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 1nz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDEFKHLK DATA SEQUENCE TEAEMKASED LKEHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 L N 0.986 122.088 121.223 -0.201 0.000 2.334 2 L HA 0.699 5.043 4.340 0.007 0.000 0.273 2 L C 1.184 177.930 176.870 -0.208 0.000 1.013 2 L CA -0.581 54.017 54.840 -0.403 0.000 0.816 2 L CB 1.964 43.357 42.059 -1.111 0.000 1.278 2 L HN 0.862 nan 8.230 nan 0.000 0.431 3 S N -0.398 115.209 115.700 -0.155 0.000 2.608 3 S HA 0.085 4.559 4.470 0.007 0.000 0.261 3 S C 0.684 175.311 174.600 0.045 0.000 1.314 3 S CA -0.074 58.107 58.200 -0.031 0.000 0.992 3 S CB 0.682 63.861 63.200 -0.035 0.000 0.935 3 S HN 0.738 nan 8.310 nan 0.000 0.564 4 D N 0.969 121.432 120.400 0.106 0.000 2.183 4 D HA 0.078 4.722 4.640 0.007 0.000 0.203 4 D C 2.038 178.413 176.300 0.124 0.000 0.969 4 D CA 1.362 55.465 54.000 0.172 0.000 0.842 4 D CB -0.713 40.158 40.800 0.117 0.000 0.957 4 D HN 0.725 nan 8.370 nan 0.000 0.484 5 G N -0.143 108.691 108.800 0.057 0.000 2.422 5 G HA2 -0.224 3.740 3.960 0.007 0.000 0.218 5 G HA3 -0.224 3.740 3.960 0.007 0.000 0.218 5 G C 1.486 176.396 174.900 0.015 0.000 1.140 5 G CA 0.445 45.566 45.100 0.035 0.000 0.775 5 G HN 0.294 nan 8.290 nan 0.000 0.545 6 E N -0.535 119.642 120.200 -0.039 0.000 2.072 6 E HA -0.088 4.267 4.350 0.007 0.000 0.190 6 E C 2.149 178.692 176.600 -0.096 0.000 0.982 6 E CA 0.534 56.860 56.400 -0.124 0.000 0.803 6 E CB -0.162 29.388 29.700 -0.250 0.000 0.755 6 E HN 0.694 nan 8.360 nan 0.000 0.453 7 W N 1.080 122.370 121.300 -0.016 0.000 2.388 7 W HA -0.170 4.496 4.660 0.009 0.000 0.294 7 W C 2.456 178.968 176.519 -0.012 0.000 1.212 7 W CA 0.373 57.703 57.345 -0.025 0.000 1.271 7 W CB 0.103 29.536 29.460 -0.045 0.000 1.126 7 W HN 0.077 nan 8.180 nan 0.000 0.535 8 Q N -0.028 119.904 119.800 0.220 0.000 2.119 8 Q HA -0.189 4.155 4.340 0.007 0.000 0.201 8 Q C 2.212 178.276 176.000 0.107 0.000 0.972 8 Q CA 1.347 57.229 55.803 0.133 0.000 0.847 8 Q CB -0.570 28.224 28.738 0.094 0.000 0.903 8 Q HN 0.253 nan 8.270 nan 0.000 0.433 9 Q N -0.492 119.356 119.800 0.081 0.000 2.050 9 Q HA -0.114 4.230 4.340 0.007 0.000 0.202 9 Q C 2.175 178.236 176.000 0.101 0.000 0.980 9 Q CA 1.417 57.260 55.803 0.067 0.000 0.840 9 Q CB -0.392 28.365 28.738 0.031 0.000 0.898 9 Q HN 0.288 nan 8.270 nan 0.000 0.424 10 V N 1.541 121.527 119.914 0.119 0.000 2.287 10 V HA -0.260 3.864 4.120 0.007 0.000 0.248 10 V C 2.396 178.606 176.094 0.193 0.000 1.053 10 V CA 1.605 64.001 62.300 0.160 0.000 1.027 10 V CB -0.633 31.305 31.823 0.191 0.000 0.646 10 V HN 0.296 nan 8.190 nan 0.000 0.447 11 L N 0.106 121.440 121.223 0.186 0.000 2.376 11 L HA -0.089 4.255 4.340 0.007 0.000 0.219 11 L C 2.237 179.195 176.870 0.148 0.000 1.133 11 L CA 1.417 56.359 54.840 0.170 0.000 0.816 11 L CB -0.695 41.433 42.059 0.116 0.000 0.933 11 L HN 0.449 nan 8.230 nan 0.000 0.449 12 N N -0.165 118.603 118.700 0.112 0.000 2.207 12 N HA -0.119 4.625 4.740 0.007 0.000 0.182 12 N C 1.760 177.294 175.510 0.040 0.000 1.020 12 N CA 0.711 53.801 53.050 0.065 0.000 0.858 12 N CB 0.154 38.672 38.487 0.052 0.000 0.991 12 N HN -0.044 nan 8.380 nan 0.000 0.427 13 V N -0.009 119.944 119.914 0.066 0.000 2.295 13 V HA -0.190 3.934 4.120 0.007 0.000 0.246 13 V C 1.906 177.973 176.094 -0.044 0.000 1.049 13 V CA 1.441 63.739 62.300 -0.003 0.000 1.024 13 V CB -0.722 31.137 31.823 0.060 0.000 0.648 13 V HN 0.541 nan 8.190 nan 0.000 0.447 14 W N 1.041 122.273 121.300 -0.114 0.000 2.364 14 W HA -0.166 4.497 4.660 0.006 0.000 0.281 14 W C 2.115 178.547 176.519 -0.146 0.000 1.219 14 W CA 1.425 58.689 57.345 -0.135 0.000 1.220 14 W CB -0.348 29.064 29.460 -0.080 0.000 1.127 14 W HN 0.396 nan 8.180 nan 0.000 0.556 15 G N 0.780 109.539 108.800 -0.068 0.000 2.442 15 G HA2 -0.303 3.661 3.960 0.007 0.000 0.219 15 G HA3 -0.303 3.661 3.960 0.007 0.000 0.219 15 G C 1.561 176.324 174.900 -0.228 0.000 1.141 15 G CA 0.993 46.024 45.100 -0.115 0.000 0.763 15 G HN 0.253 nan 8.290 nan 0.000 0.554 16 K N -0.097 120.129 120.400 -0.291 0.000 2.097 16 K HA 0.029 4.354 4.320 0.007 0.000 0.205 16 K C 2.520 178.838 176.600 -0.470 0.000 1.050 16 K CA 0.867 56.952 56.287 -0.337 0.000 0.938 16 K CB -0.164 32.021 32.500 -0.524 0.000 0.718 16 K HN 0.226 nan 8.250 nan 0.000 0.442 17 V N 1.799 121.232 119.914 -0.801 0.000 2.427 17 V HA -0.194 3.930 4.120 0.007 0.000 0.248 17 V C 1.869 177.493 176.094 -0.783 0.000 1.051 17 V CA 1.657 63.221 62.300 -1.227 0.000 1.048 17 V CB -0.378 30.478 31.823 -1.612 0.000 0.666 17 V HN 0.310 nan 8.190 nan 0.000 0.456 18 E N 0.251 120.066 120.200 -0.642 0.000 2.265 18 E HA -0.169 4.185 4.350 0.007 0.000 0.196 18 E C 2.282 178.769 176.600 -0.189 0.000 0.996 18 E CA 1.013 57.204 56.400 -0.349 0.000 0.832 18 E CB -0.256 29.303 29.700 -0.235 0.000 0.756 18 E HN 0.617 nan 8.360 nan 0.000 0.491 19 A N 1.290 124.010 122.820 -0.167 0.000 1.978 19 A HA -0.170 4.154 4.320 0.007 0.000 0.220 19 A C 1.010 178.577 177.584 -0.028 0.000 1.170 19 A CA 1.472 53.472 52.037 -0.063 0.000 0.636 19 A CB 0.164 19.151 19.000 -0.021 0.000 0.810 19 A HN 0.178 nan 8.150 nan 0.000 0.448 20 D N -1.938 118.457 120.400 -0.010 0.000 2.445 20 D HA 0.230 4.874 4.640 0.007 0.000 0.236 20 D C 0.380 176.717 176.300 0.061 0.000 1.315 20 D CA -0.307 53.713 54.000 0.034 0.000 0.924 20 D CB 0.051 40.883 40.800 0.052 0.000 1.447 20 D HN 0.133 nan 8.370 nan 0.000 0.532 21 I N 1.682 122.231 120.570 -0.035 0.000 2.500 21 I HA 0.214 4.389 4.170 0.007 0.000 0.252 21 I C 1.858 177.973 176.117 -0.004 0.000 1.142 21 I CA 1.447 62.708 61.300 -0.064 0.000 1.451 21 I CB -0.254 37.688 38.000 -0.096 0.000 1.093 21 I HN 0.220 nan 8.210 nan 0.000 0.430 22 A N 1.385 124.203 122.820 -0.004 0.000 1.898 22 A HA 0.077 4.401 4.320 0.007 0.000 0.216 22 A C 2.398 179.967 177.584 -0.024 0.000 1.181 22 A CA 1.531 53.561 52.037 -0.012 0.000 0.620 22 A CB -1.740 17.253 19.000 -0.012 0.000 0.819 22 A HN 0.541 nan 8.150 nan 0.000 0.442 23 G N -1.245 107.536 108.800 -0.031 0.000 2.402 23 G HA2 -0.203 3.762 3.960 0.007 0.000 0.216 23 G HA3 -0.203 3.762 3.960 0.007 0.000 0.216 23 G C 1.383 176.206 174.900 -0.129 0.000 1.162 23 G CA 1.256 46.300 45.100 -0.095 0.000 0.777 23 G HN 0.685 nan 8.290 nan 0.000 0.539 24 H N 0.155 119.158 119.070 -0.111 0.000 2.357 24 H HA 0.048 4.608 4.556 0.007 0.000 0.301 24 H C 2.836 178.101 175.328 -0.104 0.000 1.082 24 H CA 1.296 57.272 56.048 -0.119 0.000 1.342 24 H CB -0.318 29.347 29.762 -0.163 0.000 1.389 24 H HN 0.350 nan 8.280 nan 0.000 0.511 25 G N 0.524 109.339 108.800 0.026 0.000 2.476 25 G HA2 -0.381 3.584 3.960 0.007 0.000 0.218 25 G HA3 -0.381 3.584 3.960 0.007 0.000 0.218 25 G C 1.614 176.473 174.900 -0.067 0.000 1.164 25 G CA 1.247 46.334 45.100 -0.021 0.000 0.768 25 G HN 0.586 nan 8.290 nan 0.000 0.560 26 Q N 0.029 119.782 119.800 -0.079 0.000 2.079 26 Q HA 0.031 4.376 4.340 0.007 0.000 0.200 26 Q C 2.195 178.123 176.000 -0.119 0.000 0.974 26 Q CA 1.837 57.574 55.803 -0.111 0.000 0.840 26 Q CB -0.363 28.315 28.738 -0.099 0.000 0.898 26 Q HN 0.474 nan 8.270 nan 0.000 0.430 27 E N 0.501 120.640 120.200 -0.102 0.000 2.077 27 E HA -0.149 4.205 4.350 0.007 0.000 0.193 27 E C 1.896 178.448 176.600 -0.079 0.000 0.989 27 E CA 1.585 57.930 56.400 -0.091 0.000 0.800 27 E CB -0.091 29.549 29.700 -0.100 0.000 0.746 27 E HN 0.295 nan 8.360 nan 0.000 0.452 28 V N 0.749 120.622 119.914 -0.069 0.000 2.255 28 V HA -0.286 3.838 4.120 0.007 0.000 0.247 28 V C 2.421 178.418 176.094 -0.162 0.000 1.051 28 V CA 1.812 64.074 62.300 -0.064 0.000 1.018 28 V CB -0.540 31.269 31.823 -0.024 0.000 0.641 28 V HN 0.347 nan 8.190 nan 0.000 0.445 29 L N -0.773 120.296 121.223 -0.257 0.000 2.046 29 L HA -0.191 4.153 4.340 0.007 0.000 0.208 29 L C 2.399 178.920 176.870 -0.583 0.000 1.077 29 L CA 1.755 56.260 54.840 -0.558 0.000 0.747 29 L CB -0.510 41.222 42.059 -0.544 0.000 0.896 29 L HN 0.286 nan 8.230 nan 0.000 0.432 30 I N -0.432 119.971 120.570 -0.280 0.000 2.226 30 I HA -0.286 3.889 4.170 0.007 0.000 0.245 30 I C 2.798 178.844 176.117 -0.119 0.000 1.100 30 I CA 0.859 62.072 61.300 -0.145 0.000 1.374 30 I CB -0.281 37.668 38.000 -0.085 0.000 1.057 30 I HN 0.247 nan 8.210 nan 0.000 0.413 31 R N 1.578 122.006 120.500 -0.120 0.000 2.081 31 R HA -0.189 4.155 4.340 0.007 0.000 0.235 31 R C 2.076 178.328 176.300 -0.080 0.000 1.131 31 R CA 1.730 57.770 56.100 -0.098 0.000 0.960 31 R CB -1.138 29.122 30.300 -0.067 0.000 0.856 31 R HN 0.271 nan 8.270 nan 0.000 0.436 32 L N -0.125 121.030 121.223 -0.113 0.000 1.970 32 L HA -0.092 4.252 4.340 0.007 0.000 0.212 32 L C 2.014 178.924 176.870 0.067 0.000 1.071 32 L CA 1.920 56.736 54.840 -0.040 0.000 0.751 32 L CB -0.825 41.123 42.059 -0.185 0.000 0.889 32 L HN 0.151 nan 8.230 nan 0.000 0.432 33 F N -0.188 119.765 119.950 0.004 0.000 2.234 33 F HA -0.128 4.403 4.527 0.007 0.000 0.299 33 F C 2.699 178.465 175.800 -0.057 0.000 1.087 33 F CA 1.387 59.376 58.000 -0.018 0.000 1.340 33 F CB -1.995 36.975 39.000 -0.050 0.000 1.031 33 F HN 0.359 nan 8.300 nan 0.000 0.500 34 T N -3.002 111.600 114.554 0.080 0.000 2.937 34 T HA 0.083 4.438 4.350 0.007 0.000 0.260 34 T C 2.354 176.976 174.700 -0.130 0.000 1.051 34 T CA 1.005 63.092 62.100 -0.021 0.000 1.141 34 T CB -0.937 67.905 68.868 -0.043 0.000 0.879 34 T HN 0.229 nan 8.240 nan 0.000 0.459 35 G N 0.551 109.226 108.800 -0.207 0.000 2.421 35 G HA2 -0.020 3.944 3.960 0.007 0.000 0.217 35 G HA3 -0.020 3.944 3.960 0.007 0.000 0.217 35 G C 0.675 175.006 174.900 -0.949 0.000 1.143 35 G CA 0.210 45.003 45.100 -0.511 0.000 0.784 35 G HN 0.688 nan 8.290 nan 0.000 0.541 36 H N -0.323 118.635 119.070 -0.187 0.000 2.488 36 H HA 0.201 4.760 4.556 0.005 0.000 0.237 36 H C -1.986 173.310 175.328 -0.053 0.000 1.395 36 H CA -1.375 54.550 56.048 -0.205 0.000 1.491 36 H CB 1.760 31.269 29.762 -0.421 0.000 1.567 36 H HN 0.114 nan 8.280 nan 0.000 0.508 37 P HA -0.228 nan 4.420 nan 0.000 0.218 37 P C 1.729 179.069 177.300 0.067 0.000 1.146 37 P CA 1.253 64.380 63.100 0.045 0.000 0.820 37 P CB 0.391 32.096 31.700 0.008 0.000 0.778 38 E N -0.111 120.139 120.200 0.083 0.000 2.204 38 E HA -0.168 4.186 4.350 0.007 0.000 0.195 38 E C 1.497 178.154 176.600 0.096 0.000 0.990 38 E CA 2.003 58.469 56.400 0.110 0.000 0.821 38 E CB -1.658 28.146 29.700 0.173 0.000 0.750 38 E HN 0.338 nan 8.360 nan 0.000 0.477 39 T N -0.401 114.177 114.554 0.040 0.000 2.915 39 T HA -0.099 4.255 4.350 0.007 0.000 0.269 39 T C 1.982 176.875 174.700 0.321 0.000 1.071 39 T CA 0.880 63.044 62.100 0.107 0.000 1.132 39 T CB -0.353 68.596 68.868 0.135 0.000 0.878 39 T HN 0.107 nan 8.240 nan 0.000 0.479 40 L N 1.369 122.664 121.223 0.120 0.000 2.083 40 L HA 0.026 4.370 4.340 0.007 0.000 0.209 40 L C 2.499 179.375 176.870 0.010 0.000 1.083 40 L CA 1.706 56.401 54.840 -0.242 0.000 0.752 40 L CB -0.695 41.126 42.059 -0.396 0.000 0.899 40 L HN 0.147 nan 8.230 nan 0.000 0.433 41 E N -0.197 120.045 120.200 0.071 0.000 2.333 41 E HA -0.186 4.168 4.350 0.007 0.000 0.198 41 E C 1.835 178.493 176.600 0.097 0.000 1.007 41 E CA 0.552 57.002 56.400 0.082 0.000 0.845 41 E CB -0.079 29.677 29.700 0.093 0.000 0.766 41 E HN 0.460 nan 8.360 nan 0.000 0.507 42 K N -0.197 120.286 120.400 0.138 0.000 2.366 42 K HA 0.017 4.342 4.320 0.007 0.000 0.198 42 K C 0.296 176.791 176.600 -0.176 0.000 1.044 42 K CA 0.197 56.495 56.287 0.018 0.000 0.973 42 K CB -0.060 32.469 32.500 0.049 0.000 0.767 42 K HN 0.059 nan 8.250 nan 0.000 0.475 43 F N 1.141 121.076 119.950 -0.025 0.000 2.313 43 F HA 0.122 4.653 4.527 0.006 0.000 0.369 43 F C 0.977 176.666 175.800 -0.185 0.000 1.109 43 F CA -0.736 57.186 58.000 -0.130 0.000 1.132 43 F CB 1.192 40.169 39.000 -0.039 0.000 1.291 43 F HN -0.122 nan 8.300 nan 0.000 0.496 44 D N 1.375 121.727 120.400 -0.081 0.000 2.311 44 D HA -0.148 4.497 4.640 0.007 0.000 0.212 44 D C 1.417 177.646 176.300 -0.119 0.000 0.972 44 D CA 1.425 55.374 54.000 -0.085 0.000 0.887 44 D CB 0.189 40.931 40.800 -0.096 0.000 0.915 44 D HN 0.616 nan 8.370 nan 0.000 0.497 45 E N -1.587 118.428 120.200 -0.309 0.000 2.460 45 E HA 0.089 4.443 4.350 0.007 0.000 0.200 45 E C 0.386 176.881 176.600 -0.175 0.000 1.011 45 E CA 0.125 56.324 56.400 -0.335 0.000 0.912 45 E CB 0.396 29.685 29.700 -0.686 0.000 0.953 45 E HN 0.266 nan 8.360 nan 0.000 0.494 46 F N 0.211 120.237 119.950 0.127 0.000 2.746 46 F HA 0.200 4.731 4.527 0.007 0.000 0.320 46 F C 1.363 177.090 175.800 -0.123 0.000 1.097 46 F CA -0.445 57.535 58.000 -0.033 0.000 1.195 46 F CB 0.100 38.978 39.000 -0.204 0.000 1.056 46 F HN -0.101 nan 8.300 nan 0.000 0.562 47 K N 0.872 121.358 120.400 0.144 0.000 2.519 47 K HA -0.160 4.165 4.320 0.007 0.000 0.196 47 K C 1.355 177.999 176.600 0.073 0.000 1.041 47 K CA 1.656 57.975 56.287 0.052 0.000 0.954 47 K CB -0.752 31.784 32.500 0.061 0.000 0.774 47 K HN 0.413 nan 8.250 nan 0.000 0.480 48 H N 0.839 119.913 119.070 0.007 0.000 2.544 48 H HA 0.120 4.681 4.556 0.007 0.000 0.269 48 H C 0.579 175.910 175.328 0.004 0.000 0.970 48 H CA -0.135 55.917 56.048 0.007 0.000 1.219 48 H CB -0.297 29.474 29.762 0.015 0.000 1.421 48 H HN 0.118 nan 8.280 nan 0.000 0.555 49 L N 2.320 123.318 121.223 -0.374 0.000 2.399 49 L HA 0.204 4.548 4.340 0.007 0.000 0.257 49 L C 1.011 177.791 176.870 -0.149 0.000 1.236 49 L CA -0.156 54.519 54.840 -0.275 0.000 1.144 49 L CB 0.482 42.347 42.059 -0.323 0.000 1.379 49 L HN 0.044 nan 8.230 nan 0.000 0.414 50 K N 0.127 120.473 120.400 -0.091 0.000 2.366 50 K HA 0.006 4.331 4.320 0.007 0.000 0.198 50 K C 0.960 177.536 176.600 -0.040 0.000 1.044 50 K CA 0.594 56.847 56.287 -0.057 0.000 0.973 50 K CB 0.175 32.656 32.500 -0.031 0.000 0.767 50 K HN 0.601 nan 8.250 nan 0.000 0.475 51 T N -2.777 111.753 114.554 -0.040 0.000 2.932 51 T HA 0.169 4.523 4.350 0.007 0.000 0.289 51 T C 0.926 175.608 174.700 -0.029 0.000 1.039 51 T CA -0.925 61.157 62.100 -0.029 0.000 1.024 51 T CB 2.341 71.193 68.868 -0.026 0.000 1.090 51 T HN 0.078 nan 8.240 nan 0.000 0.496 52 E N 0.815 121.000 120.200 -0.024 0.000 2.130 52 E HA -0.224 4.131 4.350 0.007 0.000 0.196 52 E C 2.155 178.734 176.600 -0.035 0.000 0.998 52 E CA 1.560 57.944 56.400 -0.027 0.000 0.806 52 E CB -0.520 29.162 29.700 -0.030 0.000 0.738 52 E HN 0.801 nan 8.360 nan 0.000 0.459 53 A N 0.870 123.670 122.820 -0.033 0.000 1.930 53 A HA -0.208 4.116 4.320 0.007 0.000 0.217 53 A C 1.883 179.445 177.584 -0.038 0.000 1.175 53 A CA 1.618 53.635 52.037 -0.033 0.000 0.627 53 A CB -0.435 18.549 19.000 -0.026 0.000 0.815 53 A HN 0.356 nan 8.150 nan 0.000 0.443 54 E N -0.539 119.635 120.200 -0.043 0.000 2.106 54 E HA -0.143 4.211 4.350 0.007 0.000 0.192 54 E C 2.058 178.612 176.600 -0.077 0.000 0.984 54 E CA 1.288 57.655 56.400 -0.056 0.000 0.806 54 E CB -0.294 29.367 29.700 -0.066 0.000 0.750 54 E HN 0.648 nan 8.360 nan 0.000 0.458 55 M N 0.677 120.232 119.600 -0.075 0.000 2.086 55 M HA -0.181 4.303 4.480 0.007 0.000 0.261 55 M C 2.166 178.413 176.300 -0.089 0.000 1.067 55 M CA 1.481 56.728 55.300 -0.088 0.000 1.116 55 M CB -0.148 32.428 32.600 -0.040 0.000 1.348 55 M HN -0.127 nan 8.290 nan 0.000 0.407 56 K N 0.437 120.797 120.400 -0.067 0.000 2.152 56 K HA -0.069 4.255 4.320 0.007 0.000 0.206 56 K C 1.595 178.163 176.600 -0.054 0.000 1.048 56 K CA 1.413 57.663 56.287 -0.062 0.000 0.933 56 K CB -0.242 32.227 32.500 -0.051 0.000 0.721 56 K HN 0.328 nan 8.250 nan 0.000 0.447 57 A N -0.067 122.725 122.820 -0.046 0.000 2.278 57 A HA 0.079 4.404 4.320 0.007 0.000 0.212 57 A C 0.487 178.058 177.584 -0.022 0.000 1.213 57 A CA 0.051 52.070 52.037 -0.029 0.000 0.840 57 A CB 0.080 19.067 19.000 -0.022 0.000 0.866 57 A HN 0.103 nan 8.150 nan 0.000 0.489 58 S N -0.103 115.572 115.700 -0.042 0.000 2.474 58 S HA 0.354 4.829 4.470 0.007 0.000 0.321 58 S C 0.530 175.115 174.600 -0.025 0.000 1.080 58 S CA -0.553 57.633 58.200 -0.024 0.000 1.106 58 S CB 0.580 63.747 63.200 -0.055 0.000 0.984 58 S HN 0.313 nan 8.310 nan 0.000 0.464 59 E N 3.289 123.496 120.200 0.013 0.000 2.274 59 E HA -0.059 4.295 4.350 0.007 0.000 0.194 59 E C 0.896 177.522 176.600 0.043 0.000 0.996 59 E CA 0.756 57.167 56.400 0.017 0.000 0.840 59 E CB -0.018 29.700 29.700 0.029 0.000 0.772 59 E HN 0.690 nan 8.360 nan 0.000 0.491 60 D N 0.655 121.107 120.400 0.088 0.000 2.117 60 D HA -0.123 4.521 4.640 0.007 0.000 0.197 60 D C 2.096 178.470 176.300 0.124 0.000 0.987 60 D CA 0.451 54.567 54.000 0.193 0.000 0.829 60 D CB -0.194 40.800 40.800 0.324 0.000 0.961 60 D HN 0.152 nan 8.370 nan 0.000 0.460 61 L N 0.691 121.816 121.223 -0.163 0.000 2.017 61 L HA -0.167 4.177 4.340 0.007 0.000 0.208 61 L C 2.275 179.027 176.870 -0.197 0.000 1.073 61 L CA 1.445 55.967 54.840 -0.529 0.000 0.745 61 L CB -0.048 41.651 42.059 -0.602 0.000 0.894 61 L HN -0.098 nan 8.230 nan 0.000 0.432 62 K N -0.375 119.965 120.400 -0.101 0.000 2.097 62 K HA -0.221 4.103 4.320 0.007 0.000 0.206 62 K C 1.945 178.544 176.600 -0.003 0.000 1.049 62 K CA 1.769 58.023 56.287 -0.054 0.000 0.933 62 K CB -0.009 32.467 32.500 -0.039 0.000 0.717 62 K HN 0.454 nan 8.250 nan 0.000 0.442 63 E N -0.923 119.305 120.200 0.046 0.000 2.106 63 E HA -0.219 4.135 4.350 0.007 0.000 0.192 63 E C 1.935 178.605 176.600 0.116 0.000 0.984 63 E CA 1.104 57.553 56.400 0.082 0.000 0.806 63 E CB -0.109 29.658 29.700 0.112 0.000 0.750 63 E HN 0.385 nan 8.360 nan 0.000 0.458 64 H N 0.135 119.266 119.070 0.102 0.000 2.321 64 H HA -0.064 4.496 4.556 0.007 0.000 0.300 64 H C 2.065 177.449 175.328 0.092 0.000 1.087 64 H CA 1.937 58.084 56.048 0.165 0.000 1.319 64 H CB -0.514 29.432 29.762 0.307 0.000 1.379 64 H HN 0.183 nan 8.280 nan 0.000 0.501 65 G N -1.185 107.601 108.800 -0.024 0.000 2.469 65 G HA2 -0.300 3.664 3.960 0.007 0.000 0.220 65 G HA3 -0.300 3.664 3.960 0.007 0.000 0.220 65 G C 1.729 176.592 174.900 -0.063 0.000 1.136 65 G CA 1.456 46.512 45.100 -0.073 0.000 0.759 65 G HN 0.483 nan 8.290 nan 0.000 0.562 66 T N 0.750 115.284 114.554 -0.033 0.000 2.737 66 T HA -0.091 4.263 4.350 0.007 0.000 0.265 66 T C 2.539 177.231 174.700 -0.014 0.000 1.038 66 T CA 1.135 63.230 62.100 -0.010 0.000 1.144 66 T CB -0.362 68.512 68.868 0.011 0.000 0.866 66 T HN 0.057 nan 8.240 nan 0.000 0.434 67 V N 1.436 121.326 119.914 -0.041 0.000 2.252 67 V HA -0.195 3.929 4.120 0.007 0.000 0.249 67 V C 2.695 178.758 176.094 -0.052 0.000 1.056 67 V CA 1.559 63.837 62.300 -0.038 0.000 1.022 67 V CB -0.842 30.957 31.823 -0.039 0.000 0.641 67 V HN 0.306 nan 8.190 nan 0.000 0.445 68 V N -0.347 119.488 119.914 -0.131 0.000 2.255 68 V HA -0.282 3.842 4.120 0.007 0.000 0.247 68 V C 2.274 178.377 176.094 0.015 0.000 1.051 68 V CA 2.227 64.496 62.300 -0.052 0.000 1.018 68 V CB -0.543 31.242 31.823 -0.063 0.000 0.641 68 V HN 0.448 nan 8.190 nan 0.000 0.445 69 L N -0.369 120.882 121.223 0.046 0.000 2.217 69 L HA -0.138 4.207 4.340 0.007 0.000 0.211 69 L C 2.667 179.665 176.870 0.214 0.000 1.107 69 L CA 1.893 56.830 54.840 0.161 0.000 0.783 69 L CB -0.795 41.343 42.059 0.131 0.000 0.919 69 L HN 0.454 nan 8.230 nan 0.000 0.442 70 T N -0.425 114.200 114.554 0.118 0.000 2.857 70 T HA -0.075 4.279 4.350 0.007 0.000 0.266 70 T C 1.900 176.636 174.700 0.060 0.000 1.048 70 T CA 1.237 63.405 62.100 0.113 0.000 1.139 70 T CB 0.131 69.043 68.868 0.073 0.000 0.874 70 T HN 0.387 nan 8.240 nan 0.000 0.455 71 A N 1.175 124.014 122.820 0.032 0.000 1.877 71 A HA 0.074 4.399 4.320 0.007 0.000 0.216 71 A C 2.227 179.771 177.584 -0.066 0.000 1.186 71 A CA 1.622 53.662 52.037 0.006 0.000 0.620 71 A CB -0.942 18.078 19.000 0.034 0.000 0.822 71 A HN 0.529 nan 8.150 nan 0.000 0.443 72 L N 0.032 121.189 121.223 -0.110 0.000 2.093 72 L HA 0.042 4.386 4.340 0.007 0.000 0.208 72 L C 2.375 178.958 176.870 -0.478 0.000 1.085 72 L CA 2.112 56.766 54.840 -0.310 0.000 0.755 72 L CB -0.950 40.915 42.059 -0.322 0.000 0.904 72 L HN 0.304 nan 8.230 nan 0.000 0.435 73 G N -0.911 107.650 108.800 -0.399 0.000 2.446 73 G HA2 -0.235 3.729 3.960 0.007 0.000 0.217 73 G HA3 -0.235 3.729 3.960 0.007 0.000 0.217 73 G C 1.550 176.203 174.900 -0.411 0.000 1.168 73 G CA 0.603 45.294 45.100 -0.682 0.000 0.771 73 G HN 0.577 nan 8.290 nan 0.000 0.551 74 G N 1.072 109.764 108.800 -0.181 0.000 2.476 74 G HA2 -0.247 3.718 3.960 0.007 0.000 0.218 74 G HA3 -0.247 3.718 3.960 0.007 0.000 0.218 74 G C 1.793 176.611 174.900 -0.136 0.000 1.164 74 G CA 0.997 46.031 45.100 -0.111 0.000 0.768 74 G HN 0.453 nan 8.290 nan 0.000 0.560 75 I N 0.247 120.723 120.570 -0.156 0.000 2.252 75 I HA -0.075 4.100 4.170 0.007 0.000 0.245 75 I C 2.689 178.719 176.117 -0.145 0.000 1.102 75 I CA 0.526 61.764 61.300 -0.104 0.000 1.385 75 I CB -0.153 37.789 38.000 -0.096 0.000 1.064 75 I HN 0.126 nan 8.210 nan 0.000 0.414 76 L N 0.385 121.432 121.223 -0.293 0.000 2.083 76 L HA -0.202 4.142 4.340 0.007 0.000 0.209 76 L C 2.287 178.956 176.870 -0.335 0.000 1.083 76 L CA 1.385 56.055 54.840 -0.284 0.000 0.752 76 L CB -0.505 41.268 42.059 -0.477 0.000 0.899 76 L HN 0.176 nan 8.230 nan 0.000 0.433 77 K N -0.254 119.960 120.400 -0.310 0.000 2.442 77 K HA -0.087 4.237 4.320 0.007 0.000 0.198 77 K C 1.590 178.014 176.600 -0.293 0.000 1.042 77 K CA 0.483 56.613 56.287 -0.261 0.000 0.958 77 K CB 0.148 32.547 32.500 -0.170 0.000 0.766 77 K HN 0.085 nan 8.250 nan 0.000 0.474 78 K N 0.900 121.127 120.400 -0.288 0.000 2.487 78 K HA 0.021 4.345 4.320 0.007 0.000 0.192 78 K C -0.175 176.093 176.600 -0.553 0.000 1.027 78 K CA 0.275 56.400 56.287 -0.269 0.000 1.054 78 K CB 0.155 32.596 32.500 -0.098 0.000 0.824 78 K HN 0.079 nan 8.250 nan 0.000 0.510 79 K N 0.401 120.221 120.400 -0.966 0.000 3.490 79 K HA -0.258 4.066 4.320 0.007 0.000 0.273 79 K C 0.711 176.584 176.600 -1.211 0.000 0.916 79 K CA 0.341 55.425 56.287 -2.006 0.000 0.718 79 K CB -1.995 29.422 32.500 -1.806 0.000 1.477 79 K HN 0.530 nan 8.250 nan 0.000 0.452 80 G N 0.286 108.696 108.800 -0.650 0.000 2.234 80 G HA2 -0.317 3.647 3.960 0.007 0.000 0.260 80 G HA3 -0.317 3.647 3.960 0.007 0.000 0.260 80 G C -0.025 174.469 174.900 -0.677 0.000 0.987 80 G CA 0.482 45.336 45.100 -0.411 0.000 0.625 80 G HN 0.621 nan 8.290 nan 0.000 0.532 81 H N 1.364 120.200 119.070 -0.389 0.000 2.799 81 H HA 0.289 4.849 4.556 0.007 0.000 0.225 81 H C 1.281 176.508 175.328 -0.169 0.000 1.904 81 H CA 0.677 56.568 56.048 -0.262 0.000 1.344 81 H CB -1.026 28.637 29.762 -0.165 0.000 1.744 81 H HN 0.854 nan 8.280 nan 0.000 0.542 82 H N 0.060 119.168 119.070 0.065 0.000 2.567 82 H HA 0.102 4.662 4.556 0.007 0.000 0.267 82 H C 0.690 176.042 175.328 0.039 0.000 1.148 82 H CA -0.258 55.812 56.048 0.036 0.000 1.031 82 H CB 0.672 30.451 29.762 0.028 0.000 1.691 82 H HN 0.235 nan 8.280 nan 0.000 0.588 83 E N 1.717 122.053 120.200 0.227 0.000 2.085 83 E HA -0.193 4.162 4.350 0.007 0.000 0.194 83 E C 1.985 178.646 176.600 0.103 0.000 0.994 83 E CA 1.293 57.791 56.400 0.162 0.000 0.801 83 E CB -0.492 29.264 29.700 0.093 0.000 0.743 83 E HN 0.517 nan 8.360 nan 0.000 0.453 84 A N 1.131 123.998 122.820 0.078 0.000 2.015 84 A HA -0.156 4.169 4.320 0.007 0.000 0.219 84 A C 1.878 179.495 177.584 0.055 0.000 1.163 84 A CA 1.581 53.650 52.037 0.053 0.000 0.646 84 A CB -0.277 18.745 19.000 0.036 0.000 0.806 84 A HN 0.209 nan 8.150 nan 0.000 0.448 85 E N -0.656 119.587 120.200 0.070 0.000 2.190 85 E HA 0.078 4.433 4.350 0.007 0.000 0.191 85 E C 1.853 178.478 176.600 0.041 0.000 0.978 85 E CA 0.541 56.975 56.400 0.056 0.000 0.839 85 E CB -0.229 29.505 29.700 0.056 0.000 0.787 85 E HN 0.581 nan 8.360 nan 0.000 0.473 86 L N 0.408 121.648 121.223 0.029 0.000 2.109 86 L HA -0.086 4.258 4.340 0.007 0.000 0.207 86 L C 2.020 178.886 176.870 -0.008 0.000 1.086 86 L CA 1.148 55.968 54.840 -0.033 0.000 0.760 86 L CB 0.047 42.029 42.059 -0.129 0.000 0.910 86 L HN -0.030 nan 8.230 nan 0.000 0.437 87 K N 0.595 121.009 120.400 0.023 0.000 2.015 87 K HA -0.168 4.157 4.320 0.007 0.000 0.216 87 K C -0.636 175.985 176.600 0.035 0.000 1.052 87 K CA 2.400 58.705 56.287 0.029 0.000 0.937 87 K CB -1.425 31.094 32.500 0.032 0.000 0.719 87 K HN 0.292 nan 8.250 nan 0.000 0.446 88 P HA -0.210 nan 4.420 nan 0.000 0.216 88 P C 1.284 178.637 177.300 0.088 0.000 1.153 88 P CA 1.200 64.333 63.100 0.054 0.000 0.858 88 P CB 0.009 31.745 31.700 0.059 0.000 0.789 89 L N -0.063 121.215 121.223 0.092 0.000 2.017 89 L HA -0.105 4.239 4.340 0.007 0.000 0.208 89 L C 2.827 179.794 176.870 0.161 0.000 1.073 89 L CA 2.093 57.010 54.840 0.129 0.000 0.745 89 L CB -2.209 39.858 42.059 0.014 0.000 0.894 89 L HN -0.027 nan 8.230 nan 0.000 0.432 90 A N -1.175 121.690 122.820 0.076 0.000 1.933 90 A HA -0.244 4.080 4.320 0.007 0.000 0.218 90 A C 2.203 179.894 177.584 0.179 0.000 1.175 90 A CA 1.530 53.672 52.037 0.175 0.000 0.628 90 A CB -0.398 18.658 19.000 0.095 0.000 0.814 90 A HN 0.548 nan 8.150 nan 0.000 0.444 91 Q N -0.015 119.831 119.800 0.077 0.000 2.020 91 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 91 Q C 2.555 178.510 176.000 -0.075 0.000 0.982 91 Q CA 2.104 57.897 55.803 -0.017 0.000 0.838 91 Q CB -0.313 28.417 28.738 -0.013 0.000 0.899 91 Q HN 0.854 nan 8.270 nan 0.000 0.423 92 S N -0.075 115.628 115.700 0.006 0.000 2.382 92 S HA -0.198 4.276 4.470 0.007 0.000 0.228 92 S C 1.591 176.056 174.600 -0.226 0.000 1.027 92 S CA 1.366 59.489 58.200 -0.128 0.000 0.991 92 S CB -0.433 62.767 63.200 -0.000 0.000 0.823 92 S HN 0.397 nan 8.310 nan 0.000 0.469 93 H N 1.759 120.814 119.070 -0.026 0.000 2.428 93 H HA 0.375 4.935 4.556 0.007 0.000 0.296 93 H C 2.458 177.639 175.328 -0.245 0.000 1.062 93 H CA 1.224 57.313 56.048 0.068 0.000 1.350 93 H CB -0.562 29.359 29.762 0.265 0.000 1.403 93 H HN 0.587 nan 8.280 nan 0.000 0.533 94 A N -0.127 122.449 122.820 -0.406 0.000 1.874 94 A HA -0.127 4.198 4.320 0.007 0.000 0.214 94 A C 2.437 179.346 177.584 -1.125 0.000 1.189 94 A CA 1.953 53.238 52.037 -1.253 0.000 0.615 94 A CB -0.783 17.554 19.000 -1.105 0.000 0.830 94 A HN 0.543 nan 8.150 nan 0.000 0.443 95 T N -3.568 110.614 114.554 -0.619 0.000 3.044 95 T HA 0.131 4.486 4.350 0.007 0.000 0.255 95 T C 1.783 176.248 174.700 -0.391 0.000 1.073 95 T CA 1.255 63.080 62.100 -0.458 0.000 1.125 95 T CB 0.086 68.777 68.868 -0.296 0.000 0.908 95 T HN 0.369 nan 8.240 nan 0.000 0.480 96 K N -0.282 119.834 120.400 -0.474 0.000 2.157 96 K HA 0.056 4.380 4.320 0.007 0.000 0.207 96 K C 2.322 178.659 176.600 -0.439 0.000 1.030 96 K CA 0.440 56.433 56.287 -0.489 0.000 0.965 96 K CB -0.000 32.104 32.500 -0.660 0.000 0.877 96 K HN 0.338 nan 8.250 nan 0.000 0.460 97 H N 1.562 120.477 119.070 -0.258 0.000 2.462 97 H HA 0.074 4.634 4.556 0.007 0.000 0.292 97 H C 0.014 175.232 175.328 -0.184 0.000 1.049 97 H CA 0.729 56.625 56.048 -0.253 0.000 1.334 97 H CB 0.068 29.604 29.762 -0.376 0.000 1.404 97 H HN 0.185 nan 8.280 nan 0.000 0.544 98 K N 0.469 120.751 120.400 -0.197 0.000 3.393 98 K HA -0.133 4.191 4.320 0.007 0.000 0.272 98 K C -0.814 175.909 176.600 0.206 0.000 1.004 98 K CA 0.223 56.453 56.287 -0.095 0.000 0.764 98 K CB -1.573 30.932 32.500 0.009 0.000 1.373 98 K HN 0.174 nan 8.250 nan 0.000 0.458 99 I N 1.617 122.325 120.570 0.231 0.000 2.291 99 I HA 0.185 4.359 4.170 0.007 0.000 0.290 99 I C -1.824 174.531 176.117 0.396 0.000 1.050 99 I CA -2.928 58.550 61.300 0.296 0.000 1.245 99 I CB 0.124 38.370 38.000 0.409 0.000 1.405 99 I HN -0.028 nan 8.210 nan 0.000 0.478 100 P HA 0.068 nan 4.420 nan 0.000 0.267 100 P C 1.282 178.574 177.300 -0.013 0.000 1.200 100 P CA -0.116 62.878 63.100 -0.177 0.000 0.772 100 P CB 1.117 32.486 31.700 -0.551 0.000 0.855 101 I N 2.355 122.952 120.570 0.045 0.000 2.454 101 I HA -0.251 3.923 4.170 0.007 0.000 0.254 101 I C 2.026 178.060 176.117 -0.138 0.000 1.156 101 I CA 1.782 63.036 61.300 -0.076 0.000 1.433 101 I CB -0.279 37.633 38.000 -0.147 0.000 1.082 101 I HN 0.220 nan 8.210 nan 0.000 0.432 102 K N 0.208 120.482 120.400 -0.210 0.000 2.103 102 K HA -0.217 4.107 4.320 0.007 0.000 0.207 102 K C 1.972 178.264 176.600 -0.513 0.000 1.048 102 K CA 1.941 58.004 56.287 -0.373 0.000 0.930 102 K CB -0.597 31.670 32.500 -0.388 0.000 0.716 102 K HN 0.563 nan 8.250 nan 0.000 0.444 103 Y N -0.178 119.883 120.300 -0.399 0.000 2.352 103 Y HA -0.141 4.413 4.550 0.006 0.000 0.292 103 Y C 1.839 177.722 175.900 -0.027 0.000 1.136 103 Y CA 0.179 58.173 58.100 -0.177 0.000 1.227 103 Y CB 0.060 38.592 38.460 0.119 0.000 0.991 103 Y HN 0.001 nan 8.280 nan 0.000 0.545 104 L N 0.127 121.422 121.223 0.119 0.000 2.156 104 L HA -0.182 4.162 4.340 0.007 0.000 0.208 104 L C 2.427 179.351 176.870 0.090 0.000 1.095 104 L CA 1.280 56.194 54.840 0.123 0.000 0.770 104 L CB -0.461 41.619 42.059 0.034 0.000 0.914 104 L HN 0.355 nan 8.230 nan 0.000 0.439 105 E N 0.675 120.860 120.200 -0.025 0.000 2.047 105 E HA -0.201 4.153 4.350 0.007 0.000 0.191 105 E C 2.284 178.964 176.600 0.134 0.000 0.987 105 E CA 1.077 57.481 56.400 0.006 0.000 0.799 105 E CB -0.139 29.519 29.700 -0.070 0.000 0.752 105 E HN 0.417 nan 8.360 nan 0.000 0.449 106 F N 0.827 120.779 119.950 0.003 0.000 2.065 106 F HA -0.228 4.301 4.527 0.004 0.000 0.298 106 F C 2.643 178.448 175.800 0.008 0.000 1.112 106 F CA 0.611 58.547 58.000 -0.107 0.000 1.212 106 F CB -0.208 38.555 39.000 -0.395 0.000 0.975 106 F HN 0.112 nan 8.300 nan 0.000 0.476 107 I N -0.325 120.395 120.570 0.251 0.000 2.361 107 I HA -0.294 3.880 4.170 0.007 0.000 0.251 107 I C 2.275 178.485 176.117 0.156 0.000 1.133 107 I CA 1.197 62.604 61.300 0.179 0.000 1.413 107 I CB -0.131 37.979 38.000 0.183 0.000 1.073 107 I HN 0.061 nan 8.210 nan 0.000 0.424 108 S N 0.369 116.168 115.700 0.165 0.000 2.383 108 S HA -0.178 4.297 4.470 0.007 0.000 0.227 108 S C 1.542 176.235 174.600 0.154 0.000 1.026 108 S CA 1.306 59.593 58.200 0.144 0.000 0.981 108 S CB -0.300 62.986 63.200 0.144 0.000 0.818 108 S HN 0.490 nan 8.310 nan 0.000 0.472 109 D N 1.729 122.235 120.400 0.177 0.000 2.144 109 D HA 0.067 4.711 4.640 0.007 0.000 0.200 109 D C 2.134 178.549 176.300 0.191 0.000 0.978 109 D CA 1.048 55.162 54.000 0.189 0.000 0.833 109 D CB -0.412 40.510 40.800 0.203 0.000 0.961 109 D HN 0.367 nan 8.370 nan 0.000 0.470 110 A N 0.775 123.694 122.820 0.165 0.000 1.902 110 A HA -0.157 4.167 4.320 0.007 0.000 0.217 110 A C 2.354 180.026 177.584 0.147 0.000 1.181 110 A CA 0.925 53.044 52.037 0.135 0.000 0.623 110 A CB -0.718 18.334 19.000 0.086 0.000 0.818 110 A HN 0.199 nan 8.150 nan 0.000 0.443 111 I N 0.040 120.686 120.570 0.126 0.000 2.163 111 I HA -0.252 3.922 4.170 0.007 0.000 0.243 111 I C 2.175 178.358 176.117 0.109 0.000 1.085 111 I CA 0.973 62.333 61.300 0.101 0.000 1.347 111 I CB -0.289 37.766 38.000 0.091 0.000 1.044 111 I HN 0.260 nan 8.210 nan 0.000 0.408 112 I N 0.074 120.750 120.570 0.177 0.000 2.226 112 I HA -0.336 3.838 4.170 0.007 0.000 0.245 112 I C 2.584 178.874 176.117 0.289 0.000 1.100 112 I CA 1.767 63.223 61.300 0.259 0.000 1.374 112 I CB -1.701 36.492 38.000 0.321 0.000 1.057 112 I HN 0.421 nan 8.210 nan 0.000 0.413 113 H N 1.356 120.538 119.070 0.187 0.000 2.267 113 H HA -0.136 4.424 4.556 0.006 0.000 0.297 113 H C 2.321 177.723 175.328 0.122 0.000 1.080 113 H CA 2.351 58.499 56.048 0.167 0.000 1.278 113 H CB 0.116 29.939 29.762 0.101 0.000 1.365 113 H HN 0.087 nan 8.280 nan 0.000 0.489 114 V N 1.579 121.594 119.914 0.168 0.000 2.332 114 V HA -0.281 3.844 4.120 0.007 0.000 0.248 114 V C 3.081 179.163 176.094 -0.020 0.000 1.055 114 V CA 1.705 64.040 62.300 0.058 0.000 1.038 114 V CB -0.695 31.167 31.823 0.065 0.000 0.651 114 V HN 0.333 nan 8.190 nan 0.000 0.450 115 L N -1.043 120.134 121.223 -0.077 0.000 2.083 115 L HA -0.180 4.164 4.340 0.007 0.000 0.209 115 L C 2.634 179.422 176.870 -0.137 0.000 1.083 115 L CA 1.468 56.167 54.840 -0.235 0.000 0.752 115 L CB -0.804 40.716 42.059 -0.898 0.000 0.899 115 L HN 0.420 nan 8.230 nan 0.000 0.433 116 H N -1.542 117.550 119.070 0.037 0.000 2.462 116 H HA -0.073 4.488 4.556 0.008 0.000 0.292 116 H C 2.540 177.842 175.328 -0.044 0.000 1.049 116 H CA 1.490 57.604 56.048 0.110 0.000 1.334 116 H CB 0.279 30.101 29.762 0.099 0.000 1.404 116 H HN 0.244 nan 8.280 nan 0.000 0.544 117 S N 0.238 115.918 115.700 -0.033 0.000 2.395 117 S HA -0.034 4.440 4.470 0.007 0.000 0.225 117 S C 1.843 176.355 174.600 -0.147 0.000 1.027 117 S CA 0.655 58.784 58.200 -0.118 0.000 0.965 117 S CB 0.240 63.331 63.200 -0.182 0.000 0.812 117 S HN 0.313 nan 8.310 nan 0.000 0.482 118 K N -0.383 119.876 120.400 -0.236 0.000 2.361 118 K HA 0.115 4.439 4.320 0.007 0.000 0.196 118 K C -0.001 176.179 176.600 -0.700 0.000 1.039 118 K CA 0.482 56.472 56.287 -0.495 0.000 1.001 118 K CB 0.135 32.212 32.500 -0.705 0.000 0.795 118 K HN 0.489 nan 8.250 nan 0.000 0.495 119 H N 0.306 119.353 119.070 -0.040 0.000 2.716 119 H HA 0.201 4.761 4.556 0.006 0.000 0.230 119 H C -2.693 172.668 175.328 0.055 0.000 1.401 119 H CA -2.118 53.926 56.048 -0.007 0.000 1.168 119 H CB 0.383 30.123 29.762 -0.036 0.000 1.935 119 H HN -0.010 nan 8.280 nan 0.000 0.538 120 P HA 0.048 nan 4.420 nan 0.000 0.262 120 P C 1.301 178.676 177.300 0.125 0.000 1.199 120 P CA 1.226 64.403 63.100 0.128 0.000 0.763 120 P CB 0.610 32.344 31.700 0.056 0.000 0.790 121 G N 3.374 112.270 108.800 0.160 0.000 2.199 121 G HA2 -0.226 3.738 3.960 0.007 0.000 0.254 121 G HA3 -0.226 3.738 3.960 0.007 0.000 0.254 121 G C 0.570 175.543 174.900 0.120 0.000 0.982 121 G CA 0.107 45.277 45.100 0.116 0.000 0.632 121 G HN 0.480 nan 8.290 nan 0.000 0.529 122 D N -0.983 119.513 120.400 0.158 0.000 2.398 122 D HA 0.240 4.884 4.640 0.007 0.000 0.210 122 D C 0.108 176.521 176.300 0.188 0.000 1.094 122 D CA -0.164 53.919 54.000 0.139 0.000 0.839 122 D CB 0.281 41.157 40.800 0.126 0.000 0.963 122 D HN 0.280 nan 8.370 nan 0.000 0.506 123 F N 2.252 122.205 119.950 0.004 0.000 2.310 123 F HA 0.510 5.041 4.527 0.007 0.000 0.365 123 F C 0.748 176.540 175.800 -0.014 0.000 1.080 123 F CA -1.320 56.624 58.000 -0.095 0.000 1.187 123 F CB 0.238 39.059 39.000 -0.299 0.000 1.465 123 F HN -0.216 nan 8.300 nan 0.000 0.496 124 G N 2.384 111.149 108.800 -0.059 0.000 2.690 124 G HA2 0.308 4.273 3.960 0.007 0.000 0.239 124 G HA3 0.308 4.273 3.960 0.007 0.000 0.239 124 G C 0.885 175.624 174.900 -0.269 0.000 1.233 124 G CA -0.016 45.017 45.100 -0.112 0.000 0.847 124 G HN 0.885 nan 8.290 nan 0.000 0.588 125 A N 0.658 123.391 122.820 -0.145 0.000 1.908 125 A HA -0.114 4.210 4.320 0.007 0.000 0.218 125 A C 2.101 179.595 177.584 -0.150 0.000 1.181 125 A CA 2.315 54.269 52.037 -0.139 0.000 0.627 125 A CB -0.471 18.484 19.000 -0.075 0.000 0.818 125 A HN 0.724 nan 8.150 nan 0.000 0.445 126 D N 0.461 120.793 120.400 -0.113 0.000 2.097 126 D HA -0.016 4.628 4.640 0.007 0.000 0.197 126 D C 1.893 178.131 176.300 -0.104 0.000 0.984 126 D CA 1.561 55.509 54.000 -0.087 0.000 0.826 126 D CB -0.982 39.787 40.800 -0.053 0.000 0.973 126 D HN 0.380 nan 8.370 nan 0.000 0.460 127 A N 0.491 123.236 122.820 -0.125 0.000 1.908 127 A HA -0.285 4.040 4.320 0.007 0.000 0.218 127 A C 2.305 179.785 177.584 -0.174 0.000 1.181 127 A CA 2.154 54.142 52.037 -0.081 0.000 0.627 127 A CB -1.029 17.977 19.000 0.010 0.000 0.818 127 A HN 0.372 nan 8.150 nan 0.000 0.445 128 Q N -0.749 118.728 119.800 -0.537 0.000 2.050 128 Q HA -0.126 4.218 4.340 0.007 0.000 0.202 128 Q C 2.097 178.021 176.000 -0.127 0.000 0.980 128 Q CA 1.733 57.234 55.803 -0.504 0.000 0.840 128 Q CB -0.552 27.888 28.738 -0.496 0.000 0.898 128 Q HN 0.598 nan 8.270 nan 0.000 0.424 129 G N 0.279 109.006 108.800 -0.122 0.000 2.459 129 G HA2 -0.292 3.672 3.960 0.007 0.000 0.217 129 G HA3 -0.292 3.672 3.960 0.007 0.000 0.217 129 G C 1.453 176.315 174.900 -0.064 0.000 1.183 129 G CA 1.031 46.088 45.100 -0.072 0.000 0.776 129 G HN 0.513 nan 8.290 nan 0.000 0.552 130 A N 0.049 122.828 122.820 -0.069 0.000 1.902 130 A HA 0.001 4.326 4.320 0.007 0.000 0.217 130 A C 2.347 179.892 177.584 -0.065 0.000 1.181 130 A CA 2.320 54.301 52.037 -0.094 0.000 0.623 130 A CB -0.374 18.580 19.000 -0.077 0.000 0.818 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 M N -0.049 119.574 119.600 0.038 0.000 2.132 131 M HA -0.079 4.405 4.480 0.007 0.000 0.263 131 M C 1.993 178.332 176.300 0.065 0.000 1.065 131 M CA 2.344 57.702 55.300 0.097 0.000 1.122 131 M CB -0.940 31.815 32.600 0.258 0.000 1.365 131 M HN 0.373 nan 8.290 nan 0.000 0.411 132 T N 0.410 115.000 114.554 0.060 0.000 2.746 132 T HA -0.161 4.193 4.350 0.007 0.000 0.267 132 T C 1.831 176.539 174.700 0.013 0.000 1.039 132 T CA 1.663 63.795 62.100 0.054 0.000 1.142 132 T CB -0.205 68.692 68.868 0.049 0.000 0.866 132 T HN 0.429 nan 8.240 nan 0.000 0.444 133 K N 0.988 121.364 120.400 -0.040 0.000 2.057 133 K HA -0.003 4.322 4.320 0.007 0.000 0.207 133 K C 2.691 179.237 176.600 -0.090 0.000 1.049 133 K CA 1.218 57.456 56.287 -0.082 0.000 0.931 133 K CB -0.308 32.097 32.500 -0.159 0.000 0.714 133 K HN 0.293 nan 8.250 nan 0.000 0.440 134 A N 1.375 124.121 122.820 -0.123 0.000 1.902 134 A HA -0.133 4.191 4.320 0.007 0.000 0.217 134 A C 2.087 179.715 177.584 0.073 0.000 1.181 134 A CA 1.265 53.260 52.037 -0.070 0.000 0.623 134 A CB -0.595 18.374 19.000 -0.053 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.443 135 L N -0.896 120.363 121.223 0.060 0.000 2.201 135 L HA -0.159 4.186 4.340 0.007 0.000 0.212 135 L C 2.521 179.495 176.870 0.173 0.000 1.105 135 L CA 1.236 56.146 54.840 0.117 0.000 0.775 135 L CB -0.526 41.583 42.059 0.084 0.000 0.913 135 L HN 0.491 nan 8.230 nan 0.000 0.440 136 E N 0.207 120.466 120.200 0.098 0.000 2.047 136 E HA -0.229 4.126 4.350 0.007 0.000 0.191 136 E C 2.304 178.953 176.600 0.081 0.000 0.987 136 E CA 0.880 57.324 56.400 0.073 0.000 0.799 136 E CB -0.057 29.663 29.700 0.034 0.000 0.752 136 E HN 0.390 nan 8.360 nan 0.000 0.449 137 L N 0.550 121.835 121.223 0.103 0.000 1.989 137 L HA -0.221 4.123 4.340 0.007 0.000 0.211 137 L C 2.454 179.433 176.870 0.182 0.000 1.071 137 L CA 1.529 56.454 54.840 0.142 0.000 0.749 137 L CB -0.323 41.847 42.059 0.186 0.000 0.890 137 L HN 0.178 nan 8.230 nan 0.000 0.431 138 F N 0.672 120.655 119.950 0.055 0.000 2.065 138 F HA -0.331 4.199 4.527 0.006 0.000 0.298 138 F C 2.771 178.523 175.800 -0.080 0.000 1.112 138 F CA 2.128 60.098 58.000 -0.050 0.000 1.212 138 F CB -0.340 38.617 39.000 -0.072 0.000 0.975 138 F HN -0.052 nan 8.300 nan 0.000 0.476 139 R N 0.164 120.616 120.500 -0.081 0.000 2.081 139 R HA -0.228 4.116 4.340 0.007 0.000 0.235 139 R C 2.159 178.329 176.300 -0.217 0.000 1.131 139 R CA 1.872 57.842 56.100 -0.217 0.000 0.960 139 R CB -0.608 29.668 30.300 -0.039 0.000 0.856 139 R HN 0.392 nan 8.270 nan 0.000 0.436 140 N N 0.345 118.985 118.700 -0.100 0.000 2.142 140 N HA -0.150 4.595 4.740 0.007 0.000 0.186 140 N C 1.071 176.527 175.510 -0.091 0.000 1.023 140 N CA 1.767 54.772 53.050 -0.075 0.000 0.852 140 N CB -0.082 38.395 38.487 -0.017 0.000 0.998 140 N HN 0.162 nan 8.380 nan 0.000 0.424 141 D N -0.206 120.147 120.400 -0.079 0.000 2.178 141 D HA -0.067 4.578 4.640 0.007 0.000 0.201 141 D C 1.834 178.039 176.300 -0.158 0.000 0.980 141 D CA 0.694 54.661 54.000 -0.055 0.000 0.842 141 D CB -0.116 40.730 40.800 0.077 0.000 0.948 141 D HN 0.413 nan 8.370 nan 0.000 0.472 142 I N 0.907 121.277 120.570 -0.333 0.000 2.353 142 I HA -0.181 3.993 4.170 0.007 0.000 0.248 142 I C 2.418 178.309 176.117 -0.375 0.000 1.119 142 I CA 0.799 61.850 61.300 -0.416 0.000 1.417 142 I CB -0.148 37.448 38.000 -0.672 0.000 1.078 142 I HN -0.093 nan 8.210 nan 0.000 0.421 143 A N 0.773 123.396 122.820 -0.328 0.000 1.940 143 A HA -0.191 4.133 4.320 0.007 0.000 0.219 143 A C 2.528 180.084 177.584 -0.047 0.000 1.176 143 A CA 1.888 53.798 52.037 -0.211 0.000 0.631 143 A CB -0.830 18.078 19.000 -0.153 0.000 0.814 143 A HN 0.427 nan 8.150 nan 0.000 0.446 144 A N -0.257 122.540 122.820 -0.039 0.000 1.933 144 A HA -0.130 4.194 4.320 0.007 0.000 0.218 144 A C 2.077 179.692 177.584 0.052 0.000 1.175 144 A CA 1.691 53.735 52.037 0.011 0.000 0.628 144 A CB -0.275 18.728 19.000 0.005 0.000 0.814 144 A HN 0.402 nan 8.150 nan 0.000 0.444 145 K N -1.090 119.348 120.400 0.063 0.000 2.116 145 K HA -0.038 4.286 4.320 0.007 0.000 0.203 145 K C 1.776 178.512 176.600 0.227 0.000 1.052 145 K CA 1.132 57.488 56.287 0.115 0.000 0.952 145 K CB -0.572 31.989 32.500 0.102 0.000 0.729 145 K HN 0.742 nan 8.250 nan 0.000 0.446 146 Y N 1.698 122.014 120.300 0.025 0.000 2.224 146 Y HA -0.208 4.346 4.550 0.007 0.000 0.289 146 Y C 2.760 178.706 175.900 0.076 0.000 1.146 146 Y CA 0.964 59.118 58.100 0.090 0.000 1.182 146 Y CB 0.072 38.605 38.460 0.122 0.000 0.983 146 Y HN 0.076 nan 8.280 nan 0.000 0.524 147 K N 0.868 121.389 120.400 0.203 0.000 2.025 147 K HA -0.219 4.105 4.320 0.007 0.000 0.207 147 K C 1.713 178.361 176.600 0.079 0.000 1.049 147 K CA 1.628 57.978 56.287 0.105 0.000 0.933 147 K CB -0.147 32.393 32.500 0.066 0.000 0.714 147 K HN 0.341 nan 8.250 nan 0.000 0.438 148 E N 0.588 120.833 120.200 0.074 0.000 2.065 148 E HA -0.225 4.129 4.350 0.007 0.000 0.201 148 E C 1.912 178.535 176.600 0.039 0.000 1.016 148 E CA 1.696 58.125 56.400 0.048 0.000 0.818 148 E CB -0.142 29.584 29.700 0.043 0.000 0.749 148 E HN 0.339 nan 8.360 nan 0.000 0.453 149 L N -0.508 120.743 121.223 0.046 0.000 2.552 149 L HA 0.040 4.385 4.340 0.007 0.000 0.227 149 L C 1.343 178.236 176.870 0.038 0.000 1.146 149 L CA 0.373 55.224 54.840 0.020 0.000 0.858 149 L CB -0.236 41.811 42.059 -0.021 0.000 0.969 149 L HN 0.324 nan 8.230 nan 0.000 0.451 150 G N 0.565 109.401 108.800 0.059 0.000 2.221 150 G HA2 -0.354 3.610 3.960 0.007 0.000 0.265 150 G HA3 -0.354 3.610 3.960 0.007 0.000 0.265 150 G C 0.123 175.074 174.900 0.085 0.000 1.041 150 G CA -0.129 45.002 45.100 0.052 0.000 0.807 150 G HN 0.366 nan 8.290 nan 0.000 0.502 151 F N 1.367 121.260 119.950 -0.095 0.000 2.462 151 F HA 0.370 4.902 4.527 0.008 0.000 0.354 151 F C 1.658 177.411 175.800 -0.077 0.000 1.192 151 F CA -0.419 57.479 58.000 -0.170 0.000 1.173 151 F CB 0.601 39.356 39.000 -0.407 0.000 1.402 151 F HN 0.199 nan 8.300 nan 0.000 0.595 152 Q N 3.655 123.291 119.800 -0.275 0.000 2.156 152 Q HA -0.144 4.201 4.340 0.007 0.000 0.211 152 Q C 0.812 176.591 176.000 -0.368 0.000 0.995 152 Q CA 1.712 57.362 55.803 -0.254 0.000 0.877 152 Q CB -0.155 28.475 28.738 -0.179 0.000 0.920 152 Q HN 0.800 nan 8.270 nan 0.000 0.416 153 G N 0.000 108.367 108.800 -0.722 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 153 G CA 0.000 44.738 45.100 -0.604 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925