 5 H N 2.446 121.519 119.070 0.004 0.000 3.223 5 H HA 0.076 4.633 4.556 0.002 0.000 0.287 5 H C -0.379 174.959 175.328 0.018 0.000 0.910 5 H CA 1.215 57.266 56.048 0.005 0.000 1.406 5 H CB 0.567 30.326 29.762 -0.005 0.000 1.377 5 H HN 0.099 nan 8.280 nan 0.000 0.556 6 K N 4.062 124.256 120.400 -0.345 0.000 2.345 6 K HA 0.375 4.696 4.320 0.002 0.000 0.255 6 K C -1.003 175.423 176.600 -0.290 0.000 0.934 6 K CA -0.845 55.343 56.287 -0.165 0.000 0.801 6 K CB 2.116 34.569 32.500 -0.078 0.000 1.137 6 K HN 0.380 nan 8.250 nan 0.000 0.424 7 S N 1.236 116.898 115.700 -0.064 0.000 2.596 7 S HA 0.240 4.711 4.470 0.002 0.000 0.318 7 S C -0.687 173.920 174.600 0.012 0.000 1.097 7 S CA -0.606 57.586 58.200 -0.012 0.000 1.080 7 S CB 1.386 64.671 63.200 0.142 0.000 0.991 7 S HN 0.605 nan 8.310 nan 0.000 0.471 8 S N 3.938 119.635 115.700 -0.006 0.000 2.586 8 S HA 0.565 5.036 4.470 0.002 0.000 0.274 8 S C -0.445 174.164 174.600 0.017 0.000 1.281 8 S CA -0.646 57.559 58.200 0.007 0.000 1.035 8 S CB 0.084 63.282 63.200 -0.003 0.000 0.962 8 S HN 0.627 nan 8.310 nan 0.000 0.512 9 L N 4.150 125.388 121.223 0.025 0.000 2.502 9 L HA 0.406 4.748 4.340 0.002 0.000 0.247 9 L C -2.582 174.305 176.870 0.028 0.000 1.180 9 L CA -1.880 52.979 54.840 0.030 0.000 0.956 9 L CB 0.948 43.034 42.059 0.045 0.000 1.282 9 L HN 0.461 nan 8.230 nan 0.000 0.470 10 P HA 0.105 nan 4.420 nan 0.000 0.276 10 P C 0.330 177.643 177.300 0.023 0.000 1.243 10 P CA 0.051 63.162 63.100 0.019 0.000 0.768 10 P CB 0.659 32.367 31.700 0.014 0.000 0.856 11 E N 1.550 121.764 120.200 0.024 0.000 3.016 11 E HA -0.165 4.186 4.350 0.002 0.000 0.310 11 E C 0.569 177.188 176.600 0.033 0.000 0.923 11 E CA 0.205 56.621 56.400 0.026 0.000 1.013 11 E CB -2.152 27.562 29.700 0.024 0.000 1.490 11 E HN 0.627 nan 8.360 nan 0.000 0.403 12 G N 0.986 109.808 108.800 0.038 0.000 2.505 12 G HA2 -0.264 3.698 3.960 0.002 0.000 0.542 12 G HA3 -0.264 3.698 3.960 0.002 0.000 0.542 12 G C 0.576 175.513 174.900 0.062 0.000 1.383 12 G CA 1.665 46.796 45.100 0.052 0.000 0.915 12 G HN 1.269 nan 8.290 nan 0.000 0.515 13 I N -3.103 117.515 120.570 0.079 0.000 2.934 13 I HA 0.940 5.112 4.170 0.002 0.000 0.306 13 I C -0.122 176.041 176.117 0.077 0.000 1.110 13 I CA -1.395 59.962 61.300 0.095 0.000 1.019 13 I CB 2.296 40.384 38.000 0.146 0.000 1.227 13 I HN 0.739 nan 8.210 nan 0.000 0.434 14 R N 1.722 122.267 120.500 0.074 0.000 2.846 14 R HA 0.554 4.895 4.340 0.002 0.000 0.263 14 R C -2.919 173.416 176.300 0.059 0.000 1.080 14 R CA -1.970 54.159 56.100 0.047 0.000 0.961 14 R CB 1.007 31.329 30.300 0.036 0.000 1.231 14 R HN 0.355 nan 8.270 nan 0.000 0.465 15 P HA -0.004 nan 4.420 nan 0.000 0.261 15 P C 0.414 177.750 177.300 0.060 0.000 1.183 15 P CA 1.292 64.423 63.100 0.051 0.000 0.761 15 P CB 0.339 32.061 31.700 0.036 0.000 0.785 16 G N 1.525 110.370 108.800 0.076 0.000 2.179 16 G HA2 -0.183 3.778 3.960 0.002 0.000 0.220 16 G HA3 -0.183 3.778 3.960 0.002 0.000 0.220 16 G C 0.271 175.236 174.900 0.108 0.000 0.990 16 G CA -0.252 44.896 45.100 0.080 0.000 0.646 16 G HN 0.566 nan 8.290 nan 0.000 0.517 17 T N 1.099 115.727 114.554 0.123 0.000 2.832 17 T HA 0.533 4.885 4.350 0.002 0.000 0.296 17 T C 0.089 174.891 174.700 0.169 0.000 0.968 17 T CA 0.057 62.242 62.100 0.143 0.000 1.107 17 T CB 2.255 71.208 68.868 0.141 0.000 0.916 17 T HN 0.453 nan 8.240 nan 0.000 0.517 18 V N 4.644 124.670 119.914 0.186 0.000 2.540 18 V HA 0.453 4.574 4.120 0.002 0.000 0.302 18 V C -0.434 175.755 176.094 0.157 0.000 1.035 18 V CA -0.841 61.581 62.300 0.204 0.000 0.873 18 V CB 1.842 33.823 31.823 0.263 0.000 0.992 18 V HN 0.658 nan 8.190 nan 0.000 0.428 19 L N 5.518 126.816 121.223 0.126 0.000 2.287 19 L HA 0.589 4.931 4.340 0.002 0.000 0.287 19 L C 0.105 177.021 176.870 0.078 0.000 1.022 19 L CA 0.051 54.926 54.840 0.058 0.000 0.814 19 L CB 1.062 43.156 42.059 0.057 0.000 1.217 19 L HN 0.559 nan 8.230 nan 0.000 0.420 20 R N 5.150 125.674 120.500 0.040 0.000 2.360 20 R HA 0.631 4.973 4.340 0.002 0.000 0.318 20 R C -1.405 174.921 176.300 0.042 0.000 0.950 20 R CA -0.580 55.577 56.100 0.095 0.000 0.837 20 R CB 0.899 31.320 30.300 0.201 0.000 1.165 20 R HN 0.575 nan 8.270 nan 0.000 0.458 21 I N 4.296 124.915 120.570 0.082 0.000 2.406 21 I HA 0.460 4.631 4.170 0.002 0.000 0.290 21 I C -0.177 175.950 176.117 0.017 0.000 0.999 21 I CA -0.625 60.713 61.300 0.062 0.000 1.124 21 I CB 1.930 40.032 38.000 0.169 0.000 1.289 21 I HN 0.408 nan 8.210 nan 0.000 0.441 22 R N 4.098 124.511 120.500 -0.144 0.000 2.621 22 R HA 0.885 5.226 4.340 0.002 0.000 0.292 22 R C -0.338 175.649 176.300 -0.521 0.000 0.969 22 R CA -0.926 54.974 56.100 -0.333 0.000 0.887 22 R CB 2.424 32.611 30.300 -0.188 0.000 1.180 22 R HN 0.865 nan 8.270 nan 0.000 0.450 23 G N 1.377 109.614 108.800 -0.938 0.000 2.427 23 G HA2 0.401 4.362 3.960 0.002 0.000 0.306 23 G HA3 0.401 4.362 3.960 0.002 0.000 0.306 23 G C -2.256 172.202 174.900 -0.736 0.000 1.280 23 G CA -0.739 43.916 45.100 -0.742 0.000 0.837 23 G HN 0.429 nan 8.290 nan 0.000 0.482 24 L N -0.064 120.971 121.223 -0.314 0.000 2.401 24 L HA 0.805 5.146 4.340 0.002 0.000 0.266 24 L C -0.746 176.147 176.870 0.037 0.000 0.991 24 L CA -0.975 53.820 54.840 -0.075 0.000 0.818 24 L CB 2.308 44.323 42.059 -0.073 0.000 1.321 24 L HN 0.416 nan 8.230 nan 0.000 0.413 25 V N 5.970 125.963 119.914 0.132 0.000 2.372 25 V HA 0.302 4.424 4.120 0.002 0.000 0.261 25 V C -1.869 174.227 176.094 0.004 0.000 1.055 25 V CA -1.480 60.836 62.300 0.027 0.000 0.930 25 V CB 0.385 32.259 31.823 0.085 0.000 1.031 25 V HN 0.669 nan 8.190 nan 0.000 0.479 26 P HA 0.013 nan 4.420 nan 0.000 0.266 26 P C -1.852 175.445 177.300 -0.005 0.000 1.186 26 P CA -1.010 62.077 63.100 -0.023 0.000 0.767 26 P CB 0.043 31.723 31.700 -0.034 0.000 0.820 27 P HA -0.181 nan 4.420 nan 0.000 0.217 27 P C 0.373 177.675 177.300 0.003 0.000 1.148 27 P CA 1.684 64.786 63.100 0.004 0.000 0.828 27 P CB 0.088 31.789 31.700 0.001 0.000 0.783 28 N N -0.388 118.310 118.700 -0.002 0.000 2.535 28 N HA 0.279 5.020 4.740 0.002 0.000 0.294 28 N C -0.124 175.383 175.510 -0.005 0.000 1.408 28 N CA -0.193 52.855 53.050 -0.003 0.000 0.927 28 N CB 0.703 39.187 38.487 -0.004 0.000 1.276 28 N HN 0.067 nan 8.380 nan 0.000 0.505 29 A N -0.038 122.780 122.820 -0.004 0.000 2.440 29 A HA 0.273 4.594 4.320 0.002 0.000 0.251 29 A C 1.258 178.839 177.584 -0.005 0.000 1.089 29 A CA -0.057 51.978 52.037 -0.003 0.000 0.779 29 A CB 0.835 19.835 19.000 -0.000 0.000 1.022 29 A HN 0.230 nan 8.150 nan 0.000 0.492 30 S N 1.395 117.091 115.700 -0.007 0.000 2.438 30 S HA 0.229 4.700 4.470 0.002 0.000 0.220 30 S C 0.749 175.322 174.600 -0.045 0.000 1.045 30 S CA 0.841 59.027 58.200 -0.023 0.000 0.940 30 S CB -0.081 63.107 63.200 -0.021 0.000 0.863 30 S HN 0.977 nan 8.310 nan 0.000 0.539 31 R N -0.586 119.897 120.500 -0.029 0.000 2.709 31 R HA 0.468 4.810 4.340 0.002 0.000 0.270 31 R C -1.595 174.711 176.300 0.011 0.000 1.038 31 R CA -0.862 55.183 56.100 -0.090 0.000 0.872 31 R CB 0.397 30.599 30.300 -0.164 0.000 1.259 31 R HN 0.334 nan 8.270 nan 0.000 0.473 32 F N -1.092 118.680 119.950 -0.298 0.000 2.692 32 F HA 0.720 5.248 4.527 0.002 0.000 0.320 32 F C -1.116 174.482 175.800 -0.337 0.000 1.123 32 F CA -1.011 56.809 58.000 -0.299 0.000 0.961 32 F CB 1.648 40.450 39.000 -0.331 0.000 1.383 32 F HN 0.794 nan 8.300 nan 0.000 0.483 33 H N -1.306 117.660 119.070 -0.173 0.000 3.016 33 H HA 0.780 5.337 4.556 0.002 0.000 0.362 33 H C -2.233 173.052 175.328 -0.071 0.000 1.233 33 H CA -1.241 54.591 56.048 -0.361 0.000 1.124 33 H CB 1.480 31.057 29.762 -0.308 0.000 1.850 33 H HN 0.697 nan 8.280 nan 0.000 0.549 34 V N 2.516 122.450 119.914 0.034 0.000 2.443 34 V HA 0.248 4.370 4.120 0.002 0.000 0.293 34 V C -0.543 175.630 176.094 0.132 0.000 1.021 34 V CA -0.802 61.578 62.300 0.132 0.000 0.848 34 V CB 1.249 33.182 31.823 0.184 0.000 0.998 34 V HN 0.671 nan 8.190 nan 0.000 0.424 35 N N 4.224 123.039 118.700 0.193 0.000 2.361 35 N HA 0.636 5.377 4.740 0.002 0.000 0.302 35 N C -1.044 174.522 175.510 0.094 0.000 1.074 35 N CA -0.446 52.709 53.050 0.175 0.000 0.850 35 N CB 2.703 41.336 38.487 0.243 0.000 1.228 35 N HN 0.539 nan 8.380 nan 0.000 0.491 36 L N 3.081 124.331 121.223 0.046 0.000 2.324 36 L HA 0.466 4.808 4.340 0.002 0.000 0.274 36 L C -0.598 176.307 176.870 0.059 0.000 1.012 36 L CA -0.506 54.347 54.840 0.022 0.000 0.859 36 L CB 0.659 42.672 42.059 -0.077 0.000 1.224 36 L HN 0.251 nan 8.230 nan 0.000 0.429 37 L N 1.842 123.103 121.223 0.063 0.000 2.352 37 L HA 0.397 4.738 4.340 0.002 0.000 0.269 37 L C 0.467 177.367 176.870 0.049 0.000 1.034 37 L CA -0.598 54.273 54.840 0.052 0.000 0.806 37 L CB 2.005 44.089 42.059 0.041 0.000 1.244 37 L HN 0.577 nan 8.230 nan 0.000 0.447 38 C N 1.233 120.556 119.300 0.037 0.000 2.614 38 C HA 0.588 5.050 4.460 0.002 0.000 0.299 38 C C 0.862 175.864 174.990 0.019 0.000 1.293 38 C CA -0.465 58.573 59.018 0.034 0.000 1.713 38 C CB -1.554 26.205 27.740 0.033 0.000 1.890 38 C HN 0.884 nan 8.230 nan 0.000 0.602 39 G N -0.272 108.537 108.800 0.016 0.000 2.556 39 G HA2 0.302 4.263 3.960 0.002 0.000 0.294 39 G HA3 0.302 4.263 3.960 0.002 0.000 0.294 39 G C -0.055 174.849 174.900 0.007 0.000 1.516 39 G CA -0.292 44.813 45.100 0.008 0.000 0.824 39 G HN 0.108 nan 8.290 nan 0.000 0.535 40 E N 0.014 120.217 120.200 0.005 0.000 2.158 40 E HA -0.072 4.280 4.350 0.002 0.000 0.191 40 E C 1.195 177.796 176.600 0.000 0.000 0.982 40 E CA 0.592 56.994 56.400 0.004 0.000 0.823 40 E CB 0.153 29.854 29.700 0.002 0.000 0.766 40 E HN 0.742 nan 8.360 nan 0.000 0.468 41 E N 2.981 123.178 120.200 -0.005 0.000 2.437 41 E HA -0.111 4.240 4.350 0.002 0.000 0.263 41 E C 0.125 176.717 176.600 -0.014 0.000 1.030 41 E CA -0.063 56.331 56.400 -0.009 0.000 0.934 41 E CB 0.485 30.177 29.700 -0.013 0.000 0.943 41 E HN 0.072 nan 8.360 nan 0.000 0.444 42 Q N 1.869 121.660 119.800 -0.014 0.000 2.392 42 Q HA 0.244 4.585 4.340 0.002 0.000 0.262 42 Q C 0.675 176.652 176.000 -0.039 0.000 1.003 42 Q CA 0.302 56.093 55.803 -0.019 0.000 0.888 42 Q CB 0.568 29.299 28.738 -0.013 0.000 1.260 42 Q HN 0.909 nan 8.270 nan 0.000 0.435 43 G N 1.708 110.472 108.800 -0.059 0.000 2.184 43 G HA2 -0.312 3.649 3.960 0.002 0.000 0.264 43 G HA3 -0.312 3.649 3.960 0.002 0.000 0.264 43 G C 0.227 175.061 174.900 -0.110 0.000 0.975 43 G CA 0.277 45.318 45.100 -0.098 0.000 0.642 43 G HN 0.750 nan 8.290 nan 0.000 0.536 44 S N 0.485 116.139 115.700 -0.076 0.000 2.569 44 S HA 0.359 4.830 4.470 0.002 0.000 0.274 44 S C 0.532 175.077 174.600 -0.092 0.000 1.353 44 S CA -0.160 58.001 58.200 -0.064 0.000 1.023 44 S CB 0.311 63.492 63.200 -0.031 0.000 0.876 44 S HN 0.347 nan 8.310 nan 0.000 0.540 45 D N 1.471 121.829 120.400 -0.070 0.000 2.423 45 D HA 0.390 5.031 4.640 0.002 0.000 0.238 45 D C -0.216 176.063 176.300 -0.035 0.000 1.142 45 D CA 0.482 54.440 54.000 -0.070 0.000 0.884 45 D CB 0.645 41.429 40.800 -0.028 0.000 1.199 45 D HN 0.548 nan 8.370 nan 0.000 0.438 46 A N 1.306 124.107 122.820 -0.032 0.000 2.291 46 A HA 0.585 4.906 4.320 0.002 0.000 0.311 46 A C 0.794 178.457 177.584 0.132 0.000 1.224 46 A CA -0.372 51.691 52.037 0.044 0.000 0.821 46 A CB 1.361 20.388 19.000 0.044 0.000 1.172 46 A HN 0.496 nan 8.150 nan 0.000 0.494 47 A N 2.335 125.250 122.820 0.159 0.000 2.014 47 A HA 0.369 4.690 4.320 0.002 0.000 0.218 47 A C 0.578 178.354 177.584 0.319 0.000 1.163 47 A CA 1.540 53.743 52.037 0.277 0.000 0.652 47 A CB -0.218 18.974 19.000 0.320 0.000 0.808 47 A HN 1.580 nan 8.150 nan 0.000 0.449 48 L N -2.130 119.161 121.223 0.113 0.000 2.549 48 L HA 0.576 4.917 4.340 0.002 0.000 0.259 48 L C -1.443 175.445 176.870 0.030 0.000 0.934 48 L CA -0.548 54.263 54.840 -0.049 0.000 0.865 48 L CB 1.961 43.770 42.059 -0.416 0.000 1.352 48 L HN 0.283 nan 8.230 nan 0.000 0.410 49 H N 4.339 123.359 119.070 -0.082 0.000 2.970 49 H HA 0.510 5.067 4.556 0.002 0.000 0.315 49 H C -2.066 173.168 175.328 -0.156 0.000 0.992 49 H CA -0.467 55.570 56.048 -0.020 0.000 1.363 49 H CB 1.056 30.910 29.762 0.153 0.000 1.532 49 H HN 0.544 nan 8.280 nan 0.000 0.514 50 F N 5.631 125.201 119.950 -0.633 0.000 2.385 50 F HA 0.364 4.893 4.527 0.003 0.000 0.360 50 F C -0.819 174.432 175.800 -0.914 0.000 1.122 50 F CA -0.637 56.874 58.000 -0.815 0.000 1.090 50 F CB 0.647 39.324 39.000 -0.538 0.000 1.150 50 F HN 0.692 nan 8.300 nan 0.000 0.472 51 N N 8.072 125.961 118.700 -1.351 0.000 2.716 51 N HA 0.342 5.084 4.740 0.002 0.000 0.253 51 N C -3.016 171.818 175.510 -1.128 0.000 1.170 51 N CA -1.825 50.524 53.050 -1.167 0.000 0.807 51 N CB 1.325 39.303 38.487 -0.849 0.000 1.183 51 N HN 0.201 nan 8.380 nan 0.000 0.524 52 P HA 0.129 nan 4.420 nan 0.000 0.271 52 P C -1.020 175.816 177.300 -0.773 0.000 1.220 52 P CA 0.130 62.518 63.100 -1.187 0.000 0.768 52 P CB 0.538 31.160 31.700 -1.798 0.000 0.848 53 R N 3.444 123.666 120.500 -0.464 0.000 2.352 53 R HA 0.273 4.615 4.340 0.002 0.000 0.304 53 R C 0.854 177.045 176.300 -0.182 0.000 1.104 53 R CA -0.640 55.288 56.100 -0.287 0.000 0.991 53 R CB 0.737 30.898 30.300 -0.231 0.000 1.140 53 R HN 0.374 nan 8.270 nan 0.000 0.540 54 L N 2.097 123.233 121.223 -0.144 0.000 2.156 54 L HA -0.145 4.196 4.340 0.002 0.000 0.208 54 L C 1.744 178.584 176.870 -0.050 0.000 1.095 54 L CA 1.687 56.485 54.840 -0.070 0.000 0.770 54 L CB -0.809 41.229 42.059 -0.035 0.000 0.914 54 L HN 0.621 nan 8.230 nan 0.000 0.439 55 D N -0.393 119.972 120.400 -0.058 0.000 2.084 55 D HA -0.198 4.443 4.640 0.002 0.000 0.194 55 D C 1.708 177.982 176.300 -0.043 0.000 0.990 55 D CA 1.921 55.895 54.000 -0.044 0.000 0.826 55 D CB -0.841 39.932 40.800 -0.044 0.000 0.971 55 D HN 0.341 nan 8.370 nan 0.000 0.453 56 T N -3.192 111.328 114.554 -0.058 0.000 3.144 56 T HA 0.225 4.576 4.350 0.002 0.000 0.249 56 T C 0.306 174.980 174.700 -0.044 0.000 1.089 56 T CA 0.155 62.225 62.100 -0.050 0.000 0.989 56 T CB -0.779 68.052 68.868 -0.061 0.000 0.992 56 T HN 0.155 nan 8.240 nan 0.000 0.540 57 S N 1.659 117.332 115.700 -0.044 0.000 3.436 57 S HA -0.154 4.318 4.470 0.002 0.000 0.393 57 S C -0.167 174.420 174.600 -0.022 0.000 0.914 57 S CA 0.703 58.888 58.200 -0.026 0.000 1.317 57 S CB -2.258 60.939 63.200 -0.005 0.000 0.920 57 S HN 1.084 nan 8.310 nan 0.000 0.564 58 E N -2.131 118.037 120.200 -0.053 0.000 2.388 58 E HA 0.578 4.929 4.350 0.002 0.000 0.282 58 E C -1.441 175.092 176.600 -0.112 0.000 1.026 58 E CA -1.299 55.077 56.400 -0.040 0.000 0.820 58 E CB 1.392 31.066 29.700 -0.044 0.000 1.226 58 E HN 0.100 nan 8.360 nan 0.000 0.432 59 V N 2.218 122.103 119.914 -0.048 0.000 2.357 59 V HA 0.344 4.466 4.120 0.002 0.000 0.284 59 V C -0.268 175.731 176.094 -0.159 0.000 1.018 59 V CA -0.723 61.457 62.300 -0.201 0.000 0.841 59 V CB 1.338 33.135 31.823 -0.043 0.000 0.991 59 V HN 0.571 nan 8.190 nan 0.000 0.437 60 V N 5.739 125.431 119.914 -0.370 0.000 2.472 60 V HA 0.563 4.684 4.120 0.002 0.000 0.290 60 V C -0.575 175.292 176.094 -0.378 0.000 1.037 60 V CA -0.402 61.761 62.300 -0.228 0.000 0.908 60 V CB 1.633 33.326 31.823 -0.217 0.000 0.985 60 V HN 0.662 nan 8.190 nan 0.000 0.454 61 F N 3.565 123.465 119.950 -0.083 0.000 2.532 61 F HA 0.688 5.216 4.527 0.002 0.000 0.321 61 F C 0.314 176.122 175.800 0.013 0.000 1.089 61 F CA -0.410 57.527 58.000 -0.105 0.000 0.926 61 F CB 1.971 40.936 39.000 -0.058 0.000 1.168 61 F HN 0.470 nan 8.300 nan 0.000 0.459 62 N N -0.268 118.522 118.700 0.151 0.000 3.116 62 N HA 0.512 5.253 4.740 0.002 0.000 0.244 62 N C -1.644 174.123 175.510 0.429 0.000 1.485 62 N CA -0.510 52.758 53.050 0.364 0.000 0.884 62 N CB 2.079 40.729 38.487 0.273 0.000 1.415 62 N HN 0.568 nan 8.380 nan 0.000 0.524 63 S N -0.302 115.718 115.700 0.534 0.000 2.671 63 S HA 0.685 5.156 4.470 0.002 0.000 0.299 63 S C -1.129 173.648 174.600 0.296 0.000 1.116 63 S CA -0.762 57.692 58.200 0.424 0.000 0.912 63 S CB 2.559 66.017 63.200 0.430 0.000 1.130 63 S HN 0.500 nan 8.310 nan 0.000 0.501 64 K N 0.617 121.045 120.400 0.047 0.000 2.541 64 K HA 0.398 4.719 4.320 0.002 0.000 0.250 64 K C -1.709 174.810 176.600 -0.136 0.000 0.950 64 K CA -0.097 56.048 56.287 -0.236 0.000 0.805 64 K CB 1.870 33.920 32.500 -0.749 0.000 1.166 64 K HN 0.866 nan 8.250 nan 0.000 0.430 65 E N 2.697 122.836 120.200 -0.102 0.000 2.234 65 E HA 0.125 4.476 4.350 0.002 0.000 0.266 65 E C -0.729 175.821 176.600 -0.084 0.000 0.877 65 E CA -0.388 55.977 56.400 -0.059 0.000 0.758 65 E CB 1.031 30.729 29.700 -0.002 0.000 1.170 65 E HN 0.439 nan 8.360 nan 0.000 0.415 66 Q N 1.847 121.601 119.800 -0.077 0.000 2.434 66 Q HA -0.295 4.047 4.340 0.002 0.000 0.299 66 Q C 0.677 176.615 176.000 -0.104 0.000 1.286 66 Q CA 1.361 57.120 55.803 -0.073 0.000 0.872 66 Q CB -2.038 26.674 28.738 -0.045 0.000 1.193 66 Q HN 1.107 nan 8.270 nan 0.000 0.466 67 G N -1.478 107.224 108.800 -0.164 0.000 2.253 67 G HA2 -0.345 3.616 3.960 0.002 0.000 0.251 67 G HA3 -0.345 3.616 3.960 0.002 0.000 0.251 67 G C 0.152 174.892 174.900 -0.267 0.000 0.998 67 G CA 0.553 45.529 45.100 -0.207 0.000 0.621 67 G HN 1.082 nan 8.290 nan 0.000 0.524 68 S N -0.404 115.167 115.700 -0.214 0.000 2.501 68 S HA 0.658 5.130 4.470 0.002 0.000 0.301 68 S C -0.212 174.285 174.600 -0.172 0.000 1.096 68 S CA -0.877 57.220 58.200 -0.172 0.000 1.063 68 S CB 1.476 64.650 63.200 -0.042 0.000 1.042 68 S HN 0.409 nan 8.310 nan 0.000 0.494 69 W N 1.476 122.761 121.300 -0.024 0.000 2.137 69 W HA 0.479 5.141 4.660 0.002 0.000 0.344 69 W C 1.214 177.745 176.519 0.020 0.000 1.286 69 W CA 0.150 57.484 57.345 -0.019 0.000 1.240 69 W CB 0.450 29.883 29.460 -0.045 0.000 1.141 69 W HN 1.030 nan 8.180 nan 0.000 0.579 70 G N 1.007 110.015 108.800 0.348 0.000 2.695 70 G HA2 0.306 4.267 3.960 0.002 0.000 0.213 70 G HA3 0.306 4.267 3.960 0.002 0.000 0.213 70 G C -0.931 174.099 174.900 0.218 0.000 1.406 70 G CA -1.011 44.229 45.100 0.234 0.000 1.049 70 G HN 0.476 nan 8.290 nan 0.000 0.573 71 R N 0.703 121.310 120.500 0.180 0.000 2.347 71 R HA 0.163 4.504 4.340 0.002 0.000 0.304 71 R C -0.251 176.160 176.300 0.184 0.000 1.072 71 R CA -0.009 56.178 56.100 0.146 0.000 0.980 71 R CB 0.221 30.585 30.300 0.107 0.000 0.986 71 R HN 0.503 nan 8.270 nan 0.000 0.448 72 E N 3.035 123.318 120.200 0.139 0.000 2.392 72 E HA -0.000 4.351 4.350 0.002 0.000 0.264 72 E C -0.613 176.087 176.600 0.167 0.000 1.024 72 E CA 0.419 56.903 56.400 0.140 0.000 0.903 72 E CB 1.001 30.730 29.700 0.048 0.000 0.963 72 E HN 0.519 nan 8.360 nan 0.000 0.432 73 E N 1.885 122.229 120.200 0.241 0.000 2.288 73 E HA 0.414 4.765 4.350 0.002 0.000 0.268 73 E C -0.786 175.919 176.600 0.174 0.000 0.885 73 E CA -0.706 55.823 56.400 0.215 0.000 0.767 73 E CB 1.927 31.835 29.700 0.347 0.000 1.220 73 E HN 0.221 nan 8.360 nan 0.000 0.427 74 R N 0.490 121.021 120.500 0.051 0.000 2.686 74 R HA 0.493 4.834 4.340 0.002 0.000 0.286 74 R C -0.123 176.120 176.300 -0.095 0.000 0.969 74 R CA -0.651 55.483 56.100 0.057 0.000 0.898 74 R CB 1.977 32.304 30.300 0.045 0.000 1.183 74 R HN 0.595 nan 8.270 nan 0.000 0.456 75 G N 1.734 110.558 108.800 0.040 0.000 2.528 75 G HA2 0.351 4.313 3.960 0.002 0.000 0.289 75 G HA3 0.351 4.313 3.960 0.002 0.000 0.289 75 G C -2.240 172.628 174.900 -0.054 0.000 1.192 75 G CA -1.200 43.773 45.100 -0.213 0.000 0.921 75 G HN 0.365 nan 8.290 nan 0.000 0.512 76 P HA 0.339 nan 4.420 nan 0.000 0.277 76 P C 0.720 178.136 177.300 0.193 0.000 1.354 76 P CA 0.818 63.928 63.100 0.017 0.000 0.891 76 P CB 0.398 32.082 31.700 -0.027 0.000 1.058 77 G N 2.700 111.610 108.800 0.185 0.000 2.693 77 G HA2 -0.139 3.822 3.960 0.002 0.000 0.226 77 G HA3 -0.139 3.822 3.960 0.002 0.000 0.226 77 G C -1.040 174.005 174.900 0.243 0.000 1.354 77 G CA -0.423 44.786 45.100 0.181 0.000 0.873 77 G HN 0.434 nan 8.290 nan 0.000 0.562 78 V N 1.285 121.283 119.914 0.140 0.000 2.350 78 V HA 0.509 4.630 4.120 0.002 0.000 0.285 78 V C -1.117 174.993 176.094 0.027 0.000 1.014 78 V CA -0.350 62.006 62.300 0.093 0.000 0.831 78 V CB 1.786 33.653 31.823 0.073 0.000 1.000 78 V HN 0.772 nan 8.190 nan 0.000 0.433 79 P HA 0.254 nan 4.420 nan 0.000 0.255 79 P C -0.455 176.550 177.300 -0.492 0.000 1.357 79 P CA 0.160 63.069 63.100 -0.319 0.000 0.839 79 P CB -0.119 31.283 31.700 -0.496 0.000 1.356 80 F N -0.184 119.708 119.950 -0.096 0.000 2.546 80 F HA 0.502 5.031 4.527 0.002 0.000 0.320 80 F C 0.671 176.457 175.800 -0.023 0.000 1.076 80 F CA -0.672 57.289 58.000 -0.066 0.000 0.928 80 F CB 2.019 40.948 39.000 -0.118 0.000 1.189 80 F HN -0.298 nan 8.300 nan 0.000 0.465 81 Q N 1.684 121.604 119.800 0.200 0.000 2.359 81 Q HA 0.457 4.799 4.340 0.002 0.000 0.274 81 Q C -0.945 175.124 176.000 0.115 0.000 1.074 81 Q CA -1.202 54.673 55.803 0.120 0.000 0.810 81 Q CB 3.139 31.925 28.738 0.079 0.000 1.342 81 Q HN 0.589 nan 8.270 nan 0.000 0.427 82 R N -0.116 120.429 120.500 0.074 0.000 2.590 82 R HA 0.252 4.594 4.340 0.002 0.000 0.274 82 R C 0.985 177.315 176.300 0.050 0.000 1.061 82 R CA 1.023 57.156 56.100 0.055 0.000 1.081 82 R CB 0.102 30.421 30.300 0.032 0.000 0.984 82 R HN 1.023 nan 8.270 nan 0.000 0.448 83 G N 0.893 109.718 108.800 0.042 0.000 2.184 83 G HA2 -0.248 3.713 3.960 0.002 0.000 0.264 83 G HA3 -0.248 3.713 3.960 0.002 0.000 0.264 83 G C -0.067 174.859 174.900 0.043 0.000 0.975 83 G CA 0.069 45.188 45.100 0.032 0.000 0.642 83 G HN 0.443 nan 8.290 nan 0.000 0.536 84 Q N 0.383 120.229 119.800 0.077 0.000 2.266 84 Q HA 0.571 4.912 4.340 0.002 0.000 0.261 84 Q C -2.276 173.806 176.000 0.137 0.000 0.985 84 Q CA -2.058 53.801 55.803 0.094 0.000 0.873 84 Q CB 2.483 31.286 28.738 0.108 0.000 1.306 84 Q HN 0.321 nan 8.270 nan 0.000 0.447 85 P HA 0.453 nan 4.420 nan 0.000 0.279 85 P C -1.002 176.377 177.300 0.131 0.000 1.252 85 P CA -0.328 62.785 63.100 0.022 0.000 0.811 85 P CB 0.694 32.368 31.700 -0.042 0.000 1.035 86 F N -2.332 117.641 119.950 0.040 0.000 2.686 86 F HA 0.701 5.229 4.527 0.002 0.000 0.311 86 F C -1.432 174.407 175.800 0.065 0.000 1.128 86 F CA -1.326 56.713 58.000 0.066 0.000 0.946 86 F CB 1.730 40.843 39.000 0.187 0.000 1.336 86 F HN 0.306 nan 8.300 nan 0.000 0.457 87 E N 2.066 122.432 120.200 0.277 0.000 2.241 87 E HA 0.648 4.999 4.350 0.002 0.000 0.263 87 E C -2.175 174.614 176.600 0.315 0.000 0.882 87 E CA -0.803 55.709 56.400 0.186 0.000 0.769 87 E CB 2.433 32.179 29.700 0.076 0.000 1.185 87 E HN 0.693 nan 8.360 nan 0.000 0.415 88 V N 5.517 125.648 119.914 0.361 0.000 2.555 88 V HA 0.455 4.577 4.120 0.002 0.000 0.302 88 V C -0.329 175.864 176.094 0.166 0.000 1.038 88 V CA -0.729 61.738 62.300 0.278 0.000 0.887 88 V CB 1.753 33.803 31.823 0.377 0.000 0.991 88 V HN 0.677 nan 8.190 nan 0.000 0.434 89 L N 5.284 126.575 121.223 0.114 0.000 2.333 89 L HA 0.582 4.924 4.340 0.002 0.000 0.280 89 L C -1.021 175.895 176.870 0.076 0.000 1.004 89 L CA -0.586 54.318 54.840 0.106 0.000 0.820 89 L CB 1.868 43.995 42.059 0.113 0.000 1.247 89 L HN 0.401 nan 8.230 nan 0.000 0.416 90 I N 5.224 125.840 120.570 0.078 0.000 2.354 90 I HA 0.397 4.568 4.170 0.002 0.000 0.286 90 I C -0.039 176.186 176.117 0.181 0.000 1.007 90 I CA -0.293 61.060 61.300 0.088 0.000 1.167 90 I CB 1.490 39.505 38.000 0.025 0.000 1.320 90 I HN 0.452 nan 8.210 nan 0.000 0.458 91 I N 5.163 125.863 120.570 0.218 0.000 2.354 91 I HA 0.511 4.682 4.170 0.002 0.000 0.292 91 I C 0.507 176.786 176.117 0.270 0.000 0.989 91 I CA -0.580 60.849 61.300 0.215 0.000 1.188 91 I CB 1.920 40.009 38.000 0.147 0.000 1.342 91 I HN 0.598 nan 8.210 nan 0.000 0.457 92 A N 5.127 128.100 122.820 0.255 0.000 2.289 92 A HA 0.719 5.040 4.320 0.002 0.000 0.298 92 A C 0.134 177.766 177.584 0.079 0.000 1.208 92 A CA -0.253 51.885 52.037 0.168 0.000 0.845 92 A CB 0.593 19.727 19.000 0.223 0.000 1.125 92 A HN 0.785 nan 8.150 nan 0.000 0.517 93 S N 0.879 116.592 115.700 0.022 0.000 2.841 93 S HA 0.450 4.922 4.470 0.002 0.000 0.318 93 S C 0.117 174.768 174.600 0.085 0.000 1.127 93 S CA -0.373 57.851 58.200 0.041 0.000 0.883 93 S CB 0.891 64.105 63.200 0.024 0.000 1.271 93 S HN 0.503 nan 8.310 nan 0.000 0.567 94 D N 1.004 121.443 120.400 0.065 0.000 2.224 94 D HA -0.012 4.630 4.640 0.002 0.000 0.205 94 D C 0.648 177.028 176.300 0.133 0.000 0.965 94 D CA 1.661 55.713 54.000 0.087 0.000 0.852 94 D CB -0.245 40.579 40.800 0.041 0.000 0.947 94 D HN 0.777 nan 8.370 nan 0.000 0.494 95 D N -1.010 119.413 120.400 0.037 0.000 2.407 95 D HA 0.307 4.949 4.640 0.002 0.000 0.208 95 D C 1.010 177.044 176.300 -0.443 0.000 1.083 95 D CA -0.130 53.844 54.000 -0.043 0.000 0.844 95 D CB 0.889 41.706 40.800 0.029 0.000 0.967 95 D HN 0.174 nan 8.370 nan 0.000 0.506 96 G N -0.867 107.465 108.800 -0.780 0.000 2.323 96 G HA2 0.367 4.328 3.960 0.002 0.000 0.291 96 G HA3 0.367 4.328 3.960 0.002 0.000 0.291 96 G C -1.913 172.569 174.900 -0.697 0.000 1.278 96 G CA -1.196 43.193 45.100 -1.186 0.000 0.860 96 G HN -0.004 nan 8.290 nan 0.000 0.504 97 F N 0.862 120.749 119.950 -0.104 0.000 2.427 97 F HA 0.654 5.182 4.527 0.002 0.000 0.346 97 F C 0.535 176.431 175.800 0.160 0.000 1.120 97 F CA -0.585 57.483 58.000 0.114 0.000 1.033 97 F CB 2.365 41.483 39.000 0.198 0.000 1.126 97 F HN 0.091 nan 8.300 nan 0.000 0.462 98 K N 2.322 122.921 120.400 0.331 0.000 2.234 98 K HA 0.699 5.020 4.320 0.002 0.000 0.277 98 K C -0.593 176.134 176.600 0.211 0.000 1.038 98 K CA -0.409 56.025 56.287 0.244 0.000 0.888 98 K CB 1.368 33.953 32.500 0.143 0.000 1.091 98 K HN 0.678 nan 8.250 nan 0.000 0.467 99 A N 3.072 126.022 122.820 0.215 0.000 2.260 99 A HA 0.492 4.813 4.320 0.002 0.000 0.314 99 A C -0.729 176.977 177.584 0.203 0.000 1.257 99 A CA -0.645 51.498 52.037 0.177 0.000 0.871 99 A CB 0.621 19.794 19.000 0.289 0.000 1.166 99 A HN 0.468 nan 8.150 nan 0.000 0.522 100 V N 3.595 123.588 119.914 0.132 0.000 2.448 100 V HA 0.464 4.585 4.120 0.002 0.000 0.295 100 V C -0.418 175.738 176.094 0.103 0.000 1.025 100 V CA -0.481 61.898 62.300 0.132 0.000 0.859 100 V CB 1.587 33.471 31.823 0.101 0.000 0.988 100 V HN 0.622 nan 8.190 nan 0.000 0.431 101 V N 4.586 124.550 119.914 0.084 0.000 2.444 101 V HA 0.859 4.980 4.120 0.002 0.000 0.294 101 V C 0.881 176.966 176.094 -0.015 0.000 1.022 101 V CA 0.592 62.878 62.300 -0.024 0.000 0.850 101 V CB 0.677 32.346 31.823 -0.258 0.000 0.992 101 V HN 1.255 nan 8.190 nan 0.000 0.426 102 G N 5.199 114.006 108.800 0.011 0.000 2.561 102 G HA2 -0.265 3.696 3.960 0.002 0.000 0.289 102 G HA3 -0.265 3.696 3.960 0.002 0.000 0.289 102 G C 0.162 175.082 174.900 0.032 0.000 1.169 102 G CA 0.642 45.752 45.100 0.017 0.000 0.980 102 G HN 0.669 nan 8.290 nan 0.000 0.550 103 D N 2.359 122.776 120.400 0.027 0.000 2.427 103 D HA 0.608 5.249 4.640 0.002 0.000 0.224 103 D C 0.615 176.938 176.300 0.038 0.000 1.157 103 D CA 1.175 55.194 54.000 0.031 0.000 0.828 103 D CB 0.493 41.306 40.800 0.022 0.000 0.974 103 D HN 0.950 nan 8.370 nan 0.000 0.498 104 A N 0.313 123.165 122.820 0.053 0.000 2.572 104 A HA 0.527 4.849 4.320 0.002 0.000 0.295 104 A C -0.812 176.834 177.584 0.103 0.000 1.072 104 A CA -0.858 51.220 52.037 0.068 0.000 0.691 104 A CB 1.308 20.350 19.000 0.069 0.000 1.291 104 A HN 0.005 nan 8.150 nan 0.000 0.404 105 Q N 0.801 120.655 119.800 0.090 0.000 2.286 105 Q HA 0.258 4.600 4.340 0.002 0.000 0.267 105 Q C -0.262 175.835 176.000 0.163 0.000 1.028 105 Q CA 0.341 56.208 55.803 0.107 0.000 0.901 105 Q CB 0.276 29.042 28.738 0.046 0.000 1.183 105 Q HN 0.791 nan 8.270 nan 0.000 0.392 106 Y N 3.943 124.309 120.300 0.111 0.000 2.343 106 Y HA 0.179 4.731 4.550 0.002 0.000 0.294 106 Y C -0.209 175.836 175.900 0.240 0.000 1.122 106 Y CA 1.142 59.344 58.100 0.169 0.000 1.173 106 Y CB 0.448 39.041 38.460 0.222 0.000 1.077 106 Y HN 0.873 nan 8.280 nan 0.000 0.542 107 H N -0.989 118.076 119.070 -0.009 0.000 3.068 107 H HA 0.259 4.816 4.556 0.002 0.000 0.342 107 H C -1.854 173.458 175.328 -0.026 0.000 1.284 107 H CA -1.038 54.898 56.048 -0.186 0.000 1.181 107 H CB 0.730 30.206 29.762 -0.476 0.000 1.898 107 H HN 0.177 nan 8.280 nan 0.000 0.540 108 H N 4.729 123.323 119.070 -0.792 0.000 2.638 108 H HA 0.253 4.811 4.556 0.002 0.000 0.317 108 H C -1.435 173.558 175.328 -0.558 0.000 1.006 108 H CA -0.716 55.055 56.048 -0.462 0.000 1.222 108 H CB 0.555 30.126 29.762 -0.318 0.000 1.419 108 H HN 0.382 nan 8.280 nan 0.000 0.489 109 F N 6.332 125.956 119.950 -0.544 0.000 2.371 109 F HA 0.344 4.872 4.527 0.002 0.000 0.363 109 F C -0.046 175.501 175.800 -0.422 0.000 1.122 109 F CA -0.686 57.114 58.000 -0.332 0.000 1.129 109 F CB 0.276 39.327 39.000 0.086 0.000 1.173 109 F HN 0.504 nan 8.300 nan 0.000 0.489 110 R N 4.370 124.385 120.500 -0.809 0.000 2.543 110 R HA 0.109 4.450 4.340 0.002 0.000 0.277 110 R C -0.167 175.809 176.300 -0.541 0.000 1.074 110 R CA -0.584 55.096 56.100 -0.700 0.000 1.076 110 R CB 0.269 30.267 30.300 -0.504 0.000 0.993 110 R HN 0.554 nan 8.270 nan 0.000 0.459 111 H N 3.003 121.930 119.070 -0.238 0.000 3.034 111 H HA -0.033 4.524 4.556 0.003 0.000 0.324 111 H C 0.919 176.200 175.328 -0.079 0.000 1.015 111 H CA 0.772 56.763 56.048 -0.094 0.000 1.429 111 H CB 0.673 30.376 29.762 -0.098 0.000 1.429 111 H HN 0.496 nan 8.280 nan 0.000 0.585 112 R N 1.910 122.514 120.500 0.172 0.000 2.225 112 R HA 0.293 4.634 4.340 0.002 0.000 0.194 112 R C 0.239 176.616 176.300 0.129 0.000 0.949 112 R CA 0.128 56.294 56.100 0.110 0.000 1.088 112 R CB 0.780 31.161 30.300 0.136 0.000 1.106 112 R HN 0.301 nan 8.270 nan 0.000 0.566 113 L N 1.836 123.167 121.223 0.180 0.000 2.322 113 L HA 0.500 4.841 4.340 0.002 0.000 0.269 113 L C -2.346 174.563 176.870 0.064 0.000 1.012 113 L CA -2.518 52.393 54.840 0.119 0.000 0.815 113 L CB 1.228 43.371 42.059 0.140 0.000 1.295 113 L HN -0.218 nan 8.230 nan 0.000 0.438 114 P HA 0.068 nan 4.420 nan 0.000 0.267 114 P C 0.845 178.114 177.300 -0.051 0.000 1.209 114 P CA -0.099 62.976 63.100 -0.042 0.000 0.763 114 P CB 0.705 32.394 31.700 -0.019 0.000 0.816 115 L N 2.860 123.978 121.223 -0.175 0.000 2.129 115 L HA -0.276 4.065 4.340 0.002 0.000 0.212 115 L C 1.961 178.824 176.870 -0.012 0.000 1.087 115 L CA 1.965 56.729 54.840 -0.127 0.000 0.757 115 L CB -0.516 41.374 42.059 -0.282 0.000 0.896 115 L HN 0.427 nan 8.230 nan 0.000 0.434 116 A N -0.875 121.930 122.820 -0.026 0.000 2.172 116 A HA -0.140 4.182 4.320 0.002 0.000 0.216 116 A C 2.100 179.697 177.584 0.021 0.000 1.154 116 A CA 0.791 52.829 52.037 0.003 0.000 0.701 116 A CB -0.371 18.625 19.000 -0.007 0.000 0.789 116 A HN 0.367 nan 8.150 nan 0.000 0.465 117 R N -0.474 120.044 120.500 0.029 0.000 2.297 117 R HA 0.096 4.438 4.340 0.002 0.000 0.197 117 R C -0.206 176.127 176.300 0.055 0.000 0.943 117 R CA 0.059 56.181 56.100 0.037 0.000 1.038 117 R CB -0.073 30.249 30.300 0.037 0.000 0.957 117 R HN 0.331 nan 8.270 nan 0.000 0.484 118 V N 2.597 122.558 119.914 0.078 0.000 2.450 118 V HA 0.013 4.134 4.120 0.002 0.000 0.281 118 V C 1.296 177.432 176.094 0.070 0.000 1.019 118 V CA 0.569 62.926 62.300 0.096 0.000 1.062 118 V CB 1.003 32.916 31.823 0.150 0.000 0.979 118 V HN 0.185 nan 8.190 nan 0.000 0.477 119 R N 3.114 123.648 120.500 0.057 0.000 2.435 119 R HA 0.425 4.766 4.340 0.002 0.000 0.221 119 R C -0.347 175.978 176.300 0.042 0.000 0.885 119 R CA -0.010 56.116 56.100 0.043 0.000 1.018 119 R CB 0.769 31.087 30.300 0.031 0.000 1.259 119 R HN 0.578 nan 8.270 nan 0.000 0.597 120 L N -0.053 121.200 121.223 0.049 0.000 2.465 120 L HA 0.509 4.850 4.340 0.002 0.000 0.257 120 L C -1.503 175.404 176.870 0.062 0.000 0.988 120 L CA -0.835 54.033 54.840 0.048 0.000 0.827 120 L CB 2.513 44.595 42.059 0.038 0.000 1.397 120 L HN -0.281 nan 8.230 nan 0.000 0.410 121 V N 2.769 122.726 119.914 0.072 0.000 2.513 121 V HA 0.657 4.779 4.120 0.002 0.000 0.299 121 V C -0.659 175.513 176.094 0.131 0.000 1.035 121 V CA -0.513 61.843 62.300 0.093 0.000 0.889 121 V CB 1.611 33.492 31.823 0.097 0.000 0.988 121 V HN 0.822 nan 8.190 nan 0.000 0.440 122 E N 3.308 123.597 120.200 0.148 0.000 2.275 122 E HA 0.672 5.023 4.350 0.002 0.000 0.270 122 E C -2.138 174.567 176.600 0.176 0.000 0.882 122 E CA -0.526 55.983 56.400 0.181 0.000 0.758 122 E CB 2.451 32.255 29.700 0.173 0.000 1.195 122 E HN 0.436 nan 8.360 nan 0.000 0.419 123 V N 3.484 123.490 119.914 0.153 0.000 2.444 123 V HA 0.785 4.906 4.120 0.002 0.000 0.294 123 V C 0.322 176.381 176.094 -0.059 0.000 1.022 123 V CA -0.141 62.179 62.300 0.033 0.000 0.850 123 V CB 1.228 33.053 31.823 0.004 0.000 0.992 123 V HN 0.779 nan 8.190 nan 0.000 0.426 124 G N 1.952 110.527 108.800 -0.376 0.000 2.866 124 G HA2 0.886 4.847 3.960 0.002 0.000 0.289 124 G HA3 0.886 4.847 3.960 0.002 0.000 0.289 124 G C -0.115 174.510 174.900 -0.457 0.000 1.396 124 G CA 0.086 44.968 45.100 -0.363 0.000 0.848 124 G HN 1.508 nan 8.290 nan 0.000 0.515 125 G N -0.529 108.191 108.800 -0.134 0.000 2.587 125 G HA2 -0.025 3.936 3.960 0.002 0.000 0.212 125 G HA3 -0.025 3.936 3.960 0.002 0.000 0.212 125 G C -0.942 173.956 174.900 -0.003 0.000 1.327 125 G CA 0.007 45.105 45.100 -0.004 0.000 0.898 125 G HN 0.816 nan 8.290 nan 0.000 0.551 126 D N 0.921 121.338 120.400 0.029 0.000 2.508 126 D HA 0.458 5.100 4.640 0.002 0.000 0.224 126 D C -0.012 176.216 176.300 -0.120 0.000 1.171 126 D CA 0.508 54.496 54.000 -0.021 0.000 1.006 126 D CB 1.068 41.868 40.800 0.000 0.000 1.073 126 D HN 0.714 nan 8.370 nan 0.000 0.513 127 V N 1.383 121.186 119.914 -0.185 0.000 3.012 127 V HA 0.203 4.324 4.120 0.002 0.000 0.307 127 V C -1.493 174.488 176.094 -0.190 0.000 1.166 127 V CA -0.738 61.364 62.300 -0.331 0.000 0.974 127 V CB 2.633 34.071 31.823 -0.641 0.000 1.040 127 V HN 0.149 nan 8.190 nan 0.000 0.428 128 Q N 4.785 124.484 119.800 -0.168 0.000 2.465 128 Q HA 0.365 4.706 4.340 0.002 0.000 0.237 128 Q C -0.944 174.958 176.000 -0.162 0.000 1.051 128 Q CA -0.678 55.048 55.803 -0.129 0.000 0.874 128 Q CB 1.501 30.177 28.738 -0.105 0.000 1.207 128 Q HN 0.530 nan 8.270 nan 0.000 0.508 129 L N 2.561 123.697 121.223 -0.144 0.000 2.367 129 L HA 0.021 4.362 4.340 0.002 0.000 0.275 129 L C 1.020 177.801 176.870 -0.149 0.000 1.129 129 L CA 0.818 55.558 54.840 -0.166 0.000 0.839 129 L CB 0.844 42.811 42.059 -0.152 0.000 1.133 129 L HN 0.540 nan 8.230 nan 0.000 0.453 130 D N 0.925 121.216 120.400 -0.182 0.000 2.468 130 D HA 0.103 4.745 4.640 0.002 0.000 0.243 130 D C -0.168 176.066 176.300 -0.109 0.000 0.994 130 D CA 0.884 54.801 54.000 -0.138 0.000 0.932 130 D CB 0.627 41.332 40.800 -0.158 0.000 1.078 130 D HN 0.550 nan 8.370 nan 0.000 0.473 131 S N -1.228 114.394 115.700 -0.130 0.000 2.565 131 S HA 0.611 5.083 4.470 0.002 0.000 0.269 131 S C -1.444 173.076 174.600 -0.134 0.000 1.153 131 S CA -0.966 57.172 58.200 -0.103 0.000 0.835 131 S CB 2.151 65.317 63.200 -0.058 0.000 1.122 131 S HN -0.033 nan 8.310 nan 0.000 0.462 132 V N 2.107 121.942 119.914 -0.132 0.000 2.462 132 V HA 0.562 4.683 4.120 0.002 0.000 0.288 132 V C -0.616 175.415 176.094 -0.106 0.000 1.020 132 V CA -0.519 61.698 62.300 -0.139 0.000 0.857 132 V CB 1.324 32.993 31.823 -0.257 0.000 1.013 132 V HN 0.851 nan 8.190 nan 0.000 0.431 133 R N 4.488 124.888 120.500 -0.167 0.000 2.637 133 R HA 0.710 5.051 4.340 0.002 0.000 0.291 133 R C -1.187 174.796 176.300 -0.528 0.000 0.963 133 R CA -0.721 55.164 56.100 -0.359 0.000 0.901 133 R CB 2.908 32.924 30.300 -0.473 0.000 1.160 133 R HN 0.553 nan 8.270 nan 0.000 0.457 134 I N 3.373 123.618 120.570 -0.541 0.000 2.362 134 I HA 0.341 4.512 4.170 0.002 0.000 0.289 134 I C -0.558 175.264 176.117 -0.492 0.000 0.994 134 I CA -0.400 60.665 61.300 -0.391 0.000 1.158 134 I CB 0.800 38.717 38.000 -0.137 0.000 1.315 134 I HN 0.308 nan 8.210 nan 0.000 0.451 135 F N 0.000 119.982 119.950 0.054 0.000 2.286 135 F HA 0.000 4.528 4.527 0.002 0.000 0.279 135 F CA 0.000 58.028 58.000 0.046 0.000 1.383 135 F CB 0.000 39.025 39.000 0.041 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574