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_F DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLKR 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 I N 2.759 123.323 120.570 -0.010 0.000 2.996 2 I HA -0.086 4.083 4.170 -0.001 0.000 0.310 2 I C 1.185 177.296 176.117 -0.009 0.000 1.225 2 I CA 0.971 62.264 61.300 -0.012 0.000 1.442 2 I CB 0.725 38.712 38.000 -0.022 0.000 1.334 2 I HN 0.891 nan 8.210 nan 0.000 0.550 3 S N 3.619 119.316 115.700 -0.004 0.000 2.523 3 S HA 0.476 4.946 4.470 -0.001 0.000 0.217 3 S C 0.568 175.168 174.600 0.000 0.000 0.996 3 S CA 0.142 58.342 58.200 0.000 0.000 0.921 3 S CB 0.814 64.019 63.200 0.008 0.000 0.829 3 S HN 1.057 nan 8.310 nan 0.000 0.495 4 G N 0.691 109.487 108.800 -0.006 0.000 2.350 4 G HA2 0.322 4.281 3.960 -0.001 0.000 0.276 4 G HA3 0.322 4.281 3.960 -0.001 0.000 0.276 4 G C -2.066 172.824 174.900 -0.018 0.000 1.313 4 G CA -0.642 44.453 45.100 -0.009 0.000 0.903 4 G HN 0.407 nan 8.290 nan 0.000 0.490 5 L N 1.319 122.533 121.223 -0.015 0.000 2.290 5 L HA 0.695 5.034 4.340 -0.001 0.000 0.284 5 L C 1.622 178.501 176.870 0.014 0.000 1.078 5 L CA 0.982 55.801 54.840 -0.034 0.000 0.815 5 L CB 1.457 43.491 42.059 -0.042 0.000 1.162 5 L HN 0.763 nan 8.230 nan 0.000 0.435 6 S N 4.019 119.707 115.700 -0.021 0.000 2.355 6 S HA 0.132 4.602 4.470 -0.001 0.000 0.216 6 S C 0.238 174.926 174.600 0.147 0.000 1.037 6 S CA 0.750 59.014 58.200 0.105 0.000 0.955 6 S CB -0.091 63.154 63.200 0.076 0.000 0.877 6 S HN 0.874 nan 8.310 nan 0.000 0.488 7 H N -1.686 117.247 119.070 -0.228 0.000 2.950 7 H HA 0.444 4.999 4.556 -0.002 0.000 0.307 7 H C -1.712 173.422 175.328 -0.324 0.000 1.403 7 H CA -0.954 54.855 56.048 -0.398 0.000 1.145 7 H CB 0.087 29.130 29.762 -1.199 0.000 1.844 7 H HN 0.264 nan 8.280 nan 0.000 0.515 8 I N 1.421 121.866 120.570 -0.208 0.000 2.433 8 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 8 I C -0.310 175.747 176.117 -0.100 0.000 1.001 8 I CA -0.455 60.735 61.300 -0.183 0.000 1.119 8 I CB 2.188 40.121 38.000 -0.111 0.000 1.289 8 I HN 0.509 nan 8.210 nan 0.000 0.438 9 T N 7.055 121.555 114.554 -0.091 0.000 2.797 9 T HA 0.657 5.006 4.350 -0.001 0.000 0.279 9 T C -0.402 174.283 174.700 -0.025 0.000 0.991 9 T CA -0.440 61.650 62.100 -0.017 0.000 0.979 9 T CB 1.068 69.945 68.868 0.014 0.000 0.943 9 T HN 0.261 nan 8.240 nan 0.000 0.444 10 L N 3.664 124.890 121.223 0.004 0.000 2.381 10 L HA 0.623 4.962 4.340 -0.001 0.000 0.268 10 L C -0.816 176.111 176.870 0.095 0.000 0.997 10 L CA -1.293 53.530 54.840 -0.028 0.000 0.818 10 L CB 1.839 43.792 42.059 -0.176 0.000 1.310 10 L HN 0.378 nan 8.230 nan 0.000 0.416 11 I N 3.576 124.258 120.570 0.188 0.000 2.354 11 I HA 0.506 4.675 4.170 -0.001 0.000 0.292 11 I C -0.049 176.230 176.117 0.270 0.000 0.989 11 I CA -0.644 60.773 61.300 0.196 0.000 1.188 11 I CB 1.609 39.699 38.000 0.149 0.000 1.342 11 I HN 0.281 nan 8.210 nan 0.000 0.457 12 V N 4.093 124.130 119.914 0.205 0.000 2.925 12 V HA 0.549 4.669 4.120 -0.001 0.000 0.311 12 V C 0.696 176.873 176.094 0.138 0.000 1.104 12 V CA -0.915 61.506 62.300 0.203 0.000 0.954 12 V CB 1.987 33.944 31.823 0.222 0.000 1.022 12 V HN 0.813 nan 8.190 nan 0.000 0.427 13 K N 0.818 121.286 120.400 0.114 0.000 2.228 13 K HA 0.117 4.437 4.320 -0.001 0.000 0.202 13 K C 0.244 176.887 176.600 0.071 0.000 1.051 13 K CA 1.197 57.532 56.287 0.079 0.000 0.960 13 K CB 0.281 32.816 32.500 0.058 0.000 0.743 13 K HN 0.718 nan 8.250 nan 0.000 0.458 14 D N 1.128 121.578 120.400 0.082 0.000 2.389 14 D HA 0.097 4.736 4.640 -0.001 0.000 0.256 14 D C 0.908 177.263 176.300 0.092 0.000 1.239 14 D CA -0.362 53.674 54.000 0.060 0.000 0.925 14 D CB 1.207 42.012 40.800 0.009 0.000 1.145 14 D HN -0.073 nan 8.370 nan 0.000 0.542 15 L N 2.820 124.107 121.223 0.106 0.000 2.043 15 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 15 L C 1.859 178.822 176.870 0.154 0.000 1.075 15 L CA 1.286 56.215 54.840 0.147 0.000 0.752 15 L CB -0.739 41.403 42.059 0.139 0.000 0.891 15 L HN 0.458 nan 8.230 nan 0.000 0.432 16 N N 0.300 119.062 118.700 0.104 0.000 2.084 16 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 16 N C 1.828 177.393 175.510 0.091 0.000 1.030 16 N CA 1.153 54.260 53.050 0.095 0.000 0.849 16 N CB -0.200 38.317 38.487 0.050 0.000 1.012 16 N HN 0.191 nan 8.380 nan 0.000 0.423 17 K N 0.884 121.300 120.400 0.028 0.000 2.032 17 K HA -0.049 4.270 4.320 -0.001 0.000 0.209 17 K C 1.961 178.645 176.600 0.140 0.000 1.048 17 K CA 1.644 57.891 56.287 -0.067 0.000 0.927 17 K CB -0.706 31.636 32.500 -0.263 0.000 0.712 17 K HN 0.083 nan 8.250 nan 0.000 0.441 18 T N -0.062 114.624 114.554 0.221 0.000 2.746 18 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 18 T C 1.718 176.586 174.700 0.281 0.000 1.039 18 T CA 1.857 64.153 62.100 0.326 0.000 1.142 18 T CB -0.551 68.457 68.868 0.234 0.000 0.866 18 T HN 0.363 nan 8.240 nan 0.000 0.444 19 T N 2.079 116.777 114.554 0.240 0.000 2.699 19 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 19 T C 2.356 177.205 174.700 0.249 0.000 1.036 19 T CA 1.313 63.581 62.100 0.281 0.000 1.147 19 T CB -0.605 68.510 68.868 0.411 0.000 0.862 19 T HN 0.451 nan 8.240 nan 0.000 0.446 20 A N 1.122 124.089 122.820 0.244 0.000 1.865 20 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 20 A C 2.014 179.749 177.584 0.252 0.000 1.191 20 A CA 1.687 53.853 52.037 0.215 0.000 0.623 20 A CB -1.120 17.992 19.000 0.186 0.000 0.826 20 A HN 0.480 nan 8.150 nan 0.000 0.444 21 F N 0.723 120.805 119.950 0.220 0.000 2.065 21 F HA -0.227 4.300 4.527 0.000 0.000 0.298 21 F C 1.982 177.844 175.800 0.104 0.000 1.112 21 F CA 2.147 60.271 58.000 0.206 0.000 1.212 21 F CB -0.367 38.821 39.000 0.313 0.000 0.975 21 F HN 0.155 nan 8.300 nan 0.000 0.476 22 L N -0.311 121.012 121.223 0.167 0.000 2.083 22 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 22 L C 2.488 179.381 176.870 0.038 0.000 1.083 22 L CA 1.461 56.322 54.840 0.035 0.000 0.752 22 L CB -0.834 41.075 42.059 -0.251 0.000 0.899 22 L HN 0.300 nan 8.230 nan 0.000 0.433 23 Q N -0.312 119.527 119.800 0.065 0.000 2.049 23 Q HA -0.118 4.221 4.340 -0.001 0.000 0.198 23 Q C 1.971 177.968 176.000 -0.005 0.000 0.971 23 Q CA 1.174 57.027 55.803 0.083 0.000 0.833 23 Q CB -0.092 28.729 28.738 0.138 0.000 0.896 23 Q HN 0.494 nan 8.270 nan 0.000 0.434 24 N N 0.422 119.094 118.700 -0.046 0.000 2.309 24 N HA -0.071 4.669 4.740 -0.001 0.000 0.182 24 N C 1.619 176.988 175.510 -0.234 0.000 1.018 24 N CA 1.082 54.067 53.050 -0.109 0.000 0.876 24 N CB 0.128 38.568 38.487 -0.078 0.000 0.972 24 N HN 0.294 nan 8.380 nan 0.000 0.434 25 I N -1.332 119.002 120.570 -0.393 0.000 2.899 25 I HA 0.014 4.184 4.170 -0.001 0.000 0.257 25 I C 0.644 176.383 176.117 -0.631 0.000 1.115 25 I CA 0.491 61.391 61.300 -0.666 0.000 1.451 25 I CB -0.006 37.247 38.000 -1.244 0.000 1.251 25 I HN -0.132 nan 8.210 nan 0.000 0.456 26 F N 0.890 120.664 119.950 -0.293 0.000 2.727 26 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 26 F C 0.418 176.128 175.800 -0.149 0.000 1.097 26 F CA -0.217 57.616 58.000 -0.278 0.000 1.330 26 F CB -0.774 37.925 39.000 -0.502 0.000 1.084 26 F HN 0.029 nan 8.300 nan 0.000 0.578 27 N N 0.346 119.062 118.700 0.027 0.000 2.735 27 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 27 N C 0.107 175.676 175.510 0.099 0.000 1.083 27 N CA 0.474 53.553 53.050 0.049 0.000 0.703 27 N CB -1.055 37.455 38.487 0.039 0.000 1.005 27 N HN 0.350 nan 8.380 nan 0.000 0.550 28 A N 0.337 123.235 122.820 0.131 0.000 2.531 28 A HA 0.153 4.472 4.320 -0.001 0.000 0.236 28 A C 0.656 178.414 177.584 0.291 0.000 1.062 28 A CA 0.320 52.483 52.037 0.211 0.000 0.760 28 A CB 0.288 19.401 19.000 0.188 0.000 0.995 28 A HN 0.378 nan 8.150 nan 0.000 0.501 29 E N 1.884 122.253 120.200 0.282 0.000 2.092 29 E HA 0.233 4.582 4.350 -0.001 0.000 0.271 29 E C -0.378 176.296 176.600 0.123 0.000 0.919 29 E CA -0.339 56.170 56.400 0.181 0.000 0.760 29 E CB 0.571 30.338 29.700 0.111 0.000 1.106 29 E HN 0.715 nan 8.360 nan 0.000 0.408 30 E N 5.121 125.299 120.200 -0.036 0.000 2.299 30 E HA 0.066 4.415 4.350 -0.001 0.000 0.272 30 E C 0.684 177.171 176.600 -0.189 0.000 1.043 30 E CA 0.008 56.154 56.400 -0.423 0.000 0.895 30 E CB 0.515 29.934 29.700 -0.468 0.000 1.011 30 E HN 0.728 nan 8.360 nan 0.000 0.432 31 I N 2.275 122.765 120.570 -0.133 0.000 4.240 31 I HA 0.359 4.529 4.170 -0.001 0.000 0.331 31 I C -0.830 175.329 176.117 0.070 0.000 1.381 31 I CA -0.513 60.781 61.300 -0.010 0.000 1.136 31 I CB 0.578 38.597 38.000 0.031 0.000 1.137 31 I HN 0.384 nan 8.210 nan 0.000 0.411 32 Y N 0.622 120.816 120.300 -0.176 0.000 2.521 32 Y HA 0.660 5.209 4.550 -0.002 0.000 0.328 32 Y C -1.524 174.201 175.900 -0.292 0.000 1.151 32 Y CA -0.969 56.980 58.100 -0.252 0.000 1.054 32 Y CB 1.834 40.054 38.460 -0.399 0.000 1.338 32 Y HN 0.013 nan 8.280 nan 0.000 0.453 33 S N 3.210 118.389 115.700 -0.869 0.000 2.546 33 S HA 0.891 5.360 4.470 -0.001 0.000 0.274 33 S C -1.611 172.457 174.600 -0.886 0.000 1.121 33 S CA -0.138 57.657 58.200 -0.675 0.000 0.887 33 S CB 1.598 64.592 63.200 -0.343 0.000 1.094 33 S HN 0.909 nan 8.310 nan 0.000 0.474 34 S N 1.398 116.766 115.700 -0.553 0.000 2.578 34 S HA 0.836 5.305 4.470 -0.001 0.000 0.272 34 S C -0.698 173.806 174.600 -0.160 0.000 1.145 34 S CA 0.335 58.302 58.200 -0.388 0.000 0.835 34 S CB 1.012 63.941 63.200 -0.451 0.000 1.104 34 S HN 2.047 nan 8.310 nan 0.000 0.458 35 G N 1.693 110.445 108.800 -0.079 0.000 2.326 35 G HA2 0.394 4.353 3.960 -0.001 0.000 0.413 35 G HA3 0.394 4.353 3.960 -0.001 0.000 0.413 35 G C -2.258 172.648 174.900 0.011 0.000 1.444 35 G CA -0.103 44.992 45.100 -0.008 0.000 1.002 35 G HN 0.838 nan 8.290 nan 0.000 0.649 36 D N -0.164 120.271 120.400 0.057 0.000 2.266 36 D HA 0.174 4.813 4.640 -0.001 0.000 0.218 36 D C 1.157 177.524 176.300 0.112 0.000 1.311 36 D CA -0.099 53.947 54.000 0.077 0.000 0.918 36 D CB 0.732 41.592 40.800 0.101 0.000 1.530 36 D HN 0.684 nan 8.370 nan 0.000 0.514 37 K N 0.343 120.786 120.400 0.072 0.000 2.209 37 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 37 K C 1.372 178.022 176.600 0.083 0.000 1.048 37 K CA 1.776 58.103 56.287 0.066 0.000 0.940 37 K CB -0.296 32.230 32.500 0.043 0.000 0.729 37 K HN 0.283 nan 8.250 nan 0.000 0.451 38 T N -2.288 112.326 114.554 0.099 0.000 3.035 38 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 38 T C 0.924 175.756 174.700 0.219 0.000 1.109 38 T CA 0.273 62.442 62.100 0.115 0.000 1.119 38 T CB -0.204 68.715 68.868 0.085 0.000 0.900 38 T HN 0.259 nan 8.240 nan 0.000 0.503 39 F N 1.677 121.628 119.950 0.002 0.000 2.668 39 F HA 0.500 5.029 4.527 0.004 0.000 0.301 39 F C 0.772 176.577 175.800 0.008 0.000 1.106 39 F CA -1.577 56.425 58.000 0.004 0.000 1.289 39 F CB -0.154 38.847 39.000 0.002 0.000 1.006 39 F HN 0.105 nan 8.300 nan 0.000 0.535 40 S N 1.362 117.096 115.700 0.057 0.000 3.559 40 S HA -0.216 4.254 4.470 -0.001 0.000 0.369 40 S C -0.247 174.354 174.600 0.003 0.000 0.987 40 S CA 0.513 58.710 58.200 -0.004 0.000 1.187 40 S CB -1.789 61.371 63.200 -0.067 0.000 0.914 40 S HN 0.315 nan 8.310 nan 0.000 0.480 41 L N 1.878 123.141 121.223 0.067 0.000 2.342 41 L HA 0.378 4.717 4.340 -0.001 0.000 0.276 41 L C 0.657 177.567 176.870 0.067 0.000 0.997 41 L CA -0.588 54.298 54.840 0.076 0.000 0.838 41 L CB 1.833 43.976 42.059 0.141 0.000 1.224 41 L HN 0.365 nan 8.230 nan 0.000 0.416 42 S N 1.054 116.787 115.700 0.056 0.000 2.558 42 S HA 0.313 4.782 4.470 -0.001 0.000 0.288 42 S C 0.335 174.968 174.600 0.056 0.000 1.318 42 S CA -0.587 57.647 58.200 0.056 0.000 1.056 42 S CB 0.693 63.929 63.200 0.060 0.000 0.853 42 S HN 0.569 nan 8.310 nan 0.000 0.505 43 K N 1.057 121.488 120.400 0.051 0.000 2.382 43 K HA 0.396 4.716 4.320 -0.001 0.000 0.275 43 K C 0.067 176.705 176.600 0.063 0.000 1.009 43 K CA -0.178 56.132 56.287 0.038 0.000 0.970 43 K CB 0.071 32.594 32.500 0.039 0.000 0.934 43 K HN 0.900 nan 8.250 nan 0.000 0.479 44 E N 0.518 120.737 120.200 0.031 0.000 2.383 44 E HA 0.562 4.912 4.350 -0.001 0.000 0.275 44 E C -1.449 175.165 176.600 0.023 0.000 0.918 44 E CA -0.748 55.706 56.400 0.089 0.000 0.764 44 E CB 1.444 31.215 29.700 0.118 0.000 1.252 44 E HN 0.512 nan 8.360 nan 0.000 0.449 45 K N 2.820 123.344 120.400 0.207 0.000 2.543 45 K HA 0.350 4.670 4.320 -0.001 0.000 0.255 45 K C -1.472 175.497 176.600 0.616 0.000 0.934 45 K CA -0.534 55.871 56.287 0.197 0.000 0.810 45 K CB 1.531 34.173 32.500 0.237 0.000 1.315 45 K HN 0.409 nan 8.250 nan 0.000 0.433 46 F N 2.648 122.758 119.950 0.266 0.000 2.443 46 F HA 0.529 5.055 4.527 -0.002 0.000 0.335 46 F C -0.173 175.709 175.800 0.137 0.000 1.104 46 F CA -1.019 57.215 58.000 0.391 0.000 1.013 46 F CB 1.058 40.304 39.000 0.409 0.000 1.136 46 F HN 0.284 nan 8.300 nan 0.000 0.470 47 F N 2.240 122.454 119.950 0.440 0.000 2.603 47 F HA 0.594 5.120 4.527 -0.002 0.000 0.317 47 F C -0.673 175.273 175.800 0.243 0.000 1.066 47 F CA -0.923 57.240 58.000 0.271 0.000 0.941 47 F CB 1.919 41.037 39.000 0.197 0.000 1.291 47 F HN 0.139 nan 8.300 nan 0.000 0.472 48 L N 3.284 124.721 121.223 0.356 0.000 2.333 48 L HA 0.601 4.940 4.340 -0.001 0.000 0.280 48 L C -1.094 175.900 176.870 0.206 0.000 1.004 48 L CA -0.460 54.525 54.840 0.241 0.000 0.820 48 L CB 1.814 43.960 42.059 0.144 0.000 1.247 48 L HN 0.488 nan 8.230 nan 0.000 0.416 49 I N 3.732 124.409 120.570 0.177 0.000 2.468 49 I HA 0.329 4.499 4.170 -0.001 0.000 0.284 49 I C 0.620 176.822 176.117 0.142 0.000 1.038 49 I CA -0.550 60.813 61.300 0.105 0.000 1.083 49 I CB 1.869 39.847 38.000 -0.038 0.000 1.223 49 I HN 0.825 nan 8.210 nan 0.000 0.443 50 A N 4.674 127.564 122.820 0.117 0.000 2.704 50 A HA -0.123 4.196 4.320 -0.001 0.000 0.299 50 A C 1.442 179.101 177.584 0.124 0.000 1.507 50 A CA 1.091 53.202 52.037 0.124 0.000 0.776 50 A CB -1.830 17.265 19.000 0.158 0.000 1.027 50 A HN 1.874 nan 8.150 nan 0.000 0.475 51 G N -2.926 105.942 108.800 0.113 0.000 2.184 51 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.264 51 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.264 51 G C 0.106 175.087 174.900 0.136 0.000 0.975 51 G CA 0.611 45.773 45.100 0.103 0.000 0.642 51 G HN 1.507 nan 8.290 nan 0.000 0.536 52 L N -0.412 120.917 121.223 0.177 0.000 2.292 52 L HA 0.507 4.847 4.340 -0.001 0.000 0.284 52 L C 0.534 177.579 176.870 0.292 0.000 1.065 52 L CA -1.210 53.759 54.840 0.216 0.000 0.806 52 L CB 0.829 43.027 42.059 0.231 0.000 1.175 52 L HN 0.192 nan 8.230 nan 0.000 0.431 53 W N 6.656 127.998 121.300 0.070 0.000 2.437 53 W HA 0.405 5.065 4.660 0.000 0.000 0.312 53 W C -0.754 175.810 176.519 0.075 0.000 1.242 53 W CA -1.163 56.210 57.345 0.046 0.000 1.340 53 W CB 0.471 29.918 29.460 -0.022 0.000 1.327 53 W HN 0.308 nan 8.180 nan 0.000 0.476 54 I N 8.418 129.232 120.570 0.407 0.000 2.406 54 I HA 0.360 4.529 4.170 -0.001 0.000 0.290 54 I C -1.072 175.201 176.117 0.260 0.000 0.999 54 I CA -0.483 60.941 61.300 0.206 0.000 1.124 54 I CB 1.155 39.276 38.000 0.202 0.000 1.289 54 I HN 0.400 nan 8.210 nan 0.000 0.441 55 C N 8.920 128.258 119.300 0.065 0.000 2.351 55 C HA 0.695 5.154 4.460 -0.001 0.000 0.326 55 C C -0.128 175.004 174.990 0.236 0.000 1.272 55 C CA -0.618 58.520 59.018 0.199 0.000 1.650 55 C CB -0.026 27.673 27.740 -0.069 0.000 2.257 55 C HN 0.708 nan 8.230 nan 0.000 0.505 56 I N 4.558 125.341 120.570 0.354 0.000 2.474 56 I HA 0.737 4.907 4.170 -0.001 0.000 0.294 56 I C -0.819 175.452 176.117 0.257 0.000 1.005 56 I CA -0.908 60.547 61.300 0.258 0.000 1.113 56 I CB 1.735 39.887 38.000 0.253 0.000 1.289 56 I HN 0.584 nan 8.210 nan 0.000 0.436 57 M N 4.790 124.506 119.600 0.193 0.000 2.518 57 M HA 0.391 4.870 4.480 -0.001 0.000 0.300 57 M C -0.769 175.615 176.300 0.140 0.000 1.175 57 M CA -0.608 54.792 55.300 0.166 0.000 0.890 57 M CB 2.654 35.343 32.600 0.148 0.000 1.710 57 M HN 0.672 nan 8.290 nan 0.000 0.453 58 E N 1.089 121.359 120.200 0.118 0.000 2.360 58 E HA 0.675 5.024 4.350 -0.001 0.000 0.269 58 E C 0.066 176.717 176.600 0.085 0.000 1.022 58 E CA -0.570 55.889 56.400 0.099 0.000 0.887 58 E CB 0.870 30.619 29.700 0.080 0.000 0.990 58 E HN 0.818 nan 8.360 nan 0.000 0.426 59 G N 2.022 110.870 108.800 0.080 0.000 2.317 59 G HA2 0.086 4.046 3.960 -0.001 0.000 0.293 59 G HA3 0.086 4.046 3.960 -0.001 0.000 0.293 59 G C -1.530 173.405 174.900 0.058 0.000 1.287 59 G CA -0.948 44.191 45.100 0.064 0.000 0.850 59 G HN 0.515 nan 8.290 nan 0.000 0.515 60 D N 0.623 121.048 120.400 0.042 0.000 2.423 60 D HA 0.476 5.115 4.640 -0.001 0.000 0.238 60 D C 0.805 177.117 176.300 0.021 0.000 1.142 60 D CA 0.424 54.440 54.000 0.027 0.000 0.884 60 D CB 1.140 41.949 40.800 0.014 0.000 1.199 60 D HN 0.308 nan 8.370 nan 0.000 0.438 61 S N 0.352 116.052 115.700 0.001 0.000 2.603 61 S HA 0.246 4.716 4.470 -0.001 0.000 0.268 61 S C 0.532 175.082 174.600 -0.084 0.000 1.317 61 S CA -0.788 57.386 58.200 -0.044 0.000 1.012 61 S CB 0.516 63.697 63.200 -0.032 0.000 0.926 61 S HN 0.242 nan 8.310 nan 0.000 0.539 62 L N 2.253 123.369 121.223 -0.177 0.000 2.485 62 L HA 0.008 4.347 4.340 -0.001 0.000 0.275 62 L C 1.681 178.497 176.870 -0.090 0.000 1.207 62 L CA 0.140 54.897 54.840 -0.138 0.000 0.855 62 L CB 0.199 42.139 42.059 -0.197 0.000 1.114 62 L HN 0.795 nan 8.230 nan 0.000 0.485 63 Q N 1.191 120.957 119.800 -0.057 0.000 2.230 63 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 63 Q C -0.204 175.768 176.000 -0.046 0.000 0.963 63 Q CA 0.904 56.681 55.803 -0.043 0.000 0.866 63 Q CB 0.367 29.087 28.738 -0.029 0.000 0.931 63 Q HN 0.522 nan 8.270 nan 0.000 0.452 64 E N -0.317 119.855 120.200 -0.047 0.000 2.429 64 E HA 0.377 4.727 4.350 -0.001 0.000 0.276 64 E C -0.989 175.587 176.600 -0.040 0.000 0.953 64 E CA -0.584 55.790 56.400 -0.044 0.000 0.787 64 E CB 1.464 31.146 29.700 -0.029 0.000 1.307 64 E HN 0.031 nan 8.360 nan 0.000 0.458 65 R N 0.353 120.832 120.500 -0.035 0.000 2.368 65 R HA 0.586 4.926 4.340 -0.001 0.000 0.302 65 R C 0.158 176.493 176.300 0.058 0.000 1.002 65 R CA -0.284 55.827 56.100 0.018 0.000 0.929 65 R CB 1.272 31.554 30.300 -0.030 0.000 1.073 65 R HN 0.647 nan 8.270 nan 0.000 0.464 66 T N -1.884 112.726 114.554 0.093 0.000 2.841 66 T HA 0.139 4.488 4.350 -0.001 0.000 0.296 66 T C -0.090 174.700 174.700 0.150 0.000 1.166 66 T CA -0.707 61.454 62.100 0.101 0.000 1.007 66 T CB 0.901 69.806 68.868 0.061 0.000 1.253 66 T HN 0.568 nan 8.240 nan 0.000 0.511 67 Y N 1.230 121.541 120.300 0.017 0.000 2.578 67 Y HA 0.290 4.840 4.550 -0.001 0.000 0.297 67 Y C 0.872 176.869 175.900 0.160 0.000 1.176 67 Y CA -0.582 57.535 58.100 0.027 0.000 1.315 67 Y CB -0.429 38.034 38.460 0.005 0.000 1.031 67 Y HN 0.554 nan 8.280 nan 0.000 0.524 68 N N 2.607 121.338 118.700 0.051 0.000 2.454 68 N HA 0.029 4.769 4.740 -0.001 0.000 0.260 68 N C -0.589 174.887 175.510 -0.057 0.000 1.218 68 N CA 1.007 54.035 53.050 -0.037 0.000 0.904 68 N CB 0.212 38.677 38.487 -0.037 0.000 1.065 68 N HN 0.503 nan 8.380 nan 0.000 0.462 69 H N -0.700 118.168 119.070 -0.336 0.000 2.921 69 H HA 0.258 4.813 4.556 -0.001 0.000 0.287 69 H C -1.136 173.974 175.328 -0.363 0.000 1.434 69 H CA -0.804 55.010 56.048 -0.390 0.000 1.178 69 H CB 0.461 29.941 29.762 -0.470 0.000 1.836 69 H HN 0.425 nan 8.280 nan 0.000 0.495 70 I N 0.009 120.335 120.570 -0.407 0.000 2.562 70 I HA 0.894 5.063 4.170 -0.001 0.000 0.301 70 I C -0.623 175.312 176.117 -0.303 0.000 1.003 70 I CA -0.978 60.054 61.300 -0.446 0.000 1.127 70 I CB 1.927 39.660 38.000 -0.444 0.000 1.304 70 I HN 0.768 nan 8.210 nan 0.000 0.446 71 A N 5.196 127.800 122.820 -0.360 0.000 2.356 71 A HA 0.780 5.099 4.320 -0.001 0.000 0.310 71 A C -1.217 176.225 177.584 -0.236 0.000 1.075 71 A CA -0.422 51.526 52.037 -0.148 0.000 0.746 71 A CB 0.712 19.662 19.000 -0.084 0.000 1.221 71 A HN 0.646 nan 8.150 nan 0.000 0.443 72 F N 0.601 120.603 119.950 0.087 0.000 2.403 72 F HA 0.505 5.031 4.527 -0.001 0.000 0.326 72 F C 0.877 176.712 175.800 0.058 0.000 1.081 72 F CA -0.060 57.988 58.000 0.080 0.000 1.041 72 F CB 1.463 40.554 39.000 0.151 0.000 1.234 72 F HN 0.655 nan 8.300 nan 0.000 0.503 73 Q N 3.228 123.161 119.800 0.221 0.000 2.230 73 Q HA 0.703 5.042 4.340 -0.001 0.000 0.253 73 Q C -1.012 175.029 176.000 0.069 0.000 0.919 73 Q CA -0.588 55.286 55.803 0.118 0.000 0.908 73 Q CB 1.517 30.308 28.738 0.090 0.000 1.245 73 Q HN 0.708 nan 8.270 nan 0.000 0.437 74 I N -1.115 119.456 120.570 0.002 0.000 3.191 74 I HA 0.439 4.608 4.170 -0.001 0.000 0.313 74 I C -1.145 174.972 176.117 0.001 0.000 1.193 74 I CA -1.332 59.965 61.300 -0.005 0.000 0.968 74 I CB 2.080 40.015 38.000 -0.110 0.000 1.262 74 I HN 0.402 nan 8.210 nan 0.000 0.456 75 Q N 1.736 121.563 119.800 0.044 0.000 2.299 75 Q HA 0.225 4.565 4.340 -0.001 0.000 0.246 75 Q C 1.135 177.145 176.000 0.017 0.000 0.935 75 Q CA 0.297 56.114 55.803 0.022 0.000 0.887 75 Q CB 1.731 30.491 28.738 0.036 0.000 1.223 75 Q HN 0.913 nan 8.270 nan 0.000 0.439 76 S N 1.405 117.099 115.700 -0.011 0.000 2.419 76 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 76 S C 0.947 175.554 174.600 0.011 0.000 1.016 76 S CA 1.347 59.541 58.200 -0.011 0.000 0.974 76 S CB 0.021 63.208 63.200 -0.023 0.000 0.786 76 S HN 0.566 nan 8.310 nan 0.000 0.492 77 E N 1.993 122.201 120.200 0.014 0.000 2.338 77 E HA -0.098 4.251 4.350 -0.001 0.000 0.197 77 E C 1.808 178.418 176.600 0.018 0.000 1.007 77 E CA 1.311 57.718 56.400 0.012 0.000 0.849 77 E CB -0.238 29.466 29.700 0.007 0.000 0.774 77 E HN 0.989 nan 8.360 nan 0.000 0.506 78 E N -0.301 119.928 120.200 0.047 0.000 2.526 78 E HA 0.095 4.444 4.350 -0.001 0.000 0.208 78 E C 1.298 177.975 176.600 0.128 0.000 0.997 78 E CA 0.020 56.456 56.400 0.060 0.000 0.961 78 E CB 0.241 29.991 29.700 0.083 0.000 1.030 78 E HN -0.001 nan 8.360 nan 0.000 0.483 79 V N 2.091 122.068 119.914 0.105 0.000 2.380 79 V HA -0.300 3.819 4.120 -0.001 0.000 0.251 79 V C 1.422 177.565 176.094 0.082 0.000 1.063 79 V CA 2.532 64.893 62.300 0.102 0.000 1.055 79 V CB -0.515 31.337 31.823 0.048 0.000 0.657 79 V HN 0.236 nan 8.190 nan 0.000 0.455 80 D N -0.479 119.944 120.400 0.039 0.000 2.097 80 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 80 D C 2.227 178.517 176.300 -0.016 0.000 0.984 80 D CA 1.231 55.238 54.000 0.012 0.000 0.826 80 D CB -0.176 40.623 40.800 -0.001 0.000 0.973 80 D HN 0.547 nan 8.370 nan 0.000 0.460 81 E N -0.392 119.776 120.200 -0.053 0.000 2.070 81 E HA -0.225 4.125 4.350 -0.001 0.000 0.197 81 E C 1.972 178.459 176.600 -0.187 0.000 1.004 81 E CA 0.996 57.307 56.400 -0.148 0.000 0.805 81 E CB -0.265 29.294 29.700 -0.235 0.000 0.744 81 E HN 0.451 nan 8.360 nan 0.000 0.451 82 Y N 0.885 121.120 120.300 -0.109 0.000 2.224 82 Y HA -0.203 4.347 4.550 -0.001 0.000 0.289 82 Y C 2.757 178.552 175.900 -0.175 0.000 1.146 82 Y CA 1.365 59.366 58.100 -0.164 0.000 1.182 82 Y CB -0.174 38.193 38.460 -0.155 0.000 0.983 82 Y HN 0.034 nan 8.280 nan 0.000 0.524 83 T N -0.456 114.124 114.554 0.043 0.000 2.674 83 T HA -0.255 4.094 4.350 -0.001 0.000 0.265 83 T C 1.728 176.405 174.700 -0.038 0.000 1.039 83 T CA 1.754 63.855 62.100 0.000 0.000 1.150 83 T CB -0.273 68.609 68.868 0.023 0.000 0.864 83 T HN 0.409 nan 8.240 nan 0.000 0.427 84 E N 0.605 120.779 120.200 -0.044 0.000 2.152 84 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 84 E C 2.399 178.950 176.600 -0.081 0.000 0.983 84 E CA 0.526 56.894 56.400 -0.053 0.000 0.818 84 E CB 0.004 29.675 29.700 -0.049 0.000 0.758 84 E HN 0.317 nan 8.360 nan 0.000 0.467 85 R N 0.484 120.914 120.500 -0.118 0.000 2.081 85 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 85 R C 2.173 178.374 176.300 -0.166 0.000 1.131 85 R CA 1.460 57.468 56.100 -0.153 0.000 0.960 85 R CB -0.180 29.989 30.300 -0.218 0.000 0.856 85 R HN 0.248 nan 8.270 nan 0.000 0.436 86 I N 0.626 121.078 120.570 -0.198 0.000 2.439 86 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 86 I C 2.523 178.555 176.117 -0.141 0.000 1.139 86 I CA 0.942 62.078 61.300 -0.272 0.000 1.438 86 I CB -0.193 37.542 38.000 -0.440 0.000 1.085 86 I HN 0.227 nan 8.210 nan 0.000 0.427 87 K N 1.578 121.926 120.400 -0.086 0.000 2.057 87 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 87 K C 2.204 178.792 176.600 -0.020 0.000 1.050 87 K CA 1.363 57.632 56.287 -0.030 0.000 0.935 87 K CB -0.071 32.419 32.500 -0.017 0.000 0.715 87 K HN 0.256 nan 8.250 nan 0.000 0.439 88 A N 1.094 123.891 122.820 -0.039 0.000 2.019 88 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 88 A C 1.925 179.502 177.584 -0.011 0.000 1.164 88 A CA 1.095 53.116 52.037 -0.027 0.000 0.644 88 A CB -0.434 18.539 19.000 -0.044 0.000 0.805 88 A HN 0.333 nan 8.150 nan 0.000 0.449 89 L N -1.558 119.652 121.223 -0.021 0.000 2.492 89 L HA 0.136 4.475 4.340 -0.001 0.000 0.223 89 L C 1.786 178.703 176.870 0.078 0.000 1.132 89 L CA 0.584 55.435 54.840 0.019 0.000 0.850 89 L CB -0.248 41.801 42.059 -0.017 0.000 0.966 89 L HN 0.581 nan 8.230 nan 0.000 0.454 90 G N 0.021 108.859 108.800 0.063 0.000 2.159 90 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.256 90 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.256 90 G C 0.253 175.232 174.900 0.131 0.000 0.977 90 G CA 0.084 45.241 45.100 0.095 0.000 0.652 90 G HN 0.109 nan 8.290 nan 0.000 0.531 91 V N 1.164 121.151 119.914 0.121 0.000 2.555 91 V HA 0.338 4.457 4.120 -0.001 0.000 0.286 91 V C 1.013 177.207 176.094 0.167 0.000 1.044 91 V CA -0.173 62.226 62.300 0.166 0.000 1.026 91 V CB 1.652 33.574 31.823 0.165 0.000 0.981 91 V HN 0.471 nan 8.190 nan 0.000 0.480 92 E N 4.908 125.237 120.200 0.215 0.000 2.384 92 E HA 0.252 4.601 4.350 -0.001 0.000 0.266 92 E C -0.649 176.139 176.600 0.312 0.000 1.012 92 E CA -0.129 56.407 56.400 0.227 0.000 0.901 92 E CB 0.547 30.375 29.700 0.213 0.000 0.967 92 E HN 0.582 nan 8.360 nan 0.000 0.435 93 M N 3.139 122.892 119.600 0.254 0.000 2.662 93 M HA 0.427 4.907 4.480 -0.001 0.000 0.310 93 M C -0.410 176.045 176.300 0.258 0.000 1.204 93 M CA -1.055 54.417 55.300 0.288 0.000 0.891 93 M CB 2.119 34.846 32.600 0.212 0.000 1.732 93 M HN 0.207 nan 8.290 nan 0.000 0.467 94 K N 2.253 122.823 120.400 0.283 0.000 2.259 94 K HA 0.615 4.935 4.320 -0.001 0.000 0.252 94 K C -2.405 174.313 176.600 0.196 0.000 0.936 94 K CA -1.532 54.882 56.287 0.212 0.000 0.810 94 K CB 1.592 34.200 32.500 0.180 0.000 1.143 94 K HN 0.441 nan 8.250 nan 0.000 0.427 95 P HA 0.074 nan 4.420 nan 0.000 0.271 95 P C -0.356 177.018 177.300 0.124 0.000 1.233 95 P CA -0.233 62.935 63.100 0.113 0.000 0.789 95 P CB 0.718 32.457 31.700 0.065 0.000 0.951 96 E N 0.654 120.945 120.200 0.152 0.000 2.398 96 E HA 0.035 4.385 4.350 -0.001 0.000 0.263 96 E C 0.210 176.853 176.600 0.071 0.000 1.046 96 E CA -0.186 56.329 56.400 0.193 0.000 0.908 96 E CB 0.513 30.322 29.700 0.182 0.000 0.963 96 E HN 0.249 nan 8.360 nan 0.000 0.431 97 R N 3.088 123.617 120.500 0.048 0.000 2.583 97 R HA 0.265 4.605 4.340 -0.001 0.000 0.268 97 R C -2.116 174.188 176.300 0.007 0.000 1.101 97 R CA -1.591 54.479 56.100 -0.049 0.000 1.180 97 R CB -0.139 30.084 30.300 -0.127 0.000 1.128 97 R HN 0.417 nan 8.270 nan 0.000 0.568 98 P HA -0.005 nan 4.420 nan 0.000 0.265 98 P C -0.889 176.422 177.300 0.019 0.000 1.193 98 P CA 0.327 63.426 63.100 -0.003 0.000 0.765 98 P CB 0.544 32.230 31.700 -0.024 0.000 0.823 99 R N 0.580 121.100 120.500 0.033 0.000 2.831 99 R HA 0.838 5.178 4.340 -0.001 0.000 0.266 99 R C -1.616 174.707 176.300 0.037 0.000 1.051 99 R CA -1.094 55.034 56.100 0.046 0.000 0.943 99 R CB 0.844 31.188 30.300 0.074 0.000 1.228 99 R HN 0.140 nan 8.270 nan 0.000 0.467 100 V N 0.674 120.612 119.914 0.041 0.000 2.914 100 V HA 0.276 4.396 4.120 -0.001 0.000 0.314 100 V C -0.335 175.783 176.094 0.039 0.000 1.084 100 V CA -1.030 61.290 62.300 0.033 0.000 0.963 100 V CB 1.832 33.672 31.823 0.027 0.000 1.025 100 V HN 0.796 nan 8.190 nan 0.000 0.432 101 Q N 1.186 121.006 119.800 0.033 0.000 2.304 101 Q HA 0.304 4.644 4.340 -0.001 0.000 0.301 101 Q C 1.069 177.091 176.000 0.037 0.000 1.063 101 Q CA 1.414 57.237 55.803 0.033 0.000 0.947 101 Q CB 0.344 29.098 28.738 0.026 0.000 1.201 101 Q HN 1.232 nan 8.270 nan 0.000 0.389 102 G N 3.229 112.054 108.800 0.042 0.000 2.307 102 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.210 102 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.210 102 G C -0.538 174.401 174.900 0.065 0.000 1.005 102 G CA 0.019 45.145 45.100 0.045 0.000 0.634 102 G HN 0.650 nan 8.290 nan 0.000 0.496 103 E N 1.405 121.653 120.200 0.080 0.000 2.259 103 E HA 0.488 4.837 4.350 -0.001 0.000 0.281 103 E C 1.320 178.004 176.600 0.140 0.000 1.037 103 E CA -0.149 56.327 56.400 0.126 0.000 0.854 103 E CB 1.234 31.006 29.700 0.119 0.000 1.051 103 E HN 0.406 nan 8.360 nan 0.000 0.409 104 G N 3.326 112.233 108.800 0.177 0.000 2.393 104 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.268 104 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.268 104 G C 0.073 175.036 174.900 0.105 0.000 1.472 104 G CA -0.308 44.829 45.100 0.062 0.000 1.059 104 G HN 0.403 nan 8.290 nan 0.000 0.555 105 R N -1.326 119.187 120.500 0.022 0.000 2.778 105 R HA 0.604 4.943 4.340 -0.001 0.000 0.277 105 R C -1.011 175.351 176.300 0.103 0.000 0.977 105 R CA -0.424 55.722 56.100 0.076 0.000 0.950 105 R CB 2.045 32.368 30.300 0.039 0.000 1.165 105 R HN 0.422 nan 8.270 nan 0.000 0.474 106 S N 1.318 117.086 115.700 0.112 0.000 2.570 106 S HA 0.582 5.052 4.470 -0.001 0.000 0.286 106 S C -0.670 173.856 174.600 -0.123 0.000 1.099 106 S CA -0.686 57.497 58.200 -0.028 0.000 0.913 106 S CB 1.681 64.790 63.200 -0.151 0.000 1.085 106 S HN 0.380 nan 8.310 nan 0.000 0.480 107 I N 2.556 122.992 120.570 -0.223 0.000 2.418 107 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 107 I C -1.575 174.466 176.117 -0.126 0.000 1.008 107 I CA -0.610 60.669 61.300 -0.036 0.000 1.104 107 I CB 1.260 39.317 38.000 0.095 0.000 1.264 107 I HN 0.578 nan 8.210 nan 0.000 0.438 108 Y N 6.803 127.233 120.300 0.217 0.000 2.352 108 Y HA 0.680 5.230 4.550 -0.001 0.000 0.339 108 Y C -0.238 175.791 175.900 0.215 0.000 0.992 108 Y CA -0.892 57.256 58.100 0.079 0.000 1.100 108 Y CB 1.523 39.973 38.460 -0.017 0.000 1.192 108 Y HN 0.442 nan 8.280 nan 0.000 0.458 109 F N -0.384 119.626 119.950 0.100 0.000 2.713 109 F HA 0.736 5.263 4.527 -0.001 0.000 0.311 109 F C -2.188 173.647 175.800 0.059 0.000 1.141 109 F CA -1.977 56.102 58.000 0.131 0.000 0.939 109 F CB 1.188 40.302 39.000 0.189 0.000 1.325 109 F HN 0.249 nan 8.300 nan 0.000 0.453 110 Y N 0.861 121.389 120.300 0.380 0.000 2.528 110 Y HA 0.447 4.996 4.550 -0.001 0.000 0.335 110 Y C 0.184 176.159 175.900 0.125 0.000 1.093 110 Y CA -0.617 57.622 58.100 0.231 0.000 1.134 110 Y CB 1.120 39.629 38.460 0.082 0.000 1.253 110 Y HN 0.766 nan 8.280 nan 0.000 0.478 111 D N -0.295 120.139 120.400 0.056 0.000 2.446 111 D HA 0.116 4.755 4.640 -0.001 0.000 0.288 111 D C -0.144 175.758 176.300 -0.663 0.000 1.195 111 D CA -0.231 53.232 54.000 -0.896 0.000 1.095 111 D CB -0.005 40.425 40.800 -0.618 0.000 1.153 111 D HN 0.392 nan 8.370 nan 0.000 0.568 112 F N -1.118 118.732 119.950 -0.167 0.000 2.660 112 F HA 0.320 4.845 4.527 -0.002 0.000 0.302 112 F C 0.722 176.511 175.800 -0.018 0.000 1.103 112 F CA -0.403 57.568 58.000 -0.048 0.000 1.340 112 F CB 0.232 39.209 39.000 -0.038 0.000 1.048 112 F HN 0.022 nan 8.300 nan 0.000 0.551 113 D N -0.014 120.440 120.400 0.090 0.000 2.650 113 D HA 0.057 4.696 4.640 -0.001 0.000 0.265 113 D C -0.031 176.142 176.300 -0.211 0.000 1.339 113 D CA 0.060 54.045 54.000 -0.025 0.000 0.816 113 D CB 0.080 40.889 40.800 0.014 0.000 1.091 113 D HN 0.033 nan 8.370 nan 0.000 0.483 114 N N 0.983 119.629 118.700 -0.089 0.000 2.782 114 N HA -0.170 4.569 4.740 -0.001 0.000 0.251 114 N C -0.611 174.900 175.510 0.003 0.000 1.101 114 N CA 0.750 53.765 53.050 -0.058 0.000 0.764 114 N CB -1.812 36.605 38.487 -0.118 0.000 1.122 114 N HN 0.552 nan 8.380 nan 0.000 0.561 115 H N 0.059 119.178 119.070 0.081 0.000 2.620 115 H HA 0.387 4.942 4.556 -0.001 0.000 0.313 115 H C 0.498 175.691 175.328 -0.225 0.000 1.075 115 H CA -0.630 55.343 56.048 -0.125 0.000 1.397 115 H CB 1.006 30.619 29.762 -0.249 0.000 1.446 115 H HN 0.106 nan 8.280 nan 0.000 0.493 116 L N 4.210 125.256 121.223 -0.295 0.000 2.312 116 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 116 L C -1.498 174.940 176.870 -0.720 0.000 1.070 116 L CA 0.026 54.486 54.840 -0.634 0.000 0.805 116 L CB -0.068 41.630 42.059 -0.602 0.000 1.174 116 L HN 0.448 nan 8.230 nan 0.000 0.434 117 F N 2.838 122.487 119.950 -0.502 0.000 2.577 117 F HA 0.584 5.110 4.527 -0.001 0.000 0.318 117 F C -0.066 175.406 175.800 -0.547 0.000 1.065 117 F CA -0.587 57.157 58.000 -0.427 0.000 0.929 117 F CB 1.865 40.601 39.000 -0.440 0.000 1.237 117 F HN 0.493 nan 8.300 nan 0.000 0.468 118 E N 2.571 122.775 120.200 0.007 0.000 2.272 118 E HA 0.527 4.877 4.350 -0.001 0.000 0.269 118 E C -1.876 174.791 176.600 0.112 0.000 0.877 118 E CA -0.628 55.725 56.400 -0.078 0.000 0.755 118 E CB 1.855 31.531 29.700 -0.039 0.000 1.192 118 E HN 0.617 nan 8.360 nan 0.000 0.422 119 L N 4.280 125.544 121.223 0.068 0.000 2.294 119 L HA 0.360 4.699 4.340 -0.001 0.000 0.283 119 L C -0.676 176.215 176.870 0.034 0.000 1.015 119 L CA -0.751 54.141 54.840 0.087 0.000 0.831 119 L CB 1.018 43.075 42.059 -0.003 0.000 1.217 119 L HN 0.535 nan 8.230 nan 0.000 0.420 120 H N 3.114 122.163 119.070 -0.036 0.000 2.466 120 H HA 0.647 5.203 4.556 -0.001 0.000 0.338 120 H C -0.658 174.663 175.328 -0.012 0.000 1.091 120 H CA -0.509 55.515 56.048 -0.039 0.000 1.207 120 H CB 1.751 31.498 29.762 -0.025 0.000 1.466 120 H HN 0.613 nan 8.280 nan 0.000 0.493 121 A N 3.787 126.283 122.820 -0.539 0.000 2.260 121 A HA 0.689 5.008 4.320 -0.001 0.000 0.314 121 A C 0.118 177.329 177.584 -0.621 0.000 1.257 121 A CA 0.161 51.953 52.037 -0.408 0.000 0.871 121 A CB -0.255 18.634 19.000 -0.185 0.000 1.166 121 A HN 1.300 nan 8.150 nan 0.000 0.522 122 G N 1.243 109.820 108.800 -0.370 0.000 2.528 122 G HA2 0.452 4.412 3.960 -0.001 0.000 0.681 122 G HA3 0.452 4.412 3.960 -0.001 0.000 0.681 122 G C -0.339 174.521 174.900 -0.066 0.000 1.340 122 G CA -0.223 44.754 45.100 -0.205 0.000 0.855 122 G HN 1.884 nan 8.290 nan 0.000 0.649 123 T N -0.435 114.129 114.554 0.018 0.000 2.897 123 T HA 0.616 4.965 4.350 -0.001 0.000 0.278 123 T C 1.679 176.430 174.700 0.086 0.000 0.981 123 T CA 0.193 62.328 62.100 0.059 0.000 0.973 123 T CB 1.579 70.467 68.868 0.033 0.000 1.092 123 T HN 1.620 nan 8.240 nan 0.000 0.543 124 L N 0.783 122.046 121.223 0.067 0.000 2.017 124 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 124 L C 2.416 179.310 176.870 0.040 0.000 1.073 124 L CA 1.956 56.827 54.840 0.051 0.000 0.745 124 L CB -1.313 40.762 42.059 0.026 0.000 0.894 124 L HN 0.792 nan 8.230 nan 0.000 0.432 125 E N 0.302 120.521 120.200 0.031 0.000 2.097 125 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 125 E C 2.100 178.716 176.600 0.028 0.000 1.000 125 E CA 1.917 58.331 56.400 0.024 0.000 0.804 125 E CB -0.318 29.393 29.700 0.019 0.000 0.740 125 E HN 0.658 nan 8.360 nan 0.000 0.454 126 E N -0.075 120.146 120.200 0.034 0.000 2.107 126 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 126 E C 2.131 178.758 176.600 0.046 0.000 0.982 126 E CA 0.814 57.235 56.400 0.035 0.000 0.809 126 E CB -0.065 29.654 29.700 0.032 0.000 0.756 126 E HN -0.009 nan 8.360 nan 0.000 0.459 127 R N 1.335 121.872 120.500 0.062 0.000 2.081 127 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 127 R C 0.616 176.941 176.300 0.042 0.000 1.131 127 R CA 0.827 56.966 56.100 0.066 0.000 0.960 127 R CB -0.424 29.921 30.300 0.075 0.000 0.856 127 R HN 0.026 nan 8.270 nan 0.000 0.436 128 L N 2.341 123.583 121.223 0.032 0.000 2.485 128 L HA 0.169 4.509 4.340 -0.001 0.000 0.279 128 L C 0.092 176.974 176.870 0.020 0.000 1.124 128 L CA 0.275 55.128 54.840 0.022 0.000 0.888 128 L CB 0.483 42.552 42.059 0.016 0.000 1.217 128 L HN 0.164 nan 8.230 nan 0.000 0.464 129 K N 3.781 124.192 120.400 0.019 0.000 2.972 129 K HA 0.229 4.548 4.320 -0.001 0.000 0.187 129 K C 0.224 176.832 176.600 0.014 0.000 1.122 129 K CA -0.305 55.992 56.287 0.017 0.000 1.080 129 K CB 0.567 33.079 32.500 0.019 0.000 0.720 129 K HN 0.512 nan 8.250 nan 0.000 0.429 130 R N 0.000 120.507 120.500 0.012 0.000 2.786 130 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 130 R CA 0.000 56.106 56.100 0.010 0.000 0.921 130 R CB 0.000 30.305 30.300 0.008 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535