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 1eer_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPRLIcDSR VLERYLLEAK EAEKITTGcA EHcSLNEKIT VPDTKVNFYA DATA SEQUENCE WKRMEVGQQA VEVWQGLALL SEAVLRGQAL LVKSSQPWEP LQLHVDKAVS DATA SEQUENCE GLRSLTTLLR ALGAQKEAIS NSDAASAAPL RTITADTFRK LFRVYSNFLR DATA SEQUENCE GKLKLYTGEA cRTGDR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 P HA 0.026 nan 4.420 nan 0.000 0.243 2 P C -2.201 175.102 177.300 0.005 0.000 1.107 2 P CA 0.173 63.274 63.100 0.001 0.000 0.848 2 P CB -0.675 31.028 31.700 0.005 0.000 0.771 3 P HA -0.155 nan 4.420 nan 0.000 0.304 3 P C 0.058 177.369 177.300 0.018 0.000 1.487 3 P CA 0.674 63.779 63.100 0.007 0.000 0.753 3 P CB -0.341 31.359 31.700 0.000 0.000 1.663 4 R N -3.850 116.662 120.500 0.020 0.000 3.777 4 R HA -0.221 4.119 4.340 0.000 0.000 0.525 4 R C 1.137 177.461 176.300 0.039 0.000 0.241 4 R CA 0.286 56.403 56.100 0.028 0.000 1.635 4 R CB -1.951 28.366 30.300 0.030 0.000 1.033 4 R HN -0.039 nan 8.270 nan 0.000 0.552 5 L N -0.271 120.980 121.223 0.047 0.000 2.539 5 L HA -0.341 3.999 4.340 0.000 0.000 0.223 5 L C 2.423 179.339 176.870 0.076 0.000 1.139 5 L CA 3.027 57.904 54.840 0.062 0.000 0.854 5 L CB -0.724 41.378 42.059 0.073 0.000 0.954 5 L HN 0.669 nan 8.230 nan 0.000 0.445 6 I N -1.733 118.884 120.570 0.079 0.000 2.928 6 I HA -0.200 3.970 4.170 0.000 0.000 0.266 6 I C 1.710 177.866 176.117 0.065 0.000 1.234 6 I CA 0.640 61.995 61.300 0.091 0.000 1.483 6 I CB 0.073 38.134 38.000 0.101 0.000 1.097 6 I HN 0.418 nan 8.210 nan 0.000 0.455 7 c N 0.789 119.415 118.600 0.044 0.000 2.539 7 c HA 0.016 4.586 4.570 0.000 0.000 0.271 7 c C 0.961 175.068 174.090 0.028 0.000 1.412 7 c CA -0.147 56.197 56.329 0.025 0.000 1.729 7 c CB -1.449 41.068 42.510 0.012 0.000 1.739 7 c HN 0.396 nan 8.230 nan 0.000 0.570 8 D N 0.237 120.661 120.400 0.040 0.000 2.428 8 D HA 0.136 4.776 4.640 0.000 0.000 0.221 8 D C 1.011 177.336 176.300 0.042 0.000 1.123 8 D CA 0.317 54.338 54.000 0.036 0.000 0.869 8 D CB 1.152 41.974 40.800 0.037 0.000 1.032 8 D HN 0.040 nan 8.370 nan 0.000 0.506 9 S N 3.534 119.253 115.700 0.032 0.000 2.390 9 S HA -0.253 4.217 4.470 0.000 0.000 0.234 9 S C 1.703 176.323 174.600 0.034 0.000 1.063 9 S CA 1.223 59.443 58.200 0.033 0.000 1.108 9 S CB 0.077 63.290 63.200 0.022 0.000 0.975 9 S HN 0.521 nan 8.310 nan 0.000 0.442 10 R N 0.777 121.290 120.500 0.022 0.000 2.127 10 R HA 0.004 4.344 4.340 0.000 0.000 0.238 10 R C 2.161 178.464 176.300 0.006 0.000 1.134 10 R CA 0.797 56.902 56.100 0.008 0.000 0.975 10 R CB -1.626 28.675 30.300 0.002 0.000 0.865 10 R HN 0.404 nan 8.270 nan 0.000 0.447 11 V N 1.069 121.003 119.914 0.035 0.000 2.307 11 V HA -0.180 3.940 4.120 0.000 0.000 0.245 11 V C 2.236 178.402 176.094 0.119 0.000 1.045 11 V CA 1.579 63.915 62.300 0.060 0.000 1.024 11 V CB -0.610 31.271 31.823 0.097 0.000 0.651 11 V HN 0.159 nan 8.190 nan 0.000 0.449 12 L N 0.574 121.888 121.223 0.152 0.000 2.093 12 L HA -0.103 4.237 4.340 0.000 0.000 0.208 12 L C 2.355 179.333 176.870 0.180 0.000 1.085 12 L CA 2.193 57.173 54.840 0.235 0.000 0.755 12 L CB -0.879 41.277 42.059 0.161 0.000 0.904 12 L HN 0.479 nan 8.230 nan 0.000 0.435 13 E N -0.427 119.817 120.200 0.074 0.000 2.160 13 E HA -0.296 4.054 4.350 0.000 0.000 0.195 13 E C 2.376 178.964 176.600 -0.021 0.000 0.991 13 E CA 1.059 57.478 56.400 0.030 0.000 0.810 13 E CB -0.209 29.497 29.700 0.010 0.000 0.742 13 E HN 0.477 nan 8.360 nan 0.000 0.466 14 R N -0.552 119.877 120.500 -0.119 0.000 2.103 14 R HA -0.216 4.124 4.340 0.000 0.000 0.242 14 R C 1.830 177.976 176.300 -0.257 0.000 1.142 14 R CA 1.987 57.930 56.100 -0.262 0.000 0.960 14 R CB -0.336 29.674 30.300 -0.483 0.000 0.858 14 R HN 0.325 nan 8.270 nan 0.000 0.439 15 Y N 0.170 120.501 120.300 0.051 0.000 2.263 15 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 15 Y C 2.120 178.021 175.900 0.001 0.000 1.130 15 Y CA 0.549 58.686 58.100 0.061 0.000 1.179 15 Y CB -0.361 38.148 38.460 0.082 0.000 0.998 15 Y HN 0.017 nan 8.280 nan 0.000 0.532 16 L N -0.349 120.944 121.223 0.116 0.000 2.083 16 L HA -0.207 4.133 4.340 0.000 0.000 0.209 16 L C 2.178 179.053 176.870 0.008 0.000 1.083 16 L CA 1.595 56.450 54.840 0.024 0.000 0.752 16 L CB -1.119 40.957 42.059 0.027 0.000 0.899 16 L HN 0.252 nan 8.230 nan 0.000 0.433 17 L N -1.459 119.772 121.223 0.014 0.000 2.156 17 L HA -0.163 4.177 4.340 0.000 0.000 0.208 17 L C 2.435 179.326 176.870 0.035 0.000 1.095 17 L CA 0.788 55.635 54.840 0.012 0.000 0.770 17 L CB -0.399 41.658 42.059 -0.004 0.000 0.914 17 L HN 0.307 nan 8.230 nan 0.000 0.439 18 E N 0.348 120.585 120.200 0.062 0.000 2.051 18 E HA -0.212 4.138 4.350 0.000 0.000 0.192 18 E C 2.318 179.020 176.600 0.170 0.000 0.991 18 E CA 1.219 57.696 56.400 0.128 0.000 0.799 18 E CB -0.071 29.746 29.700 0.195 0.000 0.748 18 E HN 0.459 nan 8.360 nan 0.000 0.449 19 A N 1.197 124.092 122.820 0.126 0.000 1.933 19 A HA -0.250 4.070 4.320 0.000 0.000 0.218 19 A C 2.011 179.637 177.584 0.071 0.000 1.175 19 A CA 1.771 53.854 52.037 0.078 0.000 0.628 19 A CB -0.406 18.329 19.000 -0.441 0.000 0.814 19 A HN 0.109 nan 8.150 nan 0.000 0.444 20 K N -0.399 120.018 120.400 0.027 0.000 2.057 20 K HA -0.224 4.096 4.320 0.000 0.000 0.207 20 K C 2.030 178.636 176.600 0.010 0.000 1.049 20 K CA 1.787 58.087 56.287 0.021 0.000 0.931 20 K CB -0.132 32.375 32.500 0.013 0.000 0.714 20 K HN 0.384 nan 8.250 nan 0.000 0.440 21 E N 0.441 120.650 120.200 0.015 0.000 2.106 21 E HA -0.113 4.237 4.350 0.000 0.000 0.192 21 E C 1.595 178.102 176.600 -0.154 0.000 0.984 21 E CA 1.460 57.855 56.400 -0.007 0.000 0.806 21 E CB -0.230 29.508 29.700 0.063 0.000 0.750 21 E HN 0.399 nan 8.360 nan 0.000 0.458 22 A N 1.321 124.025 122.820 -0.193 0.000 1.858 22 A HA -0.231 4.089 4.320 0.000 0.000 0.216 22 A C 2.238 179.566 177.584 -0.426 0.000 1.190 22 A CA 1.862 53.510 52.037 -0.650 0.000 0.617 22 A CB -0.865 17.847 19.000 -0.479 0.000 0.827 22 A HN 0.414 nan 8.150 nan 0.000 0.443 23 E N 0.512 120.677 120.200 -0.059 0.000 2.058 23 E HA -0.275 4.075 4.350 0.000 0.000 0.194 23 E C 2.067 178.674 176.600 0.013 0.000 0.997 23 E CA 1.909 58.352 56.400 0.072 0.000 0.801 23 E CB -0.357 29.413 29.700 0.117 0.000 0.746 23 E HN 0.629 nan 8.360 nan 0.000 0.450 24 K N 0.127 120.515 120.400 -0.020 0.000 2.032 24 K HA -0.142 4.178 4.320 0.000 0.000 0.209 24 K C 2.272 178.867 176.600 -0.009 0.000 1.048 24 K CA 1.501 57.784 56.287 -0.006 0.000 0.927 24 K CB -0.149 32.348 32.500 -0.006 0.000 0.712 24 K HN 0.146 nan 8.250 nan 0.000 0.441 25 I N 1.893 122.410 120.570 -0.088 0.000 2.361 25 I HA -0.179 3.991 4.170 0.000 0.000 0.251 25 I C 2.063 178.233 176.117 0.087 0.000 1.133 25 I CA 1.593 62.860 61.300 -0.056 0.000 1.413 25 I CB -1.462 36.395 38.000 -0.239 0.000 1.073 25 I HN 0.340 nan 8.210 nan 0.000 0.424 26 T N -2.018 112.568 114.554 0.052 0.000 3.160 26 T HA -0.039 4.311 4.350 0.000 0.000 0.257 26 T C 1.582 176.372 174.700 0.150 0.000 1.147 26 T CA 0.960 63.183 62.100 0.205 0.000 1.064 26 T CB -0.851 68.183 68.868 0.277 0.000 0.949 26 T HN 0.465 nan 8.240 nan 0.000 0.526 27 T N -1.399 113.223 114.554 0.112 0.000 3.055 27 T HA 0.187 4.537 4.350 0.000 0.000 0.265 27 T C 1.839 176.586 174.700 0.078 0.000 1.111 27 T CA 0.533 62.679 62.100 0.078 0.000 1.118 27 T CB -0.382 68.522 68.868 0.060 0.000 0.909 27 T HN 0.434 nan 8.240 nan 0.000 0.501 28 G N -0.525 108.366 108.800 0.151 0.000 3.523 28 G HA2 0.230 4.190 3.960 0.000 0.000 0.270 28 G HA3 0.230 4.190 3.960 0.000 0.000 0.270 28 G C 1.238 176.201 174.900 0.106 0.000 1.134 28 G CA -0.189 45.019 45.100 0.179 0.000 0.825 28 G HN 0.466 nan 8.290 nan 0.000 0.534 29 c N -0.173 118.360 118.600 -0.112 0.000 2.418 29 c HA 0.263 4.833 4.570 0.000 0.000 0.280 29 c C 2.482 176.125 174.090 -0.745 0.000 1.223 29 c CA 1.967 57.904 56.329 -0.654 0.000 1.736 29 c CB -0.555 41.740 42.510 -0.359 0.000 2.056 29 c HN 1.086 nan 8.230 nan 0.000 0.459 30 A N -1.317 121.264 122.820 -0.399 0.000 5.261 30 A HA -0.216 4.104 4.320 0.000 0.000 0.262 30 A C 0.923 178.242 177.584 -0.442 0.000 2.247 30 A CA 0.871 52.675 52.037 -0.388 0.000 0.714 30 A CB -1.667 17.065 19.000 -0.445 0.000 1.055 30 A HN 0.483 nan 8.150 nan 0.000 0.333 31 E N 0.369 120.169 120.200 -0.667 0.000 2.501 31 E HA 0.181 4.531 4.350 0.000 0.000 0.200 31 E C 0.334 176.673 176.600 -0.434 0.000 1.016 31 E CA 0.615 56.735 56.400 -0.467 0.000 0.921 31 E CB 0.044 29.526 29.700 -0.364 0.000 1.034 31 E HN 0.739 nan 8.360 nan 0.000 0.468 32 H N -1.770 117.156 119.070 -0.239 0.000 2.505 32 H HA 0.186 4.742 4.556 0.000 0.000 0.289 32 H C 0.817 176.053 175.328 -0.153 0.000 1.052 32 H CA -0.150 55.799 56.048 -0.165 0.000 1.156 32 H CB 0.105 29.785 29.762 -0.137 0.000 1.507 32 H HN 0.011 nan 8.280 nan 0.000 0.548 33 c N 0.182 118.727 118.600 -0.093 0.000 3.240 33 c HA 0.260 4.830 4.570 0.000 0.000 0.271 33 c C 0.959 175.170 174.090 0.202 0.000 1.534 33 c CA -0.505 55.874 56.329 0.083 0.000 1.796 33 c CB -0.849 41.648 42.510 -0.022 0.000 2.892 33 c HN 0.523 nan 8.230 nan 0.000 0.566 34 S N 0.291 116.050 115.700 0.099 0.000 2.562 34 S HA 0.355 4.825 4.470 0.000 0.000 0.281 34 S C 0.809 175.452 174.600 0.071 0.000 1.333 34 S CA -0.102 58.126 58.200 0.047 0.000 1.052 34 S CB 0.393 63.599 63.200 0.009 0.000 0.884 34 S HN 0.549 nan 8.310 nan 0.000 0.506 35 L N 3.514 124.692 121.223 -0.075 0.000 2.567 35 L HA 0.237 4.577 4.340 0.000 0.000 0.225 35 L C 0.669 177.498 176.870 -0.069 0.000 1.119 35 L CA 0.150 54.890 54.840 -0.167 0.000 0.871 35 L CB -0.704 41.142 42.059 -0.355 0.000 1.036 35 L HN 0.827 nan 8.230 nan 0.000 0.459 36 N N 1.229 119.906 118.700 -0.040 0.000 2.740 36 N HA -0.239 4.501 4.740 0.000 0.000 0.248 36 N C -0.293 175.192 175.510 -0.040 0.000 1.062 36 N CA 0.981 54.016 53.050 -0.025 0.000 0.704 36 N CB -0.668 37.821 38.487 0.003 0.000 0.968 36 N HN 0.703 nan 8.380 nan 0.000 0.547 37 E N -1.805 118.357 120.200 -0.062 0.000 2.338 37 E HA 0.087 4.437 4.350 0.000 0.000 0.277 37 E C -1.792 174.756 176.600 -0.086 0.000 1.213 37 E CA -1.019 55.343 56.400 -0.064 0.000 0.946 37 E CB 0.475 30.139 29.700 -0.060 0.000 1.223 37 E HN 0.033 nan 8.360 nan 0.000 0.412 38 K N 2.256 122.611 120.400 -0.075 0.000 2.263 38 K HA 0.455 4.775 4.320 0.000 0.000 0.282 38 K C -0.382 176.162 176.600 -0.094 0.000 1.089 38 K CA -0.047 56.191 56.287 -0.082 0.000 0.907 38 K CB 0.590 33.052 32.500 -0.062 0.000 1.148 38 K HN 0.289 nan 8.250 nan 0.000 0.470 39 I N 3.079 123.576 120.570 -0.123 0.000 2.325 39 I HA 0.071 4.241 4.170 0.000 0.000 0.291 39 I C 0.142 176.189 176.117 -0.116 0.000 1.019 39 I CA -0.581 60.640 61.300 -0.132 0.000 1.302 39 I CB 1.244 39.133 38.000 -0.185 0.000 1.401 39 I HN 0.561 nan 8.210 nan 0.000 0.485 40 T N 6.588 121.084 114.554 -0.097 0.000 2.928 40 T HA 0.295 4.645 4.350 0.000 0.000 0.305 40 T C 0.161 174.801 174.700 -0.099 0.000 1.035 40 T CA -0.320 61.730 62.100 -0.084 0.000 1.145 40 T CB 0.771 69.597 68.868 -0.071 0.000 0.963 40 T HN 0.489 nan 8.240 nan 0.000 0.545 41 V N 1.320 121.183 119.914 -0.085 0.000 3.102 41 V HA 0.832 4.952 4.120 0.000 0.000 0.312 41 V C -2.726 173.328 176.094 -0.066 0.000 1.135 41 V CA -2.817 59.426 62.300 -0.095 0.000 1.022 41 V CB 1.777 33.549 31.823 -0.086 0.000 1.056 41 V HN 0.571 nan 8.190 nan 0.000 0.436 42 P HA 0.302 nan 4.420 nan 0.000 0.279 42 P C -1.241 176.102 177.300 0.072 0.000 1.276 42 P CA 0.019 63.115 63.100 -0.007 0.000 0.801 42 P CB 0.632 32.299 31.700 -0.054 0.000 1.127 43 D N -0.583 119.884 120.400 0.112 0.000 2.225 43 D HA 0.144 4.784 4.640 0.000 0.000 0.248 43 D C 0.795 177.186 176.300 0.152 0.000 1.096 43 D CA -0.060 53.999 54.000 0.098 0.000 0.863 43 D CB 0.765 41.605 40.800 0.067 0.000 1.156 43 D HN 0.320 nan 8.370 nan 0.000 0.450 44 T N -0.114 114.506 114.554 0.110 0.000 3.054 44 T HA 0.076 4.427 4.350 0.000 0.000 0.255 44 T C 0.840 175.504 174.700 -0.060 0.000 1.035 44 T CA -0.343 61.798 62.100 0.068 0.000 0.941 44 T CB -0.120 68.817 68.868 0.114 0.000 1.026 44 T HN 0.449 nan 8.240 nan 0.000 0.533 45 K N 1.375 121.752 120.400 -0.039 0.000 2.382 45 K HA 0.447 4.768 4.320 0.000 0.000 0.275 45 K C -1.058 175.452 176.600 -0.149 0.000 1.009 45 K CA -0.550 55.690 56.287 -0.078 0.000 0.970 45 K CB 0.986 33.468 32.500 -0.030 0.000 0.934 45 K HN 0.021 nan 8.250 nan 0.000 0.479 46 V N 3.089 122.856 119.914 -0.245 0.000 2.443 46 V HA 0.126 4.246 4.120 0.000 0.000 0.293 46 V C -0.648 175.253 176.094 -0.322 0.000 1.021 46 V CA -0.966 61.092 62.300 -0.404 0.000 0.848 46 V CB 1.449 32.739 31.823 -0.888 0.000 0.998 46 V HN 0.933 nan 8.190 nan 0.000 0.424 47 N N 4.070 122.698 118.700 -0.120 0.000 2.469 47 N HA 0.205 4.945 4.740 0.000 0.000 0.239 47 N C 0.685 176.237 175.510 0.070 0.000 1.053 47 N CA -0.210 52.855 53.050 0.025 0.000 0.937 47 N CB 0.705 39.258 38.487 0.108 0.000 1.163 47 N HN 0.529 nan 8.380 nan 0.000 0.509 48 F N 2.602 122.624 119.950 0.120 0.000 2.202 48 F HA -0.210 4.317 4.527 0.000 0.000 0.301 48 F C 1.868 177.793 175.800 0.209 0.000 1.082 48 F CA 1.133 59.225 58.000 0.153 0.000 1.313 48 F CB -0.427 38.622 39.000 0.082 0.000 1.024 48 F HN 0.626 nan 8.300 nan 0.000 0.495 49 Y N 0.326 120.785 120.300 0.264 0.000 2.133 49 Y HA -0.144 4.406 4.550 0.000 0.000 0.287 49 Y C 2.321 178.313 175.900 0.153 0.000 1.134 49 Y CA 1.399 59.606 58.100 0.179 0.000 1.133 49 Y CB -0.766 37.767 38.460 0.121 0.000 0.987 49 Y HN -0.046 nan 8.280 nan 0.000 0.502 50 A N 0.647 123.520 122.820 0.089 0.000 1.929 50 A HA -0.170 4.150 4.320 0.000 0.000 0.216 50 A C 2.267 179.863 177.584 0.019 0.000 1.176 50 A CA 1.133 53.166 52.037 -0.008 0.000 0.628 50 A CB -1.652 17.411 19.000 0.105 0.000 0.816 50 A HN 0.847 nan 8.150 nan 0.000 0.444 51 W N 2.165 123.417 121.300 -0.080 0.000 2.318 51 W HA -0.262 4.398 4.660 0.000 0.000 0.313 51 W C 1.920 178.407 176.519 -0.052 0.000 1.221 51 W CA 2.496 59.788 57.345 -0.087 0.000 1.266 51 W CB -0.128 29.231 29.460 -0.170 0.000 1.150 51 W HN 0.492 nan 8.180 nan 0.000 0.496 52 K N 0.383 120.861 120.400 0.130 0.000 2.486 52 K HA -0.040 4.280 4.320 0.000 0.000 0.194 52 K C 1.791 178.326 176.600 -0.108 0.000 1.033 52 K CA 0.918 57.218 56.287 0.021 0.000 1.004 52 K CB -0.296 32.297 32.500 0.155 0.000 0.798 52 K HN 0.133 nan 8.250 nan 0.000 0.495 53 R N 0.840 121.241 120.500 -0.166 0.000 2.265 53 R HA 0.205 4.545 4.340 0.000 0.000 0.194 53 R C 0.789 176.992 176.300 -0.162 0.000 0.931 53 R CA -0.009 55.981 56.100 -0.184 0.000 1.032 53 R CB -0.010 30.127 30.300 -0.272 0.000 0.980 53 R HN 0.338 nan 8.270 nan 0.000 0.497 54 M N 0.502 119.987 119.600 -0.193 0.000 2.255 54 M HA 0.243 4.723 4.480 0.000 0.000 0.336 54 M C 0.030 176.213 176.300 -0.195 0.000 1.135 54 M CA -0.184 55.007 55.300 -0.182 0.000 1.145 54 M CB 0.737 33.219 32.600 -0.197 0.000 1.473 54 M HN -0.190 nan 8.290 nan 0.000 0.462 55 E N 1.227 121.341 120.200 -0.143 0.000 2.608 55 E HA -0.042 4.308 4.350 0.000 0.000 0.259 55 E C 0.613 177.115 176.600 -0.164 0.000 0.951 55 E CA -0.220 56.106 56.400 -0.123 0.000 0.945 55 E CB 0.804 30.450 29.700 -0.089 0.000 0.916 55 E HN 0.710 nan 8.360 nan 0.000 0.477 56 V N 4.814 124.643 119.914 -0.141 0.000 2.392 56 V HA -0.262 3.858 4.120 0.000 0.000 0.249 56 V C 2.137 178.172 176.094 -0.098 0.000 1.059 56 V CA 2.184 64.399 62.300 -0.143 0.000 1.051 56 V CB -0.801 30.976 31.823 -0.076 0.000 0.658 56 V HN 0.929 nan 8.190 nan 0.000 0.455 57 G N -0.590 108.169 108.800 -0.069 0.000 2.450 57 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 57 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 57 G C 1.503 176.352 174.900 -0.085 0.000 1.130 57 G CA 1.053 46.124 45.100 -0.049 0.000 0.760 57 G HN 0.529 nan 8.290 nan 0.000 0.557 58 Q N 0.395 120.122 119.800 -0.122 0.000 2.291 58 Q HA -0.024 4.316 4.340 0.000 0.000 0.205 58 Q C 2.494 178.383 176.000 -0.184 0.000 0.970 58 Q CA 1.408 57.132 55.803 -0.133 0.000 0.876 58 Q CB -0.302 28.352 28.738 -0.140 0.000 0.935 58 Q HN 0.662 nan 8.270 nan 0.000 0.455 59 Q N -0.661 118.977 119.800 -0.270 0.000 2.084 59 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 59 Q C 2.072 177.923 176.000 -0.248 0.000 0.978 59 Q CA 1.376 56.989 55.803 -0.317 0.000 0.844 59 Q CB -0.319 28.252 28.738 -0.278 0.000 0.898 59 Q HN 0.499 nan 8.270 nan 0.000 0.426 60 A N 0.747 123.377 122.820 -0.317 0.000 1.865 60 A HA -0.185 4.135 4.320 0.000 0.000 0.217 60 A C 2.406 179.871 177.584 -0.198 0.000 1.191 60 A CA 1.707 53.441 52.037 -0.506 0.000 0.623 60 A CB -0.992 17.872 19.000 -0.226 0.000 0.826 60 A HN 0.210 nan 8.150 nan 0.000 0.444 61 V N -0.016 119.846 119.914 -0.086 0.000 2.231 61 V HA -0.341 3.779 4.120 0.000 0.000 0.248 61 V C 2.470 178.602 176.094 0.063 0.000 1.054 61 V CA 2.510 64.818 62.300 0.014 0.000 1.015 61 V CB -1.003 30.819 31.823 -0.001 0.000 0.638 61 V HN 0.651 nan 8.190 nan 0.000 0.444 62 E N -0.301 119.923 120.200 0.039 0.000 2.049 62 E HA -0.214 4.136 4.350 0.000 0.000 0.198 62 E C 2.238 178.943 176.600 0.176 0.000 1.007 62 E CA 1.903 58.368 56.400 0.108 0.000 0.809 62 E CB -0.263 29.521 29.700 0.139 0.000 0.749 62 E HN 0.453 nan 8.360 nan 0.000 0.450 63 V N 0.940 120.925 119.914 0.119 0.000 2.295 63 V HA -0.245 3.875 4.120 0.000 0.000 0.246 63 V C 1.971 178.237 176.094 0.286 0.000 1.049 63 V CA 1.718 64.145 62.300 0.210 0.000 1.024 63 V CB -0.687 31.152 31.823 0.027 0.000 0.648 63 V HN 0.540 nan 8.190 nan 0.000 0.447 64 W N 0.771 122.067 121.300 -0.007 0.000 2.354 64 W HA -0.225 4.435 4.660 -0.000 0.000 0.315 64 W C 2.403 178.938 176.519 0.025 0.000 1.206 64 W CA 2.106 59.453 57.345 0.003 0.000 1.290 64 W CB -0.195 29.235 29.460 -0.050 0.000 1.152 64 W HN 0.326 nan 8.180 nan 0.000 0.489 65 Q N -0.400 119.428 119.800 0.046 0.000 2.079 65 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 65 Q C 2.530 178.465 176.000 -0.109 0.000 0.974 65 Q CA 1.622 57.386 55.803 -0.065 0.000 0.840 65 Q CB -0.897 27.872 28.738 0.051 0.000 0.898 65 Q HN 0.347 nan 8.270 nan 0.000 0.430 66 G N 1.181 110.002 108.800 0.035 0.000 2.440 66 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 66 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 66 G C 1.376 176.000 174.900 -0.461 0.000 1.154 66 G CA 0.649 45.737 45.100 -0.020 0.000 0.767 66 G HN 0.219 nan 8.290 nan 0.000 0.552 67 L N 1.184 122.179 121.223 -0.379 0.000 2.083 67 L HA 0.150 4.490 4.340 0.000 0.000 0.209 67 L C 3.121 179.724 176.870 -0.445 0.000 1.083 67 L CA 1.959 56.508 54.840 -0.484 0.000 0.752 67 L CB -0.558 41.361 42.059 -0.232 0.000 0.899 67 L HN 0.247 nan 8.230 nan 0.000 0.433 68 A N -0.737 121.799 122.820 -0.474 0.000 1.877 68 A HA -0.210 4.110 4.320 0.000 0.000 0.216 68 A C 2.186 179.599 177.584 -0.286 0.000 1.186 68 A CA 1.902 53.691 52.037 -0.412 0.000 0.620 68 A CB -1.025 17.718 19.000 -0.429 0.000 0.822 68 A HN 0.450 nan 8.150 nan 0.000 0.443 69 L N -0.381 120.686 121.223 -0.261 0.000 2.046 69 L HA -0.072 4.268 4.340 0.000 0.000 0.208 69 L C 2.167 178.897 176.870 -0.232 0.000 1.077 69 L CA 1.615 56.331 54.840 -0.206 0.000 0.747 69 L CB -0.744 41.213 42.059 -0.170 0.000 0.896 69 L HN 0.413 nan 8.230 nan 0.000 0.432 70 L N -1.093 119.940 121.223 -0.316 0.000 2.012 70 L HA -0.240 4.100 4.340 0.000 0.000 0.210 70 L C 2.478 179.203 176.870 -0.241 0.000 1.073 70 L CA 1.714 56.368 54.840 -0.310 0.000 0.748 70 L CB -0.355 41.437 42.059 -0.444 0.000 0.891 70 L HN 0.341 nan 8.230 nan 0.000 0.431 71 S N -0.296 115.263 115.700 -0.235 0.000 2.370 71 S HA -0.234 4.237 4.470 0.000 0.000 0.226 71 S C 1.650 176.154 174.600 -0.161 0.000 1.033 71 S CA 1.604 59.692 58.200 -0.186 0.000 1.011 71 S CB -0.245 62.844 63.200 -0.184 0.000 0.852 71 S HN 0.497 nan 8.310 nan 0.000 0.457 72 E N 1.268 121.372 120.200 -0.160 0.000 2.106 72 E HA -0.063 4.287 4.350 0.000 0.000 0.192 72 E C 2.355 178.874 176.600 -0.136 0.000 0.984 72 E CA 0.929 57.251 56.400 -0.130 0.000 0.806 72 E CB -0.254 29.374 29.700 -0.121 0.000 0.750 72 E HN 0.519 nan 8.360 nan 0.000 0.458 73 A N 1.048 123.770 122.820 -0.163 0.000 1.877 73 A HA -0.141 4.179 4.320 0.000 0.000 0.216 73 A C 2.522 179.989 177.584 -0.195 0.000 1.186 73 A CA 1.237 53.167 52.037 -0.178 0.000 0.620 73 A CB -0.646 18.238 19.000 -0.195 0.000 0.822 73 A HN 0.117 nan 8.150 nan 0.000 0.443 74 V N 0.132 119.923 119.914 -0.205 0.000 2.358 74 V HA -0.240 3.881 4.120 0.000 0.000 0.246 74 V C 2.550 178.573 176.094 -0.118 0.000 1.047 74 V CA 1.814 63.992 62.300 -0.204 0.000 1.035 74 V CB -0.919 30.758 31.823 -0.244 0.000 0.658 74 V HN 0.541 nan 8.190 nan 0.000 0.452 75 L N -0.642 120.519 121.223 -0.104 0.000 2.012 75 L HA -0.176 4.164 4.340 0.000 0.000 0.210 75 L C 2.881 179.721 176.870 -0.050 0.000 1.073 75 L CA 1.558 56.359 54.840 -0.064 0.000 0.748 75 L CB -0.639 41.381 42.059 -0.066 0.000 0.891 75 L HN 0.201 nan 8.230 nan 0.000 0.431 76 R N 0.267 120.722 120.500 -0.074 0.000 2.091 76 R HA -0.133 4.207 4.340 0.000 0.000 0.238 76 R C 2.206 178.474 176.300 -0.054 0.000 1.136 76 R CA 1.574 57.633 56.100 -0.068 0.000 0.959 76 R CB -0.878 29.366 30.300 -0.094 0.000 0.856 76 R HN 0.465 nan 8.270 nan 0.000 0.437 77 G N 0.383 109.133 108.800 -0.083 0.000 2.422 77 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 77 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 77 G C 1.359 176.364 174.900 0.175 0.000 1.146 77 G CA 0.605 45.687 45.100 -0.030 0.000 0.769 77 G HN 0.420 nan 8.290 nan 0.000 0.547 78 Q N 0.146 120.005 119.800 0.097 0.000 2.050 78 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 78 Q C 2.766 178.814 176.000 0.079 0.000 0.980 78 Q CA 1.549 57.411 55.803 0.098 0.000 0.840 78 Q CB -0.297 28.468 28.738 0.045 0.000 0.898 78 Q HN 0.398 nan 8.270 nan 0.000 0.424 79 A N 0.602 123.450 122.820 0.047 0.000 1.968 79 A HA -0.081 4.239 4.320 0.000 0.000 0.217 79 A C 2.024 179.640 177.584 0.052 0.000 1.169 79 A CA 0.729 52.788 52.037 0.035 0.000 0.638 79 A CB -0.520 18.488 19.000 0.012 0.000 0.812 79 A HN 0.454 nan 8.150 nan 0.000 0.446 80 L N -1.183 120.081 121.223 0.068 0.000 2.141 80 L HA -0.129 4.211 4.340 0.000 0.000 0.209 80 L C 2.425 179.377 176.870 0.138 0.000 1.094 80 L CA 0.713 55.603 54.840 0.083 0.000 0.763 80 L CB -0.211 41.886 42.059 0.064 0.000 0.908 80 L HN 0.406 nan 8.230 nan 0.000 0.437 81 L N -1.268 120.065 121.223 0.183 0.000 2.179 81 L HA -0.087 4.253 4.340 0.000 0.000 0.208 81 L C 2.247 179.166 176.870 0.080 0.000 1.096 81 L CA 1.162 56.096 54.840 0.155 0.000 0.779 81 L CB -0.211 41.930 42.059 0.136 0.000 0.922 81 L HN -0.056 nan 8.230 nan 0.000 0.443 82 V N -0.211 119.742 119.914 0.065 0.000 2.594 82 V HA -0.149 3.971 4.120 0.000 0.000 0.253 82 V C 1.062 177.178 176.094 0.037 0.000 1.069 82 V CA 0.995 63.319 62.300 0.040 0.000 1.082 82 V CB -0.423 31.419 31.823 0.031 0.000 0.680 82 V HN 0.260 nan 8.190 nan 0.000 0.469 83 K N 0.756 121.183 120.400 0.046 0.000 2.174 83 K HA 0.510 4.830 4.320 0.000 0.000 0.275 83 K C 0.098 176.727 176.600 0.047 0.000 1.015 83 K CA 0.520 56.831 56.287 0.040 0.000 0.933 83 K CB 1.240 33.762 32.500 0.037 0.000 1.025 83 K HN 0.316 nan 8.250 nan 0.000 0.463 84 S N 0.260 115.983 115.700 0.038 0.000 3.883 84 S HA -0.172 4.298 4.470 0.000 0.000 0.706 84 S C 0.122 174.745 174.600 0.040 0.000 1.196 84 S CA 0.456 58.680 58.200 0.041 0.000 1.261 84 S CB -0.818 62.415 63.200 0.055 0.000 0.459 84 S HN 0.882 nan 8.310 nan 0.000 0.760 85 S N 1.485 117.209 115.700 0.039 0.000 2.588 85 S HA 0.322 4.792 4.470 0.000 0.000 0.245 85 S C 0.329 174.958 174.600 0.048 0.000 1.021 85 S CA -0.459 57.762 58.200 0.035 0.000 1.006 85 S CB 0.335 63.551 63.200 0.026 0.000 0.830 85 S HN 0.613 nan 8.310 nan 0.000 0.468 86 Q N 2.949 122.787 119.800 0.064 0.000 2.624 86 Q HA 0.216 4.556 4.340 0.000 0.000 0.256 86 Q C -1.493 174.567 176.000 0.101 0.000 1.119 86 Q CA -0.613 55.243 55.803 0.089 0.000 0.995 86 Q CB -0.278 28.526 28.738 0.109 0.000 1.318 86 Q HN 0.357 nan 8.270 nan 0.000 0.534 87 P HA -0.135 nan 4.420 nan 0.000 0.321 87 P C -0.278 177.175 177.300 0.255 0.000 1.338 87 P CA -0.432 62.769 63.100 0.167 0.000 0.764 87 P CB 0.165 31.985 31.700 0.200 0.000 1.641 88 W N -0.150 121.121 121.300 -0.049 0.000 3.860 88 W HA -0.186 4.474 4.660 0.000 0.000 0.436 88 W C 1.083 177.564 176.519 -0.063 0.000 1.817 88 W CA 0.490 57.809 57.345 -0.044 0.000 0.602 88 W CB -0.601 28.860 29.460 0.001 0.000 2.873 88 W HN 0.564 nan 8.180 nan 0.000 0.675 89 E N 2.899 122.957 120.200 -0.235 0.000 2.204 89 E HA -0.140 4.210 4.350 0.000 0.000 0.194 89 E C -0.420 176.000 176.600 -0.300 0.000 0.989 89 E CA 1.779 58.038 56.400 -0.234 0.000 0.824 89 E CB -0.418 29.145 29.700 -0.229 0.000 0.756 89 E HN 0.265 nan 8.360 nan 0.000 0.477 90 P HA -0.091 nan 4.420 nan 0.000 0.219 90 P C 1.167 178.403 177.300 -0.108 0.000 1.150 90 P CA 0.779 63.669 63.100 -0.349 0.000 0.814 90 P CB 0.001 31.398 31.700 -0.505 0.000 0.787 91 L N -0.754 120.413 121.223 -0.094 0.000 2.021 91 L HA -0.308 4.032 4.340 0.000 0.000 0.215 91 L C 2.715 179.589 176.870 0.006 0.000 1.074 91 L CA 1.677 56.526 54.840 0.015 0.000 0.760 91 L CB -0.936 41.030 42.059 -0.155 0.000 0.889 91 L HN 0.022 nan 8.230 nan 0.000 0.433 92 Q N 0.477 120.240 119.800 -0.061 0.000 1.998 92 Q HA -0.247 4.093 4.340 0.000 0.000 0.209 92 Q C 2.153 178.129 176.000 -0.039 0.000 1.002 92 Q CA 2.456 58.232 55.803 -0.044 0.000 0.858 92 Q CB -0.560 28.140 28.738 -0.062 0.000 0.932 92 Q HN 0.627 nan 8.270 nan 0.000 0.416 93 L N -2.207 118.939 121.223 -0.129 0.000 2.083 93 L HA -0.143 4.197 4.340 0.000 0.000 0.209 93 L C 2.302 179.079 176.870 -0.156 0.000 1.083 93 L CA 1.770 56.505 54.840 -0.174 0.000 0.752 93 L CB -1.146 40.744 42.059 -0.282 0.000 0.899 93 L HN 0.245 nan 8.230 nan 0.000 0.433 94 H N 0.495 119.536 119.070 -0.048 0.000 2.387 94 H HA -0.034 4.522 4.556 0.000 0.000 0.299 94 H C 2.584 178.009 175.328 0.162 0.000 1.090 94 H CA 1.777 57.782 56.048 -0.073 0.000 1.332 94 H CB -0.074 29.425 29.762 -0.438 0.000 1.386 94 H HN 0.289 nan 8.280 nan 0.000 0.516 95 V N 1.205 121.338 119.914 0.365 0.000 2.379 95 V HA -0.173 3.947 4.120 0.000 0.000 0.245 95 V C 1.956 178.136 176.094 0.144 0.000 1.044 95 V CA 1.684 64.182 62.300 0.330 0.000 1.036 95 V CB -0.239 31.733 31.823 0.249 0.000 0.664 95 V HN 0.298 nan 8.190 nan 0.000 0.453 96 D N 0.170 120.625 120.400 0.091 0.000 2.144 96 D HA -0.129 4.511 4.640 0.000 0.000 0.200 96 D C 2.248 178.588 176.300 0.066 0.000 0.978 96 D CA 1.115 55.146 54.000 0.052 0.000 0.833 96 D CB -0.109 40.703 40.800 0.020 0.000 0.961 96 D HN 0.417 nan 8.370 nan 0.000 0.470 97 K N 0.577 121.029 120.400 0.087 0.000 2.103 97 K HA 0.035 4.355 4.320 0.000 0.000 0.204 97 K C 2.096 178.799 176.600 0.172 0.000 1.052 97 K CA 0.982 57.347 56.287 0.131 0.000 0.945 97 K CB 0.017 32.600 32.500 0.139 0.000 0.722 97 K HN -0.003 nan 8.250 nan 0.000 0.443 98 A N 0.957 123.853 122.820 0.127 0.000 1.873 98 A HA -0.117 4.203 4.320 0.000 0.000 0.215 98 A C 2.368 179.919 177.584 -0.054 0.000 1.186 98 A CA 1.382 53.383 52.037 -0.061 0.000 0.616 98 A CB -0.717 18.109 19.000 -0.291 0.000 0.823 98 A HN 0.056 nan 8.150 nan 0.000 0.442 99 V N -0.223 119.678 119.914 -0.022 0.000 2.343 99 V HA -0.220 3.900 4.120 0.000 0.000 0.247 99 V C 2.860 178.960 176.094 0.010 0.000 1.051 99 V CA 2.379 64.665 62.300 -0.023 0.000 1.036 99 V CB -0.760 31.059 31.823 -0.006 0.000 0.654 99 V HN 0.693 nan 8.190 nan 0.000 0.451 100 S N 0.343 116.074 115.700 0.051 0.000 2.355 100 S HA -0.102 4.368 4.470 0.000 0.000 0.222 100 S C 2.089 176.748 174.600 0.098 0.000 1.031 100 S CA 1.771 60.018 58.200 0.077 0.000 0.993 100 S CB -0.596 62.665 63.200 0.103 0.000 0.859 100 S HN 0.601 nan 8.310 nan 0.000 0.453 101 G N 1.559 110.455 108.800 0.160 0.000 2.421 101 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 101 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 101 G C 1.478 176.315 174.900 -0.106 0.000 1.171 101 G CA 0.824 45.999 45.100 0.124 0.000 0.775 101 G HN 0.508 nan 8.290 nan 0.000 0.543 102 L N -0.175 121.055 121.223 0.011 0.000 2.131 102 L HA -0.054 4.286 4.340 0.000 0.000 0.210 102 L C 2.965 179.792 176.870 -0.073 0.000 1.092 102 L CA 1.104 55.929 54.840 -0.025 0.000 0.759 102 L CB -0.288 41.750 42.059 -0.036 0.000 0.903 102 L HN 0.211 nan 8.230 nan 0.000 0.435 103 R N -0.458 120.011 120.500 -0.051 0.000 2.075 103 R HA -0.138 4.202 4.340 0.000 0.000 0.232 103 R C 2.386 178.666 176.300 -0.033 0.000 1.126 103 R CA 1.732 57.812 56.100 -0.033 0.000 0.963 103 R CB -0.019 30.278 30.300 -0.006 0.000 0.858 103 R HN 0.243 nan 8.270 nan 0.000 0.435 104 S N 1.008 116.665 115.700 -0.070 0.000 2.355 104 S HA -0.074 4.396 4.470 0.000 0.000 0.222 104 S C 1.916 176.446 174.600 -0.116 0.000 1.031 104 S CA 1.024 59.179 58.200 -0.076 0.000 0.993 104 S CB -0.167 62.984 63.200 -0.082 0.000 0.859 104 S HN 0.262 nan 8.310 nan 0.000 0.453 105 L N 1.169 122.249 121.223 -0.239 0.000 2.042 105 L HA -0.140 4.200 4.340 0.000 0.000 0.210 105 L C 2.675 179.563 176.870 0.029 0.000 1.076 105 L CA 1.204 55.964 54.840 -0.133 0.000 0.749 105 L CB -1.234 40.736 42.059 -0.149 0.000 0.893 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 T N -1.262 113.299 114.554 0.011 0.000 2.720 106 T HA -0.189 4.161 4.350 0.000 0.000 0.268 106 T C 1.905 176.748 174.700 0.239 0.000 1.037 106 T CA 1.978 64.126 62.100 0.079 0.000 1.144 106 T CB -0.284 68.562 68.868 -0.037 0.000 0.864 106 T HN 0.355 nan 8.240 nan 0.000 0.444 107 T N 2.086 116.724 114.554 0.140 0.000 2.777 107 T HA 0.020 4.370 4.350 0.000 0.000 0.266 107 T C 1.865 176.649 174.700 0.140 0.000 1.040 107 T CA 0.553 62.737 62.100 0.140 0.000 1.141 107 T CB -0.354 68.567 68.868 0.088 0.000 0.868 107 T HN 0.041 nan 8.240 nan 0.000 0.444 108 L N 0.698 121.993 121.223 0.120 0.000 2.042 108 L HA 0.004 4.344 4.340 0.000 0.000 0.210 108 L C 2.204 179.170 176.870 0.160 0.000 1.076 108 L CA 1.342 56.254 54.840 0.120 0.000 0.749 108 L CB -1.112 41.007 42.059 0.100 0.000 0.893 108 L HN 0.195 nan 8.230 nan 0.000 0.432 109 L N -0.612 120.753 121.223 0.237 0.000 2.046 109 L HA -0.174 4.166 4.340 0.000 0.000 0.208 109 L C 2.772 179.770 176.870 0.214 0.000 1.077 109 L CA 1.608 56.638 54.840 0.317 0.000 0.747 109 L CB -0.818 41.543 42.059 0.505 0.000 0.896 109 L HN 0.297 nan 8.230 nan 0.000 0.432 110 R N -0.455 120.149 120.500 0.174 0.000 2.083 110 R HA -0.193 4.147 4.340 0.000 0.000 0.237 110 R C 2.112 178.394 176.300 -0.030 0.000 1.137 110 R CA 1.622 57.675 56.100 -0.078 0.000 0.951 110 R CB -0.340 29.946 30.300 -0.023 0.000 0.851 110 R HN 0.339 nan 8.270 nan 0.000 0.434 111 A N 1.190 124.032 122.820 0.037 0.000 2.024 111 A HA -0.125 4.195 4.320 0.000 0.000 0.220 111 A C 2.151 179.753 177.584 0.030 0.000 1.164 111 A CA 1.046 53.101 52.037 0.030 0.000 0.643 111 A CB -0.508 18.521 19.000 0.048 0.000 0.806 111 A HN 0.456 nan 8.150 nan 0.000 0.451 112 L N -1.620 119.638 121.223 0.059 0.000 2.478 112 L HA 0.064 4.404 4.340 0.000 0.000 0.223 112 L C 1.624 178.530 176.870 0.061 0.000 1.140 112 L CA 1.132 56.014 54.840 0.069 0.000 0.842 112 L CB -0.255 41.880 42.059 0.126 0.000 0.953 112 L HN 0.634 nan 8.230 nan 0.000 0.452 113 G N -1.748 107.060 108.800 0.013 0.000 2.176 113 G HA2 -0.317 3.643 3.960 0.000 0.000 0.232 113 G HA3 -0.317 3.643 3.960 0.000 0.000 0.232 113 G C 1.046 175.908 174.900 -0.064 0.000 0.986 113 G CA 0.562 45.643 45.100 -0.031 0.000 0.643 113 G HN 0.475 nan 8.290 nan 0.000 0.522 114 A N 0.029 122.830 122.820 -0.032 0.000 1.883 114 A HA -0.063 4.257 4.320 0.000 0.000 0.217 114 A C 2.153 179.431 177.584 -0.511 0.000 1.186 114 A CA 2.486 54.458 52.037 -0.109 0.000 0.624 114 A CB -0.454 18.611 19.000 0.108 0.000 0.822 114 A HN 0.727 nan 8.150 nan 0.000 0.444 115 Q N -0.669 118.502 119.800 -1.048 0.000 2.079 115 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 115 Q C 2.237 177.836 176.000 -0.669 0.000 0.974 115 Q CA 1.648 56.512 55.803 -1.564 0.000 0.840 115 Q CB -0.131 27.585 28.738 -1.704 0.000 0.898 115 Q HN 0.593 nan 8.270 nan 0.000 0.430 116 K N 0.645 120.798 120.400 -0.412 0.000 2.002 116 K HA -0.201 4.119 4.320 0.000 0.000 0.209 116 K C 1.869 178.368 176.600 -0.169 0.000 1.048 116 K CA 1.584 57.736 56.287 -0.225 0.000 0.930 116 K CB -0.095 32.315 32.500 -0.151 0.000 0.714 116 K HN 0.280 nan 8.250 nan 0.000 0.438 117 E N -0.287 119.822 120.200 -0.152 0.000 2.077 117 E HA -0.164 4.187 4.350 0.000 0.000 0.193 117 E C 1.860 178.401 176.600 -0.099 0.000 0.989 117 E CA 1.003 57.347 56.400 -0.094 0.000 0.800 117 E CB -0.056 29.614 29.700 -0.049 0.000 0.746 117 E HN 0.396 nan 8.360 nan 0.000 0.452 118 A N 0.971 123.706 122.820 -0.141 0.000 1.933 118 A HA -0.177 4.143 4.320 0.000 0.000 0.218 118 A C 2.095 179.657 177.584 -0.037 0.000 1.175 118 A CA 1.083 53.078 52.037 -0.071 0.000 0.628 118 A CB -0.512 18.480 19.000 -0.014 0.000 0.814 118 A HN 0.232 nan 8.150 nan 0.000 0.444 119 I N -0.558 119.966 120.570 -0.078 0.000 2.353 119 I HA -0.166 4.004 4.170 0.000 0.000 0.248 119 I C 2.498 178.598 176.117 -0.029 0.000 1.119 119 I CA 1.293 62.572 61.300 -0.035 0.000 1.417 119 I CB -0.184 37.786 38.000 -0.051 0.000 1.078 119 I HN 0.250 nan 8.210 nan 0.000 0.421 120 S N 0.612 116.286 115.700 -0.044 0.000 2.362 120 S HA -0.095 4.375 4.470 0.000 0.000 0.221 120 S C 1.673 176.256 174.600 -0.027 0.000 1.032 120 S CA 0.962 59.142 58.200 -0.034 0.000 0.973 120 S CB -0.299 62.877 63.200 -0.039 0.000 0.849 120 S HN 0.362 nan 8.310 nan 0.000 0.465 121 N N 1.106 119.787 118.700 -0.032 0.000 2.519 121 N HA 0.079 4.819 4.740 0.000 0.000 0.186 121 N C 0.606 176.105 175.510 -0.019 0.000 1.062 121 N CA 0.442 53.475 53.050 -0.029 0.000 0.910 121 N CB 0.016 38.480 38.487 -0.038 0.000 0.958 121 N HN 0.103 nan 8.380 nan 0.000 0.445 122 S N -0.532 115.162 115.700 -0.011 0.000 2.664 122 S HA 0.040 4.510 4.470 0.000 0.000 0.245 122 S C 0.004 174.605 174.600 0.002 0.000 1.019 122 S CA -0.455 57.745 58.200 0.001 0.000 0.996 122 S CB 0.151 63.361 63.200 0.018 0.000 0.878 122 S HN 0.425 nan 8.310 nan 0.000 0.493 123 D N 1.183 121.580 120.400 -0.005 0.000 2.328 123 D HA 0.275 4.915 4.640 0.000 0.000 0.221 123 D C 0.406 176.704 176.300 -0.003 0.000 1.072 123 D CA -0.082 53.916 54.000 -0.004 0.000 0.850 123 D CB 0.076 40.871 40.800 -0.008 0.000 0.922 123 D HN 0.277 nan 8.370 nan 0.000 0.516 124 A N 0.135 122.953 122.820 -0.003 0.000 2.355 124 A HA 0.753 5.073 4.320 0.000 0.000 0.324 124 A C 0.177 177.760 177.584 -0.001 0.000 1.117 124 A CA -0.521 51.514 52.037 -0.003 0.000 0.785 124 A CB 1.286 20.282 19.000 -0.006 0.000 1.254 124 A HN 0.288 nan 8.150 nan 0.000 0.453 125 A N 1.191 124.010 122.820 -0.001 0.000 2.520 125 A HA 0.534 4.854 4.320 0.000 0.000 0.235 125 A C 0.860 178.444 177.584 0.001 0.000 1.065 125 A CA 0.756 52.793 52.037 0.001 0.000 0.764 125 A CB -0.323 18.677 19.000 0.000 0.000 1.002 125 A HN 2.286 nan 8.150 nan 0.000 0.502 126 S N 0.330 116.031 115.700 0.002 0.000 2.840 126 S HA 0.820 5.290 4.470 0.000 0.000 0.307 126 S C -0.151 174.451 174.600 0.003 0.000 1.180 126 S CA -0.215 57.986 58.200 0.002 0.000 0.846 126 S CB 0.850 64.051 63.200 0.003 0.000 1.233 126 S HN 2.104 nan 8.310 nan 0.000 0.548 127 A N 0.640 123.462 122.820 0.004 0.000 2.354 127 A HA 0.771 5.091 4.320 0.000 0.000 0.269 127 A C 0.830 178.417 177.584 0.005 0.000 1.109 127 A CA -0.161 51.879 52.037 0.004 0.000 0.800 127 A CB -0.526 18.477 19.000 0.005 0.000 1.045 127 A HN 1.854 nan 8.150 nan 0.000 0.489 128 A N 3.577 126.400 122.820 0.004 0.000 2.613 128 A HA 0.299 4.619 4.320 0.000 0.000 0.230 128 A C -0.891 176.696 177.584 0.005 0.000 1.051 128 A CA 0.051 52.090 52.037 0.003 0.000 0.754 128 A CB -0.658 18.343 19.000 0.002 0.000 0.979 128 A HN 0.682 nan 8.150 nan 0.000 0.510 129 P HA -0.201 nan 4.420 nan 0.000 0.219 129 P C 0.229 177.533 177.300 0.007 0.000 1.158 129 P CA 1.517 64.621 63.100 0.006 0.000 0.895 129 P CB -0.465 31.236 31.700 0.001 0.000 0.792 130 L N -2.675 118.550 121.223 0.005 0.000 3.709 130 L HA -0.275 4.065 4.340 0.000 0.000 0.626 130 L C 1.113 177.988 176.870 0.007 0.000 1.119 130 L CA 0.231 55.075 54.840 0.005 0.000 0.996 130 L CB -1.039 41.024 42.059 0.007 0.000 1.327 130 L HN 0.218 nan 8.230 nan 0.000 0.808 131 R N -0.628 119.874 120.500 0.004 0.000 5.555 131 R HA 0.105 4.445 4.340 0.000 0.000 0.049 131 R C -0.246 176.054 176.300 -0.001 0.000 0.761 131 R CA 0.743 56.846 56.100 0.006 0.000 1.547 131 R CB -0.256 30.051 30.300 0.012 0.000 1.065 131 R HN 0.290 nan 8.270 nan 0.000 0.421 132 T N 1.470 116.022 114.554 -0.004 0.000 2.183 132 T HA -0.156 4.194 4.350 0.000 0.000 0.552 132 T C -0.195 174.496 174.700 -0.015 0.000 0.866 132 T CA 0.958 63.050 62.100 -0.012 0.000 2.936 132 T CB -1.201 67.658 68.868 -0.016 0.000 1.770 132 T HN 0.231 nan 8.240 nan 0.000 0.456 133 I N 2.991 123.552 120.570 -0.016 0.000 2.498 133 I HA 0.674 4.844 4.170 0.000 0.000 0.301 133 I C 1.008 177.104 176.117 -0.034 0.000 0.984 133 I CA -0.592 60.697 61.300 -0.018 0.000 1.204 133 I CB 2.031 40.027 38.000 -0.007 0.000 1.362 133 I HN 0.692 nan 8.210 nan 0.000 0.471 134 T N 1.741 116.271 114.554 -0.040 0.000 2.812 134 T HA 0.886 5.236 4.350 0.000 0.000 0.294 134 T C -0.986 173.675 174.700 -0.065 0.000 1.159 134 T CA -0.875 61.189 62.100 -0.059 0.000 1.008 134 T CB 2.078 70.911 68.868 -0.059 0.000 1.289 134 T HN 0.762 nan 8.240 nan 0.000 0.514 135 A N 0.536 123.301 122.820 -0.092 0.000 2.515 135 A HA 0.765 5.085 4.320 0.000 0.000 0.298 135 A C -0.623 176.884 177.584 -0.129 0.000 1.059 135 A CA -0.603 51.372 52.037 -0.103 0.000 0.698 135 A CB 1.499 20.426 19.000 -0.123 0.000 1.289 135 A HN 1.024 nan 8.150 nan 0.000 0.404 136 D N -0.628 119.702 120.400 -0.118 0.000 2.563 136 D HA 0.273 4.913 4.640 0.000 0.000 0.237 136 D C 0.147 176.367 176.300 -0.132 0.000 1.282 136 D CA 0.554 54.480 54.000 -0.125 0.000 0.816 136 D CB 0.396 41.146 40.800 -0.083 0.000 1.066 136 D HN 0.556 nan 8.370 nan 0.000 0.501 137 T N -4.329 110.137 114.554 -0.146 0.000 2.883 137 T HA 0.403 4.753 4.350 0.000 0.000 0.301 137 T C 0.018 174.633 174.700 -0.143 0.000 1.158 137 T CA -0.823 61.219 62.100 -0.096 0.000 1.007 137 T CB 0.874 69.727 68.868 -0.025 0.000 1.186 137 T HN -0.167 nan 8.240 nan 0.000 0.499 138 F N 0.214 120.167 119.950 0.006 0.000 2.407 138 F HA 0.215 4.742 4.527 0.000 0.000 0.299 138 F C 2.753 178.638 175.800 0.142 0.000 1.097 138 F CA 0.464 58.487 58.000 0.038 0.000 1.422 138 F CB -0.135 38.983 39.000 0.198 0.000 1.067 138 F HN 0.570 nan 8.300 nan 0.000 0.539 139 R N 0.874 121.538 120.500 0.273 0.000 2.070 139 R HA -0.204 4.136 4.340 0.000 0.000 0.233 139 R C 2.312 178.708 176.300 0.159 0.000 1.137 139 R CA 1.832 58.067 56.100 0.224 0.000 0.945 139 R CB -0.269 30.098 30.300 0.111 0.000 0.845 139 R HN 0.178 nan 8.270 nan 0.000 0.430 140 K N 0.164 120.602 120.400 0.063 0.000 2.097 140 K HA -0.135 4.185 4.320 0.000 0.000 0.205 140 K C 2.116 178.724 176.600 0.013 0.000 1.050 140 K CA 0.908 57.214 56.287 0.030 0.000 0.938 140 K CB -0.111 32.380 32.500 -0.015 0.000 0.718 140 K HN 0.103 nan 8.250 nan 0.000 0.442 141 L N 0.610 121.791 121.223 -0.069 0.000 2.012 141 L HA -0.130 4.210 4.340 0.000 0.000 0.210 141 L C 1.789 178.603 176.870 -0.094 0.000 1.073 141 L CA 1.807 56.536 54.840 -0.185 0.000 0.748 141 L CB -0.688 41.118 42.059 -0.422 0.000 0.891 141 L HN 0.116 nan 8.230 nan 0.000 0.431 142 F N -0.170 119.861 119.950 0.135 0.000 2.259 142 F HA -0.059 4.468 4.527 0.000 0.000 0.298 142 F C 2.754 178.672 175.800 0.196 0.000 1.088 142 F CA 1.445 59.569 58.000 0.206 0.000 1.358 142 F CB -0.606 38.503 39.000 0.182 0.000 1.040 142 F HN 0.124 nan 8.300 nan 0.000 0.505 143 R N 0.158 120.833 120.500 0.291 0.000 2.092 143 R HA -0.108 4.232 4.340 0.000 0.000 0.231 143 R C 2.028 178.427 176.300 0.165 0.000 1.119 143 R CA 1.361 57.574 56.100 0.189 0.000 0.970 143 R CB -0.480 29.895 30.300 0.125 0.000 0.864 143 R HN 0.156 nan 8.270 nan 0.000 0.440 144 V N 0.549 120.554 119.914 0.151 0.000 2.427 144 V HA -0.235 3.885 4.120 0.000 0.000 0.248 144 V C 2.000 178.224 176.094 0.217 0.000 1.051 144 V CA 1.726 64.110 62.300 0.140 0.000 1.048 144 V CB -0.735 31.131 31.823 0.072 0.000 0.666 144 V HN 0.410 nan 8.190 nan 0.000 0.456 145 Y N 1.060 121.417 120.300 0.095 0.000 2.128 145 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 145 Y C 2.888 178.899 175.900 0.185 0.000 1.154 145 Y CA 1.936 60.110 58.100 0.123 0.000 1.149 145 Y CB -0.778 37.784 38.460 0.171 0.000 0.976 145 Y HN 0.233 nan 8.280 nan 0.000 0.505 146 S N 0.011 115.753 115.700 0.072 0.000 2.355 146 S HA -0.185 4.285 4.470 0.000 0.000 0.222 146 S C 1.940 176.542 174.600 0.004 0.000 1.031 146 S CA 1.528 59.697 58.200 -0.052 0.000 0.993 146 S CB -0.497 62.724 63.200 0.036 0.000 0.859 146 S HN 0.612 nan 8.310 nan 0.000 0.453 147 N N 0.414 119.153 118.700 0.064 0.000 2.166 147 N HA -0.051 4.689 4.740 0.000 0.000 0.186 147 N C 1.365 176.896 175.510 0.036 0.000 1.019 147 N CA 1.104 54.179 53.050 0.041 0.000 0.856 147 N CB -0.619 37.900 38.487 0.053 0.000 0.993 147 N HN 0.514 nan 8.380 nan 0.000 0.426 148 F N 1.359 121.289 119.950 -0.034 0.000 2.113 148 F HA 0.012 4.539 4.527 0.000 0.000 0.297 148 F C 2.036 177.809 175.800 -0.045 0.000 1.103 148 F CA 0.995 58.975 58.000 -0.033 0.000 1.248 148 F CB -0.182 38.821 39.000 0.006 0.000 0.999 148 F HN -0.069 nan 8.300 nan 0.000 0.475 149 L N 0.469 121.799 121.223 0.177 0.000 2.056 149 L HA -0.167 4.173 4.340 0.000 0.000 0.207 149 L C 2.542 179.404 176.870 -0.014 0.000 1.078 149 L CA 1.711 56.599 54.840 0.079 0.000 0.749 149 L CB -0.929 41.111 42.059 -0.031 0.000 0.901 149 L HN 0.173 nan 8.230 nan 0.000 0.433 150 R N 0.603 121.079 120.500 -0.039 0.000 2.276 150 R HA 0.039 4.380 4.340 0.000 0.000 0.203 150 R C 1.498 177.750 176.300 -0.079 0.000 1.017 150 R CA 0.831 56.907 56.100 -0.040 0.000 1.010 150 R CB -0.193 30.090 30.300 -0.028 0.000 0.900 150 R HN 0.248 nan 8.270 nan 0.000 0.469 151 G N 2.054 110.764 108.800 -0.151 0.000 3.226 151 G HA2 -0.067 3.893 3.960 0.000 0.000 0.190 151 G HA3 -0.067 3.893 3.960 0.000 0.000 0.190 151 G C 0.690 175.353 174.900 -0.394 0.000 1.988 151 G CA 0.144 45.087 45.100 -0.260 0.000 0.859 151 G HN 0.257 nan 8.290 nan 0.000 0.631 152 K N 0.101 120.145 120.400 -0.592 0.000 2.152 152 K HA 0.041 4.361 4.320 0.000 0.000 0.206 152 K C 2.394 178.827 176.600 -0.278 0.000 1.048 152 K CA 1.325 57.213 56.287 -0.665 0.000 0.933 152 K CB -0.343 31.755 32.500 -0.671 0.000 0.721 152 K HN 0.293 nan 8.250 nan 0.000 0.447 153 L N 1.368 122.398 121.223 -0.322 0.000 1.994 153 L HA -0.185 4.155 4.340 0.000 0.000 0.208 153 L C 2.655 179.579 176.870 0.090 0.000 1.071 153 L CA 1.688 56.519 54.840 -0.015 0.000 0.745 153 L CB -0.303 41.787 42.059 0.051 0.000 0.892 153 L HN 0.141 nan 8.230 nan 0.000 0.431 154 K N 0.180 120.584 120.400 0.006 0.000 2.032 154 K HA -0.182 4.138 4.320 0.000 0.000 0.209 154 K C 1.936 178.565 176.600 0.049 0.000 1.048 154 K CA 1.874 58.179 56.287 0.031 0.000 0.927 154 K CB -0.700 31.801 32.500 0.002 0.000 0.712 154 K HN 0.376 nan 8.250 nan 0.000 0.441 155 L N -0.387 120.841 121.223 0.009 0.000 2.012 155 L HA -0.218 4.122 4.340 0.000 0.000 0.210 155 L C 2.430 179.481 176.870 0.302 0.000 1.073 155 L CA 1.827 56.724 54.840 0.095 0.000 0.748 155 L CB -0.698 41.244 42.059 -0.195 0.000 0.891 155 L HN 0.267 nan 8.230 nan 0.000 0.431 156 Y N 0.812 121.287 120.300 0.291 0.000 2.145 156 Y HA -0.281 4.269 4.550 0.000 0.000 0.286 156 Y C 2.651 178.652 175.900 0.168 0.000 1.145 156 Y CA 2.165 60.442 58.100 0.296 0.000 1.148 156 Y CB -0.780 37.840 38.460 0.267 0.000 0.981 156 Y HN 0.032 nan 8.280 nan 0.000 0.507 157 T N 0.242 114.724 114.554 -0.120 0.000 2.759 157 T HA -0.160 4.190 4.350 0.000 0.000 0.269 157 T C 2.010 176.625 174.700 -0.142 0.000 1.042 157 T CA 1.516 63.498 62.100 -0.196 0.000 1.140 157 T CB -1.077 67.801 68.868 0.016 0.000 0.864 157 T HN 0.626 nan 8.240 nan 0.000 0.455 158 G N 0.897 109.673 108.800 -0.041 0.000 2.421 158 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 158 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 158 G C 1.413 176.295 174.900 -0.030 0.000 1.171 158 G CA 1.221 46.315 45.100 -0.010 0.000 0.775 158 G HN 0.585 nan 8.290 nan 0.000 0.543 159 E N 0.484 120.668 120.200 -0.028 0.000 2.072 159 E HA 0.100 4.450 4.350 0.000 0.000 0.190 159 E C 2.671 179.211 176.600 -0.100 0.000 0.982 159 E CA 1.167 57.549 56.400 -0.030 0.000 0.803 159 E CB -0.355 29.360 29.700 0.025 0.000 0.755 159 E HN 0.291 nan 8.360 nan 0.000 0.453 160 A N 0.079 122.756 122.820 -0.238 0.000 2.019 160 A HA -0.167 4.153 4.320 0.000 0.000 0.219 160 A C 2.363 179.863 177.584 -0.139 0.000 1.164 160 A CA 1.303 53.190 52.037 -0.249 0.000 0.644 160 A CB -0.837 17.837 19.000 -0.543 0.000 0.805 160 A HN 0.537 nan 8.150 nan 0.000 0.449 161 c N -0.517 118.012 118.600 -0.118 0.000 2.432 161 c HA 0.030 4.600 4.570 0.000 0.000 0.280 161 c C 1.507 175.575 174.090 -0.037 0.000 1.353 161 c CA 0.006 56.298 56.329 -0.061 0.000 1.766 161 c CB -1.206 41.278 42.510 -0.043 0.000 1.924 161 c HN 0.436 nan 8.230 nan 0.000 0.509 162 R N 1.410 121.889 120.500 -0.037 0.000 3.268 162 R HA 0.139 4.479 4.340 0.000 0.000 0.217 162 R C -0.539 175.748 176.300 -0.021 0.000 1.568 162 R CA 0.429 56.516 56.100 -0.021 0.000 1.322 162 R CB -0.377 29.914 30.300 -0.014 0.000 1.280 162 R HN 0.324 nan 8.270 nan 0.000 0.667 163 T N 0.701 115.244 114.554 -0.019 0.000 3.133 163 T HA 0.232 4.582 4.350 0.000 0.000 0.368 163 T C 0.580 175.273 174.700 -0.011 0.000 1.190 163 T CA -0.585 61.506 62.100 -0.016 0.000 1.282 163 T CB 1.505 70.362 68.868 -0.020 0.000 1.042 163 T HN 0.613 nan 8.240 nan 0.000 0.536 164 G N 1.317 110.112 108.800 -0.008 0.000 2.928 164 G HA2 0.504 4.464 3.960 0.000 0.000 0.163 164 G HA3 0.504 4.464 3.960 0.000 0.000 0.163 164 G C -0.909 173.988 174.900 -0.006 0.000 1.573 164 G CA -0.255 44.841 45.100 -0.006 0.000 1.084 164 G HN 0.505 nan 8.290 nan 0.000 0.569 165 D N -1.135 119.262 120.400 -0.005 0.000 2.757 165 D HA 0.697 5.337 4.640 0.000 0.000 0.249 165 D C 0.428 176.726 176.300 -0.005 0.000 1.168 165 D CA 0.085 54.082 54.000 -0.005 0.000 0.870 165 D CB 1.822 42.619 40.800 -0.004 0.000 1.411 165 D HN 0.664 nan 8.370 nan 0.000 0.525 166 R N 0.000 120.497 120.500 -0.005 0.000 2.786 166 R HA 0.000 4.340 4.340 0.000 0.000 0.208 166 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 166 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535