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 1eh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 T N -2.861 111.637 114.554 -0.092 0.000 2.905 2 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 2 T C 0.728 175.300 174.700 -0.214 0.000 1.031 2 T CA -0.940 61.089 62.100 -0.119 0.000 1.002 2 T CB 1.728 70.537 68.868 -0.098 0.000 1.200 2 T HN 0.167 nan 8.240 nan 0.000 0.560 3 L N 0.733 121.791 121.223 -0.274 0.000 2.012 3 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 3 L C 2.793 179.116 176.870 -0.912 0.000 1.073 3 L CA 1.888 56.391 54.840 -0.562 0.000 0.748 3 L CB -0.984 40.815 42.059 -0.433 0.000 0.891 3 L HN 0.856 nan 8.230 nan 0.000 0.431 4 K N -0.401 119.706 120.400 -0.487 0.000 2.103 4 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 4 K C 1.867 178.359 176.600 -0.180 0.000 1.048 4 K CA 1.747 57.880 56.287 -0.257 0.000 0.930 4 K CB 0.001 32.457 32.500 -0.073 0.000 0.716 4 K HN 0.450 nan 8.250 nan 0.000 0.444 5 E N 0.459 120.552 120.200 -0.178 0.000 2.216 5 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 5 E C 2.044 178.571 176.600 -0.123 0.000 0.988 5 E CA 0.370 56.704 56.400 -0.111 0.000 0.834 5 E CB 0.029 29.677 29.700 -0.088 0.000 0.772 5 E HN 0.315 nan 8.360 nan 0.000 0.479 6 L N 0.429 121.529 121.223 -0.206 0.000 2.027 6 L HA -0.197 4.142 4.340 -0.000 0.000 0.206 6 L C 2.191 179.055 176.870 -0.010 0.000 1.074 6 L CA 1.319 56.071 54.840 -0.147 0.000 0.745 6 L CB -0.195 41.730 42.059 -0.223 0.000 0.898 6 L HN 0.161 nan 8.230 nan 0.000 0.433 7 Y N -0.080 120.200 120.300 -0.033 0.000 2.114 7 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 7 Y C 2.735 178.606 175.900 -0.048 0.000 1.143 7 Y CA 0.721 58.804 58.100 -0.028 0.000 1.135 7 Y CB -1.547 36.909 38.460 -0.008 0.000 0.980 7 Y HN 0.205 nan 8.280 nan 0.000 0.499 8 A N 0.092 122.980 122.820 0.113 0.000 1.917 8 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 8 A C 2.296 179.841 177.584 -0.066 0.000 1.182 8 A CA 2.117 54.170 52.037 0.026 0.000 0.633 8 A CB -0.879 18.124 19.000 0.004 0.000 0.819 8 A HN 0.573 nan 8.150 nan 0.000 0.448 9 E N -0.979 119.149 120.200 -0.121 0.000 2.072 9 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 9 E C 1.989 178.334 176.600 -0.426 0.000 0.985 9 E CA 1.581 57.797 56.400 -0.308 0.000 0.801 9 E CB -0.175 29.372 29.700 -0.256 0.000 0.750 9 E HN 0.554 nan 8.360 nan 0.000 0.452 10 T N 0.925 115.369 114.554 -0.184 0.000 2.708 10 T HA -0.182 4.167 4.350 -0.000 0.000 0.266 10 T C 1.869 176.464 174.700 -0.175 0.000 1.037 10 T CA 1.374 63.401 62.100 -0.120 0.000 1.146 10 T CB -0.279 68.591 68.868 0.004 0.000 0.865 10 T HN 0.167 nan 8.240 nan 0.000 0.435 11 R N 0.644 121.077 120.500 -0.110 0.000 2.120 11 R HA -0.082 4.257 4.340 -0.000 0.000 0.234 11 R C 2.722 178.926 176.300 -0.160 0.000 1.123 11 R CA 1.588 57.628 56.100 -0.101 0.000 0.975 11 R CB -0.462 29.886 30.300 0.079 0.000 0.866 11 R HN 0.335 nan 8.270 nan 0.000 0.446 12 S N -0.232 115.379 115.700 -0.148 0.000 2.345 12 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 12 S C 1.799 176.357 174.600 -0.069 0.000 1.031 12 S CA 1.098 59.232 58.200 -0.110 0.000 0.996 12 S CB -0.274 62.831 63.200 -0.157 0.000 0.882 12 S HN 0.495 nan 8.310 nan 0.000 0.445 13 H N 1.239 120.238 119.070 -0.118 0.000 2.267 13 H HA -0.020 4.536 4.556 -0.000 0.000 0.297 13 H C 2.293 177.497 175.328 -0.206 0.000 1.080 13 H CA 1.873 57.845 56.048 -0.127 0.000 1.278 13 H CB -0.969 28.730 29.762 -0.104 0.000 1.365 13 H HN 0.428 nan 8.280 nan 0.000 0.489 14 M N 0.162 119.611 119.600 -0.252 0.000 2.106 14 M HA -0.249 4.231 4.480 -0.000 0.000 0.259 14 M C 2.434 178.458 176.300 -0.460 0.000 1.068 14 M CA 1.874 56.846 55.300 -0.546 0.000 1.100 14 M CB -0.199 31.677 32.600 -1.206 0.000 1.351 14 M HN 0.164 nan 8.290 nan 0.000 0.404 15 Q N 0.831 120.417 119.800 -0.356 0.000 2.124 15 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 15 Q C 1.679 177.723 176.000 0.074 0.000 0.977 15 Q CA 1.823 57.683 55.803 0.095 0.000 0.850 15 Q CB -0.026 28.808 28.738 0.159 0.000 0.901 15 Q HN 0.227 nan 8.270 nan 0.000 0.429 16 K N -0.776 119.637 120.400 0.021 0.000 2.097 16 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 16 K C 2.148 178.757 176.600 0.016 0.000 1.050 16 K CA 1.325 57.627 56.287 0.026 0.000 0.938 16 K CB -0.139 32.376 32.500 0.025 0.000 0.718 16 K HN 0.113 nan 8.250 nan 0.000 0.442 17 S N 0.628 116.330 115.700 0.002 0.000 2.387 17 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 17 S C 1.638 176.267 174.600 0.049 0.000 1.026 17 S CA 0.735 58.941 58.200 0.010 0.000 0.972 17 S CB -0.207 62.988 63.200 -0.008 0.000 0.814 17 S HN 0.157 nan 8.310 nan 0.000 0.477 18 L N 2.057 123.336 121.223 0.094 0.000 2.131 18 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 18 L C 1.969 178.895 176.870 0.093 0.000 1.092 18 L CA 1.683 56.607 54.840 0.139 0.000 0.759 18 L CB -0.476 41.741 42.059 0.263 0.000 0.903 18 L HN 0.263 nan 8.230 nan 0.000 0.435 19 E N -1.556 118.690 120.200 0.077 0.000 2.112 19 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 19 E C 2.179 178.807 176.600 0.046 0.000 0.979 19 E CA 1.064 57.499 56.400 0.059 0.000 0.814 19 E CB -0.047 29.682 29.700 0.048 0.000 0.762 19 E HN 0.334 nan 8.360 nan 0.000 0.460 20 V N 1.601 121.530 119.914 0.024 0.000 2.490 20 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 20 V C 2.232 178.329 176.094 0.005 0.000 1.061 20 V CA 1.266 63.572 62.300 0.009 0.000 1.064 20 V CB -0.277 31.541 31.823 -0.008 0.000 0.670 20 V HN 0.234 nan 8.190 nan 0.000 0.461 21 L N 0.342 121.568 121.223 0.006 0.000 2.027 21 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 21 L C 2.329 179.175 176.870 -0.039 0.000 1.074 21 L CA 1.905 56.730 54.840 -0.025 0.000 0.745 21 L CB -0.752 41.326 42.059 0.032 0.000 0.898 21 L HN 0.359 nan 8.230 nan 0.000 0.433 22 E N -1.092 119.118 120.200 0.016 0.000 2.085 22 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 22 E C 2.096 178.702 176.600 0.008 0.000 0.994 22 E CA 1.424 57.836 56.400 0.021 0.000 0.801 22 E CB -0.458 29.273 29.700 0.050 0.000 0.743 22 E HN 0.666 nan 8.360 nan 0.000 0.453 23 H N 1.356 120.386 119.070 -0.067 0.000 2.267 23 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 23 H C 1.699 176.927 175.328 -0.167 0.000 1.080 23 H CA 1.985 57.985 56.048 -0.081 0.000 1.278 23 H CB -0.099 29.612 29.762 -0.085 0.000 1.365 23 H HN 0.188 nan 8.280 nan 0.000 0.489 24 N N 0.116 118.615 118.700 -0.335 0.000 2.192 24 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 24 N C 2.177 177.354 175.510 -0.555 0.000 1.013 24 N CA 0.951 53.565 53.050 -0.727 0.000 0.863 24 N CB 0.068 37.745 38.487 -1.350 0.000 0.990 24 N HN 0.332 nan 8.380 nan 0.000 0.430 25 L N 0.322 121.374 121.223 -0.285 0.000 2.102 25 L HA 0.044 4.384 4.340 -0.000 0.000 0.202 25 L C 2.493 179.325 176.870 -0.065 0.000 1.076 25 L CA 0.462 55.249 54.840 -0.089 0.000 0.761 25 L CB -0.446 41.598 42.059 -0.024 0.000 0.921 25 L HN 0.132 nan 8.230 nan 0.000 0.444 26 A N 0.323 123.094 122.820 -0.082 0.000 2.125 26 A HA -0.085 4.234 4.320 -0.000 0.000 0.219 26 A C 1.990 179.540 177.584 -0.056 0.000 1.156 26 A CA 1.423 53.435 52.037 -0.041 0.000 0.671 26 A CB -0.914 18.085 19.000 -0.001 0.000 0.794 26 A HN 0.455 nan 8.150 nan 0.000 0.459 27 G N -0.861 107.853 108.800 -0.144 0.000 3.314 27 G HA2 0.433 4.393 3.960 -0.000 0.000 0.238 27 G HA3 0.433 4.393 3.960 -0.000 0.000 0.238 27 G C 0.127 175.006 174.900 -0.035 0.000 1.184 27 G CA -0.237 44.786 45.100 -0.128 0.000 0.806 27 G HN 0.354 nan 8.290 nan 0.000 0.536 28 L N 0.204 121.425 121.223 -0.002 0.000 2.346 28 L HA 0.468 4.807 4.340 -0.000 0.000 0.276 28 L C -0.071 176.813 176.870 0.024 0.000 1.006 28 L CA -1.141 53.720 54.840 0.034 0.000 0.817 28 L CB 2.233 44.334 42.059 0.069 0.000 1.272 28 L HN 0.012 nan 8.230 nan 0.000 0.421 29 R N 1.465 121.979 120.500 0.024 0.000 2.387 29 R HA 0.106 4.446 4.340 -0.000 0.000 0.321 29 R C 0.797 177.108 176.300 0.018 0.000 1.174 29 R CA -0.176 55.935 56.100 0.018 0.000 1.002 29 R CB -0.032 30.278 30.300 0.016 0.000 1.028 29 R HN 0.707 nan 8.270 nan 0.000 0.482 30 T N -0.873 113.691 114.554 0.017 0.000 5.193 30 T HA 0.004 4.354 4.350 -0.000 0.000 0.380 30 T C 1.760 176.467 174.700 0.013 0.000 1.047 30 T CA 0.208 62.318 62.100 0.016 0.000 0.901 30 T CB -0.169 68.707 68.868 0.014 0.000 1.613 30 T HN 0.496 nan 8.240 nan 0.000 0.435 31 G N -0.293 108.514 108.800 0.011 0.000 2.776 31 G HA2 0.058 4.017 3.960 -0.000 0.000 0.209 31 G HA3 0.058 4.017 3.960 -0.000 0.000 0.209 31 G C 0.786 175.691 174.900 0.009 0.000 1.145 31 G CA 0.276 45.382 45.100 0.009 0.000 0.791 31 G HN 0.823 nan 8.290 nan 0.000 0.530 32 R N -1.899 118.607 120.500 0.010 0.000 3.977 32 R HA -0.285 4.054 4.340 -0.000 0.000 0.428 32 R C 1.742 178.048 176.300 0.009 0.000 1.079 32 R CA 0.862 56.968 56.100 0.010 0.000 1.269 32 R CB -2.229 28.077 30.300 0.010 0.000 1.856 32 R HN 0.474 nan 8.270 nan 0.000 0.551 33 A N 1.015 123.840 122.820 0.009 0.000 2.248 33 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 33 A C 0.591 178.179 177.584 0.007 0.000 1.174 33 A CA 0.565 52.607 52.037 0.009 0.000 0.750 33 A CB -0.284 18.721 19.000 0.008 0.000 0.780 33 A HN 0.384 nan 8.150 nan 0.000 0.478 34 N N 0.430 119.134 118.700 0.006 0.000 2.497 34 N HA 0.239 4.979 4.740 -0.000 0.000 0.271 34 N C -1.468 174.041 175.510 -0.002 0.000 1.142 34 N CA -1.389 51.662 53.050 0.002 0.000 0.965 34 N CB 1.208 39.697 38.487 0.003 0.000 1.077 34 N HN 0.104 nan 8.380 nan 0.000 0.462 35 P HA -0.017 nan 4.420 nan 0.000 0.222 35 P C 0.474 177.760 177.300 -0.025 0.000 1.157 35 P CA 0.580 63.671 63.100 -0.014 0.000 0.816 35 P CB 0.240 31.932 31.700 -0.014 0.000 0.813 36 A N 0.280 123.083 122.820 -0.028 0.000 2.125 36 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 36 A C 2.116 179.677 177.584 -0.037 0.000 1.156 36 A CA 0.987 52.993 52.037 -0.051 0.000 0.671 36 A CB -1.561 17.413 19.000 -0.042 0.000 0.794 36 A HN 0.160 nan 8.150 nan 0.000 0.459 37 L N -0.475 120.742 121.223 -0.010 0.000 2.042 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 37 L C 1.789 178.668 176.870 0.014 0.000 1.076 37 L CA 1.888 56.735 54.840 0.010 0.000 0.749 37 L CB -0.305 41.760 42.059 0.009 0.000 0.893 37 L HN 0.424 nan 8.230 nan 0.000 0.432 38 L N -0.828 120.391 121.223 -0.006 0.000 2.628 38 L HA 0.068 4.408 4.340 -0.000 0.000 0.229 38 L C 1.965 178.822 176.870 -0.021 0.000 1.137 38 L CA -0.032 54.804 54.840 -0.005 0.000 0.909 38 L CB -0.389 41.662 42.059 -0.014 0.000 1.137 38 L HN 0.358 nan 8.230 nan 0.000 0.470 39 L N -2.233 118.951 121.223 -0.065 0.000 2.044 39 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 39 L C 2.435 179.243 176.870 -0.103 0.000 1.075 39 L CA 1.775 56.541 54.840 -0.122 0.000 0.747 39 L CB -1.039 40.886 42.059 -0.224 0.000 0.903 39 L HN 0.107 nan 8.230 nan 0.000 0.435 40 H N 0.407 119.485 119.070 0.014 0.000 2.521 40 H HA 0.159 4.715 4.556 -0.000 0.000 0.286 40 H C 0.330 175.669 175.328 0.018 0.000 1.034 40 H CA 0.128 56.189 56.048 0.021 0.000 1.278 40 H CB -0.260 29.516 29.762 0.024 0.000 1.386 40 H HN 0.233 nan 8.280 nan 0.000 0.567 41 L N 2.587 123.878 121.223 0.113 0.000 2.745 41 L HA -0.085 4.255 4.340 -0.000 0.000 0.273 41 L C 0.778 177.689 176.870 0.068 0.000 1.156 41 L CA 0.685 55.568 54.840 0.072 0.000 0.982 41 L CB -0.242 41.840 42.059 0.039 0.000 1.295 41 L HN -0.109 nan 8.230 nan 0.000 0.483 42 K N 2.742 123.187 120.400 0.074 0.000 2.383 42 K HA 0.306 4.626 4.320 -0.000 0.000 0.286 42 K C -0.554 176.123 176.600 0.128 0.000 1.051 42 K CA -0.296 56.051 56.287 0.101 0.000 0.974 42 K CB 0.781 33.322 32.500 0.069 0.000 0.968 42 K HN 0.268 nan 8.250 nan 0.000 0.475 43 V N 3.274 123.260 119.914 0.120 0.000 2.483 43 V HA 0.100 4.220 4.120 -0.000 0.000 0.295 43 V C 0.229 176.394 176.094 0.119 0.000 1.035 43 V CA -0.874 61.479 62.300 0.089 0.000 0.896 43 V CB 1.646 33.468 31.823 -0.002 0.000 0.986 43 V HN 0.637 nan 8.190 nan 0.000 0.447 44 E N 3.684 123.940 120.200 0.094 0.000 2.166 44 E HA 0.181 4.531 4.350 -0.000 0.000 0.279 44 E C -1.363 175.280 176.600 0.073 0.000 1.095 44 E CA 0.279 56.685 56.400 0.010 0.000 0.888 44 E CB 0.553 30.247 29.700 -0.010 0.000 1.041 44 E HN 0.673 nan 8.360 nan 0.000 0.414 45 Y N 3.357 123.581 120.300 -0.125 0.000 2.354 45 Y HA 0.093 4.643 4.550 -0.000 0.000 0.330 45 Y C -0.452 175.386 175.900 -0.104 0.000 1.011 45 Y CA -0.949 57.033 58.100 -0.197 0.000 1.099 45 Y CB 0.872 39.227 38.460 -0.176 0.000 1.179 45 Y HN 0.546 nan 8.280 nan 0.000 0.442 46 Y N 4.082 124.261 120.300 -0.202 0.000 3.168 46 Y HA -0.331 4.219 4.550 -0.000 0.000 0.207 46 Y C 1.442 177.261 175.900 -0.135 0.000 1.280 46 Y CA 0.880 58.840 58.100 -0.233 0.000 1.235 46 Y CB -1.325 36.919 38.460 -0.360 0.000 1.370 46 Y HN 1.064 nan 8.280 nan 0.000 0.537 47 G N -1.557 107.248 108.800 0.008 0.000 2.220 47 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.269 47 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.269 47 G C 0.343 175.174 174.900 -0.115 0.000 0.977 47 G CA 0.244 45.316 45.100 -0.047 0.000 0.634 47 G HN 1.466 nan 8.290 nan 0.000 0.539 48 A N -0.433 122.339 122.820 -0.079 0.000 2.281 48 A HA 0.751 5.071 4.320 -0.000 0.000 0.329 48 A C -0.043 177.445 177.584 -0.160 0.000 1.122 48 A CA -0.529 51.457 52.037 -0.085 0.000 0.850 48 A CB 0.628 19.648 19.000 0.032 0.000 1.207 48 A HN 0.409 nan 8.150 nan 0.000 0.495 49 H N 1.328 120.444 119.070 0.077 0.000 2.556 49 H HA 0.325 4.880 4.556 -0.000 0.000 0.240 49 H C -0.136 175.237 175.328 0.076 0.000 1.543 49 H CA -0.111 55.980 56.048 0.071 0.000 1.287 49 H CB 0.160 29.953 29.762 0.053 0.000 1.529 49 H HN 0.504 nan 8.280 nan 0.000 0.553 50 V N 1.414 121.433 119.914 0.174 0.000 2.546 50 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 50 V C -2.325 173.835 176.094 0.109 0.000 1.050 50 V CA -2.131 60.254 62.300 0.141 0.000 0.981 50 V CB 1.548 33.466 31.823 0.158 0.000 0.990 50 V HN 0.263 nan 8.190 nan 0.000 0.474 51 P HA 0.064 nan 4.420 nan 0.000 0.268 51 P C 0.997 178.318 177.300 0.036 0.000 1.205 51 P CA -0.189 62.953 63.100 0.070 0.000 0.771 51 P CB 1.436 33.179 31.700 0.071 0.000 0.858 52 L N 3.718 124.952 121.223 0.018 0.000 2.051 52 L HA -0.344 3.996 4.340 -0.000 0.000 0.214 52 L C 2.113 178.974 176.870 -0.015 0.000 1.076 52 L CA 2.787 57.619 54.840 -0.012 0.000 0.758 52 L CB -0.755 41.294 42.059 -0.017 0.000 0.890 52 L HN 0.407 nan 8.230 nan 0.000 0.433 53 N N -0.926 117.767 118.700 -0.012 0.000 2.149 53 N HA -0.289 4.450 4.740 -0.000 0.000 0.188 53 N C 1.660 177.177 175.510 0.011 0.000 1.019 53 N CA 1.779 54.825 53.050 -0.006 0.000 0.857 53 N CB -0.643 37.832 38.487 -0.020 0.000 0.997 53 N HN 0.531 nan 8.380 nan 0.000 0.426 54 Q N -1.221 118.588 119.800 0.016 0.000 2.488 54 Q HA 0.083 4.423 4.340 -0.000 0.000 0.211 54 Q C 0.736 176.752 176.000 0.028 0.000 0.967 54 Q CA 0.522 56.340 55.803 0.025 0.000 0.926 54 Q CB 0.117 28.878 28.738 0.039 0.000 0.992 54 Q HN 0.435 nan 8.270 nan 0.000 0.506 55 I N -1.480 119.095 120.570 0.009 0.000 4.288 55 I HA 0.243 4.412 4.170 -0.000 0.000 0.331 55 I C -0.075 176.036 176.117 -0.011 0.000 1.322 55 I CA -0.066 61.216 61.300 -0.029 0.000 1.149 55 I CB 1.076 38.995 38.000 -0.135 0.000 1.112 55 I HN -0.028 nan 8.210 nan 0.000 0.403 56 A N -1.404 121.423 122.820 0.012 0.000 2.564 56 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 56 A C -0.821 176.779 177.584 0.025 0.000 1.102 56 A CA -0.434 51.617 52.037 0.023 0.000 0.660 56 A CB 0.659 19.636 19.000 -0.039 0.000 1.283 56 A HN -0.071 nan 8.150 nan 0.000 0.430 57 T N 0.197 114.758 114.554 0.011 0.000 2.908 57 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 57 T C -1.169 173.514 174.700 -0.030 0.000 1.034 57 T CA -0.435 61.667 62.100 0.003 0.000 1.010 57 T CB 1.622 70.503 68.868 0.022 0.000 1.068 57 T HN 0.985 nan 8.240 nan 0.000 0.481 58 V N 2.881 122.779 119.914 -0.026 0.000 2.488 58 V HA 0.587 4.707 4.120 -0.000 0.000 0.293 58 V C 0.194 176.275 176.094 -0.022 0.000 1.027 58 V CA -0.910 61.370 62.300 -0.034 0.000 0.862 58 V CB 1.535 33.338 31.823 -0.033 0.000 1.008 58 V HN 1.140 nan 8.190 nan 0.000 0.428 59 T N 1.379 115.921 114.554 -0.019 0.000 2.950 59 T HA 0.850 5.200 4.350 -0.000 0.000 0.288 59 T C -0.102 174.599 174.700 0.002 0.000 1.035 59 T CA -0.489 61.607 62.100 -0.006 0.000 1.028 59 T CB 2.246 71.112 68.868 -0.002 0.000 1.109 59 T HN 1.000 nan 8.240 nan 0.000 0.514 60 A N 2.614 125.438 122.820 0.007 0.000 2.786 60 A HA 0.628 4.947 4.320 -0.000 0.000 0.346 60 A C -1.653 175.941 177.584 0.017 0.000 1.265 60 A CA -1.491 50.554 52.037 0.013 0.000 0.858 60 A CB -0.407 18.598 19.000 0.008 0.000 1.118 60 A HN 0.715 nan 8.150 nan 0.000 0.482 61 P HA -0.134 nan 4.420 nan 0.000 0.202 61 P C 0.022 177.332 177.300 0.016 0.000 1.121 61 P CA 1.332 64.446 63.100 0.024 0.000 0.939 61 P CB 0.030 31.754 31.700 0.039 0.000 0.761 62 D N -2.262 118.148 120.400 0.016 0.000 2.217 62 D HA 0.145 4.785 4.640 -0.000 0.000 0.248 62 D C -2.261 174.045 176.300 0.011 0.000 1.008 62 D CA -2.091 51.915 54.000 0.010 0.000 0.914 62 D CB 0.636 41.439 40.800 0.005 0.000 1.182 62 D HN -0.030 nan 8.370 nan 0.000 0.451 63 P HA -0.052 nan 4.420 nan 0.000 0.234 63 P C 0.710 178.015 177.300 0.009 0.000 1.162 63 P CA 0.850 63.954 63.100 0.008 0.000 0.759 63 P CB 0.234 31.938 31.700 0.005 0.000 0.813 64 R N -2.467 118.038 120.500 0.010 0.000 2.307 64 R HA 0.229 4.569 4.340 -0.000 0.000 0.200 64 R C 0.556 176.866 176.300 0.017 0.000 0.893 64 R CA 0.610 56.716 56.100 0.010 0.000 1.042 64 R CB -0.254 30.049 30.300 0.005 0.000 1.059 64 R HN 0.083 nan 8.270 nan 0.000 0.530 65 T N -0.102 114.467 114.554 0.025 0.000 2.932 65 T HA 0.608 4.958 4.350 -0.000 0.000 0.289 65 T C -1.395 173.333 174.700 0.047 0.000 1.039 65 T CA -0.537 61.589 62.100 0.044 0.000 1.024 65 T CB 1.974 70.877 68.868 0.058 0.000 1.090 65 T HN -0.186 nan 8.240 nan 0.000 0.496 66 L N 2.682 123.940 121.223 0.058 0.000 2.439 66 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 66 L C -0.958 175.931 176.870 0.031 0.000 0.972 66 L CA -0.778 54.083 54.840 0.034 0.000 0.836 66 L CB 1.772 43.841 42.059 0.016 0.000 1.255 66 L HN 0.590 nan 8.230 nan 0.000 0.404 67 V N 2.767 122.683 119.914 0.002 0.000 2.513 67 V HA 0.813 4.933 4.120 -0.000 0.000 0.299 67 V C -0.706 175.318 176.094 -0.116 0.000 1.035 67 V CA -0.702 61.548 62.300 -0.083 0.000 0.889 67 V CB 1.715 33.504 31.823 -0.058 0.000 0.988 67 V HN 0.388 nan 8.190 nan 0.000 0.440 68 V N 5.203 125.009 119.914 -0.179 0.000 2.326 68 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 68 V C 0.028 176.020 176.094 -0.170 0.000 1.015 68 V CA -0.321 61.895 62.300 -0.139 0.000 0.823 68 V CB 0.952 32.708 31.823 -0.112 0.000 1.009 68 V HN 1.012 nan 8.190 nan 0.000 0.436 69 Q N 2.206 121.923 119.800 -0.138 0.000 2.279 69 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 69 Q C -0.079 175.855 176.000 -0.111 0.000 0.937 69 Q CA -0.058 55.653 55.803 -0.153 0.000 0.933 69 Q CB 1.789 30.435 28.738 -0.153 0.000 1.189 69 Q HN 0.675 nan 8.270 nan 0.000 0.417 70 S N 2.189 117.813 115.700 -0.126 0.000 2.640 70 S HA 0.191 4.660 4.470 -0.000 0.000 0.320 70 S C -0.106 174.475 174.600 -0.033 0.000 1.097 70 S CA -0.637 57.526 58.200 -0.061 0.000 1.092 70 S CB 0.350 63.497 63.200 -0.088 0.000 0.988 70 S HN 0.776 nan 8.310 nan 0.000 0.470 71 W N 2.772 124.037 121.300 -0.058 0.000 2.325 71 W HA -0.045 4.614 4.660 -0.000 0.000 0.299 71 W C 1.194 177.702 176.519 -0.020 0.000 1.215 71 W CA 0.890 58.218 57.345 -0.029 0.000 1.244 71 W CB 0.122 29.576 29.460 -0.010 0.000 1.140 71 W HN 0.581 nan 8.180 nan 0.000 0.523 72 D N -0.275 120.240 120.400 0.191 0.000 2.280 72 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 72 D C 1.180 177.495 176.300 0.025 0.000 1.082 72 D CA -0.098 53.972 54.000 0.118 0.000 0.834 72 D CB 1.543 42.412 40.800 0.115 0.000 1.100 72 D HN 0.194 nan 8.370 nan 0.000 0.486 73 Q N 3.417 123.237 119.800 0.033 0.000 2.170 73 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 73 Q C 0.814 176.806 176.000 -0.012 0.000 0.976 73 Q CA 1.631 57.434 55.803 -0.001 0.000 0.858 73 Q CB -0.131 28.613 28.738 0.011 0.000 0.907 73 Q HN 0.312 nan 8.270 nan 0.000 0.433 74 N N 0.763 119.470 118.700 0.012 0.000 2.171 74 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 74 N C 1.672 177.145 175.510 -0.062 0.000 1.021 74 N CA 1.474 54.530 53.050 0.009 0.000 0.854 74 N CB -0.413 38.117 38.487 0.071 0.000 0.994 74 N HN 0.456 nan 8.380 nan 0.000 0.426 75 A N 0.791 123.507 122.820 -0.173 0.000 1.933 75 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 75 A C 2.153 179.596 177.584 -0.235 0.000 1.175 75 A CA 0.976 52.761 52.037 -0.419 0.000 0.628 75 A CB -0.847 17.720 19.000 -0.723 0.000 0.814 75 A HN 0.359 nan 8.150 nan 0.000 0.444 76 L N -0.712 120.419 121.223 -0.152 0.000 2.079 76 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 76 L C 2.264 179.082 176.870 -0.087 0.000 1.081 76 L CA 1.777 56.549 54.840 -0.113 0.000 0.752 76 L CB -0.229 41.773 42.059 -0.094 0.000 0.896 76 L HN 0.205 nan 8.230 nan 0.000 0.433 77 K N 0.403 120.761 120.400 -0.070 0.000 1.985 77 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 77 K C 2.093 178.667 176.600 -0.044 0.000 1.047 77 K CA 1.665 57.925 56.287 -0.045 0.000 0.932 77 K CB -1.010 31.474 32.500 -0.027 0.000 0.716 77 K HN 0.449 nan 8.250 nan 0.000 0.439 78 A N 1.066 123.852 122.820 -0.056 0.000 2.119 78 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 78 A C 2.220 179.774 177.584 -0.050 0.000 1.153 78 A CA 0.749 52.760 52.037 -0.043 0.000 0.692 78 A CB -0.596 18.381 19.000 -0.039 0.000 0.799 78 A HN 0.213 nan 8.150 nan 0.000 0.458 79 I N -0.864 119.659 120.570 -0.078 0.000 2.353 79 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 79 I C 2.472 178.564 176.117 -0.042 0.000 1.119 79 I CA 1.526 62.785 61.300 -0.068 0.000 1.417 79 I CB -0.158 37.787 38.000 -0.091 0.000 1.078 79 I HN 0.513 nan 8.210 nan 0.000 0.421 80 E N 1.700 121.875 120.200 -0.042 0.000 2.106 80 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 80 E C 1.568 178.160 176.600 -0.014 0.000 0.984 80 E CA 0.950 57.334 56.400 -0.028 0.000 0.806 80 E CB 0.157 29.840 29.700 -0.027 0.000 0.750 80 E HN 0.379 nan 8.360 nan 0.000 0.458 81 K N -0.472 119.921 120.400 -0.012 0.000 2.611 81 K HA 0.051 4.370 4.320 -0.000 0.000 0.193 81 K C 0.822 177.426 176.600 0.007 0.000 1.026 81 K CA 0.380 56.667 56.287 -0.000 0.000 1.063 81 K CB 0.557 33.058 32.500 0.002 0.000 0.839 81 K HN 0.100 nan 8.250 nan 0.000 0.505 82 A N 0.077 122.899 122.820 0.004 0.000 2.027 82 A HA 0.113 4.433 4.320 -0.000 0.000 0.196 82 A C 1.612 179.202 177.584 0.010 0.000 1.573 82 A CA -0.275 51.770 52.037 0.014 0.000 1.097 82 A CB 0.287 19.298 19.000 0.018 0.000 1.196 82 A HN 0.036 nan 8.150 nan 0.000 0.462 83 I N 2.272 122.842 120.570 0.000 0.000 2.194 83 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 83 I C 2.337 178.457 176.117 0.006 0.000 1.093 83 I CA 2.003 63.303 61.300 0.000 0.000 1.355 83 I CB -1.364 36.631 38.000 -0.007 0.000 1.046 83 I HN 0.538 nan 8.210 nan 0.000 0.413 84 R N 1.478 121.981 120.500 0.006 0.000 0.783 84 R HA -0.059 4.281 4.340 -0.000 0.000 0.060 84 R C 0.280 176.587 176.300 0.010 0.000 0.533 84 R CA 0.495 56.600 56.100 0.008 0.000 2.119 84 R CB -1.092 29.213 30.300 0.007 0.000 0.516 84 R HN 0.031 nan 8.270 nan 0.000 0.787 85 D N -0.201 120.205 120.400 0.011 0.000 2.782 85 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 85 D C -0.659 175.647 176.300 0.011 0.000 1.165 85 D CA 1.570 55.577 54.000 0.012 0.000 0.664 85 D CB -0.603 40.207 40.800 0.017 0.000 1.056 85 D HN 0.410 nan 8.370 nan 0.000 0.423 86 S N -1.487 114.219 115.700 0.010 0.000 2.636 86 S HA 0.310 4.780 4.470 -0.000 0.000 0.268 86 S C -0.240 174.365 174.600 0.009 0.000 1.159 86 S CA -0.244 57.962 58.200 0.009 0.000 0.815 86 S CB 1.151 64.358 63.200 0.011 0.000 1.130 86 S HN 0.066 nan 8.310 nan 0.000 0.471 87 D N 1.469 121.874 120.400 0.008 0.000 2.350 87 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 87 D C 1.756 178.061 176.300 0.009 0.000 0.968 87 D CA 0.576 54.581 54.000 0.008 0.000 0.894 87 D CB -0.337 40.468 40.800 0.008 0.000 0.909 87 D HN 0.318 nan 8.370 nan 0.000 0.520 88 L N 1.278 122.507 121.223 0.010 0.000 2.103 88 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 88 L C 1.918 178.793 176.870 0.009 0.000 1.080 88 L CA 1.709 56.555 54.840 0.010 0.000 0.764 88 L CB -1.320 40.745 42.059 0.011 0.000 0.890 88 L HN 0.400 nan 8.230 nan 0.000 0.435 89 G N -0.065 108.740 108.800 0.008 0.000 2.370 89 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.293 89 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.293 89 G C -0.075 174.830 174.900 0.008 0.000 0.992 89 G CA 0.351 45.456 45.100 0.008 0.000 1.247 89 G HN 0.276 nan 8.290 nan 0.000 0.505 90 L N -0.526 120.702 121.223 0.009 0.000 2.319 90 L HA 0.635 4.975 4.340 -0.000 0.000 0.267 90 L C 0.287 177.163 176.870 0.010 0.000 1.011 90 L CA -1.254 53.592 54.840 0.010 0.000 0.818 90 L CB 2.185 44.249 42.059 0.009 0.000 1.316 90 L HN 0.195 nan 8.230 nan 0.000 0.432 91 N N 1.091 119.799 118.700 0.013 0.000 2.716 91 N HA 0.390 5.130 4.740 -0.000 0.000 0.253 91 N C -2.696 172.827 175.510 0.020 0.000 1.170 91 N CA -1.172 51.887 53.050 0.014 0.000 0.807 91 N CB 1.207 39.703 38.487 0.014 0.000 1.183 91 N HN 0.203 nan 8.380 nan 0.000 0.524 92 P HA 0.213 nan 4.420 nan 0.000 0.274 92 P C -0.975 176.340 177.300 0.026 0.000 1.231 92 P CA -0.376 62.734 63.100 0.017 0.000 0.790 92 P CB 0.996 32.693 31.700 -0.005 0.000 0.951 93 S N 0.713 116.442 115.700 0.049 0.000 2.513 93 S HA 0.510 4.980 4.470 -0.000 0.000 0.299 93 S C -0.578 174.053 174.600 0.052 0.000 1.087 93 S CA -0.965 57.270 58.200 0.060 0.000 1.012 93 S CB 0.690 63.946 63.200 0.093 0.000 1.044 93 S HN 0.191 nan 8.310 nan 0.000 0.485 94 N N 1.741 120.462 118.700 0.035 0.000 2.406 94 N HA 0.515 5.255 4.740 -0.000 0.000 0.251 94 N C -0.797 174.740 175.510 0.046 0.000 1.069 94 N CA -0.361 52.698 53.050 0.015 0.000 0.947 94 N CB 0.689 39.178 38.487 0.004 0.000 1.111 94 N HN 0.587 nan 8.380 nan 0.000 0.497 95 K N 1.978 122.407 120.400 0.047 0.000 2.762 95 K HA 0.521 4.841 4.320 -0.000 0.000 0.272 95 K C 0.086 176.721 176.600 0.059 0.000 1.093 95 K CA -0.044 56.307 56.287 0.106 0.000 1.048 95 K CB 0.277 32.946 32.500 0.281 0.000 1.304 95 K HN 0.610 nan 8.250 nan 0.000 0.511 96 G N 3.015 111.824 108.800 0.014 0.000 2.593 96 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.237 96 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.237 96 G C 0.204 175.056 174.900 -0.080 0.000 1.312 96 G CA 0.167 45.255 45.100 -0.020 0.000 0.896 96 G HN 0.725 nan 8.290 nan 0.000 0.574 97 D N 1.180 121.514 120.400 -0.110 0.000 2.378 97 D HA 0.391 5.031 4.640 -0.000 0.000 0.227 97 D C 0.825 177.008 176.300 -0.195 0.000 1.012 97 D CA 1.513 55.419 54.000 -0.157 0.000 0.905 97 D CB -0.048 40.629 40.800 -0.204 0.000 0.895 97 D HN 1.561 nan 8.370 nan 0.000 0.532 98 A N 0.121 122.797 122.820 -0.240 0.000 2.556 98 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 98 A C -1.111 176.201 177.584 -0.452 0.000 1.091 98 A CA -0.817 51.012 52.037 -0.346 0.000 0.704 98 A CB 1.426 20.170 19.000 -0.428 0.000 1.300 98 A HN 0.161 nan 8.150 nan 0.000 0.406 99 L N 1.382 122.375 121.223 -0.385 0.000 2.289 99 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 99 L C -1.263 175.369 176.870 -0.397 0.000 1.049 99 L CA -0.508 54.152 54.840 -0.300 0.000 0.804 99 L CB 0.982 42.951 42.059 -0.149 0.000 1.195 99 L HN 0.711 nan 8.230 nan 0.000 0.428 100 Y N 4.049 124.334 120.300 -0.023 0.000 2.341 100 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 100 Y C 0.147 176.038 175.900 -0.016 0.000 0.997 100 Y CA -0.481 57.607 58.100 -0.020 0.000 1.149 100 Y CB 0.994 39.442 38.460 -0.019 0.000 1.171 100 Y HN 0.313 nan 8.280 nan 0.000 0.494 101 I N 3.658 124.300 120.570 0.120 0.000 2.448 101 I HA 0.235 4.405 4.170 -0.000 0.000 0.281 101 I C -0.339 175.815 176.117 0.062 0.000 1.027 101 I CA -0.644 60.695 61.300 0.066 0.000 1.111 101 I CB 1.280 39.295 38.000 0.025 0.000 1.236 101 I HN 0.612 nan 8.210 nan 0.000 0.452 102 N N 5.707 124.438 118.700 0.052 0.000 2.530 102 N HA 0.345 5.085 4.740 -0.000 0.000 0.273 102 N C -0.956 174.568 175.510 0.024 0.000 1.173 102 N CA -0.496 52.575 53.050 0.035 0.000 0.967 102 N CB 1.057 39.559 38.487 0.024 0.000 1.109 102 N HN 0.407 nan 8.380 nan 0.000 0.453 103 I N 5.251 125.832 120.570 0.019 0.000 2.306 103 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 103 I C -1.799 174.324 176.117 0.011 0.000 1.036 103 I CA -2.156 59.153 61.300 0.014 0.000 1.221 103 I CB 1.184 39.192 38.000 0.013 0.000 1.385 103 I HN 0.439 nan 8.210 nan 0.000 0.472 104 P HA 0.258 nan 4.420 nan 0.000 0.275 104 P C -2.605 174.698 177.300 0.006 0.000 1.228 104 P CA -1.430 61.674 63.100 0.007 0.000 0.786 104 P CB -0.038 31.666 31.700 0.006 0.000 0.927 105 P HA 0.060 nan 4.420 nan 0.000 0.265 105 P C 0.120 177.423 177.300 0.004 0.000 1.193 105 P CA 0.128 63.231 63.100 0.004 0.000 0.765 105 P CB 0.397 32.098 31.700 0.003 0.000 0.823 106 L N 0.629 121.855 121.223 0.005 0.000 2.439 106 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 106 L C 0.286 177.157 176.870 0.003 0.000 1.179 106 L CA -0.576 54.267 54.840 0.004 0.000 0.828 106 L CB -0.373 41.689 42.059 0.005 0.000 1.106 106 L HN 0.176 nan 8.230 nan 0.000 0.467 107 T N 1.088 115.643 114.554 0.002 0.000 2.919 107 T HA 0.035 4.385 4.350 -0.000 0.000 0.302 107 T C 1.024 175.725 174.700 0.001 0.000 1.031 107 T CA -0.290 61.810 62.100 0.001 0.000 1.127 107 T CB 0.744 69.613 68.868 0.001 0.000 0.952 107 T HN 0.617 nan 8.240 nan 0.000 0.540 108 E N 1.502 121.702 120.200 -0.000 0.000 2.520 108 E HA -0.082 4.268 4.350 -0.000 0.000 0.201 108 E C 1.498 178.097 176.600 -0.002 0.000 1.122 108 E CA 0.335 56.735 56.400 -0.001 0.000 0.896 108 E CB 0.157 29.856 29.700 -0.001 0.000 0.891 108 E HN 0.698 nan 8.360 nan 0.000 0.533 109 E N 0.882 121.080 120.200 -0.002 0.000 2.065 109 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 109 E C 1.631 178.229 176.600 -0.004 0.000 0.960 109 E CA 0.785 57.182 56.400 -0.003 0.000 0.824 109 E CB 0.038 29.737 29.700 -0.003 0.000 0.793 109 E HN 0.015 nan 8.360 nan 0.000 0.459 110 R N -0.053 120.445 120.500 -0.002 0.000 2.236 110 R HA 0.142 4.482 4.340 -0.000 0.000 0.208 110 R C 2.340 178.639 176.300 -0.001 0.000 1.036 110 R CA 0.750 56.849 56.100 -0.001 0.000 1.001 110 R CB -0.122 30.179 30.300 0.002 0.000 0.896 110 R HN 0.054 nan 8.270 nan 0.000 0.464 111 R N 1.374 121.874 120.500 -0.001 0.000 2.115 111 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 111 R C 1.606 177.904 176.300 -0.003 0.000 1.100 111 R CA 1.274 57.374 56.100 0.000 0.000 0.980 111 R CB 0.209 30.509 30.300 0.001 0.000 0.875 111 R HN 0.061 nan 8.270 nan 0.000 0.445 112 K N 0.045 120.441 120.400 -0.006 0.000 1.991 112 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 112 K C 1.513 178.104 176.600 -0.016 0.000 1.045 112 K CA 1.422 57.703 56.287 -0.011 0.000 0.937 112 K CB -0.068 32.425 32.500 -0.011 0.000 0.720 112 K HN 0.173 nan 8.250 nan 0.000 0.438 113 D N 0.742 121.133 120.400 -0.016 0.000 2.315 113 D HA -0.148 4.492 4.640 -0.000 0.000 0.211 113 D C 1.570 177.857 176.300 -0.023 0.000 0.977 113 D CA 1.017 55.004 54.000 -0.023 0.000 0.894 113 D CB 0.217 41.007 40.800 -0.016 0.000 0.910 113 D HN 0.034 nan 8.370 nan 0.000 0.490 114 L N -0.274 120.943 121.223 -0.010 0.000 2.200 114 L HA -0.020 4.319 4.340 -0.000 0.000 0.200 114 L C 2.452 179.322 176.870 0.000 0.000 1.072 114 L CA 0.621 55.462 54.840 0.001 0.000 0.787 114 L CB -0.808 41.258 42.059 0.012 0.000 0.957 114 L HN -0.143 nan 8.230 nan 0.000 0.459 115 V N 0.782 120.694 119.914 -0.003 0.000 2.427 115 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 115 V C 2.692 178.777 176.094 -0.016 0.000 1.051 115 V CA 1.837 64.136 62.300 -0.001 0.000 1.048 115 V CB -0.764 31.059 31.823 -0.001 0.000 0.666 115 V HN 0.529 nan 8.190 nan 0.000 0.456 116 R N 1.695 122.176 120.500 -0.032 0.000 2.075 116 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 116 R C 2.265 178.506 176.300 -0.098 0.000 1.126 116 R CA 1.616 57.684 56.100 -0.053 0.000 0.963 116 R CB -0.942 29.325 30.300 -0.054 0.000 0.858 116 R HN 0.337 nan 8.270 nan 0.000 0.435 117 A N 1.524 124.273 122.820 -0.119 0.000 1.883 117 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 117 A C 2.457 179.909 177.584 -0.220 0.000 1.186 117 A CA 1.735 53.621 52.037 -0.251 0.000 0.624 117 A CB -0.719 18.180 19.000 -0.168 0.000 0.822 117 A HN 0.179 nan 8.150 nan 0.000 0.444 118 V N 0.134 120.044 119.914 -0.008 0.000 2.255 118 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 118 V C 2.641 178.777 176.094 0.069 0.000 1.051 118 V CA 2.422 64.784 62.300 0.103 0.000 1.018 118 V CB -0.857 31.011 31.823 0.076 0.000 0.641 118 V HN 0.552 nan 8.190 nan 0.000 0.445 119 R N -0.501 120.006 120.500 0.011 0.000 2.152 119 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 119 R C 2.344 178.640 176.300 -0.006 0.000 1.117 119 R CA 1.410 57.516 56.100 0.010 0.000 0.981 119 R CB -0.270 30.027 30.300 -0.005 0.000 0.870 119 R HN 0.478 nan 8.270 nan 0.000 0.451 120 Q N -0.292 119.463 119.800 -0.075 0.000 2.083 120 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 120 Q C 1.298 177.275 176.000 -0.038 0.000 0.969 120 Q CA 1.509 57.245 55.803 -0.111 0.000 0.838 120 Q CB -0.042 28.550 28.738 -0.243 0.000 0.900 120 Q HN 0.303 nan 8.270 nan 0.000 0.436 121 Y N -0.408 119.899 120.300 0.011 0.000 2.242 121 Y HA -0.003 4.547 4.550 0.000 0.000 0.291 121 Y C 2.184 178.097 175.900 0.021 0.000 1.137 121 Y CA 0.774 58.884 58.100 0.016 0.000 1.181 121 Y CB -0.978 37.491 38.460 0.015 0.000 0.989 121 Y HN 0.230 nan 8.280 nan 0.000 0.527 122 A N -0.016 122.913 122.820 0.183 0.000 1.865 122 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 122 A C 2.157 179.793 177.584 0.087 0.000 1.191 122 A CA 2.062 54.168 52.037 0.114 0.000 0.623 122 A CB -0.666 18.382 19.000 0.081 0.000 0.826 122 A HN 0.345 nan 8.150 nan 0.000 0.444 123 E N 0.103 120.344 120.200 0.068 0.000 2.150 123 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 123 E C 1.861 178.496 176.600 0.058 0.000 0.985 123 E CA 1.448 57.878 56.400 0.050 0.000 0.814 123 E CB -0.263 29.454 29.700 0.030 0.000 0.752 123 E HN 0.716 nan 8.360 nan 0.000 0.466 124 E N -0.976 119.273 120.200 0.081 0.000 2.150 124 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 124 E C 1.908 178.555 176.600 0.077 0.000 0.985 124 E CA 0.826 57.277 56.400 0.086 0.000 0.814 124 E CB -0.193 29.591 29.700 0.139 0.000 0.752 124 E HN 0.413 nan 8.360 nan 0.000 0.466 125 G N 1.216 110.068 108.800 0.088 0.000 2.414 125 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 125 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 125 G C 1.503 176.441 174.900 0.063 0.000 1.188 125 G CA 0.348 45.493 45.100 0.074 0.000 0.783 125 G HN 0.104 nan 8.290 nan 0.000 0.537 126 R N -0.053 120.484 120.500 0.063 0.000 2.091 126 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 126 R C 2.596 178.920 176.300 0.041 0.000 1.136 126 R CA 1.170 57.303 56.100 0.055 0.000 0.959 126 R CB -0.750 29.579 30.300 0.049 0.000 0.856 126 R HN 0.279 nan 8.270 nan 0.000 0.437 127 V N 1.321 121.257 119.914 0.037 0.000 2.332 127 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 127 V C 2.512 178.618 176.094 0.019 0.000 1.055 127 V CA 2.027 64.342 62.300 0.026 0.000 1.038 127 V CB -0.721 31.117 31.823 0.025 0.000 0.651 127 V HN 0.430 nan 8.190 nan 0.000 0.450 128 A N -0.296 122.536 122.820 0.021 0.000 1.898 128 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 128 A C 2.181 179.764 177.584 -0.001 0.000 1.181 128 A CA 1.844 53.884 52.037 0.006 0.000 0.620 128 A CB -0.489 18.515 19.000 0.008 0.000 0.819 128 A HN 0.500 nan 8.150 nan 0.000 0.442 129 I N -0.931 119.646 120.570 0.011 0.000 2.252 129 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 129 I C 2.727 178.850 176.117 0.010 0.000 1.102 129 I CA 1.204 62.507 61.300 0.004 0.000 1.385 129 I CB -0.288 37.737 38.000 0.043 0.000 1.064 129 I HN 0.283 nan 8.210 nan 0.000 0.414 130 R N 0.539 121.052 120.500 0.021 0.000 2.115 130 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 130 R C 1.888 178.196 176.300 0.013 0.000 1.111 130 R CA 1.425 57.537 56.100 0.020 0.000 0.976 130 R CB -0.483 29.830 30.300 0.022 0.000 0.870 130 R HN 0.508 nan 8.270 nan 0.000 0.445 131 N N 0.359 119.064 118.700 0.007 0.000 2.331 131 N HA -0.045 4.694 4.740 -0.000 0.000 0.180 131 N C 1.677 177.188 175.510 0.002 0.000 1.019 131 N CA 0.581 53.632 53.050 0.002 0.000 0.881 131 N CB 0.074 38.558 38.487 -0.004 0.000 0.972 131 N HN 0.152 nan 8.380 nan 0.000 0.435 132 I N 0.804 121.374 120.570 0.000 0.000 2.353 132 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 132 I C 2.570 178.700 176.117 0.022 0.000 1.119 132 I CA 0.676 61.983 61.300 0.012 0.000 1.417 132 I CB -0.138 37.863 38.000 0.001 0.000 1.078 132 I HN 0.119 nan 8.210 nan 0.000 0.421 133 R N 1.314 121.823 120.500 0.015 0.000 2.081 133 R HA -0.204 4.135 4.340 -0.000 0.000 0.235 133 R C 2.501 178.816 176.300 0.025 0.000 1.131 133 R CA 1.488 57.602 56.100 0.023 0.000 0.960 133 R CB -0.280 30.035 30.300 0.024 0.000 0.856 133 R HN 0.200 nan 8.270 nan 0.000 0.436 134 R N 0.625 121.137 120.500 0.019 0.000 2.083 134 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 134 R C 1.877 178.188 176.300 0.019 0.000 1.137 134 R CA 2.232 58.342 56.100 0.017 0.000 0.951 134 R CB -0.131 30.176 30.300 0.011 0.000 0.851 134 R HN 0.452 nan 8.270 nan 0.000 0.434 135 E N -0.359 119.853 120.200 0.021 0.000 2.106 135 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 135 E C 1.924 178.544 176.600 0.033 0.000 0.984 135 E CA 1.021 57.435 56.400 0.024 0.000 0.806 135 E CB -0.084 29.633 29.700 0.028 0.000 0.750 135 E HN 0.421 nan 8.360 nan 0.000 0.458 136 A N 0.968 123.813 122.820 0.042 0.000 1.930 136 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 136 A C 2.075 179.685 177.584 0.043 0.000 1.175 136 A CA 1.001 53.067 52.037 0.048 0.000 0.627 136 A CB -0.324 18.712 19.000 0.060 0.000 0.815 136 A HN 0.091 nan 8.150 nan 0.000 0.443 137 L N 0.106 121.351 121.223 0.038 0.000 2.093 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 137 L C 1.862 178.745 176.870 0.021 0.000 1.085 137 L CA 1.840 56.700 54.840 0.032 0.000 0.755 137 L CB -0.780 41.296 42.059 0.027 0.000 0.904 137 L HN 0.305 nan 8.230 nan 0.000 0.435 138 D N -0.249 120.161 120.400 0.017 0.000 2.117 138 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 138 D C 2.156 178.460 176.300 0.007 0.000 0.987 138 D CA 1.084 55.089 54.000 0.010 0.000 0.829 138 D CB 0.008 40.812 40.800 0.008 0.000 0.961 138 D HN 0.310 nan 8.370 nan 0.000 0.460 139 K N -0.024 120.382 120.400 0.010 0.000 2.148 139 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 139 K C 1.976 178.574 176.600 -0.003 0.000 1.050 139 K CA 0.263 56.552 56.287 0.003 0.000 0.942 139 K CB -0.066 32.436 32.500 0.005 0.000 0.724 139 K HN 0.061 nan 8.250 nan 0.000 0.446 140 L N 1.940 123.168 121.223 0.008 0.000 2.156 140 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 140 L C 2.149 179.019 176.870 0.001 0.000 1.095 140 L CA 1.707 56.552 54.840 0.009 0.000 0.770 140 L CB -0.301 41.780 42.059 0.037 0.000 0.914 140 L HN -0.007 nan 8.230 nan 0.000 0.439 141 K N -0.879 119.521 120.400 0.000 0.000 2.057 141 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 141 K C 2.030 178.618 176.600 -0.020 0.000 1.049 141 K CA 1.104 57.386 56.287 -0.009 0.000 0.931 141 K CB 0.091 32.587 32.500 -0.006 0.000 0.714 141 K HN 0.125 nan 8.250 nan 0.000 0.440 142 K N 0.728 121.118 120.400 -0.017 0.000 2.062 142 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 142 K C 2.094 178.677 176.600 -0.028 0.000 1.051 142 K CA 0.704 56.977 56.287 -0.023 0.000 0.941 142 K CB -0.522 31.969 32.500 -0.015 0.000 0.719 142 K HN 0.126 nan 8.250 nan 0.000 0.440 143 L N 1.319 122.527 121.223 -0.024 0.000 2.042 143 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 143 L C 2.190 179.044 176.870 -0.027 0.000 1.076 143 L CA 1.883 56.708 54.840 -0.026 0.000 0.749 143 L CB -0.902 41.137 42.059 -0.034 0.000 0.893 143 L HN 0.162 nan 8.230 nan 0.000 0.432 144 A N -0.898 121.904 122.820 -0.029 0.000 1.877 144 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 144 A C 2.459 179.999 177.584 -0.074 0.000 1.186 144 A CA 1.970 53.988 52.037 -0.032 0.000 0.620 144 A CB -0.575 18.412 19.000 -0.022 0.000 0.822 144 A HN 0.448 nan 8.150 nan 0.000 0.443 145 K N -0.423 119.917 120.400 -0.099 0.000 2.057 145 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 145 K C 2.073 178.529 176.600 -0.239 0.000 1.049 145 K CA 1.691 57.866 56.287 -0.186 0.000 0.931 145 K CB -0.164 32.262 32.500 -0.124 0.000 0.714 145 K HN 0.607 nan 8.250 nan 0.000 0.440 146 E N 0.228 120.371 120.200 -0.095 0.000 2.077 146 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 146 E C 1.473 178.122 176.600 0.082 0.000 0.989 146 E CA 0.969 57.361 56.400 -0.013 0.000 0.800 146 E CB 0.128 29.827 29.700 -0.002 0.000 0.746 146 E HN 0.317 nan 8.360 nan 0.000 0.452 147 L N -0.016 121.240 121.223 0.055 0.000 2.628 147 L HA 0.119 4.459 4.340 -0.000 0.000 0.229 147 L C -0.160 176.824 176.870 0.190 0.000 1.137 147 L CA -0.122 54.785 54.840 0.112 0.000 0.909 147 L CB -0.092 41.994 42.059 0.044 0.000 1.137 147 L HN 0.244 nan 8.230 nan 0.000 0.470 148 H N 0.181 119.249 119.070 -0.003 0.000 2.604 148 H HA -0.146 4.410 4.556 -0.000 0.000 0.321 148 H C 0.219 175.548 175.328 0.001 0.000 1.132 148 H CA 0.111 56.158 56.048 -0.001 0.000 1.129 148 H CB -1.483 28.279 29.762 -0.001 0.000 1.526 148 H HN 0.319 nan 8.280 nan 0.000 0.415 149 L N 0.954 122.211 121.223 0.057 0.000 2.436 149 L HA 0.109 4.449 4.340 -0.000 0.000 0.265 149 L C 1.393 178.285 176.870 0.036 0.000 1.168 149 L CA -0.014 54.851 54.840 0.043 0.000 0.815 149 L CB 0.842 42.916 42.059 0.024 0.000 1.109 149 L HN 0.345 nan 8.230 nan 0.000 0.462 150 S N 0.041 115.762 115.700 0.035 0.000 2.608 150 S HA 0.015 4.485 4.470 -0.000 0.000 0.261 150 S C 0.880 175.493 174.600 0.022 0.000 1.314 150 S CA -0.391 57.826 58.200 0.029 0.000 0.992 150 S CB 1.112 64.328 63.200 0.027 0.000 0.935 150 S HN 0.775 nan 8.310 nan 0.000 0.564 151 E N 0.514 120.725 120.200 0.018 0.000 2.077 151 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 151 E C 0.882 177.493 176.600 0.018 0.000 0.989 151 E CA 1.673 58.083 56.400 0.015 0.000 0.800 151 E CB -0.259 29.449 29.700 0.013 0.000 0.746 151 E HN 0.743 nan 8.360 nan 0.000 0.452 152 D N 0.434 120.846 120.400 0.019 0.000 2.144 152 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 152 D C 1.754 178.070 176.300 0.028 0.000 0.978 152 D CA 0.925 54.938 54.000 0.021 0.000 0.833 152 D CB -0.152 40.659 40.800 0.019 0.000 0.961 152 D HN 0.341 nan 8.370 nan 0.000 0.470 153 E N -0.178 120.040 120.200 0.030 0.000 2.047 153 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 153 E C 2.035 178.663 176.600 0.047 0.000 0.987 153 E CA 1.360 57.784 56.400 0.039 0.000 0.799 153 E CB -0.067 29.655 29.700 0.036 0.000 0.752 153 E HN 0.170 nan 8.360 nan 0.000 0.449 154 T N 0.521 115.097 114.554 0.036 0.000 2.777 154 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 154 T C 1.779 176.504 174.700 0.042 0.000 1.040 154 T CA 0.971 63.093 62.100 0.038 0.000 1.141 154 T CB 0.059 68.939 68.868 0.021 0.000 0.868 154 T HN -0.116 nan 8.240 nan 0.000 0.444 155 K N 0.726 121.145 120.400 0.032 0.000 2.211 155 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 155 K C 2.424 179.042 176.600 0.031 0.000 1.050 155 K CA 0.790 57.093 56.287 0.027 0.000 0.945 155 K CB -0.340 32.171 32.500 0.019 0.000 0.732 155 K HN 0.274 nan 8.250 nan 0.000 0.451 156 R N 1.312 121.835 120.500 0.039 0.000 2.090 156 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 156 R C 1.914 178.248 176.300 0.056 0.000 1.110 156 R CA 1.531 57.654 56.100 0.038 0.000 0.973 156 R CB -0.659 29.667 30.300 0.044 0.000 0.869 156 R HN 0.106 nan 8.270 nan 0.000 0.440 157 A N 0.345 123.229 122.820 0.107 0.000 1.969 157 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 157 A C 1.923 179.587 177.584 0.133 0.000 1.169 157 A CA 1.501 53.660 52.037 0.203 0.000 0.635 157 A CB -0.378 18.750 19.000 0.215 0.000 0.810 157 A HN 0.513 nan 8.150 nan 0.000 0.445 158 E N -0.197 120.048 120.200 0.075 0.000 2.072 158 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 158 E C 2.288 178.899 176.600 0.018 0.000 0.985 158 E CA 0.879 57.309 56.400 0.049 0.000 0.801 158 E CB -0.264 29.457 29.700 0.035 0.000 0.750 158 E HN 0.608 nan 8.360 nan 0.000 0.452 159 A N 1.196 124.018 122.820 0.003 0.000 1.933 159 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 159 A C 2.055 179.602 177.584 -0.063 0.000 1.175 159 A CA 1.734 53.758 52.037 -0.020 0.000 0.628 159 A CB -0.355 18.635 19.000 -0.017 0.000 0.814 159 A HN 0.141 nan 8.150 nan 0.000 0.444 160 E N 0.102 120.230 120.200 -0.120 0.000 2.072 160 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 160 E C 1.745 178.210 176.600 -0.226 0.000 0.985 160 E CA 1.175 57.405 56.400 -0.284 0.000 0.801 160 E CB -0.198 29.091 29.700 -0.686 0.000 0.750 160 E HN 0.486 nan 8.360 nan 0.000 0.452 161 I N 0.711 121.218 120.570 -0.105 0.000 2.252 161 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 161 I C 2.287 178.403 176.117 -0.001 0.000 1.102 161 I CA 1.076 62.369 61.300 -0.012 0.000 1.385 161 I CB -1.314 36.721 38.000 0.059 0.000 1.064 161 I HN 0.260 nan 8.210 nan 0.000 0.414 162 Q N 1.589 121.387 119.800 -0.004 0.000 2.124 162 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 162 Q C 2.231 178.236 176.000 0.008 0.000 0.977 162 Q CA 1.784 57.592 55.803 0.007 0.000 0.850 162 Q CB -0.323 28.417 28.738 0.004 0.000 0.901 162 Q HN 0.429 nan 8.270 nan 0.000 0.429 163 K N -0.397 119.994 120.400 -0.015 0.000 2.097 163 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 163 K C 1.907 178.523 176.600 0.026 0.000 1.050 163 K CA 1.263 57.543 56.287 -0.011 0.000 0.938 163 K CB -0.150 32.323 32.500 -0.045 0.000 0.718 163 K HN 0.302 nan 8.250 nan 0.000 0.442 164 I N 0.849 121.441 120.570 0.038 0.000 2.252 164 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 164 I C 2.119 178.380 176.117 0.241 0.000 1.102 164 I CA 1.215 62.602 61.300 0.145 0.000 1.385 164 I CB -0.533 37.532 38.000 0.108 0.000 1.064 164 I HN 0.179 nan 8.210 nan 0.000 0.414 165 T N 0.474 115.108 114.554 0.132 0.000 2.635 165 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 165 T C 1.481 176.272 174.700 0.151 0.000 1.040 165 T CA 1.820 63.996 62.100 0.128 0.000 1.156 165 T CB -0.394 68.513 68.868 0.065 0.000 0.863 165 T HN 0.326 nan 8.240 nan 0.000 0.430 166 D N 0.965 121.422 120.400 0.095 0.000 2.263 166 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 166 D C 2.131 178.463 176.300 0.053 0.000 0.971 166 D CA 0.762 54.801 54.000 0.064 0.000 0.867 166 D CB -0.228 40.591 40.800 0.031 0.000 0.929 166 D HN 0.573 nan 8.370 nan 0.000 0.492 167 E N -0.444 119.791 120.200 0.059 0.000 2.072 167 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 167 E C 1.720 178.239 176.600 -0.134 0.000 0.982 167 E CA 0.544 56.905 56.400 -0.065 0.000 0.803 167 E CB -0.101 29.516 29.700 -0.139 0.000 0.755 167 E HN 0.280 nan 8.360 nan 0.000 0.453 168 F N 0.464 120.418 119.950 0.006 0.000 2.367 168 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 168 F C 2.110 177.919 175.800 0.015 0.000 1.094 168 F CA 0.352 58.360 58.000 0.012 0.000 1.409 168 F CB 0.036 39.047 39.000 0.018 0.000 1.064 168 F HN 0.020 nan 8.300 nan 0.000 0.528 169 I N 0.137 120.810 120.570 0.172 0.000 2.202 169 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 169 I C 2.657 178.808 176.117 0.058 0.000 1.091 169 I CA 1.447 62.810 61.300 0.104 0.000 1.368 169 I CB -1.624 36.423 38.000 0.079 0.000 1.058 169 I HN 0.071 nan 8.210 nan 0.000 0.410 170 A N 0.259 123.096 122.820 0.028 0.000 1.902 170 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 170 A C 2.376 179.952 177.584 -0.014 0.000 1.181 170 A CA 1.535 53.572 52.037 -0.001 0.000 0.623 170 A CB -0.442 18.545 19.000 -0.021 0.000 0.818 170 A HN 0.204 nan 8.150 nan 0.000 0.443 171 K N -0.173 120.204 120.400 -0.039 0.000 2.155 171 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 171 K C 2.178 178.782 176.600 0.007 0.000 1.052 171 K CA 1.193 57.449 56.287 -0.052 0.000 0.948 171 K CB -0.454 31.958 32.500 -0.147 0.000 0.728 171 K HN 0.388 nan 8.250 nan 0.000 0.448 172 A N 1.783 124.632 122.820 0.048 0.000 1.873 172 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 172 A C 1.766 179.379 177.584 0.048 0.000 1.186 172 A CA 1.860 53.938 52.037 0.068 0.000 0.616 172 A CB -0.473 18.584 19.000 0.094 0.000 0.823 172 A HN 0.298 nan 8.150 nan 0.000 0.442 173 D N -0.721 119.702 120.400 0.040 0.000 2.123 173 D HA -0.213 4.426 4.640 -0.000 0.000 0.196 173 D C 2.036 178.349 176.300 0.023 0.000 0.992 173 D CA 1.673 55.692 54.000 0.031 0.000 0.833 173 D CB -0.447 40.368 40.800 0.024 0.000 0.954 173 D HN 0.701 nan 8.370 nan 0.000 0.455 174 Q N -0.108 119.700 119.800 0.013 0.000 2.096 174 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 174 Q C 2.156 178.163 176.000 0.013 0.000 0.982 174 Q CA 0.845 56.652 55.803 0.007 0.000 0.850 174 Q CB 0.003 28.737 28.738 -0.006 0.000 0.901 174 Q HN 0.109 nan 8.270 nan 0.000 0.422 175 L N 0.399 121.633 121.223 0.019 0.000 1.994 175 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 175 L C 2.440 179.329 176.870 0.031 0.000 1.071 175 L CA 2.123 56.978 54.840 0.024 0.000 0.745 175 L CB -1.320 40.757 42.059 0.031 0.000 0.892 175 L HN 0.274 nan 8.230 nan 0.000 0.431 176 A N -0.838 122.006 122.820 0.041 0.000 1.865 176 A HA -0.269 4.050 4.320 -0.000 0.000 0.217 176 A C 2.318 179.925 177.584 0.037 0.000 1.191 176 A CA 1.902 53.969 52.037 0.050 0.000 0.623 176 A CB -0.764 18.270 19.000 0.057 0.000 0.826 176 A HN 0.497 nan 8.150 nan 0.000 0.444 177 E N 0.398 120.615 120.200 0.028 0.000 2.171 177 E HA -0.249 4.100 4.350 -0.000 0.000 0.197 177 E C 1.881 178.492 176.600 0.018 0.000 0.997 177 E CA 1.781 58.194 56.400 0.021 0.000 0.810 177 E CB -0.215 29.494 29.700 0.016 0.000 0.738 177 E HN 0.672 nan 8.360 nan 0.000 0.467 178 K N 0.190 120.601 120.400 0.017 0.000 2.062 178 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 178 K C 2.279 178.889 176.600 0.017 0.000 1.051 178 K CA 1.392 57.687 56.287 0.014 0.000 0.941 178 K CB -0.083 32.424 32.500 0.012 0.000 0.719 178 K HN -0.105 nan 8.250 nan 0.000 0.440 179 K N 1.778 122.192 120.400 0.023 0.000 2.148 179 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 179 K C 1.697 178.313 176.600 0.027 0.000 1.050 179 K CA 1.450 57.754 56.287 0.027 0.000 0.942 179 K CB 0.031 32.554 32.500 0.038 0.000 0.724 179 K HN 0.112 nan 8.250 nan 0.000 0.446 180 E N 0.071 120.287 120.200 0.026 0.000 2.072 180 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 180 E C 1.925 178.534 176.600 0.015 0.000 0.985 180 E CA 1.231 57.644 56.400 0.021 0.000 0.801 180 E CB 0.069 29.781 29.700 0.020 0.000 0.750 180 E HN 0.446 nan 8.360 nan 0.000 0.452 181 Q N -0.066 119.742 119.800 0.013 0.000 2.224 181 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 181 Q C 1.854 177.860 176.000 0.010 0.000 0.970 181 Q CA 1.004 56.813 55.803 0.010 0.000 0.865 181 Q CB 0.087 28.831 28.738 0.008 0.000 0.922 181 Q HN 0.341 nan 8.270 nan 0.000 0.445 182 E N 0.633 120.840 120.200 0.012 0.000 2.072 182 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 182 E C 1.950 178.557 176.600 0.011 0.000 0.982 182 E CA 0.747 57.154 56.400 0.011 0.000 0.803 182 E CB 0.021 29.729 29.700 0.012 0.000 0.755 182 E HN 0.334 nan 8.360 nan 0.000 0.453 183 I N 1.091 121.670 120.570 0.014 0.000 2.252 183 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 183 I C 1.795 177.917 176.117 0.009 0.000 1.102 183 I CA 0.956 62.264 61.300 0.013 0.000 1.385 183 I CB -0.092 37.918 38.000 0.016 0.000 1.064 183 I HN 0.083 nan 8.210 nan 0.000 0.414 184 L N 1.141 122.369 121.223 0.009 0.000 2.718 184 L HA 0.161 4.501 4.340 -0.000 0.000 0.242 184 L C 0.881 177.754 176.870 0.005 0.000 1.203 184 L CA -0.412 54.432 54.840 0.006 0.000 1.011 184 L CB -0.936 41.127 42.059 0.006 0.000 1.250 184 L HN 0.184 nan 8.230 nan 0.000 0.437 185 G N 0.000 108.804 108.800 0.006 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 185 G CA 0.000 45.103 45.100 0.005 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925