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 2p7m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDXXXX XXKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR Y 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 2.079 122.642 120.570 -0.011 0.000 2.471 2 I HA 0.140 4.312 4.170 0.003 0.000 0.286 2 I C 1.503 177.615 176.117 -0.008 0.000 1.079 2 I CA 0.504 61.796 61.300 -0.013 0.000 1.398 2 I CB 0.777 38.764 38.000 -0.022 0.000 1.403 2 I HN 0.869 nan 8.210 nan 0.000 0.530 3 S N 3.679 119.378 115.700 -0.003 0.000 2.524 3 S HA 0.397 4.869 4.470 0.003 0.000 0.216 3 S C 0.770 175.372 174.600 0.004 0.000 0.987 3 S CA 0.240 58.442 58.200 0.003 0.000 0.909 3 S CB 0.359 63.565 63.200 0.009 0.000 0.781 3 S HN 1.047 nan 8.310 nan 0.000 0.521 4 G N 0.475 109.274 108.800 -0.001 0.000 2.369 4 G HA2 0.312 4.274 3.960 0.003 0.000 0.293 4 G HA3 0.312 4.274 3.960 0.003 0.000 0.293 4 G C -1.780 173.116 174.900 -0.007 0.000 1.301 4 G CA -0.638 44.461 45.100 -0.001 0.000 0.913 4 G HN 0.508 nan 8.290 nan 0.000 0.540 5 L N 0.949 122.169 121.223 -0.006 0.000 2.349 5 L HA 0.711 5.053 4.340 0.003 0.000 0.275 5 L C 1.555 178.442 176.870 0.029 0.000 1.115 5 L CA 1.139 55.966 54.840 -0.022 0.000 0.820 5 L CB 1.578 43.619 42.059 -0.031 0.000 1.135 5 L HN 0.883 nan 8.230 nan 0.000 0.445 6 S N 3.716 119.417 115.700 0.002 0.000 2.384 6 S HA 0.185 4.657 4.470 0.003 0.000 0.217 6 S C 0.218 174.943 174.600 0.209 0.000 1.041 6 S CA 0.668 58.956 58.200 0.147 0.000 0.948 6 S CB -0.136 63.147 63.200 0.138 0.000 0.872 6 S HN 0.913 nan 8.310 nan 0.000 0.512 7 H N -1.468 117.498 119.070 -0.173 0.000 2.917 7 H HA 0.445 5.004 4.556 0.005 0.000 0.299 7 H C -1.732 173.413 175.328 -0.306 0.000 1.418 7 H CA -0.977 54.867 56.048 -0.340 0.000 1.138 7 H CB 0.116 29.231 29.762 -1.079 0.000 1.830 7 H HN 0.281 nan 8.280 nan 0.000 0.514 8 I N 1.581 122.035 120.570 -0.194 0.000 2.436 8 I HA 0.288 4.460 4.170 0.003 0.000 0.289 8 I C -0.379 175.676 176.117 -0.103 0.000 1.010 8 I CA -0.499 60.696 61.300 -0.174 0.000 1.098 8 I CB 2.148 40.086 38.000 -0.103 0.000 1.266 8 I HN 0.478 nan 8.210 nan 0.000 0.434 9 T N 7.262 121.759 114.554 -0.096 0.000 2.771 9 T HA 0.639 4.991 4.350 0.003 0.000 0.281 9 T C -0.300 174.385 174.700 -0.025 0.000 0.982 9 T CA -0.427 61.658 62.100 -0.026 0.000 0.978 9 T CB 0.961 69.830 68.868 0.001 0.000 0.930 9 T HN 0.272 nan 8.240 nan 0.000 0.447 10 L N 3.916 125.144 121.223 0.009 0.000 2.362 10 L HA 0.609 4.951 4.340 0.003 0.000 0.271 10 L C -0.627 176.312 176.870 0.116 0.000 1.002 10 L CA -1.278 53.554 54.840 -0.013 0.000 0.818 10 L CB 1.755 43.717 42.059 -0.162 0.000 1.298 10 L HN 0.375 nan 8.230 nan 0.000 0.420 11 I N 3.771 124.465 120.570 0.206 0.000 2.359 11 I HA 0.519 4.692 4.170 0.003 0.000 0.294 11 I C 0.035 176.303 176.117 0.252 0.000 0.987 11 I CA -0.578 60.836 61.300 0.191 0.000 1.225 11 I CB 1.653 39.736 38.000 0.139 0.000 1.366 11 I HN 0.302 nan 8.210 nan 0.000 0.466 12 V N 3.339 123.367 119.914 0.190 0.000 3.007 12 V HA 0.567 4.689 4.120 0.003 0.000 0.311 12 V C 0.529 176.694 176.094 0.119 0.000 1.120 12 V CA -0.937 61.471 62.300 0.180 0.000 0.980 12 V CB 2.234 34.181 31.823 0.207 0.000 1.033 12 V HN 0.639 nan 8.190 nan 0.000 0.429 13 K N 0.810 121.268 120.400 0.098 0.000 2.103 13 K HA 0.081 4.404 4.320 0.003 0.000 0.204 13 K C 0.569 177.205 176.600 0.060 0.000 1.052 13 K CA 1.663 57.989 56.287 0.065 0.000 0.945 13 K CB 0.025 32.553 32.500 0.047 0.000 0.722 13 K HN 0.911 nan 8.250 nan 0.000 0.443 14 D N -0.033 120.411 120.400 0.073 0.000 2.505 14 D HA 0.098 4.740 4.640 0.003 0.000 0.250 14 D C 0.770 177.127 176.300 0.094 0.000 1.164 14 D CA -0.192 53.842 54.000 0.057 0.000 0.870 14 D CB 1.009 41.815 40.800 0.010 0.000 1.160 14 D HN 0.012 nan 8.370 nan 0.000 0.549 15 L N 3.014 124.295 121.223 0.096 0.000 2.046 15 L HA -0.155 4.187 4.340 0.003 0.000 0.208 15 L C 1.854 178.812 176.870 0.147 0.000 1.077 15 L CA 0.770 55.690 54.840 0.133 0.000 0.747 15 L CB -0.166 41.961 42.059 0.112 0.000 0.896 15 L HN 0.366 nan 8.230 nan 0.000 0.432 16 N N 0.107 118.868 118.700 0.102 0.000 2.244 16 N HA -0.139 4.603 4.740 0.003 0.000 0.183 16 N C 1.723 177.299 175.510 0.109 0.000 1.016 16 N CA 1.053 54.164 53.050 0.102 0.000 0.866 16 N CB -0.062 38.461 38.487 0.059 0.000 0.980 16 N HN 0.368 nan 8.380 nan 0.000 0.430 17 K N 0.131 120.578 120.400 0.079 0.000 2.062 17 K HA 0.046 4.368 4.320 0.003 0.000 0.205 17 K C 1.773 178.522 176.600 0.248 0.000 1.051 17 K CA 1.037 57.362 56.287 0.064 0.000 0.941 17 K CB -0.078 32.340 32.500 -0.137 0.000 0.719 17 K HN 0.100 nan 8.250 nan 0.000 0.440 18 T N 0.809 115.513 114.554 0.249 0.000 2.867 18 T HA -0.089 4.263 4.350 0.003 0.000 0.268 18 T C 1.840 176.670 174.700 0.217 0.000 1.057 18 T CA 1.431 63.696 62.100 0.275 0.000 1.136 18 T CB -0.181 68.806 68.868 0.198 0.000 0.874 18 T HN 0.243 nan 8.240 nan 0.000 0.466 19 T N 2.030 116.702 114.554 0.196 0.000 2.708 19 T HA -0.024 4.328 4.350 0.003 0.000 0.266 19 T C 2.430 177.227 174.700 0.163 0.000 1.037 19 T CA 1.183 63.392 62.100 0.181 0.000 1.146 19 T CB -0.544 68.538 68.868 0.356 0.000 0.865 19 T HN 0.423 nan 8.240 nan 0.000 0.435 20 A N 0.928 123.870 122.820 0.203 0.000 1.940 20 A HA -0.059 4.263 4.320 0.003 0.000 0.219 20 A C 2.008 179.724 177.584 0.219 0.000 1.176 20 A CA 1.450 53.599 52.037 0.186 0.000 0.631 20 A CB -0.959 18.144 19.000 0.173 0.000 0.814 20 A HN 0.501 nan 8.150 nan 0.000 0.446 21 F N 0.616 120.648 119.950 0.135 0.000 2.051 21 F HA -0.149 4.379 4.527 0.003 0.000 0.296 21 F C 1.943 177.778 175.800 0.059 0.000 1.122 21 F CA 1.935 60.011 58.000 0.127 0.000 1.201 21 F CB -0.383 38.720 39.000 0.172 0.000 0.978 21 F HN 0.144 nan 8.300 nan 0.000 0.472 22 L N 0.012 121.278 121.223 0.071 0.000 2.042 22 L HA -0.265 4.077 4.340 0.003 0.000 0.210 22 L C 2.537 179.371 176.870 -0.059 0.000 1.076 22 L CA 1.687 56.451 54.840 -0.126 0.000 0.749 22 L CB -0.968 40.816 42.059 -0.459 0.000 0.893 22 L HN 0.281 nan 8.230 nan 0.000 0.432 23 Q N -0.345 119.441 119.800 -0.023 0.000 2.020 23 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 23 Q C 2.104 178.102 176.000 -0.005 0.000 0.982 23 Q CA 1.481 57.306 55.803 0.036 0.000 0.838 23 Q CB -0.188 28.608 28.738 0.096 0.000 0.899 23 Q HN 0.465 nan 8.270 nan 0.000 0.423 24 N N 0.641 119.324 118.700 -0.030 0.000 2.058 24 N HA -0.118 4.624 4.740 0.003 0.000 0.191 24 N C 1.812 177.222 175.510 -0.166 0.000 1.037 24 N CA 1.289 54.294 53.050 -0.075 0.000 0.848 24 N CB -0.150 38.304 38.487 -0.055 0.000 1.021 24 N HN 0.238 nan 8.380 nan 0.000 0.422 25 I N -1.107 119.284 120.570 -0.297 0.000 2.400 25 I HA -0.084 4.088 4.170 0.003 0.000 0.248 25 I C 0.793 176.596 176.117 -0.523 0.000 1.109 25 I CA 0.805 61.805 61.300 -0.500 0.000 1.425 25 I CB -0.090 37.355 38.000 -0.925 0.000 1.094 25 I HN -0.052 nan 8.210 nan 0.000 0.425 26 F N 0.544 120.298 119.950 -0.326 0.000 2.695 26 F HA 0.248 4.776 4.527 0.003 0.000 0.303 26 F C 0.734 176.440 175.800 -0.157 0.000 1.091 26 F CA -0.218 57.604 58.000 -0.297 0.000 1.300 26 F CB -0.388 38.328 39.000 -0.473 0.000 1.071 26 F HN 0.031 nan 8.300 nan 0.000 0.578 27 N N 0.508 119.228 118.700 0.033 0.000 2.725 27 N HA -0.185 4.557 4.740 0.003 0.000 0.249 27 N C 0.216 175.779 175.510 0.087 0.000 1.103 27 N CA 0.664 53.742 53.050 0.048 0.000 0.707 27 N CB -1.084 37.430 38.487 0.045 0.000 1.043 27 N HN 0.295 nan 8.380 nan 0.000 0.553 28 A N 0.777 123.653 122.820 0.092 0.000 2.511 28 A HA 0.150 4.472 4.320 0.003 0.000 0.242 28 A C 0.664 178.407 177.584 0.266 0.000 1.069 28 A CA 0.212 52.335 52.037 0.145 0.000 0.763 28 A CB 0.346 19.343 19.000 -0.006 0.000 1.001 28 A HN 0.319 nan 8.150 nan 0.000 0.498 29 E N 2.261 122.639 120.200 0.297 0.000 2.092 29 E HA 0.207 4.559 4.350 0.003 0.000 0.271 29 E C -0.241 176.516 176.600 0.262 0.000 0.919 29 E CA -0.341 56.206 56.400 0.245 0.000 0.760 29 E CB 0.535 30.322 29.700 0.146 0.000 1.106 29 E HN 0.744 nan 8.360 nan 0.000 0.408 30 E N 4.921 125.224 120.200 0.171 0.000 2.324 30 E HA 0.030 4.382 4.350 0.003 0.000 0.271 30 E C 0.652 177.169 176.600 -0.138 0.000 1.028 30 E CA 0.050 56.278 56.400 -0.287 0.000 0.890 30 E CB 0.512 30.017 29.700 -0.324 0.000 1.004 30 E HN 0.715 nan 8.360 nan 0.000 0.431 31 I N 2.128 122.623 120.570 -0.124 0.000 4.154 31 I HA 0.353 4.525 4.170 0.003 0.000 0.334 31 I C -0.718 175.438 176.117 0.066 0.000 1.371 31 I CA -0.588 60.713 61.300 0.001 0.000 1.110 31 I CB 0.514 38.544 38.000 0.049 0.000 1.085 31 I HN 0.388 nan 8.210 nan 0.000 0.398 32 Y N 0.689 120.875 120.300 -0.190 0.000 2.521 32 Y HA 0.654 5.206 4.550 0.003 0.000 0.328 32 Y C -1.190 174.512 175.900 -0.331 0.000 1.151 32 Y CA -1.053 56.887 58.100 -0.266 0.000 1.054 32 Y CB 1.708 39.932 38.460 -0.394 0.000 1.338 32 Y HN 0.022 nan 8.280 nan 0.000 0.453 33 S N 2.404 117.462 115.700 -1.070 0.000 2.751 33 S HA 0.700 5.172 4.470 0.003 0.000 0.310 33 S C -0.946 173.002 174.600 -1.086 0.000 1.128 33 S CA -0.131 57.555 58.200 -0.858 0.000 0.931 33 S CB 0.758 63.706 63.200 -0.420 0.000 1.177 33 S HN 1.434 nan 8.310 nan 0.000 0.530 34 S N 0.359 115.733 115.700 -0.543 0.000 3.082 34 S HA 0.061 4.533 4.470 0.003 0.000 0.371 34 S C 0.492 174.911 174.600 -0.301 0.000 1.191 34 S CA 0.196 58.192 58.200 -0.339 0.000 0.962 34 S CB -0.660 62.434 63.200 -0.177 0.000 0.652 34 S HN 1.286 nan 8.310 nan 0.000 0.476 35 G N 2.514 111.243 108.800 -0.117 0.000 4.829 35 G HA2 0.372 4.334 3.960 0.003 0.000 0.320 35 G HA3 0.372 4.334 3.960 0.003 0.000 0.320 35 G C -0.116 174.796 174.900 0.019 0.000 1.445 35 G CA -0.700 44.418 45.100 0.030 0.000 1.151 35 G HN 0.766 nan 8.290 nan 0.000 0.572 44 E N 0.712 120.910 120.200 -0.003 0.000 2.429 44 E HA 0.801 5.153 4.350 0.003 0.000 0.276 44 E C -0.895 175.655 176.600 -0.083 0.000 0.953 44 E CA -1.043 55.388 56.400 0.051 0.000 0.787 44 E CB 2.331 32.130 29.700 0.166 0.000 1.307 44 E HN 0.360 nan 8.360 nan 0.000 0.458 45 K N 0.890 121.334 120.400 0.073 0.000 2.508 45 K HA 0.477 4.799 4.320 0.003 0.000 0.260 45 K C -1.396 175.423 176.600 0.365 0.000 0.949 45 K CA -0.674 55.589 56.287 -0.041 0.000 0.834 45 K CB 2.083 34.570 32.500 -0.022 0.000 1.365 45 K HN 0.403 nan 8.250 nan 0.000 0.437 46 F N 1.640 121.609 119.950 0.031 0.000 2.508 46 F HA 0.564 5.093 4.527 0.005 0.000 0.325 46 F C -0.343 175.378 175.800 -0.132 0.000 1.090 46 F CA -1.088 57.045 58.000 0.222 0.000 0.945 46 F CB 1.300 40.525 39.000 0.374 0.000 1.156 46 F HN 0.300 nan 8.300 nan 0.000 0.463 47 F N 1.856 122.073 119.950 0.445 0.000 2.613 47 F HA 0.579 5.108 4.527 0.003 0.000 0.314 47 F C -0.833 175.116 175.800 0.247 0.000 1.075 47 F CA -0.861 57.302 58.000 0.271 0.000 0.945 47 F CB 2.000 41.111 39.000 0.186 0.000 1.310 47 F HN 0.104 nan 8.300 nan 0.000 0.467 48 L N 3.426 124.870 121.223 0.369 0.000 2.341 48 L HA 0.638 4.980 4.340 0.003 0.000 0.278 48 L C -1.069 175.934 176.870 0.222 0.000 1.005 48 L CA -0.553 54.439 54.840 0.254 0.000 0.818 48 L CB 1.939 44.093 42.059 0.159 0.000 1.259 48 L HN 0.496 nan 8.230 nan 0.000 0.418 49 I N 3.439 124.127 120.570 0.197 0.000 2.497 49 I HA 0.312 4.484 4.170 0.003 0.000 0.284 49 I C 0.600 176.822 176.117 0.174 0.000 1.060 49 I CA -0.545 60.846 61.300 0.153 0.000 1.071 49 I CB 1.887 39.939 38.000 0.086 0.000 1.216 49 I HN 0.822 nan 8.210 nan 0.000 0.442 50 A N 4.568 127.473 122.820 0.142 0.000 2.748 50 A HA -0.119 4.204 4.320 0.003 0.000 0.297 50 A C 1.463 179.124 177.584 0.128 0.000 1.508 50 A CA 1.223 53.340 52.037 0.134 0.000 0.799 50 A CB -1.813 17.284 19.000 0.162 0.000 1.011 50 A HN 1.939 nan 8.150 nan 0.000 0.500 51 G N -3.137 105.736 108.800 0.122 0.000 2.176 51 G HA2 -0.203 3.759 3.960 0.003 0.000 0.253 51 G HA3 -0.203 3.759 3.960 0.003 0.000 0.253 51 G C 0.060 175.042 174.900 0.137 0.000 0.979 51 G CA 0.425 45.590 45.100 0.108 0.000 0.641 51 G HN 1.458 nan 8.290 nan 0.000 0.530 52 L N -0.255 121.075 121.223 0.177 0.000 2.289 52 L HA 0.517 4.860 4.340 0.003 0.000 0.285 52 L C 0.514 177.558 176.870 0.291 0.000 1.049 52 L CA -1.234 53.733 54.840 0.211 0.000 0.804 52 L CB 0.896 43.082 42.059 0.212 0.000 1.195 52 L HN 0.187 nan 8.230 nan 0.000 0.428 53 W N 6.279 127.621 121.300 0.071 0.000 2.388 53 W HA 0.339 5.002 4.660 0.005 0.000 0.308 53 W C -1.000 175.567 176.519 0.080 0.000 1.263 53 W CA -0.843 56.529 57.345 0.046 0.000 1.286 53 W CB 0.318 29.765 29.460 -0.022 0.000 1.294 53 W HN 0.168 nan 8.180 nan 0.000 0.493 54 I N 8.127 128.944 120.570 0.412 0.000 2.362 54 I HA 0.126 4.298 4.170 0.003 0.000 0.289 54 I C -0.097 176.178 176.117 0.264 0.000 0.994 54 I CA -1.037 60.398 61.300 0.224 0.000 1.158 54 I CB 0.630 38.781 38.000 0.252 0.000 1.315 54 I HN 0.380 nan 8.210 nan 0.000 0.451 55 C N 8.945 128.273 119.300 0.047 0.000 2.303 55 C HA 0.729 5.191 4.460 0.003 0.000 0.326 55 C C 0.129 175.268 174.990 0.249 0.000 1.285 55 C CA -0.523 58.609 59.018 0.190 0.000 1.675 55 C CB -0.537 27.151 27.740 -0.087 0.000 2.289 55 C HN 0.671 nan 8.230 nan 0.000 0.512 56 I N 4.802 125.595 120.570 0.371 0.000 2.433 56 I HA 0.683 4.856 4.170 0.003 0.000 0.292 56 I C -0.674 175.594 176.117 0.253 0.000 1.001 56 I CA -0.812 60.655 61.300 0.279 0.000 1.119 56 I CB 1.529 39.713 38.000 0.306 0.000 1.289 56 I HN 0.547 nan 8.210 nan 0.000 0.438 57 M N 4.333 124.046 119.600 0.189 0.000 2.465 57 M HA 0.419 4.901 4.480 0.003 0.000 0.316 57 M C -0.405 175.972 176.300 0.130 0.000 1.121 57 M CA -0.509 54.884 55.300 0.155 0.000 0.934 57 M CB 2.459 35.142 32.600 0.137 0.000 1.692 57 M HN 0.657 nan 8.290 nan 0.000 0.444 58 E N 1.075 121.338 120.200 0.104 0.000 2.360 58 E HA 0.519 4.871 4.350 0.003 0.000 0.269 58 E C -0.205 176.441 176.600 0.076 0.000 1.022 58 E CA 0.126 56.578 56.400 0.087 0.000 0.887 58 E CB 0.786 30.525 29.700 0.065 0.000 0.990 58 E HN 0.823 nan 8.360 nan 0.000 0.426 59 G N 3.428 112.271 108.800 0.071 0.000 2.341 59 G HA2 0.032 3.995 3.960 0.003 0.000 0.299 59 G HA3 0.032 3.995 3.960 0.003 0.000 0.299 59 G C -1.459 173.470 174.900 0.048 0.000 1.274 59 G CA -0.848 44.286 45.100 0.057 0.000 0.853 59 G HN 0.522 nan 8.290 nan 0.000 0.493 60 D N 0.865 121.286 120.400 0.035 0.000 2.382 60 D HA 0.494 5.136 4.640 0.003 0.000 0.245 60 D C 0.740 177.045 176.300 0.008 0.000 1.120 60 D CA 0.313 54.325 54.000 0.019 0.000 0.890 60 D CB 1.436 42.242 40.800 0.009 0.000 1.201 60 D HN 0.263 nan 8.370 nan 0.000 0.433 61 S N 0.749 116.443 115.700 -0.010 0.000 2.593 61 S HA 0.186 4.658 4.470 0.003 0.000 0.269 61 S C 0.655 175.205 174.600 -0.083 0.000 1.334 61 S CA -0.682 57.483 58.200 -0.058 0.000 1.015 61 S CB 0.504 63.676 63.200 -0.046 0.000 0.912 61 S HN 0.243 nan 8.310 nan 0.000 0.541 62 L N 2.143 123.270 121.223 -0.161 0.000 2.456 62 L HA 0.052 4.394 4.340 0.003 0.000 0.272 62 L C 1.615 178.436 176.870 -0.082 0.000 1.189 62 L CA 0.050 54.819 54.840 -0.119 0.000 0.846 62 L CB 0.232 42.194 42.059 -0.161 0.000 1.111 62 L HN 0.768 nan 8.230 nan 0.000 0.475 63 Q N 1.012 120.780 119.800 -0.052 0.000 2.187 63 Q HA -0.001 4.341 4.340 0.003 0.000 0.199 63 Q C -0.239 175.734 176.000 -0.044 0.000 0.957 63 Q CA 0.857 56.635 55.803 -0.041 0.000 0.857 63 Q CB 0.376 29.097 28.738 -0.028 0.000 0.929 63 Q HN 0.518 nan 8.270 nan 0.000 0.453 64 E N 0.017 120.192 120.200 -0.042 0.000 2.392 64 E HA 0.402 4.754 4.350 0.003 0.000 0.269 64 E C -0.895 175.686 176.600 -0.032 0.000 0.924 64 E CA -0.605 55.772 56.400 -0.038 0.000 0.784 64 E CB 1.481 31.167 29.700 -0.024 0.000 1.292 64 E HN 0.031 nan 8.360 nan 0.000 0.447 65 R N 0.305 120.788 120.500 -0.028 0.000 2.368 65 R HA 0.577 4.919 4.340 0.003 0.000 0.302 65 R C 0.132 176.467 176.300 0.059 0.000 1.002 65 R CA -0.242 55.871 56.100 0.023 0.000 0.929 65 R CB 1.294 31.581 30.300 -0.022 0.000 1.073 65 R HN 0.681 nan 8.270 nan 0.000 0.464 66 T N -1.873 112.737 114.554 0.094 0.000 2.812 66 T HA 0.150 4.502 4.350 0.003 0.000 0.294 66 T C -0.285 174.503 174.700 0.147 0.000 1.159 66 T CA -0.664 61.496 62.100 0.099 0.000 1.008 66 T CB 0.856 69.761 68.868 0.062 0.000 1.289 66 T HN 0.560 nan 8.240 nan 0.000 0.514 67 Y N 0.979 121.282 120.300 0.004 0.000 2.471 67 Y HA 0.358 4.907 4.550 -0.001 0.000 0.286 67 Y C 0.654 176.635 175.900 0.135 0.000 1.188 67 Y CA -0.940 57.159 58.100 -0.001 0.000 1.286 67 Y CB -0.430 38.015 38.460 -0.025 0.000 1.072 67 Y HN 0.530 nan 8.280 nan 0.000 0.517 68 N N 2.742 121.464 118.700 0.037 0.000 2.475 68 N HA 0.065 4.807 4.740 0.003 0.000 0.267 68 N C -0.602 174.882 175.510 -0.042 0.000 1.169 68 N CA 0.674 53.705 53.050 -0.033 0.000 0.947 68 N CB 0.272 38.740 38.487 -0.031 0.000 1.061 68 N HN 0.498 nan 8.380 nan 0.000 0.466 69 H N -0.002 118.870 119.070 -0.330 0.000 2.917 69 H HA 0.320 4.877 4.556 0.003 0.000 0.299 69 H C -1.435 173.679 175.328 -0.357 0.000 1.418 69 H CA -0.708 55.117 56.048 -0.371 0.000 1.138 69 H CB 0.553 30.058 29.762 -0.429 0.000 1.830 69 H HN 0.096 nan 8.280 nan 0.000 0.514 70 I N 1.120 121.433 120.570 -0.427 0.000 2.460 70 I HA 0.610 4.782 4.170 0.003 0.000 0.298 70 I C 0.402 176.333 176.117 -0.311 0.000 0.989 70 I CA -0.560 60.467 61.300 -0.455 0.000 1.173 70 I CB 1.130 38.882 38.000 -0.414 0.000 1.338 70 I HN 0.760 nan 8.210 nan 0.000 0.456 71 A N 6.080 128.673 122.820 -0.379 0.000 2.343 71 A HA 0.771 5.093 4.320 0.003 0.000 0.308 71 A C -1.131 176.319 177.584 -0.223 0.000 1.092 71 A CA -0.393 51.557 52.037 -0.143 0.000 0.751 71 A CB 0.674 19.598 19.000 -0.126 0.000 1.203 71 A HN 0.437 nan 8.150 nan 0.000 0.452 72 F N 0.608 120.630 119.950 0.120 0.000 2.399 72 F HA 0.499 5.030 4.527 0.006 0.000 0.328 72 F C 0.838 176.673 175.800 0.059 0.000 1.084 72 F CA -0.090 57.975 58.000 0.108 0.000 1.053 72 F CB 1.627 40.748 39.000 0.201 0.000 1.209 72 F HN 0.645 nan 8.300 nan 0.000 0.502 73 Q N 3.896 123.824 119.800 0.213 0.000 2.257 73 Q HA 0.649 4.991 4.340 0.003 0.000 0.255 73 Q C -0.872 175.159 176.000 0.051 0.000 0.920 73 Q CA -0.455 55.415 55.803 0.112 0.000 0.927 73 Q CB 1.183 29.974 28.738 0.089 0.000 1.229 73 Q HN 0.718 nan 8.270 nan 0.000 0.433 74 I N -0.973 119.589 120.570 -0.014 0.000 3.457 74 I HA 0.514 4.686 4.170 0.003 0.000 0.307 74 I C -0.964 175.140 176.117 -0.023 0.000 1.138 74 I CA -1.346 59.932 61.300 -0.037 0.000 0.974 74 I CB 1.960 39.885 38.000 -0.125 0.000 1.324 74 I HN 0.398 nan 8.210 nan 0.000 0.485 75 Q N 1.025 120.830 119.800 0.009 0.000 2.214 75 Q HA 0.307 4.649 4.340 0.003 0.000 0.251 75 Q C 0.986 176.978 176.000 -0.013 0.000 0.936 75 Q CA -0.076 55.725 55.803 -0.004 0.000 0.894 75 Q CB 1.918 30.665 28.738 0.015 0.000 1.252 75 Q HN 0.892 nan 8.270 nan 0.000 0.448 76 S N 1.012 116.693 115.700 -0.031 0.000 2.400 76 S HA -0.214 4.258 4.470 0.003 0.000 0.232 76 S C 0.948 175.542 174.600 -0.010 0.000 1.025 76 S CA 1.644 59.825 58.200 -0.032 0.000 0.993 76 S CB -0.084 63.096 63.200 -0.033 0.000 0.808 76 S HN 0.590 nan 8.310 nan 0.000 0.478 77 E N 1.588 121.787 120.200 -0.002 0.000 2.482 77 E HA 0.031 4.383 4.350 0.003 0.000 0.196 77 E C 1.454 178.056 176.600 0.003 0.000 1.047 77 E CA 0.756 57.155 56.400 -0.002 0.000 0.869 77 E CB -0.266 29.431 29.700 -0.005 0.000 0.836 77 E HN 0.767 nan 8.360 nan 0.000 0.520 78 E N 0.011 120.230 120.200 0.032 0.000 2.481 78 E HA 0.052 4.404 4.350 0.003 0.000 0.198 78 E C 1.375 178.041 176.600 0.110 0.000 1.027 78 E CA -0.062 56.378 56.400 0.067 0.000 0.900 78 E CB 0.450 30.258 29.700 0.179 0.000 0.993 78 E HN 0.032 nan 8.360 nan 0.000 0.482 79 V N 2.050 122.002 119.914 0.063 0.000 2.255 79 V HA -0.303 3.819 4.120 0.003 0.000 0.247 79 V C 1.673 177.787 176.094 0.033 0.000 1.051 79 V CA 2.237 64.570 62.300 0.055 0.000 1.018 79 V CB -0.335 31.498 31.823 0.018 0.000 0.641 79 V HN 0.233 nan 8.190 nan 0.000 0.445 80 D N -0.532 119.868 120.400 0.000 0.000 2.104 80 D HA -0.199 4.443 4.640 0.003 0.000 0.194 80 D C 2.161 178.425 176.300 -0.060 0.000 0.994 80 D CA 1.607 55.593 54.000 -0.023 0.000 0.830 80 D CB -0.290 40.494 40.800 -0.028 0.000 0.959 80 D HN 0.622 nan 8.370 nan 0.000 0.452 81 E N -0.447 119.693 120.200 -0.100 0.000 2.049 81 E HA -0.234 4.119 4.350 0.003 0.000 0.198 81 E C 2.073 178.504 176.600 -0.282 0.000 1.007 81 E CA 1.099 57.370 56.400 -0.215 0.000 0.809 81 E CB -0.220 29.291 29.700 -0.315 0.000 0.749 81 E HN 0.399 nan 8.360 nan 0.000 0.450 82 Y N 0.632 120.840 120.300 -0.153 0.000 2.242 82 Y HA -0.171 4.382 4.550 0.005 0.000 0.291 82 Y C 2.764 178.522 175.900 -0.236 0.000 1.137 82 Y CA 1.613 59.578 58.100 -0.225 0.000 1.181 82 Y CB -0.304 38.012 38.460 -0.240 0.000 0.989 82 Y HN 0.121 nan 8.280 nan 0.000 0.527 83 T N -0.455 114.087 114.554 -0.019 0.000 2.684 83 T HA -0.246 4.106 4.350 0.003 0.000 0.267 83 T C 1.681 176.334 174.700 -0.078 0.000 1.036 83 T CA 1.793 63.864 62.100 -0.049 0.000 1.148 83 T CB -0.243 68.618 68.868 -0.011 0.000 0.863 83 T HN 0.209 nan 8.240 nan 0.000 0.436 84 E N 0.908 121.057 120.200 -0.085 0.000 2.106 84 E HA -0.015 4.338 4.350 0.003 0.000 0.192 84 E C 2.413 178.944 176.600 -0.115 0.000 0.984 84 E CA 0.974 57.322 56.400 -0.086 0.000 0.806 84 E CB -0.065 29.584 29.700 -0.087 0.000 0.750 84 E HN 0.281 nan 8.360 nan 0.000 0.458 85 R N -0.147 120.252 120.500 -0.168 0.000 2.096 85 R HA -0.071 4.271 4.340 0.003 0.000 0.235 85 R C 2.408 178.588 176.300 -0.199 0.000 1.127 85 R CA 1.422 57.404 56.100 -0.197 0.000 0.968 85 R CB -0.369 29.764 30.300 -0.278 0.000 0.861 85 R HN 0.320 nan 8.270 nan 0.000 0.440 86 I N 0.735 121.156 120.570 -0.248 0.000 2.286 86 I HA -0.234 3.938 4.170 0.003 0.000 0.245 86 I C 2.164 178.208 176.117 -0.122 0.000 1.104 86 I CA 1.225 62.338 61.300 -0.311 0.000 1.397 86 I CB -0.204 37.470 38.000 -0.544 0.000 1.072 86 I HN 0.073 nan 8.210 nan 0.000 0.417 87 K N 1.043 121.397 120.400 -0.076 0.000 2.152 87 K HA -0.145 4.177 4.320 0.003 0.000 0.206 87 K C 2.078 178.683 176.600 0.009 0.000 1.048 87 K CA 1.420 57.702 56.287 -0.008 0.000 0.933 87 K CB -0.229 32.268 32.500 -0.006 0.000 0.721 87 K HN 0.316 nan 8.250 nan 0.000 0.447 88 A N 0.815 123.624 122.820 -0.018 0.000 2.172 88 A HA -0.040 4.282 4.320 0.003 0.000 0.216 88 A C 1.671 179.279 177.584 0.041 0.000 1.154 88 A CA 0.865 52.902 52.037 0.000 0.000 0.701 88 A CB -0.234 18.748 19.000 -0.030 0.000 0.789 88 A HN 0.167 nan 8.150 nan 0.000 0.465 89 L N -1.396 119.866 121.223 0.066 0.000 2.607 89 L HA 0.184 4.526 4.340 0.003 0.000 0.228 89 L C 1.630 178.630 176.870 0.216 0.000 1.123 89 L CA 0.558 55.496 54.840 0.164 0.000 0.890 89 L CB -0.425 41.764 42.059 0.216 0.000 1.103 89 L HN 0.547 nan 8.230 nan 0.000 0.468 90 G N 1.354 110.244 108.800 0.151 0.000 2.187 90 G HA2 -0.289 3.673 3.960 0.003 0.000 0.261 90 G HA3 -0.289 3.673 3.960 0.003 0.000 0.261 90 G C 0.465 175.483 174.900 0.198 0.000 1.000 90 G CA 0.549 45.744 45.100 0.158 0.000 0.718 90 G HN 0.305 nan 8.290 nan 0.000 0.519 91 V N -2.566 117.479 119.914 0.218 0.000 2.953 91 V HA 0.722 4.845 4.120 0.003 0.000 0.304 91 V C 0.713 176.954 176.094 0.245 0.000 1.073 91 V CA -0.717 61.728 62.300 0.241 0.000 1.064 91 V CB 1.691 33.685 31.823 0.285 0.000 1.047 91 V HN 0.416 nan 8.190 nan 0.000 0.478 92 E N 2.052 122.417 120.200 0.276 0.000 2.354 92 E HA 0.417 4.769 4.350 0.003 0.000 0.269 92 E C -0.672 176.165 176.600 0.394 0.000 1.036 92 E CA -0.360 56.208 56.400 0.281 0.000 0.876 92 E CB 0.792 30.623 29.700 0.218 0.000 1.009 92 E HN 0.727 nan 8.360 nan 0.000 0.416 93 M N 3.102 122.884 119.600 0.303 0.000 2.535 93 M HA 0.424 4.906 4.480 0.003 0.000 0.314 93 M C -0.589 175.873 176.300 0.270 0.000 1.153 93 M CA -1.043 54.443 55.300 0.310 0.000 0.924 93 M CB 2.081 34.816 32.600 0.226 0.000 1.710 93 M HN 0.164 nan 8.290 nan 0.000 0.451 94 K N 2.701 123.270 120.400 0.282 0.000 2.259 94 K HA 0.619 4.941 4.320 0.003 0.000 0.252 94 K C -2.440 174.282 176.600 0.203 0.000 0.936 94 K CA -1.543 54.868 56.287 0.207 0.000 0.810 94 K CB 1.675 34.266 32.500 0.152 0.000 1.143 94 K HN 0.432 nan 8.250 nan 0.000 0.427 95 P HA 0.076 nan 4.420 nan 0.000 0.273 95 P C -0.348 177.038 177.300 0.144 0.000 1.250 95 P CA -0.317 62.859 63.100 0.127 0.000 0.793 95 P CB 0.689 32.434 31.700 0.074 0.000 1.011 96 E N 0.486 120.787 120.200 0.168 0.000 2.415 96 E HA -0.005 4.347 4.350 0.003 0.000 0.262 96 E C 0.074 176.728 176.600 0.089 0.000 1.038 96 E CA -0.000 56.523 56.400 0.205 0.000 0.921 96 E CB 0.443 30.243 29.700 0.167 0.000 0.950 96 E HN 0.231 nan 8.360 nan 0.000 0.438 97 R N 3.625 124.173 120.500 0.080 0.000 2.543 97 R HA 0.333 4.675 4.340 0.003 0.000 0.268 97 R C -2.114 174.196 176.300 0.018 0.000 1.067 97 R CA -1.743 54.342 56.100 -0.025 0.000 1.142 97 R CB 0.008 30.249 30.300 -0.098 0.000 1.110 97 R HN 0.461 nan 8.270 nan 0.000 0.549 98 P HA -0.020 nan 4.420 nan 0.000 0.267 98 P C -0.828 176.488 177.300 0.025 0.000 1.200 98 P CA 0.315 63.417 63.100 0.003 0.000 0.772 98 P CB 0.554 32.244 31.700 -0.017 0.000 0.855 99 R N 0.298 120.820 120.500 0.035 0.000 2.795 99 R HA 0.809 5.151 4.340 0.003 0.000 0.268 99 R C -1.257 175.067 176.300 0.039 0.000 1.041 99 R CA -1.106 55.023 56.100 0.048 0.000 0.927 99 R CB 0.903 31.247 30.300 0.073 0.000 1.235 99 R HN 0.236 nan 8.270 nan 0.000 0.463 100 V N -2.247 117.693 119.914 0.044 0.000 3.126 100 V HA 0.468 4.590 4.120 0.003 0.000 0.314 100 V C -0.652 175.469 176.094 0.045 0.000 1.138 100 V CA -1.348 60.975 62.300 0.039 0.000 1.034 100 V CB 1.963 33.807 31.823 0.035 0.000 1.075 100 V HN 0.680 nan 8.190 nan 0.000 0.442 101 Q N 1.014 120.839 119.800 0.041 0.000 2.361 101 Q HA 0.455 4.797 4.340 0.003 0.000 0.276 101 Q C 1.172 177.200 176.000 0.048 0.000 1.022 101 Q CA 1.076 56.903 55.803 0.041 0.000 0.898 101 Q CB 0.374 29.133 28.738 0.035 0.000 1.246 101 Q HN 1.777 nan 8.270 nan 0.000 0.410 102 G N 2.021 110.851 108.800 0.050 0.000 2.349 102 G HA2 -0.232 3.730 3.960 0.003 0.000 0.213 102 G HA3 -0.232 3.730 3.960 0.003 0.000 0.213 102 G C -0.192 174.750 174.900 0.071 0.000 1.044 102 G CA -0.107 45.027 45.100 0.056 0.000 0.633 102 G HN 0.527 nan 8.290 nan 0.000 0.506 103 E N 1.586 121.834 120.200 0.080 0.000 2.344 103 E HA 0.452 4.804 4.350 0.003 0.000 0.270 103 E C 1.385 178.061 176.600 0.127 0.000 1.021 103 E CA 0.017 56.490 56.400 0.122 0.000 0.887 103 E CB 1.002 30.772 29.700 0.117 0.000 0.997 103 E HN 0.452 nan 8.360 nan 0.000 0.429 104 G N 3.327 112.226 108.800 0.165 0.000 2.597 104 G HA2 0.062 4.024 3.960 0.003 0.000 0.194 104 G HA3 0.062 4.024 3.960 0.003 0.000 0.194 104 G C 0.053 174.983 174.900 0.050 0.000 1.625 104 G CA -0.208 44.906 45.100 0.024 0.000 1.050 104 G HN 0.313 nan 8.290 nan 0.000 0.531 105 R N -1.169 119.295 120.500 -0.061 0.000 2.750 105 R HA 0.690 5.032 4.340 0.003 0.000 0.281 105 R C -1.117 175.197 176.300 0.024 0.000 0.972 105 R CA -0.571 55.541 56.100 0.020 0.000 0.912 105 R CB 1.717 32.015 30.300 -0.003 0.000 1.187 105 R HN 0.416 nan 8.270 nan 0.000 0.464 106 S N 1.183 116.924 115.700 0.068 0.000 2.599 106 S HA 0.664 5.136 4.470 0.003 0.000 0.287 106 S C -0.359 174.124 174.600 -0.196 0.000 1.105 106 S CA -0.662 57.495 58.200 -0.073 0.000 0.899 106 S CB 1.983 65.079 63.200 -0.172 0.000 1.100 106 S HN 0.387 nan 8.310 nan 0.000 0.482 107 I N 2.100 122.501 120.570 -0.281 0.000 2.509 107 I HA 0.471 4.643 4.170 0.003 0.000 0.293 107 I C -1.576 174.425 176.117 -0.194 0.000 1.020 107 I CA -0.673 60.562 61.300 -0.108 0.000 1.088 107 I CB 1.537 39.543 38.000 0.010 0.000 1.267 107 I HN 0.588 nan 8.210 nan 0.000 0.430 108 Y N 6.067 126.510 120.300 0.238 0.000 2.409 108 Y HA 0.683 5.234 4.550 0.002 0.000 0.343 108 Y C -0.340 175.718 175.900 0.263 0.000 0.973 108 Y CA -0.894 57.306 58.100 0.166 0.000 1.064 108 Y CB 1.833 40.312 38.460 0.031 0.000 1.207 108 Y HN 0.460 nan 8.280 nan 0.000 0.452 109 F N -0.547 119.440 119.950 0.062 0.000 2.741 109 F HA 0.749 5.279 4.527 0.005 0.000 0.311 109 F C -2.319 173.448 175.800 -0.054 0.000 1.149 109 F CA -1.858 56.176 58.000 0.057 0.000 0.930 109 F CB 1.234 40.325 39.000 0.152 0.000 1.312 109 F HN 0.286 nan 8.300 nan 0.000 0.450 110 Y N 0.832 121.305 120.300 0.287 0.000 2.567 110 Y HA 0.476 5.028 4.550 0.003 0.000 0.333 110 Y C 0.045 176.029 175.900 0.140 0.000 1.106 110 Y CA -0.609 57.592 58.100 0.168 0.000 1.157 110 Y CB 1.148 39.660 38.460 0.087 0.000 1.277 110 Y HN 0.759 nan 8.280 nan 0.000 0.490 111 D N -0.401 120.068 120.400 0.115 0.000 2.481 111 D HA 0.147 4.789 4.640 0.003 0.000 0.283 111 D C -0.112 175.860 176.300 -0.546 0.000 1.192 111 D CA -0.312 53.292 54.000 -0.660 0.000 1.100 111 D CB -0.034 40.355 40.800 -0.685 0.000 1.166 111 D HN 0.403 nan 8.370 nan 0.000 0.584 112 F N -1.073 118.792 119.950 -0.141 0.000 2.693 112 F HA 0.312 4.842 4.527 0.004 0.000 0.303 112 F C 0.818 176.596 175.800 -0.036 0.000 1.097 112 F CA -0.375 57.592 58.000 -0.054 0.000 1.330 112 F CB 0.242 39.205 39.000 -0.063 0.000 1.067 112 F HN 0.004 nan 8.300 nan 0.000 0.565 113 D N 0.051 120.485 120.400 0.057 0.000 2.571 113 D HA 0.055 4.697 4.640 0.003 0.000 0.239 113 D C -0.044 176.127 176.300 -0.216 0.000 1.267 113 D CA 0.075 54.041 54.000 -0.056 0.000 0.823 113 D CB 0.059 40.828 40.800 -0.051 0.000 1.056 113 D HN 0.044 nan 8.370 nan 0.000 0.494 114 N N 0.947 119.598 118.700 -0.082 0.000 2.782 114 N HA -0.174 4.568 4.740 0.003 0.000 0.251 114 N C -0.596 174.923 175.510 0.015 0.000 1.101 114 N CA 0.745 53.769 53.050 -0.044 0.000 0.764 114 N CB -1.915 36.509 38.487 -0.105 0.000 1.122 114 N HN 0.553 nan 8.380 nan 0.000 0.561 115 H N 0.007 119.143 119.070 0.111 0.000 2.580 115 H HA 0.389 4.946 4.556 0.003 0.000 0.322 115 H C 0.463 175.723 175.328 -0.114 0.000 1.082 115 H CA -0.666 55.345 56.048 -0.061 0.000 1.383 115 H CB 1.009 30.676 29.762 -0.159 0.000 1.450 115 H HN 0.093 nan 8.280 nan 0.000 0.505 116 L N 4.385 125.507 121.223 -0.168 0.000 2.276 116 L HA 0.360 4.703 4.340 0.003 0.000 0.286 116 L C -1.521 175.005 176.870 -0.575 0.000 1.061 116 L CA 0.047 54.601 54.840 -0.478 0.000 0.807 116 L CB -0.203 41.601 42.059 -0.425 0.000 1.177 116 L HN 0.433 nan 8.230 nan 0.000 0.429 117 F N 3.190 122.830 119.950 -0.516 0.000 2.538 117 F HA 0.585 5.116 4.527 0.005 0.000 0.325 117 F C 0.044 175.641 175.800 -0.339 0.000 1.066 117 F CA -0.509 57.251 58.000 -0.400 0.000 0.946 117 F CB 1.815 40.411 39.000 -0.674 0.000 1.199 117 F HN 0.509 nan 8.300 nan 0.000 0.473 118 E N 2.996 123.328 120.200 0.220 0.000 2.275 118 E HA 0.494 4.846 4.350 0.003 0.000 0.270 118 E C -1.953 174.795 176.600 0.247 0.000 0.882 118 E CA -0.584 55.898 56.400 0.136 0.000 0.758 118 E CB 1.705 31.497 29.700 0.153 0.000 1.195 118 E HN 0.609 nan 8.360 nan 0.000 0.419 119 L N 4.320 125.634 121.223 0.152 0.000 2.298 119 L HA 0.398 4.740 4.340 0.003 0.000 0.284 119 L C -0.684 176.209 176.870 0.038 0.000 1.013 119 L CA -0.826 54.075 54.840 0.101 0.000 0.824 119 L CB 1.205 43.226 42.059 -0.064 0.000 1.221 119 L HN 0.582 nan 8.230 nan 0.000 0.418 120 H N 2.982 122.034 119.070 -0.030 0.000 2.489 120 H HA 0.647 5.207 4.556 0.006 0.000 0.343 120 H C -0.717 174.601 175.328 -0.018 0.000 1.086 120 H CA -0.445 55.580 56.048 -0.039 0.000 1.198 120 H CB 1.816 31.566 29.762 -0.019 0.000 1.490 120 H HN 0.638 nan 8.280 nan 0.000 0.504 121 A N 3.836 126.305 122.820 -0.586 0.000 2.249 121 A HA 0.693 5.015 4.320 0.003 0.000 0.314 121 A C 0.094 177.282 177.584 -0.661 0.000 1.290 121 A CA 0.182 51.961 52.037 -0.431 0.000 0.893 121 A CB -0.308 18.562 19.000 -0.218 0.000 1.165 121 A HN 1.290 nan 8.150 nan 0.000 0.530 122 G N 1.278 109.858 108.800 -0.367 0.000 2.379 122 G HA2 0.478 4.440 3.960 0.003 0.000 0.609 122 G HA3 0.478 4.440 3.960 0.003 0.000 0.609 122 G C -0.416 174.500 174.900 0.027 0.000 1.484 122 G CA -0.243 44.755 45.100 -0.169 0.000 0.921 122 G HN 1.722 nan 8.290 nan 0.000 0.658 123 T N -0.362 114.227 114.554 0.060 0.000 2.897 123 T HA 0.605 4.957 4.350 0.003 0.000 0.278 123 T C 1.616 176.371 174.700 0.091 0.000 0.981 123 T CA 0.108 62.255 62.100 0.078 0.000 0.973 123 T CB 1.653 70.548 68.868 0.045 0.000 1.092 123 T HN 1.464 nan 8.240 nan 0.000 0.543 124 L N 0.442 121.702 121.223 0.063 0.000 2.017 124 L HA 0.064 4.406 4.340 0.003 0.000 0.208 124 L C 2.666 179.565 176.870 0.047 0.000 1.073 124 L CA 2.069 56.935 54.840 0.043 0.000 0.745 124 L CB -1.106 40.965 42.059 0.020 0.000 0.894 124 L HN 0.983 nan 8.230 nan 0.000 0.432 125 E N -0.453 119.775 120.200 0.045 0.000 2.058 125 E HA -0.281 4.071 4.350 0.003 0.000 0.194 125 E C 1.968 178.601 176.600 0.055 0.000 0.997 125 E CA 1.793 58.222 56.400 0.048 0.000 0.801 125 E CB -0.136 29.587 29.700 0.038 0.000 0.746 125 E HN 0.679 nan 8.360 nan 0.000 0.450 126 E N -0.122 120.110 120.200 0.053 0.000 2.077 126 E HA -0.239 4.113 4.350 0.003 0.000 0.193 126 E C 2.244 178.884 176.600 0.066 0.000 0.989 126 E CA 1.059 57.491 56.400 0.054 0.000 0.800 126 E CB -0.139 29.590 29.700 0.048 0.000 0.746 126 E HN 0.022 nan 8.360 nan 0.000 0.452 127 R N 1.248 121.794 120.500 0.076 0.000 2.096 127 R HA -0.066 4.276 4.340 0.003 0.000 0.235 127 R C 1.600 177.936 176.300 0.061 0.000 1.127 127 R CA 1.210 57.353 56.100 0.072 0.000 0.968 127 R CB -0.260 30.079 30.300 0.065 0.000 0.861 127 R HN 0.167 nan 8.270 nan 0.000 0.440 128 L N 0.151 121.418 121.223 0.074 0.000 2.685 128 L HA 0.227 4.569 4.340 0.003 0.000 0.233 128 L C 2.201 179.163 176.870 0.153 0.000 1.173 128 L CA 0.334 55.253 54.840 0.131 0.000 0.961 128 L CB -0.049 42.097 42.059 0.146 0.000 1.217 128 L HN 0.246 nan 8.230 nan 0.000 0.478 129 K N 0.984 121.445 120.400 0.102 0.000 1.985 129 K HA -0.126 4.196 4.320 0.003 0.000 0.210 129 K C 2.023 178.672 176.600 0.082 0.000 1.047 129 K CA 1.368 57.702 56.287 0.078 0.000 0.932 129 K CB -0.621 31.913 32.500 0.058 0.000 0.716 129 K HN 0.343 nan 8.250 nan 0.000 0.439 130 R N -1.492 119.064 120.500 0.093 0.000 2.280 130 R HA 0.046 4.388 4.340 0.003 0.000 0.207 130 R C 0.811 177.184 176.300 0.123 0.000 1.043 130 R CA 0.157 56.309 56.100 0.086 0.000 1.006 130 R CB -0.356 29.991 30.300 0.078 0.000 0.885 130 R HN 0.620 nan 8.270 nan 0.000 0.467 131 Y N 0.000 120.308 120.300 0.014 0.000 2.660 131 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 131 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 131 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758