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 3bkn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQGDPDVLKL LNEQLTSELT AINQYFLHSK MQDNWGFTEL AEHTRAESFE DATA SEQUENCE EMRHAETITD RILLLDGLPN YQRLFSLRVG QTLREQFEAD LAIEYEVLER DATA SEQUENCE LKPGIVLCRE KQDATSARLL EQILADEETH IDYLETQLQL MDKLGDALYA DATA SEQUENCE AQCVSRPPGS A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 1.100 120.903 119.800 0.004 0.000 2.303 2 Q HA 0.673 5.014 4.340 0.003 0.000 0.257 2 Q C -0.162 175.842 176.000 0.006 0.000 0.941 2 Q CA 0.047 55.853 55.803 0.005 0.000 0.931 2 Q CB 1.637 30.378 28.738 0.005 0.000 1.215 2 Q HN 0.768 nan 8.270 nan 0.000 0.437 3 G N 2.861 111.665 108.800 0.007 0.000 2.539 3 G HA2 0.144 4.105 3.960 0.003 0.000 0.258 3 G HA3 0.144 4.105 3.960 0.003 0.000 0.258 3 G C -0.726 174.178 174.900 0.008 0.000 1.202 3 G CA -0.609 44.496 45.100 0.008 0.000 0.851 3 G HN 0.788 nan 8.290 nan 0.000 0.556 4 D N 0.910 121.314 120.400 0.008 0.000 2.458 4 D HA 0.117 4.759 4.640 0.003 0.000 0.243 4 D C -0.641 175.664 176.300 0.010 0.000 1.146 4 D CA -1.038 52.967 54.000 0.008 0.000 0.877 4 D CB 1.405 42.209 40.800 0.008 0.000 1.176 4 D HN 0.056 nan 8.370 nan 0.000 0.461 5 P HA -0.153 nan 4.420 nan 0.000 0.218 5 P C 0.349 177.657 177.300 0.014 0.000 1.149 5 P CA 1.113 64.220 63.100 0.012 0.000 0.817 5 P CB 0.293 31.999 31.700 0.011 0.000 0.785 6 D N -0.325 120.083 120.400 0.013 0.000 2.162 6 D HA -0.055 4.587 4.640 0.003 0.000 0.203 6 D C 2.103 178.412 176.300 0.015 0.000 0.967 6 D CA 0.801 54.810 54.000 0.014 0.000 0.840 6 D CB -0.131 40.676 40.800 0.013 0.000 0.972 6 D HN 0.030 nan 8.370 nan 0.000 0.482 7 V N 1.742 121.664 119.914 0.013 0.000 2.343 7 V HA -0.218 3.904 4.120 0.003 0.000 0.247 7 V C 2.662 178.764 176.094 0.015 0.000 1.051 7 V CA 1.153 63.461 62.300 0.012 0.000 1.036 7 V CB -0.449 31.380 31.823 0.010 0.000 0.654 7 V HN 0.183 nan 8.190 nan 0.000 0.451 8 L N -0.599 120.633 121.223 0.015 0.000 2.093 8 L HA -0.164 4.178 4.340 0.003 0.000 0.208 8 L C 2.669 179.552 176.870 0.021 0.000 1.085 8 L CA 1.520 56.371 54.840 0.018 0.000 0.755 8 L CB -0.577 41.492 42.059 0.017 0.000 0.904 8 L HN 0.271 nan 8.230 nan 0.000 0.435 9 K N 0.131 120.544 120.400 0.021 0.000 2.063 9 K HA -0.228 4.093 4.320 0.003 0.000 0.208 9 K C 2.126 178.745 176.600 0.031 0.000 1.048 9 K CA 1.476 57.779 56.287 0.026 0.000 0.928 9 K CB -0.151 32.365 32.500 0.026 0.000 0.713 9 K HN 0.113 nan 8.250 nan 0.000 0.442 10 L N 1.386 122.626 121.223 0.027 0.000 2.044 10 L HA -0.117 4.224 4.340 0.003 0.000 0.205 10 L C 2.059 178.945 176.870 0.028 0.000 1.075 10 L CA 1.354 56.212 54.840 0.030 0.000 0.747 10 L CB -0.377 41.696 42.059 0.023 0.000 0.903 10 L HN 0.118 nan 8.230 nan 0.000 0.435 11 L N -0.196 121.039 121.223 0.020 0.000 2.042 11 L HA -0.237 4.104 4.340 0.003 0.000 0.210 11 L C 2.385 179.262 176.870 0.012 0.000 1.076 11 L CA 1.307 56.155 54.840 0.015 0.000 0.749 11 L CB -0.921 41.147 42.059 0.015 0.000 0.893 11 L HN 0.396 nan 8.230 nan 0.000 0.432 12 N N 0.105 118.814 118.700 0.015 0.000 2.166 12 N HA -0.183 4.558 4.740 0.003 0.000 0.186 12 N C 1.798 177.303 175.510 -0.007 0.000 1.019 12 N CA 1.285 54.336 53.050 0.001 0.000 0.856 12 N CB -0.017 38.476 38.487 0.010 0.000 0.993 12 N HN 0.438 nan 8.380 nan 0.000 0.426 13 E N 0.268 120.489 120.200 0.035 0.000 2.072 13 E HA -0.180 4.172 4.350 0.003 0.000 0.191 13 E C 1.841 178.490 176.600 0.081 0.000 0.985 13 E CA 0.748 57.201 56.400 0.089 0.000 0.801 13 E CB -0.007 29.780 29.700 0.145 0.000 0.750 13 E HN 0.177 nan 8.360 nan 0.000 0.452 14 Q N 0.801 120.634 119.800 0.056 0.000 2.124 14 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 14 Q C 2.017 178.019 176.000 0.003 0.000 0.977 14 Q CA 1.010 56.842 55.803 0.048 0.000 0.850 14 Q CB -0.252 28.503 28.738 0.027 0.000 0.901 14 Q HN 0.277 nan 8.270 nan 0.000 0.429 15 L N -0.124 121.076 121.223 -0.039 0.000 2.042 15 L HA -0.150 4.192 4.340 0.003 0.000 0.210 15 L C 1.942 178.694 176.870 -0.197 0.000 1.076 15 L CA 2.492 57.270 54.840 -0.104 0.000 0.749 15 L CB -1.170 40.821 42.059 -0.113 0.000 0.893 15 L HN 0.230 nan 8.230 nan 0.000 0.432 16 T N -0.920 113.478 114.554 -0.259 0.000 2.720 16 T HA -0.176 4.176 4.350 0.003 0.000 0.268 16 T C 2.009 176.434 174.700 -0.460 0.000 1.037 16 T CA 1.664 63.464 62.100 -0.500 0.000 1.144 16 T CB -0.377 67.995 68.868 -0.827 0.000 0.864 16 T HN 0.418 nan 8.240 nan 0.000 0.444 17 S N 0.718 116.329 115.700 -0.148 0.000 2.368 17 S HA -0.106 4.365 4.470 0.003 0.000 0.225 17 S C 2.190 176.825 174.600 0.058 0.000 1.030 17 S CA 0.869 59.137 58.200 0.113 0.000 0.999 17 S CB -0.232 63.109 63.200 0.236 0.000 0.844 17 S HN 0.493 nan 8.310 nan 0.000 0.459 18 E N 1.383 121.597 120.200 0.024 0.000 2.077 18 E HA -0.066 4.286 4.350 0.003 0.000 0.193 18 E C 2.161 178.754 176.600 -0.012 0.000 0.989 18 E CA 0.704 57.136 56.400 0.054 0.000 0.800 18 E CB -0.551 29.190 29.700 0.068 0.000 0.746 18 E HN 0.468 nan 8.360 nan 0.000 0.452 19 L N 0.837 121.988 121.223 -0.120 0.000 2.079 19 L HA -0.174 4.167 4.340 0.003 0.000 0.210 19 L C 2.540 179.353 176.870 -0.094 0.000 1.081 19 L CA 1.415 56.162 54.840 -0.155 0.000 0.752 19 L CB -0.749 41.146 42.059 -0.274 0.000 0.896 19 L HN 0.132 nan 8.230 nan 0.000 0.433 20 T N -0.157 114.345 114.554 -0.085 0.000 2.737 20 T HA -0.102 4.249 4.350 0.003 0.000 0.265 20 T C 2.049 176.755 174.700 0.011 0.000 1.038 20 T CA 1.243 63.327 62.100 -0.027 0.000 1.144 20 T CB -0.206 68.684 68.868 0.037 0.000 0.866 20 T HN 0.432 nan 8.240 nan 0.000 0.434 21 A N 1.098 123.955 122.820 0.061 0.000 1.940 21 A HA -0.074 4.248 4.320 0.003 0.000 0.219 21 A C 2.251 179.939 177.584 0.174 0.000 1.176 21 A CA 1.305 53.411 52.037 0.114 0.000 0.631 21 A CB -0.879 18.271 19.000 0.250 0.000 0.814 21 A HN 0.535 nan 8.150 nan 0.000 0.446 22 I N 0.000 120.637 120.570 0.112 0.000 2.127 22 I HA -0.304 3.867 4.170 0.003 0.000 0.241 22 I C 2.184 178.352 176.117 0.084 0.000 1.075 22 I CA 1.621 62.974 61.300 0.089 0.000 1.334 22 I CB -0.497 37.509 38.000 0.011 0.000 1.040 22 I HN 0.296 nan 8.210 nan 0.000 0.405 23 N N 0.365 119.080 118.700 0.024 0.000 2.120 23 N HA -0.230 4.512 4.740 0.003 0.000 0.188 23 N C 1.756 177.251 175.510 -0.024 0.000 1.024 23 N CA 1.099 54.158 53.050 0.015 0.000 0.852 23 N CB -0.372 38.104 38.487 -0.017 0.000 1.003 23 N HN 0.419 nan 8.380 nan 0.000 0.424 24 Q N -0.795 118.938 119.800 -0.112 0.000 2.016 24 Q HA -0.124 4.218 4.340 0.003 0.000 0.200 24 Q C 1.474 177.180 176.000 -0.489 0.000 0.978 24 Q CA 1.289 56.875 55.803 -0.361 0.000 0.833 24 Q CB -0.107 28.405 28.738 -0.376 0.000 0.895 24 Q HN 0.362 nan 8.270 nan 0.000 0.427 25 Y N -0.698 119.490 120.300 -0.186 0.000 2.145 25 Y HA -0.217 4.335 4.550 0.004 0.000 0.286 25 Y C 1.949 177.802 175.900 -0.077 0.000 1.145 25 Y CA 1.335 59.383 58.100 -0.086 0.000 1.148 25 Y CB -0.548 37.887 38.460 -0.042 0.000 0.981 25 Y HN 0.218 nan 8.280 nan 0.000 0.507 26 F N -0.282 119.661 119.950 -0.012 0.000 2.069 26 F HA -0.251 4.277 4.527 0.002 0.000 0.298 26 F C 2.284 178.040 175.800 -0.074 0.000 1.113 26 F CA 1.354 59.301 58.000 -0.088 0.000 1.214 26 F CB -0.721 38.213 39.000 -0.110 0.000 0.978 26 F HN 0.058 nan 8.300 nan 0.000 0.474 27 L N 0.091 121.318 121.223 0.006 0.000 2.046 27 L HA -0.237 4.104 4.340 0.003 0.000 0.208 27 L C 2.343 179.159 176.870 -0.090 0.000 1.077 27 L CA 2.078 56.877 54.840 -0.068 0.000 0.747 27 L CB -1.226 40.807 42.059 -0.044 0.000 0.896 27 L HN 0.278 nan 8.230 nan 0.000 0.432 28 H N -1.726 117.276 119.070 -0.113 0.000 2.319 28 H HA -0.177 4.380 4.556 0.002 0.000 0.299 28 H C 2.455 177.670 175.328 -0.188 0.000 1.092 28 H CA 1.288 57.257 56.048 -0.133 0.000 1.302 28 H CB -0.034 29.697 29.762 -0.052 0.000 1.373 28 H HN 0.515 nan 8.280 nan 0.000 0.497 29 S N 0.530 116.187 115.700 -0.072 0.000 2.359 29 S HA -0.162 4.310 4.470 0.003 0.000 0.224 29 S C 2.023 176.462 174.600 -0.268 0.000 1.035 29 S CA 1.216 59.310 58.200 -0.176 0.000 1.018 29 S CB 0.048 63.070 63.200 -0.296 0.000 0.876 29 S HN 0.205 nan 8.310 nan 0.000 0.448 30 K N 0.859 121.030 120.400 -0.381 0.000 2.148 30 K HA 0.111 4.432 4.320 0.003 0.000 0.204 30 K C 2.168 178.572 176.600 -0.326 0.000 1.050 30 K CA 1.152 57.237 56.287 -0.337 0.000 0.942 30 K CB -0.660 31.644 32.500 -0.328 0.000 0.724 30 K HN 0.521 nan 8.250 nan 0.000 0.446 31 M N 0.618 119.981 119.600 -0.395 0.000 2.132 31 M HA -0.175 4.307 4.480 0.003 0.000 0.263 31 M C 2.175 177.941 176.300 -0.890 0.000 1.065 31 M CA 1.602 56.465 55.300 -0.729 0.000 1.122 31 M CB -0.272 31.826 32.600 -0.836 0.000 1.365 31 M HN 0.129 nan 8.290 nan 0.000 0.411 32 Q N -0.018 119.522 119.800 -0.433 0.000 2.119 32 Q HA -0.186 4.155 4.340 0.003 0.000 0.201 32 Q C 1.648 177.665 176.000 0.029 0.000 0.972 32 Q CA 1.259 57.050 55.803 -0.019 0.000 0.847 32 Q CB -0.095 28.710 28.738 0.112 0.000 0.903 32 Q HN 0.383 nan 8.270 nan 0.000 0.433 33 D N 0.555 120.899 120.400 -0.093 0.000 2.097 33 D HA -0.146 4.496 4.640 0.003 0.000 0.195 33 D C 1.522 177.760 176.300 -0.104 0.000 0.989 33 D CA 0.920 54.874 54.000 -0.077 0.000 0.827 33 D CB -0.228 40.505 40.800 -0.111 0.000 0.966 33 D HN 0.148 nan 8.370 nan 0.000 0.456 34 N N -0.476 118.109 118.700 -0.191 0.000 2.364 34 N HA -0.140 4.601 4.740 0.003 0.000 0.183 34 N C 1.142 176.610 175.510 -0.070 0.000 1.022 34 N CA 0.594 53.543 53.050 -0.169 0.000 0.883 34 N CB -0.028 38.318 38.487 -0.234 0.000 0.965 34 N HN 0.352 nan 8.380 nan 0.000 0.438 35 W N -0.009 121.221 121.300 -0.116 0.000 3.047 35 W HA 0.232 4.893 4.660 0.002 0.000 0.250 35 W C 1.558 177.746 176.519 -0.551 0.000 1.314 35 W CA 0.789 57.982 57.345 -0.253 0.000 1.540 35 W CB -0.559 28.819 29.460 -0.136 0.000 1.127 35 W HN 0.151 nan 8.180 nan 0.000 0.679 36 G N -0.578 108.095 108.800 -0.212 0.000 2.176 36 G HA2 -0.278 3.684 3.960 0.003 0.000 0.232 36 G HA3 -0.278 3.684 3.960 0.003 0.000 0.232 36 G C -0.031 174.703 174.900 -0.276 0.000 0.986 36 G CA -0.399 44.533 45.100 -0.280 0.000 0.643 36 G HN 0.061 nan 8.290 nan 0.000 0.522 37 F N 2.912 122.941 119.950 0.133 0.000 2.640 37 F HA 0.361 4.889 4.527 0.002 0.000 0.354 37 F C 2.071 177.915 175.800 0.073 0.000 1.213 37 F CA 0.308 58.374 58.000 0.111 0.000 1.314 37 F CB -0.085 39.011 39.000 0.160 0.000 1.679 37 F HN 0.161 nan 8.300 nan 0.000 0.622 38 T N -3.259 111.388 114.554 0.154 0.000 2.904 38 T HA -0.120 4.232 4.350 0.003 0.000 0.267 38 T C 1.700 176.465 174.700 0.107 0.000 1.059 38 T CA 0.976 63.133 62.100 0.094 0.000 1.137 38 T CB 0.041 68.936 68.868 0.045 0.000 0.879 38 T HN 0.241 nan 8.240 nan 0.000 0.467 39 E N 1.337 121.613 120.200 0.126 0.000 2.047 39 E HA -0.022 4.330 4.350 0.003 0.000 0.191 39 E C 2.203 178.887 176.600 0.140 0.000 0.987 39 E CA 0.829 57.296 56.400 0.111 0.000 0.799 39 E CB -0.674 29.081 29.700 0.093 0.000 0.752 39 E HN 0.442 nan 8.360 nan 0.000 0.449 40 L N 1.060 122.390 121.223 0.178 0.000 2.131 40 L HA -0.054 4.287 4.340 0.003 0.000 0.210 40 L C 2.173 179.164 176.870 0.202 0.000 1.092 40 L CA 1.828 56.797 54.840 0.214 0.000 0.759 40 L CB -0.569 41.627 42.059 0.229 0.000 0.903 40 L HN 0.045 nan 8.230 nan 0.000 0.435 41 A N -0.852 122.060 122.820 0.152 0.000 1.933 41 A HA -0.220 4.102 4.320 0.003 0.000 0.218 41 A C 2.181 179.792 177.584 0.044 0.000 1.175 41 A CA 1.723 53.807 52.037 0.078 0.000 0.628 41 A CB -0.565 18.452 19.000 0.028 0.000 0.814 41 A HN 0.599 nan 8.150 nan 0.000 0.444 42 E N -1.426 118.815 120.200 0.069 0.000 2.077 42 E HA -0.216 4.135 4.350 0.003 0.000 0.193 42 E C 2.076 178.697 176.600 0.036 0.000 0.989 42 E CA 1.150 57.580 56.400 0.050 0.000 0.800 42 E CB -0.249 29.492 29.700 0.069 0.000 0.746 42 E HN 0.781 nan 8.360 nan 0.000 0.452 43 H N 0.171 119.241 119.070 -0.000 0.000 2.363 43 H HA -0.033 4.524 4.556 0.002 0.000 0.301 43 H C 1.849 177.119 175.328 -0.097 0.000 1.074 43 H CA 1.744 57.758 56.048 -0.057 0.000 1.354 43 H CB 0.211 29.945 29.762 -0.046 0.000 1.397 43 H HN 0.092 nan 8.280 nan 0.000 0.516 44 T N 1.008 115.640 114.554 0.130 0.000 2.788 44 T HA -0.118 4.234 4.350 0.003 0.000 0.268 44 T C 2.133 176.757 174.700 -0.127 0.000 1.044 44 T CA 1.120 63.269 62.100 0.082 0.000 1.139 44 T CB -0.043 68.937 68.868 0.186 0.000 0.867 44 T HN 0.317 nan 8.240 nan 0.000 0.454 45 R N 1.007 121.406 120.500 -0.168 0.000 2.080 45 R HA -0.118 4.223 4.340 0.003 0.000 0.236 45 R C 2.698 178.735 176.300 -0.439 0.000 1.137 45 R CA 1.612 57.519 56.100 -0.321 0.000 0.943 45 R CB -0.576 29.584 30.300 -0.233 0.000 0.846 45 R HN 0.390 nan 8.270 nan 0.000 0.431 46 A N 1.095 123.764 122.820 -0.252 0.000 1.917 46 A HA -0.241 4.081 4.320 0.003 0.000 0.219 46 A C 1.920 179.305 177.584 -0.332 0.000 1.182 46 A CA 1.937 53.871 52.037 -0.171 0.000 0.633 46 A CB -0.559 18.305 19.000 -0.227 0.000 0.819 46 A HN 0.553 nan 8.150 nan 0.000 0.448 47 E N -0.709 119.167 120.200 -0.540 0.000 2.118 47 E HA -0.154 4.198 4.350 0.003 0.000 0.195 47 E C 2.277 178.455 176.600 -0.703 0.000 0.992 47 E CA 1.122 57.042 56.400 -0.801 0.000 0.804 47 E CB -0.210 28.768 29.700 -1.204 0.000 0.741 47 E HN 0.573 nan 8.360 nan 0.000 0.458 48 S N -0.084 115.300 115.700 -0.526 0.000 2.359 48 S HA -0.166 4.306 4.470 0.003 0.000 0.224 48 S C 1.609 176.073 174.600 -0.228 0.000 1.035 48 S CA 1.154 59.177 58.200 -0.294 0.000 1.018 48 S CB -0.216 62.843 63.200 -0.236 0.000 0.876 48 S HN 0.183 nan 8.310 nan 0.000 0.448 49 F N 1.809 121.714 119.950 -0.075 0.000 2.216 49 F HA 0.023 4.552 4.527 0.002 0.000 0.300 49 F C 2.428 178.148 175.800 -0.133 0.000 1.085 49 F CA 0.806 58.759 58.000 -0.077 0.000 1.326 49 F CB -0.815 38.147 39.000 -0.063 0.000 1.027 49 F HN 0.306 nan 8.300 nan 0.000 0.497 50 E N 0.030 120.204 120.200 -0.043 0.000 2.110 50 E HA -0.172 4.179 4.350 0.003 0.000 0.193 50 E C 2.074 178.450 176.600 -0.373 0.000 0.988 50 E CA 1.151 57.435 56.400 -0.193 0.000 0.804 50 E CB -0.123 29.480 29.700 -0.162 0.000 0.745 50 E HN 0.386 nan 8.360 nan 0.000 0.458 51 E N 0.392 120.461 120.200 -0.218 0.000 2.106 51 E HA -0.133 4.219 4.350 0.003 0.000 0.192 51 E C 2.051 178.638 176.600 -0.022 0.000 0.984 51 E CA 0.764 57.100 56.400 -0.107 0.000 0.806 51 E CB -0.192 29.546 29.700 0.062 0.000 0.750 51 E HN 0.366 nan 8.360 nan 0.000 0.458 52 M N 0.342 119.945 119.600 0.005 0.000 2.108 52 M HA -0.181 4.300 4.480 0.003 0.000 0.261 52 M C 2.382 178.713 176.300 0.052 0.000 1.066 52 M CA 1.584 56.914 55.300 0.050 0.000 1.107 52 M CB -0.285 32.380 32.600 0.108 0.000 1.356 52 M HN -0.020 nan 8.290 nan 0.000 0.406 53 R N -0.851 119.660 120.500 0.019 0.000 2.091 53 R HA -0.146 4.195 4.340 0.003 0.000 0.238 53 R C 1.994 178.372 176.300 0.131 0.000 1.136 53 R CA 1.688 57.815 56.100 0.044 0.000 0.959 53 R CB -0.670 29.640 30.300 0.015 0.000 0.856 53 R HN 0.591 nan 8.270 nan 0.000 0.437 54 H N -0.331 118.765 119.070 0.044 0.000 2.290 54 H HA -0.113 4.445 4.556 0.002 0.000 0.298 54 H C 2.219 177.562 175.328 0.026 0.000 1.087 54 H CA 0.788 56.855 56.048 0.032 0.000 1.291 54 H CB -0.050 29.734 29.762 0.037 0.000 1.369 54 H HN 0.329 nan 8.280 nan 0.000 0.492 55 A N 1.047 123.960 122.820 0.154 0.000 1.908 55 A HA -0.274 4.047 4.320 0.003 0.000 0.218 55 A C 2.202 179.847 177.584 0.102 0.000 1.181 55 A CA 1.989 54.067 52.037 0.069 0.000 0.627 55 A CB -0.549 18.451 19.000 0.000 0.000 0.818 55 A HN 0.582 nan 8.150 nan 0.000 0.445 56 E N -0.833 119.435 120.200 0.113 0.000 2.017 56 E HA -0.174 4.178 4.350 0.003 0.000 0.193 56 E C 2.052 178.706 176.600 0.090 0.000 0.997 56 E CA 1.825 58.291 56.400 0.109 0.000 0.804 56 E CB -0.306 29.443 29.700 0.082 0.000 0.757 56 E HN 0.513 nan 8.360 nan 0.000 0.448 57 T N 1.538 116.142 114.554 0.085 0.000 2.624 57 T HA -0.218 4.134 4.350 0.003 0.000 0.268 57 T C 1.901 176.633 174.700 0.052 0.000 1.041 57 T CA 1.884 64.022 62.100 0.063 0.000 1.159 57 T CB -0.323 68.585 68.868 0.067 0.000 0.863 57 T HN 0.228 nan 8.240 nan 0.000 0.434 58 I N 0.952 121.555 120.570 0.055 0.000 2.226 58 I HA -0.187 3.984 4.170 0.003 0.000 0.245 58 I C 2.725 178.878 176.117 0.059 0.000 1.100 58 I CA 1.220 62.544 61.300 0.040 0.000 1.374 58 I CB -0.973 37.043 38.000 0.027 0.000 1.057 58 I HN 0.279 nan 8.210 nan 0.000 0.413 59 T N 0.328 114.939 114.554 0.096 0.000 2.635 59 T HA -0.222 4.130 4.350 0.003 0.000 0.267 59 T C 1.585 176.330 174.700 0.075 0.000 1.040 59 T CA 1.752 63.931 62.100 0.131 0.000 1.156 59 T CB -0.404 68.591 68.868 0.212 0.000 0.863 59 T HN 0.334 nan 8.240 nan 0.000 0.430 60 D N 0.443 120.877 120.400 0.057 0.000 2.133 60 D HA -0.127 4.514 4.640 0.003 0.000 0.192 60 D C 2.400 178.715 176.300 0.027 0.000 1.001 60 D CA 1.270 55.290 54.000 0.033 0.000 0.844 60 D CB -0.228 40.589 40.800 0.029 0.000 0.944 60 D HN 0.168 nan 8.370 nan 0.000 0.447 61 R N 0.694 121.211 120.500 0.028 0.000 2.075 61 R HA -0.015 4.327 4.340 0.003 0.000 0.232 61 R C 2.438 178.751 176.300 0.022 0.000 1.126 61 R CA 0.728 56.841 56.100 0.020 0.000 0.963 61 R CB -0.569 29.741 30.300 0.017 0.000 0.858 61 R HN 0.185 nan 8.270 nan 0.000 0.435 62 I N 0.242 120.830 120.570 0.030 0.000 2.264 62 I HA -0.305 3.866 4.170 0.003 0.000 0.248 62 I C 1.965 178.097 176.117 0.025 0.000 1.111 62 I CA 1.234 62.553 61.300 0.031 0.000 1.382 62 I CB -0.279 37.747 38.000 0.045 0.000 1.060 62 I HN 0.177 nan 8.210 nan 0.000 0.418 63 L N -0.017 121.221 121.223 0.025 0.000 2.027 63 L HA -0.199 4.143 4.340 0.003 0.000 0.206 63 L C 2.546 179.421 176.870 0.009 0.000 1.074 63 L CA 1.100 55.948 54.840 0.014 0.000 0.745 63 L CB -0.465 41.598 42.059 0.007 0.000 0.898 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 L N -0.033 121.196 121.223 0.010 0.000 2.127 64 L HA -0.216 4.126 4.340 0.003 0.000 0.211 64 L C 2.013 178.887 176.870 0.007 0.000 1.089 64 L CA 1.364 56.208 54.840 0.007 0.000 0.757 64 L CB -0.013 42.050 42.059 0.008 0.000 0.899 64 L HN 0.324 nan 8.230 nan 0.000 0.434 65 L N -0.672 120.557 121.223 0.009 0.000 2.627 65 L HA 0.022 4.364 4.340 0.003 0.000 0.232 65 L C 0.083 176.959 176.870 0.009 0.000 1.150 65 L CA -0.083 54.763 54.840 0.009 0.000 0.917 65 L CB -0.237 41.828 42.059 0.010 0.000 1.104 65 L HN 0.235 nan 8.230 nan 0.000 0.445 66 D N -0.119 120.286 120.400 0.008 0.000 2.981 66 D HA -0.134 4.508 4.640 0.003 0.000 0.223 66 D C 0.678 176.983 176.300 0.009 0.000 1.151 66 D CA 1.112 55.116 54.000 0.007 0.000 0.827 66 D CB -1.104 39.699 40.800 0.005 0.000 1.101 66 D HN 0.486 nan 8.370 nan 0.000 0.426 67 G N -0.777 108.031 108.800 0.013 0.000 2.537 67 G HA2 0.675 4.637 3.960 0.003 0.000 0.297 67 G HA3 0.675 4.637 3.960 0.003 0.000 0.297 67 G C -0.197 174.715 174.900 0.020 0.000 1.310 67 G CA -0.830 44.280 45.100 0.017 0.000 1.027 67 G HN 0.144 nan 8.290 nan 0.000 0.505 68 L N 1.083 122.322 121.223 0.026 0.000 2.318 68 L HA 0.323 4.664 4.340 0.003 0.000 0.277 68 L C -2.345 174.558 176.870 0.054 0.000 1.008 68 L CA -1.651 53.207 54.840 0.031 0.000 0.846 68 L CB 2.086 44.159 42.059 0.024 0.000 1.220 68 L HN 0.223 nan 8.230 nan 0.000 0.423 69 P HA 0.012 nan 4.420 nan 0.000 0.267 69 P C -0.649 176.770 177.300 0.198 0.000 1.205 69 P CA -0.137 63.058 63.100 0.158 0.000 0.765 69 P CB 0.451 32.295 31.700 0.241 0.000 0.828 70 N N 2.552 121.330 118.700 0.129 0.000 2.469 70 N HA 0.079 4.820 4.740 0.003 0.000 0.239 70 N C -0.541 175.006 175.510 0.062 0.000 1.053 70 N CA -0.095 53.005 53.050 0.083 0.000 0.937 70 N CB -0.154 38.334 38.487 0.001 0.000 1.163 70 N HN 0.282 nan 8.380 nan 0.000 0.509 71 Y N 1.325 121.601 120.300 -0.041 0.000 2.524 71 Y HA 0.140 4.691 4.550 0.002 0.000 0.266 71 Y C 1.692 177.563 175.900 -0.048 0.000 1.180 71 Y CA -0.023 58.050 58.100 -0.045 0.000 1.244 71 Y CB 0.513 38.953 38.460 -0.034 0.000 1.125 71 Y HN 0.546 nan 8.280 nan 0.000 0.524 72 Q N 0.630 120.458 119.800 0.047 0.000 2.349 72 Q HA 0.096 4.438 4.340 0.003 0.000 0.209 72 Q C 0.657 176.638 176.000 -0.033 0.000 0.920 72 Q CA 0.463 56.276 55.803 0.017 0.000 0.901 72 Q CB 0.411 29.163 28.738 0.024 0.000 1.021 72 Q HN 0.182 nan 8.270 nan 0.000 0.519 73 R N 0.400 120.853 120.500 -0.078 0.000 2.297 73 R HA 0.490 4.832 4.340 0.003 0.000 0.308 73 R C -1.110 175.069 176.300 -0.201 0.000 1.029 73 R CA -0.232 55.800 56.100 -0.114 0.000 0.929 73 R CB 0.372 30.597 30.300 -0.126 0.000 1.046 73 R HN 0.184 nan 8.270 nan 0.000 0.461 74 L N 3.960 125.090 121.223 -0.155 0.000 2.341 74 L HA 0.504 4.846 4.340 0.003 0.000 0.267 74 L C -0.584 176.244 176.870 -0.070 0.000 1.009 74 L CA -0.948 53.779 54.840 -0.188 0.000 0.819 74 L CB 1.316 43.327 42.059 -0.081 0.000 1.323 74 L HN 0.470 nan 8.230 nan 0.000 0.425 75 F N -0.319 119.623 119.950 -0.014 0.000 2.352 75 F HA 0.255 4.783 4.527 0.002 0.000 0.304 75 F C 1.037 176.833 175.800 -0.008 0.000 1.215 75 F CA -0.888 57.108 58.000 -0.007 0.000 1.121 75 F CB 0.516 39.514 39.000 -0.003 0.000 1.329 75 F HN 0.274 nan 8.300 nan 0.000 0.528 76 S N 1.311 117.133 115.700 0.204 0.000 2.498 76 S HA 0.250 4.722 4.470 0.003 0.000 0.281 76 S C -0.054 174.593 174.600 0.078 0.000 1.265 76 S CA -0.466 57.794 58.200 0.101 0.000 1.071 76 S CB -0.314 62.922 63.200 0.060 0.000 0.894 76 S HN 0.292 nan 8.310 nan 0.000 0.491 77 L N 4.733 125.985 121.223 0.049 0.000 2.416 77 L HA 0.282 4.624 4.340 0.003 0.000 0.272 77 L C 0.866 177.752 176.870 0.027 0.000 1.161 77 L CA 0.089 54.940 54.840 0.018 0.000 0.845 77 L CB 0.365 42.420 42.059 -0.007 0.000 1.119 77 L HN 0.454 nan 8.230 nan 0.000 0.464 78 R N 2.836 123.352 120.500 0.027 0.000 2.233 78 R HA 0.351 4.693 4.340 0.003 0.000 0.334 78 R C -1.100 175.281 176.300 0.134 0.000 1.037 78 R CA -0.536 55.603 56.100 0.066 0.000 0.920 78 R CB 1.293 31.635 30.300 0.070 0.000 1.137 78 R HN 0.319 nan 8.270 nan 0.000 0.492 79 V N 3.505 123.497 119.914 0.131 0.000 2.320 79 V HA 0.255 4.376 4.120 0.003 0.000 0.265 79 V C 0.914 177.121 176.094 0.188 0.000 1.048 79 V CA -0.580 61.838 62.300 0.197 0.000 0.865 79 V CB 1.082 32.970 31.823 0.108 0.000 1.043 79 V HN 0.873 nan 8.190 nan 0.000 0.474 80 G N 2.958 111.873 108.800 0.191 0.000 2.539 80 G HA2 0.275 4.237 3.960 0.003 0.000 0.258 80 G HA3 0.275 4.237 3.960 0.003 0.000 0.258 80 G C 0.282 175.275 174.900 0.155 0.000 1.202 80 G CA -0.243 44.898 45.100 0.070 0.000 0.851 80 G HN 0.658 nan 8.290 nan 0.000 0.556 81 Q N -1.259 118.615 119.800 0.124 0.000 2.282 81 Q HA 0.141 4.482 4.340 0.003 0.000 0.206 81 Q C 0.770 176.774 176.000 0.008 0.000 0.878 81 Q CA 0.433 56.338 55.803 0.169 0.000 0.944 81 Q CB 0.499 29.277 28.738 0.067 0.000 1.100 81 Q HN 0.717 nan 8.270 nan 0.000 0.509 82 T N -5.054 109.464 114.554 -0.060 0.000 2.843 82 T HA 0.339 4.691 4.350 0.003 0.000 0.302 82 T C 0.820 175.411 174.700 -0.182 0.000 1.232 82 T CA -0.766 61.170 62.100 -0.273 0.000 1.009 82 T CB 0.629 69.365 68.868 -0.221 0.000 1.254 82 T HN -0.010 nan 8.240 nan 0.000 0.504 83 L N 0.476 121.545 121.223 -0.256 0.000 2.013 83 L HA -0.098 4.244 4.340 0.003 0.000 0.212 83 L C 3.103 179.729 176.870 -0.407 0.000 1.073 83 L CA 2.030 56.657 54.840 -0.356 0.000 0.753 83 L CB -0.574 41.244 42.059 -0.401 0.000 0.890 83 L HN 0.807 nan 8.230 nan 0.000 0.432 84 R N 0.638 121.007 120.500 -0.219 0.000 2.083 84 R HA -0.224 4.117 4.340 0.003 0.000 0.237 84 R C 2.096 178.347 176.300 -0.081 0.000 1.137 84 R CA 1.945 57.989 56.100 -0.095 0.000 0.951 84 R CB -0.198 30.049 30.300 -0.088 0.000 0.851 84 R HN 0.382 nan 8.270 nan 0.000 0.434 85 E N -0.006 120.129 120.200 -0.107 0.000 2.110 85 E HA -0.229 4.122 4.350 0.003 0.000 0.193 85 E C 2.249 178.779 176.600 -0.115 0.000 0.988 85 E CA 1.626 57.981 56.400 -0.075 0.000 0.804 85 E CB 0.035 29.703 29.700 -0.054 0.000 0.745 85 E HN 0.531 nan 8.360 nan 0.000 0.458 86 Q N -0.406 119.236 119.800 -0.262 0.000 2.046 86 Q HA -0.139 4.202 4.340 0.003 0.000 0.200 86 Q C 2.000 177.844 176.000 -0.260 0.000 0.975 86 Q CA 1.073 56.569 55.803 -0.512 0.000 0.836 86 Q CB -0.125 28.137 28.738 -0.793 0.000 0.896 86 Q HN 0.248 nan 8.270 nan 0.000 0.428 87 F N 1.510 121.404 119.950 -0.094 0.000 2.095 87 F HA -0.193 4.335 4.527 0.003 0.000 0.298 87 F C 2.101 177.899 175.800 -0.004 0.000 1.104 87 F CA 1.303 59.285 58.000 -0.029 0.000 1.232 87 F CB -0.559 38.391 39.000 -0.082 0.000 0.987 87 F HN 0.119 nan 8.300 nan 0.000 0.475 88 E N -0.209 120.080 120.200 0.149 0.000 2.106 88 E HA -0.133 4.219 4.350 0.003 0.000 0.192 88 E C 2.413 179.071 176.600 0.098 0.000 0.984 88 E CA 0.859 57.322 56.400 0.105 0.000 0.806 88 E CB -0.310 29.423 29.700 0.056 0.000 0.750 88 E HN 0.338 nan 8.360 nan 0.000 0.458 89 A N 1.770 124.638 122.820 0.080 0.000 1.883 89 A HA -0.238 4.083 4.320 0.003 0.000 0.217 89 A C 1.711 179.359 177.584 0.106 0.000 1.186 89 A CA 1.889 53.988 52.037 0.104 0.000 0.624 89 A CB -0.400 18.698 19.000 0.164 0.000 0.822 89 A HN 0.097 nan 8.150 nan 0.000 0.444 90 D N -0.628 119.841 120.400 0.117 0.000 2.144 90 D HA -0.090 4.551 4.640 0.003 0.000 0.200 90 D C 1.805 178.176 176.300 0.119 0.000 0.978 90 D CA 0.951 54.964 54.000 0.021 0.000 0.833 90 D CB -0.374 40.427 40.800 0.001 0.000 0.961 90 D HN 0.316 nan 8.370 nan 0.000 0.470 91 L N 0.983 122.314 121.223 0.179 0.000 2.083 91 L HA -0.082 4.260 4.340 0.003 0.000 0.209 91 L C 2.131 179.153 176.870 0.253 0.000 1.083 91 L CA 1.493 56.463 54.840 0.217 0.000 0.752 91 L CB -0.701 41.496 42.059 0.229 0.000 0.899 91 L HN -0.034 nan 8.230 nan 0.000 0.433 92 A N -0.475 122.454 122.820 0.183 0.000 1.908 92 A HA -0.261 4.060 4.320 0.003 0.000 0.218 92 A C 2.400 180.076 177.584 0.153 0.000 1.181 92 A CA 2.256 54.387 52.037 0.158 0.000 0.627 92 A CB -0.939 18.114 19.000 0.088 0.000 0.818 92 A HN 0.533 nan 8.150 nan 0.000 0.445 93 I N -0.825 119.815 120.570 0.117 0.000 2.439 93 I HA -0.140 4.032 4.170 0.003 0.000 0.251 93 I C 2.032 178.230 176.117 0.135 0.000 1.139 93 I CA 1.096 62.462 61.300 0.109 0.000 1.438 93 I CB -0.112 37.931 38.000 0.072 0.000 1.085 93 I HN 0.330 nan 8.210 nan 0.000 0.427 94 E N 0.050 120.333 120.200 0.140 0.000 2.152 94 E HA -0.206 4.146 4.350 0.003 0.000 0.192 94 E C 1.937 178.545 176.600 0.014 0.000 0.983 94 E CA 1.107 57.565 56.400 0.097 0.000 0.818 94 E CB -0.289 29.471 29.700 0.101 0.000 0.758 94 E HN 0.555 nan 8.360 nan 0.000 0.467 95 Y N 1.889 122.238 120.300 0.082 0.000 2.293 95 Y HA -0.110 4.442 4.550 0.003 0.000 0.291 95 Y C 2.168 178.091 175.900 0.038 0.000 1.137 95 Y CA 1.137 59.269 58.100 0.053 0.000 1.202 95 Y CB -0.001 38.482 38.460 0.039 0.000 0.990 95 Y HN 0.101 nan 8.280 nan 0.000 0.537 96 E N -0.909 119.398 120.200 0.179 0.000 2.150 96 E HA -0.149 4.202 4.350 0.003 0.000 0.193 96 E C 2.224 178.877 176.600 0.088 0.000 0.985 96 E CA 1.227 57.687 56.400 0.100 0.000 0.814 96 E CB -0.187 29.542 29.700 0.049 0.000 0.752 96 E HN 0.225 nan 8.360 nan 0.000 0.466 97 V N 1.090 121.060 119.914 0.094 0.000 2.307 97 V HA -0.250 3.872 4.120 0.003 0.000 0.245 97 V C 2.200 178.324 176.094 0.049 0.000 1.045 97 V CA 1.313 63.658 62.300 0.075 0.000 1.024 97 V CB -0.339 31.531 31.823 0.078 0.000 0.651 97 V HN 0.188 nan 8.190 nan 0.000 0.449 98 L N -0.050 121.199 121.223 0.042 0.000 2.013 98 L HA -0.240 4.102 4.340 0.003 0.000 0.212 98 L C 2.454 179.361 176.870 0.061 0.000 1.073 98 L CA 2.040 56.905 54.840 0.042 0.000 0.753 98 L CB -0.804 41.283 42.059 0.046 0.000 0.890 98 L HN 0.368 nan 8.230 nan 0.000 0.432 99 E N -1.219 119.031 120.200 0.083 0.000 2.160 99 E HA -0.265 4.087 4.350 0.003 0.000 0.195 99 E C 2.338 178.963 176.600 0.041 0.000 0.991 99 E CA 1.155 57.592 56.400 0.062 0.000 0.810 99 E CB -0.084 29.649 29.700 0.056 0.000 0.742 99 E HN 0.350 nan 8.360 nan 0.000 0.466 100 R N 0.528 121.053 120.500 0.042 0.000 2.066 100 R HA -0.021 4.320 4.340 0.003 0.000 0.224 100 R C 2.242 178.560 176.300 0.029 0.000 1.122 100 R CA 0.685 56.808 56.100 0.037 0.000 0.974 100 R CB -0.037 30.293 30.300 0.050 0.000 0.871 100 R HN 0.140 nan 8.270 nan 0.000 0.435 101 L N 0.689 121.927 121.223 0.025 0.000 2.156 101 L HA -0.070 4.271 4.340 0.003 0.000 0.208 101 L C 2.344 179.219 176.870 0.009 0.000 1.095 101 L CA 1.136 55.983 54.840 0.011 0.000 0.770 101 L CB -0.286 41.771 42.059 -0.002 0.000 0.914 101 L HN 0.211 nan 8.230 nan 0.000 0.439 102 K N 0.324 120.733 120.400 0.015 0.000 1.991 102 K HA -0.155 4.166 4.320 0.003 0.000 0.212 102 K C -0.305 176.302 176.600 0.013 0.000 1.049 102 K CA 1.693 57.989 56.287 0.015 0.000 0.932 102 K CB -1.108 31.406 32.500 0.024 0.000 0.717 102 K HN 0.285 nan 8.250 nan 0.000 0.441 103 P HA -0.103 nan 4.420 nan 0.000 0.221 103 P C 1.402 178.708 177.300 0.011 0.000 1.150 103 P CA 1.534 64.642 63.100 0.013 0.000 0.800 103 P CB -0.138 31.570 31.700 0.014 0.000 0.787 104 G N 0.798 109.605 108.800 0.012 0.000 2.446 104 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 104 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 104 G C 1.662 176.565 174.900 0.006 0.000 1.168 104 G CA 0.642 45.749 45.100 0.011 0.000 0.771 104 G HN 0.237 nan 8.290 nan 0.000 0.551 105 I N 0.222 120.794 120.570 0.002 0.000 2.179 105 I HA -0.176 3.996 4.170 0.003 0.000 0.242 105 I C 2.823 178.941 176.117 0.001 0.000 1.088 105 I CA 0.612 61.912 61.300 -0.001 0.000 1.357 105 I CB -0.266 37.731 38.000 -0.005 0.000 1.051 105 I HN 0.036 nan 8.210 nan 0.000 0.409 106 V N 0.911 120.827 119.914 0.003 0.000 2.332 106 V HA -0.309 3.813 4.120 0.003 0.000 0.248 106 V C 2.337 178.434 176.094 0.005 0.000 1.055 106 V CA 2.042 64.344 62.300 0.004 0.000 1.038 106 V CB -0.517 31.309 31.823 0.006 0.000 0.651 106 V HN 0.442 nan 8.190 nan 0.000 0.450 107 L N -0.734 120.493 121.223 0.006 0.000 2.056 107 L HA -0.189 4.153 4.340 0.003 0.000 0.207 107 L C 2.508 179.381 176.870 0.006 0.000 1.078 107 L CA 1.962 56.806 54.840 0.007 0.000 0.749 107 L CB -0.423 41.641 42.059 0.009 0.000 0.901 107 L HN 0.373 nan 8.230 nan 0.000 0.433 108 C N 0.369 119.671 119.300 0.005 0.000 2.401 108 C HA -0.177 4.285 4.460 0.003 0.000 0.276 108 C C 2.799 177.791 174.990 0.003 0.000 1.233 108 C CA 1.243 60.263 59.018 0.004 0.000 1.753 108 C CB -1.258 26.483 27.740 0.002 0.000 2.029 108 C HN 0.530 nan 8.230 nan 0.000 0.478 109 R N 0.990 121.491 120.500 0.002 0.000 2.119 109 R HA -0.080 4.262 4.340 0.003 0.000 0.222 109 R C 2.226 178.528 176.300 0.003 0.000 1.088 109 R CA 1.281 57.383 56.100 0.002 0.000 0.984 109 R CB -0.476 29.824 30.300 0.001 0.000 0.884 109 R HN 0.759 nan 8.270 nan 0.000 0.447 110 E N 1.282 121.484 120.200 0.003 0.000 2.152 110 E HA -0.135 4.216 4.350 0.003 0.000 0.192 110 E C 1.067 177.670 176.600 0.004 0.000 0.983 110 E CA 0.801 57.203 56.400 0.004 0.000 0.818 110 E CB 0.020 29.722 29.700 0.004 0.000 0.758 110 E HN -0.018 nan 8.360 nan 0.000 0.467 111 K N 0.734 121.137 120.400 0.004 0.000 2.574 111 K HA -0.064 4.258 4.320 0.003 0.000 0.193 111 K C 0.389 176.992 176.600 0.004 0.000 1.035 111 K CA 0.577 56.867 56.287 0.005 0.000 0.982 111 K CB -0.220 32.283 32.500 0.005 0.000 0.795 111 K HN 0.361 nan 8.250 nan 0.000 0.491 112 Q N 0.091 119.893 119.800 0.003 0.000 2.503 112 Q HA -0.185 4.157 4.340 0.003 0.000 0.267 112 Q C -0.526 175.475 176.000 0.003 0.000 1.030 112 Q CA 0.761 56.565 55.803 0.003 0.000 1.041 112 Q CB -1.673 27.067 28.738 0.003 0.000 1.406 112 Q HN 0.200 nan 8.270 nan 0.000 0.524 113 D N -0.345 120.056 120.400 0.003 0.000 2.638 113 D HA 0.464 5.105 4.640 0.003 0.000 0.245 113 D C 0.949 177.250 176.300 0.001 0.000 1.176 113 D CA 0.558 54.560 54.000 0.002 0.000 0.996 113 D CB 0.305 41.107 40.800 0.003 0.000 1.012 113 D HN 0.306 nan 8.370 nan 0.000 0.515 114 A N 1.489 124.309 122.820 0.001 0.000 1.972 114 A HA -0.150 4.171 4.320 0.003 0.000 0.219 114 A C 2.084 179.667 177.584 -0.002 0.000 1.169 114 A CA 1.548 53.585 52.037 -0.001 0.000 0.635 114 A CB -0.296 18.704 19.000 -0.000 0.000 0.810 114 A HN 0.453 nan 8.150 nan 0.000 0.446 115 T N -0.293 114.261 114.554 -0.001 0.000 2.777 115 T HA -0.079 4.273 4.350 0.003 0.000 0.266 115 T C 2.224 176.922 174.700 -0.003 0.000 1.040 115 T CA 1.606 63.705 62.100 -0.001 0.000 1.141 115 T CB -0.251 68.617 68.868 0.000 0.000 0.868 115 T HN 0.467 nan 8.240 nan 0.000 0.444 116 S N 1.280 116.979 115.700 -0.001 0.000 2.383 116 S HA 0.043 4.514 4.470 0.003 0.000 0.227 116 S C 2.572 177.168 174.600 -0.007 0.000 1.026 116 S CA 0.791 58.990 58.200 -0.003 0.000 0.981 116 S CB -0.483 62.717 63.200 0.001 0.000 0.818 116 S HN 0.574 nan 8.310 nan 0.000 0.472 117 A N 1.836 124.653 122.820 -0.006 0.000 1.883 117 A HA -0.139 4.183 4.320 0.003 0.000 0.217 117 A C 2.137 179.713 177.584 -0.013 0.000 1.186 117 A CA 1.594 53.626 52.037 -0.008 0.000 0.624 117 A CB -0.500 18.497 19.000 -0.005 0.000 0.822 117 A HN 0.386 nan 8.150 nan 0.000 0.444 118 R N -1.133 119.360 120.500 -0.011 0.000 2.092 118 R HA -0.081 4.261 4.340 0.003 0.000 0.231 118 R C 2.049 178.337 176.300 -0.020 0.000 1.119 118 R CA 1.372 57.464 56.100 -0.013 0.000 0.970 118 R CB -0.362 29.933 30.300 -0.009 0.000 0.864 118 R HN 0.541 nan 8.270 nan 0.000 0.440 119 L N 0.269 121.480 121.223 -0.020 0.000 2.291 119 L HA -0.031 4.311 4.340 0.003 0.000 0.214 119 L C 1.351 178.192 176.870 -0.049 0.000 1.120 119 L CA 1.634 56.457 54.840 -0.028 0.000 0.799 119 L CB -0.086 41.963 42.059 -0.017 0.000 0.925 119 L HN 0.159 nan 8.230 nan 0.000 0.446 120 L N -1.130 120.068 121.223 -0.042 0.000 2.416 120 L HA 0.039 4.380 4.340 0.003 0.000 0.216 120 L C 2.273 179.110 176.870 -0.056 0.000 1.098 120 L CA 0.425 55.234 54.840 -0.052 0.000 0.840 120 L CB -0.150 41.891 42.059 -0.030 0.000 0.981 120 L HN 0.313 nan 8.230 nan 0.000 0.462 121 E N -0.365 119.809 120.200 -0.043 0.000 2.107 121 E HA -0.188 4.163 4.350 0.003 0.000 0.191 121 E C 2.134 178.702 176.600 -0.052 0.000 0.982 121 E CA 0.662 57.038 56.400 -0.039 0.000 0.809 121 E CB 0.119 29.804 29.700 -0.025 0.000 0.756 121 E HN 0.399 nan 8.360 nan 0.000 0.459 122 Q N 0.552 120.318 119.800 -0.057 0.000 2.030 122 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 122 Q C 2.381 178.311 176.000 -0.116 0.000 0.986 122 Q CA 1.271 57.036 55.803 -0.063 0.000 0.843 122 Q CB -0.321 28.387 28.738 -0.050 0.000 0.904 122 Q HN 0.396 nan 8.270 nan 0.000 0.420 123 I N 0.498 120.951 120.570 -0.195 0.000 2.179 123 I HA -0.282 3.889 4.170 0.003 0.000 0.242 123 I C 2.377 178.364 176.117 -0.217 0.000 1.088 123 I CA 0.529 61.606 61.300 -0.371 0.000 1.357 123 I CB -0.350 37.373 38.000 -0.461 0.000 1.051 123 I HN 0.147 nan 8.210 nan 0.000 0.409 124 L N 1.369 122.513 121.223 -0.131 0.000 1.997 124 L HA -0.269 4.073 4.340 0.003 0.000 0.216 124 L C 2.586 179.408 176.870 -0.080 0.000 1.074 124 L CA 2.385 57.175 54.840 -0.084 0.000 0.763 124 L CB -0.979 41.049 42.059 -0.053 0.000 0.890 124 L HN 0.242 nan 8.230 nan 0.000 0.434 125 A N -1.024 121.754 122.820 -0.071 0.000 1.877 125 A HA -0.245 4.077 4.320 0.003 0.000 0.216 125 A C 2.020 179.556 177.584 -0.079 0.000 1.186 125 A CA 1.890 53.893 52.037 -0.056 0.000 0.620 125 A CB -0.988 17.989 19.000 -0.038 0.000 0.822 125 A HN 0.552 nan 8.150 nan 0.000 0.443 126 D N -0.106 120.237 120.400 -0.095 0.000 2.133 126 D HA -0.142 4.500 4.640 0.003 0.000 0.195 126 D C 1.898 177.989 176.300 -0.347 0.000 0.997 126 D CA 1.468 55.378 54.000 -0.150 0.000 0.840 126 D CB -0.198 40.608 40.800 0.010 0.000 0.947 126 D HN 0.514 nan 8.370 nan 0.000 0.452 127 E N 0.437 120.507 120.200 -0.218 0.000 2.216 127 E HA -0.066 4.286 4.350 0.003 0.000 0.192 127 E C 1.934 178.475 176.600 -0.098 0.000 0.988 127 E CA 0.308 56.605 56.400 -0.171 0.000 0.834 127 E CB -0.098 29.575 29.700 -0.046 0.000 0.772 127 E HN 0.512 nan 8.360 nan 0.000 0.479 128 E N 0.522 120.668 120.200 -0.090 0.000 2.106 128 E HA -0.087 4.264 4.350 0.003 0.000 0.192 128 E C 1.926 178.518 176.600 -0.013 0.000 0.984 128 E CA 1.218 57.581 56.400 -0.060 0.000 0.806 128 E CB -0.023 29.649 29.700 -0.045 0.000 0.750 128 E HN 0.125 nan 8.360 nan 0.000 0.458 129 T N 0.168 114.712 114.554 -0.016 0.000 2.708 129 T HA -0.174 4.178 4.350 0.003 0.000 0.266 129 T C 1.533 176.358 174.700 0.208 0.000 1.037 129 T CA 1.377 63.516 62.100 0.065 0.000 1.146 129 T CB -0.440 68.456 68.868 0.047 0.000 0.865 129 T HN 0.381 nan 8.240 nan 0.000 0.435 130 H N 0.404 119.539 119.070 0.109 0.000 2.319 130 H HA -0.045 4.512 4.556 0.002 0.000 0.297 130 H C 2.335 177.771 175.328 0.180 0.000 1.097 130 H CA 1.240 57.395 56.048 0.179 0.000 1.285 130 H CB -0.265 29.605 29.762 0.181 0.000 1.368 130 H HN 0.247 nan 8.280 nan 0.000 0.495 131 I N 0.614 121.298 120.570 0.189 0.000 2.208 131 I HA -0.285 3.886 4.170 0.003 0.000 0.245 131 I C 2.332 178.489 176.117 0.066 0.000 1.097 131 I CA 1.532 62.858 61.300 0.043 0.000 1.363 131 I CB -0.161 37.721 38.000 -0.196 0.000 1.051 131 I HN 0.281 nan 8.210 nan 0.000 0.413 132 D N -0.001 120.450 120.400 0.085 0.000 2.084 132 D HA -0.294 4.348 4.640 0.003 0.000 0.194 132 D C 2.143 178.492 176.300 0.082 0.000 0.990 132 D CA 1.492 55.537 54.000 0.074 0.000 0.826 132 D CB -0.235 40.613 40.800 0.079 0.000 0.971 132 D HN 0.393 nan 8.370 nan 0.000 0.453 133 Y N 0.798 121.117 120.300 0.031 0.000 2.097 133 Y HA -0.203 4.349 4.550 0.003 0.000 0.282 133 Y C 1.999 177.838 175.900 -0.103 0.000 1.152 133 Y CA 1.718 59.809 58.100 -0.015 0.000 1.136 133 Y CB -0.505 37.980 38.460 0.043 0.000 0.975 133 Y HN 0.042 nan 8.280 nan 0.000 0.498 134 L N 0.225 121.361 121.223 -0.145 0.000 2.017 134 L HA -0.222 4.120 4.340 0.003 0.000 0.208 134 L C 2.496 179.165 176.870 -0.335 0.000 1.073 134 L CA 1.943 56.593 54.840 -0.316 0.000 0.745 134 L CB -0.662 41.436 42.059 0.065 0.000 0.894 134 L HN 0.264 nan 8.230 nan 0.000 0.432 135 E N -0.558 119.557 120.200 -0.141 0.000 2.110 135 E HA -0.192 4.160 4.350 0.003 0.000 0.193 135 E C 2.119 178.614 176.600 -0.175 0.000 0.988 135 E CA 1.741 58.081 56.400 -0.100 0.000 0.804 135 E CB -0.095 29.604 29.700 -0.002 0.000 0.745 135 E HN 0.474 nan 8.360 nan 0.000 0.458 136 T N 1.124 115.549 114.554 -0.215 0.000 2.777 136 T HA -0.139 4.212 4.350 0.003 0.000 0.266 136 T C 1.749 176.261 174.700 -0.314 0.000 1.040 136 T CA 0.883 62.856 62.100 -0.211 0.000 1.141 136 T CB -0.080 68.697 68.868 -0.152 0.000 0.868 136 T HN 0.065 nan 8.240 nan 0.000 0.444 137 Q N 1.076 120.532 119.800 -0.574 0.000 2.061 137 Q HA 0.018 4.359 4.340 0.003 0.000 0.204 137 Q C 2.477 178.139 176.000 -0.563 0.000 0.984 137 Q CA 1.236 56.633 55.803 -0.676 0.000 0.846 137 Q CB -0.920 26.994 28.738 -1.374 0.000 0.902 137 Q HN 0.484 nan 8.270 nan 0.000 0.421 138 L N 0.534 121.479 121.223 -0.464 0.000 2.083 138 L HA -0.223 4.119 4.340 0.003 0.000 0.209 138 L C 2.552 179.298 176.870 -0.207 0.000 1.083 138 L CA 1.292 55.968 54.840 -0.274 0.000 0.752 138 L CB -0.429 41.538 42.059 -0.153 0.000 0.899 138 L HN 0.247 nan 8.230 nan 0.000 0.433 139 Q N -0.293 119.402 119.800 -0.176 0.000 2.079 139 Q HA -0.164 4.178 4.340 0.003 0.000 0.200 139 Q C 2.423 178.359 176.000 -0.105 0.000 0.974 139 Q CA 1.204 56.938 55.803 -0.116 0.000 0.840 139 Q CB -0.147 28.540 28.738 -0.085 0.000 0.898 139 Q HN 0.500 nan 8.270 nan 0.000 0.430 140 L N 0.097 121.250 121.223 -0.117 0.000 2.046 140 L HA -0.212 4.129 4.340 0.003 0.000 0.208 140 L C 2.450 179.297 176.870 -0.039 0.000 1.077 140 L CA 1.069 55.892 54.840 -0.028 0.000 0.747 140 L CB -0.277 41.840 42.059 0.096 0.000 0.896 140 L HN 0.383 nan 8.230 nan 0.000 0.432 141 M N -0.700 118.746 119.600 -0.257 0.000 2.108 141 M HA -0.254 4.227 4.480 0.003 0.000 0.261 141 M C 1.759 177.992 176.300 -0.111 0.000 1.066 141 M CA 1.647 56.784 55.300 -0.272 0.000 1.107 141 M CB -0.596 31.742 32.600 -0.436 0.000 1.356 141 M HN 0.231 nan 8.290 nan 0.000 0.406 142 D N 0.555 120.893 120.400 -0.103 0.000 2.117 142 D HA -0.120 4.521 4.640 0.003 0.000 0.197 142 D C 1.931 178.210 176.300 -0.034 0.000 0.987 142 D CA 1.301 55.264 54.000 -0.062 0.000 0.829 142 D CB -0.222 40.542 40.800 -0.060 0.000 0.961 142 D HN 0.398 nan 8.370 nan 0.000 0.460 143 K N 0.095 120.480 120.400 -0.025 0.000 2.062 143 K HA 0.037 4.359 4.320 0.003 0.000 0.205 143 K C 2.269 178.876 176.600 0.011 0.000 1.051 143 K CA 0.584 56.868 56.287 -0.005 0.000 0.941 143 K CB 0.050 32.548 32.500 -0.003 0.000 0.719 143 K HN 0.137 nan 8.250 nan 0.000 0.440 144 L N -0.204 121.040 121.223 0.034 0.000 2.249 144 L HA 0.125 4.467 4.340 0.003 0.000 0.207 144 L C 0.833 177.729 176.870 0.042 0.000 1.090 144 L CA 0.240 55.111 54.840 0.052 0.000 0.802 144 L CB -0.389 41.733 42.059 0.104 0.000 0.947 144 L HN 0.343 nan 8.230 nan 0.000 0.453 145 G N 0.276 109.093 108.800 0.029 0.000 2.675 145 G HA2 -0.186 3.776 3.960 0.003 0.000 0.686 145 G HA3 -0.186 3.776 3.960 0.003 0.000 0.686 145 G C -0.413 174.509 174.900 0.035 0.000 1.215 145 G CA -0.303 44.807 45.100 0.016 0.000 0.777 145 G HN 0.055 nan 8.290 nan 0.000 0.638 146 D N 0.590 120.992 120.400 0.004 0.000 2.092 146 D HA -0.028 4.613 4.640 0.003 0.000 0.193 146 D C 2.832 179.162 176.300 0.050 0.000 0.994 146 D CA 2.690 56.690 54.000 0.000 0.000 0.828 146 D CB -0.467 40.308 40.800 -0.042 0.000 0.963 146 D HN 0.994 nan 8.370 nan 0.000 0.450 147 A N 0.602 123.446 122.820 0.040 0.000 1.883 147 A HA -0.159 4.163 4.320 0.003 0.000 0.217 147 A C 2.107 179.735 177.584 0.073 0.000 1.186 147 A CA 1.115 53.185 52.037 0.055 0.000 0.624 147 A CB -0.829 18.194 19.000 0.039 0.000 0.822 147 A HN 0.215 nan 8.150 nan 0.000 0.444 148 L N -1.634 119.629 121.223 0.067 0.000 2.083 148 L HA -0.135 4.207 4.340 0.003 0.000 0.209 148 L C 2.264 179.175 176.870 0.068 0.000 1.083 148 L CA 2.157 57.033 54.840 0.059 0.000 0.752 148 L CB -1.238 40.851 42.059 0.050 0.000 0.899 148 L HN 0.584 nan 8.230 nan 0.000 0.433 149 Y N -0.020 120.269 120.300 -0.018 0.000 2.114 149 Y HA -0.219 4.333 4.550 0.003 0.000 0.284 149 Y C 2.443 178.321 175.900 -0.036 0.000 1.143 149 Y CA 2.050 60.134 58.100 -0.027 0.000 1.135 149 Y CB -0.460 37.975 38.460 -0.040 0.000 0.980 149 Y HN 0.194 nan 8.280 nan 0.000 0.499 150 A N 0.859 123.770 122.820 0.152 0.000 1.927 150 A HA -0.293 4.029 4.320 0.003 0.000 0.220 150 A C 2.340 179.963 177.584 0.065 0.000 1.185 150 A CA 2.321 54.354 52.037 -0.008 0.000 0.639 150 A CB -1.660 17.351 19.000 0.018 0.000 0.820 150 A HN 0.679 nan 8.150 nan 0.000 0.451 151 A N -1.378 121.483 122.820 0.069 0.000 2.172 151 A HA -0.083 4.239 4.320 0.003 0.000 0.216 151 A C 1.782 179.373 177.584 0.011 0.000 1.154 151 A CA 1.390 53.469 52.037 0.071 0.000 0.701 151 A CB -0.261 18.770 19.000 0.052 0.000 0.789 151 A HN 0.534 nan 8.150 nan 0.000 0.465 152 Q N -1.351 118.394 119.800 -0.091 0.000 2.403 152 Q HA 0.080 4.422 4.340 0.003 0.000 0.203 152 Q C 1.141 177.080 176.000 -0.101 0.000 0.932 152 Q CA 0.460 56.186 55.803 -0.129 0.000 0.945 152 Q CB -0.486 28.112 28.738 -0.234 0.000 1.045 152 Q HN 0.691 nan 8.270 nan 0.000 0.511 153 C N 0.408 119.693 119.300 -0.026 0.000 3.038 153 C HA 0.290 4.751 4.460 0.003 0.000 0.279 153 C C 1.085 176.214 174.990 0.232 0.000 1.276 153 C CA -0.648 58.420 59.018 0.084 0.000 1.697 153 C CB -0.435 27.338 27.740 0.055 0.000 2.032 153 C HN 0.220 nan 8.230 nan 0.000 0.636 154 V N -0.225 119.803 119.914 0.191 0.000 2.994 154 V HA 0.832 4.954 4.120 0.003 0.000 0.318 154 V C 0.144 176.286 176.094 0.080 0.000 1.085 154 V CA -0.401 61.988 62.300 0.149 0.000 0.998 154 V CB 1.371 33.269 31.823 0.125 0.000 1.063 154 V HN 0.261 nan 8.190 nan 0.000 0.447 155 S N 2.086 117.819 115.700 0.055 0.000 2.707 155 S HA 0.634 5.106 4.470 0.003 0.000 0.276 155 S C -0.229 174.387 174.600 0.027 0.000 1.179 155 S CA -1.016 57.206 58.200 0.037 0.000 0.992 155 S CB 0.849 64.067 63.200 0.030 0.000 1.030 155 S HN 0.857 nan 8.310 nan 0.000 0.554 156 R N 1.502 122.015 120.500 0.021 0.000 2.310 156 R HA 0.475 4.817 4.340 0.003 0.000 0.324 156 R C -2.551 173.756 176.300 0.012 0.000 0.955 156 R CA -1.512 54.598 56.100 0.016 0.000 0.830 156 R CB 0.193 30.501 30.300 0.014 0.000 1.154 156 R HN 0.613 nan 8.270 nan 0.000 0.458 157 P HA 0.307 nan 4.420 nan 0.000 0.274 157 P C -2.655 174.649 177.300 0.007 0.000 1.231 157 P CA -1.683 61.421 63.100 0.007 0.000 0.790 157 P CB 0.016 31.719 31.700 0.004 0.000 0.951 158 P HA 0.135 nan 4.420 nan 0.000 0.266 158 P C 0.418 177.710 177.300 -0.013 0.000 1.195 158 P CA 0.429 63.527 63.100 -0.003 0.000 0.768 158 P CB 0.347 32.038 31.700 -0.015 0.000 0.838 159 G N 0.996 109.787 108.800 -0.015 0.000 3.008 159 G HA2 0.718 4.680 3.960 0.003 0.000 0.181 159 G HA3 0.718 4.680 3.960 0.003 0.000 0.181 159 G C -0.875 174.006 174.900 -0.031 0.000 1.309 159 G CA -0.432 44.659 45.100 -0.015 0.000 1.009 159 G HN 0.628 nan 8.290 nan 0.000 0.584 160 S N -2.412 113.273 115.700 -0.025 0.000 2.611 160 S HA 0.695 5.167 4.470 0.003 0.000 0.268 160 S C 0.137 174.720 174.600 -0.029 0.000 1.156 160 S CA 0.103 58.283 58.200 -0.034 0.000 0.817 160 S CB 0.834 64.015 63.200 -0.032 0.000 1.122 160 S HN 2.168 nan 8.310 nan 0.000 0.466 161 A N 0.000 122.796 122.820 -0.040 0.000 2.254 161 A HA 0.000 4.322 4.320 0.003 0.000 0.244 161 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 161 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486