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 3fsz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA AMKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 E N 1.308 121.515 120.200 0.011 0.000 2.081 2 E HA 0.392 4.738 4.350 -0.006 0.000 0.281 2 E C -0.211 176.411 176.600 0.037 0.000 0.986 2 E CA -0.200 56.200 56.400 0.000 0.000 0.796 2 E CB 1.082 30.789 29.700 0.012 0.000 1.085 2 E HN 0.632 nan 8.360 nan 0.000 0.398 3 c N 2.586 121.139 118.600 -0.078 0.000 2.863 3 c HA 0.278 4.845 4.570 -0.006 0.000 0.284 3 c C 0.456 174.113 174.090 -0.722 0.000 1.426 3 c CA -0.440 55.805 56.329 -0.140 0.000 1.782 3 c CB -1.186 41.255 42.510 -0.115 0.000 2.554 3 c HN 0.585 nan 8.230 nan 0.000 0.566 4 S N -0.758 114.505 115.700 -0.728 0.000 2.607 4 S HA 0.814 5.280 4.470 -0.006 0.000 0.273 4 S C -1.433 172.814 174.600 -0.589 0.000 1.148 4 S CA -0.578 57.049 58.200 -0.956 0.000 0.833 4 S CB 1.926 64.797 63.200 -0.548 0.000 1.130 4 S HN 0.189 nan 8.310 nan 0.000 0.470 5 V N 0.817 120.414 119.914 -0.528 0.000 2.888 5 V HA 0.571 4.688 4.120 -0.006 0.000 0.309 5 V C -2.028 173.896 176.094 -0.284 0.000 1.114 5 V CA -0.633 61.511 62.300 -0.259 0.000 0.940 5 V CB 2.196 33.966 31.823 -0.088 0.000 1.021 5 V HN 1.048 nan 8.190 nan 0.000 0.426 6 D N 5.307 125.589 120.400 -0.196 0.000 2.232 6 D HA 0.525 5.161 4.640 -0.006 0.000 0.242 6 D C -0.431 175.779 176.300 -0.150 0.000 1.093 6 D CA 0.369 54.268 54.000 -0.167 0.000 0.845 6 D CB 2.078 42.814 40.800 -0.108 0.000 1.124 6 D HN 0.625 nan 8.370 nan 0.000 0.467 7 I N 0.909 121.378 120.570 -0.168 0.000 2.608 7 I HA 0.258 4.425 4.170 -0.006 0.000 0.295 7 I C -1.208 174.911 176.117 0.004 0.000 1.049 7 I CA -0.630 60.592 61.300 -0.129 0.000 1.063 7 I CB 1.586 39.396 38.000 -0.317 0.000 1.248 7 I HN 0.102 nan 8.210 nan 0.000 0.424 8 Q N 5.096 124.954 119.800 0.096 0.000 2.333 8 Q HA 0.568 4.905 4.340 -0.006 0.000 0.267 8 Q C -0.579 175.576 176.000 0.259 0.000 1.012 8 Q CA -0.873 55.021 55.803 0.152 0.000 0.824 8 Q CB 2.249 31.047 28.738 0.101 0.000 1.290 8 Q HN 0.820 nan 8.270 nan 0.000 0.449 9 G N 2.039 110.949 108.800 0.183 0.000 2.417 9 G HA2 0.413 4.369 3.960 -0.006 0.000 0.320 9 G HA3 0.413 4.369 3.960 -0.006 0.000 0.320 9 G C -0.570 174.179 174.900 -0.252 0.000 1.204 9 G CA -0.426 44.572 45.100 -0.169 0.000 0.923 9 G HN 0.648 nan 8.290 nan 0.000 0.466 10 N N 0.527 119.103 118.700 -0.207 0.000 2.725 10 N HA 0.289 5.025 4.740 -0.006 0.000 0.312 10 N C 0.171 175.718 175.510 0.062 0.000 1.295 10 N CA -0.922 52.094 53.050 -0.057 0.000 0.914 10 N CB 0.903 39.398 38.487 0.013 0.000 1.177 10 N HN 0.138 nan 8.380 nan 0.000 0.601 11 D N -1.355 119.129 120.400 0.141 0.000 2.347 11 D HA -0.020 4.616 4.640 -0.006 0.000 0.215 11 D C 0.213 176.558 176.300 0.074 0.000 0.976 11 D CA 0.993 55.093 54.000 0.166 0.000 0.884 11 D CB 0.007 40.895 40.800 0.147 0.000 0.915 11 D HN 0.499 nan 8.370 nan 0.000 0.526 12 Q N -0.462 119.355 119.800 0.028 0.000 2.201 12 Q HA 0.328 4.665 4.340 -0.006 0.000 0.217 12 Q C 0.345 176.302 176.000 -0.072 0.000 0.860 12 Q CA -0.212 55.582 55.803 -0.015 0.000 0.984 12 Q CB 0.291 29.023 28.738 -0.009 0.000 1.095 12 Q HN 0.069 nan 8.270 nan 0.000 0.477 13 M N 0.456 120.001 119.600 -0.093 0.000 2.427 13 M HA -0.304 4.172 4.480 -0.006 0.000 0.204 13 M C -1.482 174.654 176.300 -0.274 0.000 0.413 13 M CA 0.695 55.858 55.300 -0.227 0.000 0.507 13 M CB -0.653 31.758 32.600 -0.316 0.000 1.823 13 M HN 0.279 nan 8.290 nan 0.000 0.859 14 Q N 0.141 119.783 119.800 -0.263 0.000 2.356 14 Q HA 0.596 4.932 4.340 -0.006 0.000 0.270 14 Q C -0.994 174.882 176.000 -0.206 0.000 1.058 14 Q CA -0.788 54.899 55.803 -0.192 0.000 0.802 14 Q CB 1.665 30.366 28.738 -0.062 0.000 1.303 14 Q HN 0.238 nan 8.270 nan 0.000 0.444 15 F N 2.208 122.129 119.950 -0.049 0.000 2.375 15 F HA 0.114 4.637 4.527 -0.007 0.000 0.333 15 F C 1.436 177.267 175.800 0.052 0.000 1.104 15 F CA -1.015 57.002 58.000 0.028 0.000 1.149 15 F CB 0.687 39.797 39.000 0.183 0.000 1.190 15 F HN 0.583 nan 8.300 nan 0.000 0.533 16 N N -0.156 118.710 118.700 0.277 0.000 2.370 16 N HA -0.022 4.714 4.740 -0.006 0.000 0.198 16 N C -0.080 175.518 175.510 0.146 0.000 1.156 16 N CA 0.243 53.388 53.050 0.159 0.000 0.839 16 N CB 0.199 38.747 38.487 0.101 0.000 0.989 16 N HN 0.506 nan 8.380 nan 0.000 0.468 17 T N 0.027 114.706 114.554 0.209 0.000 2.894 17 T HA 0.353 4.699 4.350 -0.006 0.000 0.309 17 T C -0.947 173.983 174.700 0.383 0.000 1.208 17 T CA -0.705 61.522 62.100 0.212 0.000 1.016 17 T CB 0.924 69.862 68.868 0.117 0.000 1.192 17 T HN 0.280 nan 8.240 nan 0.000 0.491 18 N N 1.310 120.208 118.700 0.330 0.000 2.194 18 N HA 0.482 5.218 4.740 -0.006 0.000 0.231 18 N C -0.557 175.141 175.510 0.313 0.000 1.247 18 N CA -0.234 52.999 53.050 0.305 0.000 0.884 18 N CB 1.100 39.673 38.487 0.144 0.000 1.146 18 N HN 0.669 nan 8.380 nan 0.000 0.516 19 A N 0.537 123.591 122.820 0.390 0.000 2.485 19 A HA 0.608 4.925 4.320 -0.006 0.000 0.285 19 A C -1.396 176.341 177.584 0.255 0.000 1.045 19 A CA -0.614 51.617 52.037 0.323 0.000 0.792 19 A CB 0.564 19.668 19.000 0.172 0.000 1.307 19 A HN 0.185 nan 8.150 nan 0.000 0.406 20 I N 1.898 122.630 120.570 0.269 0.000 2.377 20 I HA 0.439 4.606 4.170 -0.006 0.000 0.293 20 I C 0.016 176.156 176.117 0.039 0.000 0.987 20 I CA -0.333 61.019 61.300 0.086 0.000 1.185 20 I CB 2.369 40.352 38.000 -0.029 0.000 1.341 20 I HN 0.565 nan 8.210 nan 0.000 0.455 21 T N 5.571 120.124 114.554 -0.001 0.000 2.771 21 T HA 0.442 4.789 4.350 -0.006 0.000 0.281 21 T C -0.296 174.307 174.700 -0.163 0.000 0.982 21 T CA -0.458 61.619 62.100 -0.038 0.000 0.978 21 T CB 1.484 70.362 68.868 0.017 0.000 0.930 21 T HN 0.188 nan 8.240 nan 0.000 0.447 22 V N 4.038 123.805 119.914 -0.246 0.000 2.334 22 V HA 0.242 4.358 4.120 -0.006 0.000 0.281 22 V C -0.188 175.844 176.094 -0.103 0.000 1.016 22 V CA -1.156 60.934 62.300 -0.349 0.000 0.832 22 V CB 1.200 32.688 31.823 -0.559 0.000 0.999 22 V HN 0.809 nan 8.190 nan 0.000 0.439 23 D N 3.921 124.315 120.400 -0.009 0.000 2.493 23 D HA 0.052 4.688 4.640 -0.006 0.000 0.240 23 D C 1.123 177.423 176.300 -0.001 0.000 1.142 23 D CA 0.221 54.227 54.000 0.009 0.000 0.872 23 D CB 1.170 41.988 40.800 0.030 0.000 1.173 23 D HN 0.442 nan 8.370 nan 0.000 0.467 24 K N 0.697 121.097 120.400 -0.000 0.000 2.360 24 K HA -0.107 4.210 4.320 -0.006 0.000 0.201 24 K C 1.723 178.325 176.600 0.003 0.000 1.046 24 K CA 0.817 57.105 56.287 0.002 0.000 0.945 24 K CB 0.082 32.587 32.500 0.009 0.000 0.750 24 K HN 0.385 nan 8.250 nan 0.000 0.464 25 S N -0.090 115.612 115.700 0.004 0.000 2.496 25 S HA -0.013 4.454 4.470 -0.006 0.000 0.224 25 S C 0.996 175.594 174.600 -0.003 0.000 0.996 25 S CA -0.236 57.964 58.200 0.001 0.000 0.927 25 S CB -0.380 62.821 63.200 0.001 0.000 0.774 25 S HN 0.141 nan 8.310 nan 0.000 0.524 26 c N 3.560 122.161 118.600 0.001 0.000 2.633 26 c HA 0.260 4.826 4.570 -0.006 0.000 0.415 26 c C 1.925 176.003 174.090 -0.020 0.000 1.393 26 c CA -0.545 55.781 56.329 -0.006 0.000 1.700 26 c CB -0.111 42.416 42.510 0.029 0.000 2.541 26 c HN 0.494 nan 8.230 nan 0.000 0.603 27 K N 1.363 121.744 120.400 -0.031 0.000 2.062 27 K HA -0.017 4.299 4.320 -0.006 0.000 0.205 27 K C 0.660 177.227 176.600 -0.055 0.000 1.051 27 K CA 1.310 57.577 56.287 -0.033 0.000 0.941 27 K CB 0.156 32.638 32.500 -0.030 0.000 0.719 27 K HN 0.741 nan 8.250 nan 0.000 0.440 28 Q N -1.212 118.535 119.800 -0.088 0.000 2.451 28 Q HA 0.383 4.719 4.340 -0.006 0.000 0.281 28 Q C -1.612 174.265 176.000 -0.205 0.000 1.099 28 Q CA -0.713 54.994 55.803 -0.160 0.000 0.806 28 Q CB 2.302 30.954 28.738 -0.142 0.000 1.419 28 Q HN -0.058 nan 8.270 nan 0.000 0.427 29 F N 0.278 119.847 119.950 -0.635 0.000 2.540 29 F HA 0.500 5.024 4.527 -0.005 0.000 0.317 29 F C -0.936 174.490 175.800 -0.622 0.000 1.104 29 F CA -0.239 57.351 58.000 -0.683 0.000 0.913 29 F CB 2.041 40.498 39.000 -0.905 0.000 1.170 29 F HN 0.323 nan 8.300 nan 0.000 0.450 30 T N 5.205 119.189 114.554 -0.951 0.000 2.807 30 T HA 0.558 4.904 4.350 -0.006 0.000 0.279 30 T C -1.018 173.236 174.700 -0.743 0.000 0.993 30 T CA -0.574 61.150 62.100 -0.626 0.000 0.970 30 T CB 1.555 70.150 68.868 -0.455 0.000 0.950 30 T HN 0.314 nan 8.240 nan 0.000 0.441 31 V N 4.566 124.176 119.914 -0.506 0.000 2.370 31 V HA 0.389 4.506 4.120 -0.006 0.000 0.283 31 V C -0.199 175.636 176.094 -0.431 0.000 1.023 31 V CA -1.024 60.908 62.300 -0.613 0.000 0.857 31 V CB 1.250 32.392 31.823 -1.136 0.000 0.985 31 V HN 0.769 nan 8.190 nan 0.000 0.443 32 N N 4.578 123.061 118.700 -0.362 0.000 2.485 32 N HA 0.385 5.122 4.740 -0.006 0.000 0.243 32 N C -0.811 174.594 175.510 -0.175 0.000 0.987 32 N CA -0.384 52.532 53.050 -0.223 0.000 0.940 32 N CB 1.979 40.357 38.487 -0.182 0.000 1.122 32 N HN 0.527 nan 8.380 nan 0.000 0.509 33 L N 2.268 123.429 121.223 -0.104 0.000 2.289 33 L HA 0.461 4.797 4.340 -0.006 0.000 0.285 33 L C 0.301 177.213 176.870 0.070 0.000 1.049 33 L CA -0.073 54.767 54.840 -0.000 0.000 0.804 33 L CB 0.877 42.994 42.059 0.097 0.000 1.195 33 L HN 0.532 nan 8.230 nan 0.000 0.428 34 S N 2.844 118.608 115.700 0.107 0.000 2.709 34 S HA 0.577 5.044 4.470 -0.006 0.000 0.302 34 S C -0.872 173.874 174.600 0.243 0.000 1.127 34 S CA -0.654 57.634 58.200 0.147 0.000 0.905 34 S CB 1.518 64.774 63.200 0.094 0.000 1.151 34 S HN 0.757 nan 8.310 nan 0.000 0.510 35 H N 1.168 120.321 119.070 0.139 0.000 2.761 35 H HA 0.506 5.059 4.556 -0.006 0.000 0.263 35 H C -3.170 172.232 175.328 0.122 0.000 1.292 35 H CA -1.897 54.257 56.048 0.177 0.000 1.540 35 H CB 0.720 30.591 29.762 0.183 0.000 1.569 35 H HN 0.386 nan 8.280 nan 0.000 0.510 36 P HA 0.300 nan 4.420 nan 0.000 0.269 36 P C 0.502 177.989 177.300 0.311 0.000 1.217 36 P CA 1.296 64.533 63.100 0.228 0.000 0.783 36 P CB 0.808 32.591 31.700 0.138 0.000 0.898 37 G N 1.353 110.266 108.800 0.187 0.000 2.500 37 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.209 37 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.209 37 G C -0.073 174.882 174.900 0.091 0.000 1.283 37 G CA 0.030 45.224 45.100 0.157 0.000 0.960 37 G HN 0.538 nan 8.290 nan 0.000 0.528 38 N N -1.031 117.705 118.700 0.060 0.000 2.167 38 N HA 0.296 5.032 4.740 -0.006 0.000 0.234 38 N C 0.178 175.675 175.510 -0.022 0.000 1.312 38 N CA -0.096 52.956 53.050 0.004 0.000 0.861 38 N CB 0.180 38.674 38.487 0.012 0.000 1.217 38 N HN 0.549 nan 8.380 nan 0.000 0.504 39 L N 2.397 123.615 121.223 -0.009 0.000 2.331 39 L HA 0.436 4.773 4.340 -0.006 0.000 0.278 39 L C -1.827 174.975 176.870 -0.113 0.000 1.106 39 L CA -1.506 53.324 54.840 -0.017 0.000 0.824 39 L CB 0.808 42.903 42.059 0.059 0.000 1.142 39 L HN 0.025 nan 8.230 nan 0.000 0.443 40 P HA 0.078 nan 4.420 nan 0.000 0.275 40 P C -0.271 176.994 177.300 -0.059 0.000 1.266 40 P CA -0.624 62.426 63.100 -0.082 0.000 0.793 40 P CB 0.618 32.295 31.700 -0.039 0.000 1.074 41 K N 0.902 121.276 120.400 -0.044 0.000 2.365 41 K HA -0.096 4.221 4.320 -0.006 0.000 0.199 41 K C 1.241 177.862 176.600 0.036 0.000 1.045 41 K CA 1.155 57.441 56.287 -0.002 0.000 0.962 41 K CB -0.617 31.893 32.500 0.017 0.000 0.759 41 K HN 0.304 nan 8.250 nan 0.000 0.469 42 N N 1.220 119.936 118.700 0.027 0.000 2.457 42 N HA -0.089 4.647 4.740 -0.006 0.000 0.180 42 N C 1.338 176.888 175.510 0.066 0.000 1.050 42 N CA 0.812 53.889 53.050 0.046 0.000 0.906 42 N CB 0.133 38.634 38.487 0.023 0.000 0.968 42 N HN 0.160 nan 8.380 nan 0.000 0.445 43 V N -0.052 119.895 119.914 0.055 0.000 2.690 43 V HA 0.196 4.313 4.120 -0.006 0.000 0.240 43 V C 1.001 177.153 176.094 0.097 0.000 1.078 43 V CA 0.792 63.132 62.300 0.067 0.000 1.102 43 V CB -0.072 31.779 31.823 0.045 0.000 0.800 43 V HN 0.260 nan 8.190 nan 0.000 0.479 44 M N 0.927 120.575 119.600 0.080 0.000 3.731 44 M HA 0.526 5.002 4.480 -0.006 0.000 0.442 44 M C 0.145 176.411 176.300 -0.057 0.000 1.776 44 M CA -0.379 54.975 55.300 0.089 0.000 0.646 44 M CB 0.321 32.992 32.600 0.118 0.000 1.439 44 M HN 0.150 nan 8.290 nan 0.000 0.523 45 G N 0.730 109.507 108.800 -0.038 0.000 2.442 45 G HA2 0.437 4.393 3.960 -0.006 0.000 0.249 45 G HA3 0.437 4.393 3.960 -0.006 0.000 0.249 45 G C -0.854 173.944 174.900 -0.170 0.000 1.263 45 G CA -0.117 44.957 45.100 -0.044 0.000 0.846 45 G HN 0.612 nan 8.290 nan 0.000 0.555 46 H N 0.647 119.863 119.070 0.244 0.000 2.690 46 H HA 0.374 4.927 4.556 -0.006 0.000 0.368 46 H C -0.161 175.313 175.328 0.243 0.000 1.150 46 H CA -0.831 55.331 56.048 0.190 0.000 1.174 46 H CB 2.291 32.143 29.762 0.150 0.000 1.684 46 H HN 0.684 nan 8.280 nan 0.000 0.538 47 N N 0.323 119.255 118.700 0.387 0.000 2.545 47 N HA 0.261 4.998 4.740 -0.006 0.000 0.289 47 N C -1.438 174.363 175.510 0.486 0.000 1.279 47 N CA -0.966 52.311 53.050 0.378 0.000 0.824 47 N CB 1.689 40.347 38.487 0.285 0.000 1.395 47 N HN 0.619 nan 8.380 nan 0.000 0.526 48 W N 0.608 122.035 121.300 0.212 0.000 2.538 48 W HA 0.691 5.348 4.660 -0.005 0.000 0.322 48 W C -1.875 174.641 176.519 -0.004 0.000 1.028 48 W CA -0.534 56.885 57.345 0.122 0.000 1.228 48 W CB 1.147 30.613 29.460 0.009 0.000 1.356 48 W HN 0.356 nan 8.180 nan 0.000 0.452 49 V N 7.418 126.843 119.914 -0.815 0.000 2.709 49 V HA 0.520 4.637 4.120 -0.006 0.000 0.308 49 V C -1.161 174.098 176.094 -1.393 0.000 1.062 49 V CA -1.064 60.697 62.300 -0.898 0.000 0.901 49 V CB 1.495 32.757 31.823 -0.936 0.000 1.003 49 V HN 0.433 nan 8.190 nan 0.000 0.425 50 L N 4.305 124.994 121.223 -0.889 0.000 2.356 50 L HA 0.942 5.278 4.340 -0.006 0.000 0.277 50 L C -0.038 176.691 176.870 -0.235 0.000 0.996 50 L CA 0.486 54.943 54.840 -0.638 0.000 0.822 50 L CB 1.840 43.547 42.059 -0.588 0.000 1.256 50 L HN 0.971 nan 8.230 nan 0.000 0.413 51 S N 1.330 117.043 115.700 0.022 0.000 2.705 51 S HA 0.718 5.184 4.470 -0.006 0.000 0.280 51 S C -0.345 174.406 174.600 0.252 0.000 1.174 51 S CA -0.123 58.179 58.200 0.170 0.000 0.823 51 S CB 1.028 64.375 63.200 0.245 0.000 1.162 51 S HN 0.912 nan 8.310 nan 0.000 0.487 52 T N -0.904 113.753 114.554 0.171 0.000 2.900 52 T HA 0.556 4.902 4.350 -0.006 0.000 0.307 52 T C 1.699 176.384 174.700 -0.024 0.000 1.065 52 T CA -0.143 61.944 62.100 -0.023 0.000 1.105 52 T CB 0.428 69.220 68.868 -0.126 0.000 0.979 52 T HN 1.372 nan 8.240 nan 0.000 0.544 53 A N 2.352 125.116 122.820 -0.093 0.000 1.892 53 A HA 0.019 4.336 4.320 -0.006 0.000 0.218 53 A C 2.688 180.217 177.584 -0.091 0.000 1.188 53 A CA 2.190 54.178 52.037 -0.081 0.000 0.631 53 A CB -1.596 17.348 19.000 -0.094 0.000 0.822 53 A HN 1.373 nan 8.150 nan 0.000 0.447 54 A N -0.920 121.845 122.820 -0.091 0.000 2.019 54 A HA -0.140 4.176 4.320 -0.006 0.000 0.219 54 A C 1.658 179.200 177.584 -0.071 0.000 1.164 54 A CA 1.854 53.844 52.037 -0.079 0.000 0.644 54 A CB -0.397 18.560 19.000 -0.071 0.000 0.805 54 A HN 0.462 nan 8.150 nan 0.000 0.449 55 D N -1.369 118.998 120.400 -0.055 0.000 2.333 55 D HA 0.015 4.652 4.640 -0.006 0.000 0.208 55 D C 1.754 178.008 176.300 -0.076 0.000 0.984 55 D CA 0.524 54.502 54.000 -0.036 0.000 0.873 55 D CB -0.130 40.678 40.800 0.015 0.000 0.935 55 D HN 0.543 nan 8.370 nan 0.000 0.521 56 M N 0.441 119.949 119.600 -0.155 0.000 2.065 56 M HA -0.269 4.208 4.480 -0.006 0.000 0.259 56 M C 2.179 178.217 176.300 -0.437 0.000 1.069 56 M CA 1.651 56.687 55.300 -0.439 0.000 1.110 56 M CB -0.009 32.262 32.600 -0.547 0.000 1.328 56 M HN -0.122 nan 8.290 nan 0.000 0.405 57 Q N -0.451 119.182 119.800 -0.279 0.000 2.096 57 Q HA -0.200 4.137 4.340 -0.006 0.000 0.208 57 Q C 1.857 177.765 176.000 -0.154 0.000 0.993 57 Q CA 2.264 57.943 55.803 -0.207 0.000 0.862 57 Q CB -0.539 28.115 28.738 -0.140 0.000 0.915 57 Q HN 0.730 nan 8.270 nan 0.000 0.416 58 G N -0.296 108.436 108.800 -0.113 0.000 2.402 58 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.216 58 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.216 58 G C 1.436 176.308 174.900 -0.046 0.000 1.162 58 G CA 0.903 45.964 45.100 -0.066 0.000 0.777 58 G HN 0.302 nan 8.290 nan 0.000 0.539 59 V N 0.637 120.526 119.914 -0.042 0.000 2.255 59 V HA -0.210 3.906 4.120 -0.006 0.000 0.247 59 V C 3.022 179.129 176.094 0.022 0.000 1.051 59 V CA 1.691 64.009 62.300 0.030 0.000 1.018 59 V CB -0.718 31.206 31.823 0.168 0.000 0.641 59 V HN 0.237 nan 8.190 nan 0.000 0.445 60 V N -0.008 119.855 119.914 -0.085 0.000 2.252 60 V HA -0.324 3.792 4.120 -0.006 0.000 0.249 60 V C 2.588 178.663 176.094 -0.032 0.000 1.056 60 V CA 2.828 65.082 62.300 -0.077 0.000 1.022 60 V CB -1.123 30.565 31.823 -0.225 0.000 0.641 60 V HN 0.656 nan 8.190 nan 0.000 0.445 61 T N -0.214 114.310 114.554 -0.051 0.000 2.622 61 T HA -0.216 4.130 4.350 -0.006 0.000 0.266 61 T C 1.643 176.346 174.700 0.005 0.000 1.047 61 T CA 1.850 63.935 62.100 -0.026 0.000 1.159 61 T CB -0.477 68.369 68.868 -0.037 0.000 0.863 61 T HN 0.497 nan 8.240 nan 0.000 0.422 62 D N 0.813 121.216 120.400 0.005 0.000 2.144 62 D HA -0.009 4.628 4.640 -0.006 0.000 0.199 62 D C 2.343 178.668 176.300 0.040 0.000 0.984 62 D CA 1.137 55.148 54.000 0.017 0.000 0.834 62 D CB -0.876 39.929 40.800 0.009 0.000 0.955 62 D HN 0.484 nan 8.370 nan 0.000 0.465 63 G N 1.115 109.950 108.800 0.060 0.000 2.421 63 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.216 63 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.216 63 G C 1.623 176.634 174.900 0.185 0.000 1.171 63 G CA 1.198 46.363 45.100 0.109 0.000 0.775 63 G HN 0.230 nan 8.290 nan 0.000 0.543 64 M N 1.743 121.440 119.600 0.161 0.000 2.106 64 M HA 0.058 4.535 4.480 -0.006 0.000 0.259 64 M C 2.544 178.948 176.300 0.173 0.000 1.068 64 M CA 2.122 57.548 55.300 0.209 0.000 1.100 64 M CB -0.403 32.240 32.600 0.071 0.000 1.351 64 M HN 0.202 nan 8.290 nan 0.000 0.404 65 A N -0.594 122.280 122.820 0.089 0.000 2.015 65 A HA -0.101 4.215 4.320 -0.006 0.000 0.219 65 A C 2.296 179.900 177.584 0.034 0.000 1.163 65 A CA 1.911 53.980 52.037 0.052 0.000 0.646 65 A CB -1.250 17.767 19.000 0.029 0.000 0.806 65 A HN 0.777 nan 8.150 nan 0.000 0.448 66 S N -1.360 114.360 115.700 0.033 0.000 2.453 66 S HA 0.377 4.843 4.470 -0.006 0.000 0.231 66 S C 1.257 175.819 174.600 -0.063 0.000 1.005 66 S CA 1.039 59.235 58.200 -0.007 0.000 0.949 66 S CB -0.863 62.334 63.200 -0.004 0.000 0.774 66 S HN 2.103 nan 8.310 nan 0.000 0.510 67 G N 0.843 109.593 108.800 -0.084 0.000 2.796 67 G HA2 -0.138 3.819 3.960 -0.006 0.000 0.571 67 G HA3 -0.138 3.819 3.960 -0.006 0.000 0.571 67 G C 0.009 174.487 174.900 -0.704 0.000 1.370 67 G CA -0.212 44.718 45.100 -0.284 0.000 0.856 67 G HN 0.820 nan 8.290 nan 0.000 0.538 68 L N 0.059 120.776 121.223 -0.844 0.000 2.046 68 L HA 0.074 4.410 4.340 -0.006 0.000 0.208 68 L C 2.261 178.898 176.870 -0.387 0.000 1.077 68 L CA 3.207 57.549 54.840 -0.831 0.000 0.747 68 L CB -0.858 40.953 42.059 -0.412 0.000 0.896 68 L HN 0.671 nan 8.230 nan 0.000 0.432 69 D N -0.764 119.491 120.400 -0.242 0.000 2.310 69 D HA -0.125 4.511 4.640 -0.006 0.000 0.212 69 D C 1.159 177.393 176.300 -0.110 0.000 0.965 69 D CA 0.947 54.867 54.000 -0.133 0.000 0.879 69 D CB -0.051 40.695 40.800 -0.090 0.000 0.921 69 D HN 0.398 nan 8.370 nan 0.000 0.510 70 K N 0.513 120.827 120.400 -0.144 0.000 2.498 70 K HA 0.067 4.384 4.320 -0.006 0.000 0.207 70 K C -0.498 176.057 176.600 -0.075 0.000 1.033 70 K CA -0.109 56.126 56.287 -0.087 0.000 1.138 70 K CB 0.750 33.209 32.500 -0.069 0.000 0.860 70 K HN -0.155 nan 8.250 nan 0.000 0.490 71 D N 0.263 120.601 120.400 -0.105 0.000 2.911 71 D HA -0.217 4.420 4.640 -0.006 0.000 0.227 71 D C -0.831 175.515 176.300 0.077 0.000 1.164 71 D CA 0.893 54.885 54.000 -0.014 0.000 0.782 71 D CB -1.435 39.407 40.800 0.069 0.000 1.094 71 D HN 0.394 nan 8.370 nan 0.000 0.425 72 Y N -2.952 117.348 120.300 0.000 0.000 3.825 72 Y HA -0.280 4.267 4.550 -0.005 0.000 0.221 72 Y C 0.300 176.199 175.900 -0.001 0.000 1.195 72 Y CA 0.650 58.747 58.100 -0.005 0.000 1.699 72 Y CB -1.523 36.928 38.460 -0.015 0.000 1.531 72 Y HN 0.333 nan 8.280 nan 0.000 0.640 73 L N 0.133 121.398 121.223 0.070 0.000 2.438 73 L HA 0.331 4.667 4.340 -0.006 0.000 0.270 73 L C 0.222 177.084 176.870 -0.014 0.000 0.972 73 L CA -1.046 53.802 54.840 0.013 0.000 0.831 73 L CB 2.056 44.063 42.059 -0.087 0.000 1.273 73 L HN -0.023 nan 8.230 nan 0.000 0.405 74 K N 4.274 124.672 120.400 -0.003 0.000 2.436 74 K HA 0.165 4.481 4.320 -0.006 0.000 0.282 74 K C -2.240 174.346 176.600 -0.024 0.000 1.044 74 K CA -1.269 55.013 56.287 -0.008 0.000 1.028 74 K CB 0.623 33.124 32.500 0.001 0.000 0.919 74 K HN 0.176 nan 8.250 nan 0.000 0.474 75 P HA -0.084 nan 4.420 nan 0.000 0.264 75 P C -1.031 176.265 177.300 -0.007 0.000 1.183 75 P CA 0.510 63.602 63.100 -0.014 0.000 0.763 75 P CB 0.372 32.069 31.700 -0.004 0.000 0.807 76 D N -0.699 119.700 120.400 -0.001 0.000 2.945 76 D HA -0.179 4.458 4.640 -0.006 0.000 0.225 76 D C -0.095 176.208 176.300 0.006 0.000 1.158 76 D CA 0.941 54.947 54.000 0.010 0.000 0.805 76 D CB -1.310 39.498 40.800 0.014 0.000 1.098 76 D HN 0.449 nan 8.370 nan 0.000 0.426 77 D N 0.281 120.677 120.400 -0.008 0.000 2.363 77 D HA 0.141 4.777 4.640 -0.006 0.000 0.263 77 D C 0.841 177.148 176.300 0.011 0.000 1.258 77 D CA 0.146 54.145 54.000 -0.002 0.000 0.907 77 D CB 0.731 41.525 40.800 -0.011 0.000 1.107 77 D HN -0.063 nan 8.370 nan 0.000 0.495 78 S N 3.477 119.188 115.700 0.019 0.000 2.515 78 S HA -0.053 4.414 4.470 -0.006 0.000 0.231 78 S C 1.686 176.306 174.600 0.034 0.000 0.987 78 S CA 0.376 58.593 58.200 0.028 0.000 0.936 78 S CB 0.178 63.394 63.200 0.026 0.000 0.766 78 S HN 0.515 nan 8.310 nan 0.000 0.528 79 R N 0.773 121.293 120.500 0.033 0.000 2.193 79 R HA 0.087 4.424 4.340 -0.006 0.000 0.213 79 R C 0.004 176.336 176.300 0.054 0.000 1.055 79 R CA 0.318 56.445 56.100 0.046 0.000 0.995 79 R CB -0.058 30.269 30.300 0.045 0.000 0.893 79 R HN 0.177 nan 8.270 nan 0.000 0.459 80 V N 2.142 122.079 119.914 0.037 0.000 2.405 80 V HA 0.032 4.149 4.120 -0.006 0.000 0.264 80 V C 1.369 177.480 176.094 0.028 0.000 1.048 80 V CA 0.189 62.501 62.300 0.020 0.000 0.966 80 V CB 0.896 32.707 31.823 -0.020 0.000 1.015 80 V HN 0.180 nan 8.190 nan 0.000 0.477 81 I N 3.594 124.154 120.570 -0.016 0.000 2.333 81 I HA 0.156 4.323 4.170 -0.006 0.000 0.246 81 I C 1.154 177.242 176.117 -0.048 0.000 1.106 81 I CA 1.323 62.594 61.300 -0.048 0.000 1.411 81 I CB 0.095 38.015 38.000 -0.134 0.000 1.082 81 I HN 0.701 nan 8.210 nan 0.000 0.420 82 A N -0.259 122.518 122.820 -0.070 0.000 2.574 82 A HA 0.706 5.022 4.320 -0.006 0.000 0.297 82 A C -1.349 176.332 177.584 0.162 0.000 1.062 82 A CA -0.407 51.657 52.037 0.045 0.000 0.686 82 A CB 0.823 19.802 19.000 -0.034 0.000 1.285 82 A HN 0.477 nan 8.150 nan 0.000 0.403 83 H N -1.313 117.828 119.070 0.119 0.000 3.085 83 H HA 0.728 5.280 4.556 -0.006 0.000 0.356 83 H C -0.249 175.190 175.328 0.185 0.000 1.178 83 H CA -0.085 56.043 56.048 0.134 0.000 1.214 83 H CB 0.960 30.742 29.762 0.033 0.000 1.881 83 H HN 0.820 nan 8.280 nan 0.000 0.538 84 T N -0.323 114.371 114.554 0.232 0.000 2.824 84 T HA 0.330 4.676 4.350 -0.006 0.000 0.277 84 T C 0.283 175.102 174.700 0.198 0.000 0.975 84 T CA -0.902 61.284 62.100 0.143 0.000 0.966 84 T CB 0.943 69.936 68.868 0.209 0.000 1.054 84 T HN 0.887 nan 8.240 nan 0.000 0.533 85 K N 0.048 120.535 120.400 0.145 0.000 2.102 85 K HA 0.473 4.790 4.320 -0.006 0.000 0.244 85 K C -0.374 176.342 176.600 0.193 0.000 1.021 85 K CA -1.009 55.382 56.287 0.173 0.000 0.913 85 K CB 0.290 32.856 32.500 0.109 0.000 1.062 85 K HN 0.436 nan 8.250 nan 0.000 0.485 86 L N 2.394 123.722 121.223 0.175 0.000 2.367 86 L HA 0.278 4.615 4.340 -0.006 0.000 0.275 86 L C -0.404 176.557 176.870 0.151 0.000 1.129 86 L CA 0.071 55.018 54.840 0.178 0.000 0.839 86 L CB 0.272 42.425 42.059 0.156 0.000 1.133 86 L HN 0.689 nan 8.230 nan 0.000 0.453 87 I N 1.817 122.499 120.570 0.187 0.000 2.689 87 I HA 0.887 5.054 4.170 -0.006 0.000 0.299 87 I C 0.217 176.428 176.117 0.157 0.000 1.059 87 I CA -0.587 60.811 61.300 0.162 0.000 1.055 87 I CB 1.893 40.007 38.000 0.189 0.000 1.243 87 I HN 0.593 nan 8.210 nan 0.000 0.425 88 G N 2.467 111.276 108.800 0.014 0.000 2.613 88 G HA2 0.502 4.458 3.960 -0.006 0.000 0.303 88 G HA3 0.502 4.458 3.960 -0.006 0.000 0.303 88 G C -0.372 174.245 174.900 -0.470 0.000 1.312 88 G CA -0.525 44.446 45.100 -0.215 0.000 1.036 88 G HN 0.948 nan 8.290 nan 0.000 0.513 89 S N -1.408 113.809 115.700 -0.805 0.000 2.558 89 S HA 0.393 4.860 4.470 -0.006 0.000 0.288 89 S C 1.466 175.969 174.600 -0.161 0.000 1.318 89 S CA 0.726 58.609 58.200 -0.530 0.000 1.056 89 S CB 0.790 63.792 63.200 -0.330 0.000 0.853 89 S HN 2.481 nan 8.310 nan 0.000 0.505 90 G N 1.805 110.583 108.800 -0.037 0.000 2.234 90 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.260 90 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.260 90 G C -0.111 174.798 174.900 0.015 0.000 0.987 90 G CA 0.422 45.522 45.100 0.000 0.000 0.625 90 G HN 0.828 nan 8.290 nan 0.000 0.532 91 E N 0.402 120.613 120.200 0.018 0.000 2.280 91 E HA 0.630 4.977 4.350 -0.006 0.000 0.264 91 E C 0.272 176.919 176.600 0.078 0.000 1.064 91 E CA -0.313 56.111 56.400 0.040 0.000 0.900 91 E CB 1.020 30.739 29.700 0.032 0.000 1.123 91 E HN 0.572 nan 8.360 nan 0.000 0.418 92 K N 0.575 121.014 120.400 0.064 0.000 2.556 92 K HA 0.581 4.898 4.320 -0.006 0.000 0.274 92 K C -1.721 174.910 176.600 0.052 0.000 0.966 92 K CA -0.837 55.490 56.287 0.068 0.000 0.865 92 K CB 2.230 34.756 32.500 0.042 0.000 1.444 92 K HN 0.350 nan 8.250 nan 0.000 0.433 93 D N -0.267 120.161 120.400 0.048 0.000 2.609 93 D HA 0.488 5.124 4.640 -0.006 0.000 0.239 93 D C -1.575 174.720 176.300 -0.009 0.000 1.229 93 D CA -0.242 53.774 54.000 0.027 0.000 0.808 93 D CB 2.693 43.528 40.800 0.058 0.000 1.448 93 D HN 0.584 nan 8.370 nan 0.000 0.433 94 S N -0.008 115.672 115.700 -0.033 0.000 2.568 94 S HA 0.756 5.222 4.470 -0.006 0.000 0.293 94 S C -1.321 173.243 174.600 -0.060 0.000 1.089 94 S CA -0.754 57.399 58.200 -0.079 0.000 0.945 94 S CB 1.987 65.126 63.200 -0.103 0.000 1.077 94 S HN 0.384 nan 8.310 nan 0.000 0.485 95 V N 1.793 121.661 119.914 -0.077 0.000 2.709 95 V HA 0.747 4.863 4.120 -0.006 0.000 0.308 95 V C -1.079 175.011 176.094 -0.006 0.000 1.062 95 V CA -0.067 62.228 62.300 -0.008 0.000 0.901 95 V CB 2.212 34.088 31.823 0.087 0.000 1.003 95 V HN 0.952 nan 8.190 nan 0.000 0.425 96 T N 7.445 122.015 114.554 0.026 0.000 2.841 96 T HA 0.747 5.094 4.350 -0.006 0.000 0.283 96 T C -0.912 173.869 174.700 0.134 0.000 1.000 96 T CA -0.122 61.969 62.100 -0.016 0.000 0.977 96 T CB 1.048 69.864 68.868 -0.087 0.000 0.979 96 T HN 0.695 nan 8.240 nan 0.000 0.446 97 F N -0.494 119.475 119.950 0.033 0.000 2.613 97 F HA 0.715 5.238 4.527 -0.006 0.000 0.314 97 F C -0.744 175.085 175.800 0.049 0.000 1.075 97 F CA -1.420 56.611 58.000 0.052 0.000 0.945 97 F CB 0.913 39.964 39.000 0.086 0.000 1.310 97 F HN 0.199 nan 8.300 nan 0.000 0.467 98 D N 1.743 122.259 120.400 0.193 0.000 2.383 98 D HA 0.151 4.787 4.640 -0.006 0.000 0.252 98 D C 1.215 177.602 176.300 0.145 0.000 1.166 98 D CA -0.012 54.044 54.000 0.093 0.000 0.879 98 D CB 2.109 42.968 40.800 0.097 0.000 1.164 98 D HN 0.493 nan 8.370 nan 0.000 0.462 99 V N 2.518 122.440 119.914 0.014 0.000 2.867 99 V HA -0.225 3.891 4.120 -0.006 0.000 0.260 99 V C 2.307 178.436 176.094 0.057 0.000 1.099 99 V CA 1.909 64.227 62.300 0.031 0.000 1.122 99 V CB -0.569 31.235 31.823 -0.030 0.000 0.708 99 V HN 0.603 nan 8.190 nan 0.000 0.490 100 S N -0.021 115.713 115.700 0.056 0.000 2.447 100 S HA -0.176 4.290 4.470 -0.006 0.000 0.233 100 S C 1.791 176.427 174.600 0.060 0.000 1.006 100 S CA 0.936 59.167 58.200 0.051 0.000 0.957 100 S CB -0.393 62.833 63.200 0.044 0.000 0.773 100 S HN 0.638 nan 8.310 nan 0.000 0.507 101 K N 0.696 121.143 120.400 0.078 0.000 2.439 101 K HA 0.162 4.479 4.320 -0.006 0.000 0.197 101 K C -0.038 176.563 176.600 0.001 0.000 1.041 101 K CA 0.375 56.697 56.287 0.058 0.000 0.970 101 K CB -0.309 32.234 32.500 0.072 0.000 0.773 101 K HN 0.455 nan 8.250 nan 0.000 0.479 102 L N 2.609 123.805 121.223 -0.045 0.000 2.260 102 L HA 0.192 4.528 4.340 -0.006 0.000 0.289 102 L C 0.013 176.940 176.870 0.095 0.000 1.057 102 L CA -0.590 54.153 54.840 -0.161 0.000 0.811 102 L CB 0.655 42.551 42.059 -0.271 0.000 1.184 102 L HN -0.134 nan 8.230 nan 0.000 0.429 103 K N 1.683 122.250 120.400 0.279 0.000 2.110 103 K HA 0.293 4.610 4.320 -0.006 0.000 0.263 103 K C -0.107 176.608 176.600 0.192 0.000 0.975 103 K CA -0.630 55.777 56.287 0.199 0.000 0.895 103 K CB 1.639 34.244 32.500 0.176 0.000 1.060 103 K HN 0.396 nan 8.250 nan 0.000 0.448 104 E N -0.182 120.085 120.200 0.112 0.000 2.413 104 E HA 0.263 4.610 4.350 -0.006 0.000 0.263 104 E C 1.206 177.843 176.600 0.062 0.000 1.015 104 E CA 0.211 56.661 56.400 0.084 0.000 0.916 104 E CB 0.068 29.801 29.700 0.055 0.000 0.947 104 E HN 0.854 nan 8.360 nan 0.000 0.440 105 G N 0.504 109.332 108.800 0.047 0.000 2.347 105 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.247 105 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.247 105 G C 0.391 175.275 174.900 -0.026 0.000 1.037 105 G CA 0.417 45.524 45.100 0.012 0.000 0.622 105 G HN 0.763 nan 8.290 nan 0.000 0.521 106 E N 1.602 121.777 120.200 -0.043 0.000 2.398 106 E HA 0.483 4.829 4.350 -0.006 0.000 0.263 106 E C 0.332 176.733 176.600 -0.331 0.000 1.046 106 E CA 0.006 56.273 56.400 -0.221 0.000 0.908 106 E CB 0.376 29.889 29.700 -0.311 0.000 0.963 106 E HN 0.307 nan 8.360 nan 0.000 0.431 107 Q N 2.869 122.427 119.800 -0.404 0.000 2.278 107 Q HA 0.260 4.596 4.340 -0.006 0.000 0.257 107 Q C -1.057 174.636 176.000 -0.510 0.000 0.928 107 Q CA -0.329 55.293 55.803 -0.302 0.000 0.932 107 Q CB 1.041 29.685 28.738 -0.156 0.000 1.221 107 Q HN 0.511 nan 8.270 nan 0.000 0.434 108 Y N 1.179 121.493 120.300 0.022 0.000 2.446 108 Y HA 0.527 5.074 4.550 -0.004 0.000 0.338 108 Y C 0.316 176.242 175.900 0.044 0.000 1.055 108 Y CA -0.759 57.359 58.100 0.029 0.000 1.101 108 Y CB 1.551 40.029 38.460 0.030 0.000 1.221 108 Y HN 0.357 nan 8.280 nan 0.000 0.460 109 M N 3.889 123.612 119.600 0.205 0.000 2.464 109 M HA 0.381 4.858 4.480 -0.006 0.000 0.308 109 M C -1.091 175.296 176.300 0.144 0.000 1.127 109 M CA -0.871 54.509 55.300 0.134 0.000 0.913 109 M CB 1.883 34.535 32.600 0.087 0.000 1.689 109 M HN 0.664 nan 8.290 nan 0.000 0.445 110 F N 1.765 121.704 119.950 -0.019 0.000 2.470 110 F HA 0.963 5.488 4.527 -0.004 0.000 0.329 110 F C -1.100 174.637 175.800 -0.104 0.000 1.072 110 F CA -1.075 56.668 58.000 -0.428 0.000 0.989 110 F CB 1.092 39.753 39.000 -0.564 0.000 1.193 110 F HN 0.506 nan 8.300 nan 0.000 0.481 111 F N 0.240 120.086 119.950 -0.174 0.000 2.741 111 F HA 0.516 5.041 4.527 -0.005 0.000 0.311 111 F C -1.454 174.473 175.800 0.212 0.000 1.149 111 F CA -1.926 56.104 58.000 0.051 0.000 0.930 111 F CB 0.284 39.246 39.000 -0.064 0.000 1.312 111 F HN 0.855 nan 8.300 nan 0.000 0.450 112 C N 2.022 121.619 119.300 0.496 0.000 2.435 112 C HA 0.765 5.222 4.460 -0.006 0.000 0.375 112 C C 1.336 176.516 174.990 0.317 0.000 1.281 112 C CA 0.410 59.626 59.018 0.329 0.000 1.963 112 C CB -0.059 27.780 27.740 0.164 0.000 2.490 112 C HN 1.071 nan 8.230 nan 0.000 0.557 113 A N 4.657 127.625 122.820 0.247 0.000 2.275 113 A HA 0.525 4.842 4.320 -0.006 0.000 0.212 113 A C 1.250 178.807 177.584 -0.046 0.000 1.201 113 A CA 0.690 52.856 52.037 0.215 0.000 0.843 113 A CB -0.495 18.658 19.000 0.255 0.000 0.873 113 A HN 1.395 nan 8.150 nan 0.000 0.492 114 A N 0.295 122.963 122.820 -0.253 0.000 2.483 114 A HA 0.508 4.824 4.320 -0.006 0.000 0.238 114 A C 0.896 177.932 177.584 -0.913 0.000 1.070 114 A CA 0.181 51.658 52.037 -0.932 0.000 0.770 114 A CB -0.247 18.125 19.000 -1.046 0.000 1.008 114 A HN 1.461 nan 8.150 nan 0.000 0.497 115 A N 1.541 123.601 122.820 -1.267 0.000 2.553 115 A HA 0.492 4.808 4.320 -0.006 0.000 0.258 115 A C 1.513 179.014 177.584 -0.138 0.000 1.069 115 A CA 1.074 52.805 52.037 -0.510 0.000 0.767 115 A CB -1.105 17.700 19.000 -0.326 0.000 0.997 115 A HN 2.734 nan 8.150 nan 0.000 0.512 116 A N 1.727 124.522 122.820 -0.042 0.000 3.797 116 A HA -0.233 4.083 4.320 -0.006 0.000 0.251 116 A C 1.379 179.016 177.584 0.087 0.000 0.963 116 A CA 1.571 53.631 52.037 0.037 0.000 1.494 116 A CB -2.871 16.157 19.000 0.047 0.000 0.978 116 A HN 1.053 nan 8.150 nan 0.000 0.821 117 H N -0.667 118.339 119.070 -0.108 0.000 2.326 117 H HA 0.049 4.602 4.556 -0.006 0.000 0.301 117 H C 2.713 177.991 175.328 -0.084 0.000 1.081 117 H CA 1.370 57.365 56.048 -0.089 0.000 1.334 117 H CB -0.028 29.692 29.762 -0.069 0.000 1.385 117 H HN 0.825 nan 8.280 nan 0.000 0.504 118 A N 1.494 124.358 122.820 0.072 0.000 1.902 118 A HA -0.109 4.207 4.320 -0.006 0.000 0.217 118 A C 2.649 180.210 177.584 -0.038 0.000 1.181 118 A CA 1.356 53.403 52.037 0.016 0.000 0.623 118 A CB -0.877 18.107 19.000 -0.026 0.000 0.818 118 A HN 0.452 nan 8.150 nan 0.000 0.443 119 A N -0.033 122.760 122.820 -0.045 0.000 1.927 119 A HA 0.048 4.364 4.320 -0.006 0.000 0.220 119 A C 2.294 179.849 177.584 -0.048 0.000 1.185 119 A CA 2.195 54.201 52.037 -0.051 0.000 0.639 119 A CB -0.950 18.024 19.000 -0.044 0.000 0.820 119 A HN 1.230 nan 8.150 nan 0.000 0.451 120 A N -2.225 120.565 122.820 -0.050 0.000 2.252 120 A HA 0.470 4.786 4.320 -0.006 0.000 0.207 120 A C 1.360 178.904 177.584 -0.066 0.000 1.194 120 A CA 1.103 53.100 52.037 -0.067 0.000 0.809 120 A CB -1.002 17.937 19.000 -0.102 0.000 0.814 120 A HN 2.184 nan 8.150 nan 0.000 0.482 121 A N -2.131 120.658 122.820 -0.052 0.000 3.335 121 A HA -0.141 4.176 4.320 -0.006 0.000 0.228 121 A C 0.533 178.106 177.584 -0.017 0.000 1.322 121 A CA 0.704 52.719 52.037 -0.036 0.000 1.050 121 A CB -2.655 16.328 19.000 -0.029 0.000 1.126 121 A HN 0.450 nan 8.150 nan 0.000 0.793 122 M N 0.473 120.044 119.600 -0.048 0.000 3.442 122 M HA 0.213 4.689 4.480 -0.006 0.000 0.232 122 M C 0.522 176.944 176.300 0.203 0.000 1.508 122 M CA 1.099 56.353 55.300 -0.076 0.000 1.647 122 M CB -0.715 31.658 32.600 -0.379 0.000 1.126 122 M HN 0.565 nan 8.290 nan 0.000 0.557 123 K N -0.261 120.247 120.400 0.180 0.000 2.615 123 K HA 0.921 5.238 4.320 -0.006 0.000 0.291 123 K C -0.818 175.517 176.600 -0.441 0.000 1.017 123 K CA -1.160 55.073 56.287 -0.090 0.000 0.882 123 K CB 1.717 34.175 32.500 -0.071 0.000 1.522 123 K HN 0.289 nan 8.250 nan 0.000 0.412 124 G N 0.043 108.265 108.800 -0.963 0.000 2.356 124 G HA2 0.405 4.361 3.960 -0.006 0.000 0.294 124 G HA3 0.405 4.361 3.960 -0.006 0.000 0.294 124 G C -1.263 173.273 174.900 -0.607 0.000 1.423 124 G CA -0.354 44.248 45.100 -0.831 0.000 0.806 124 G HN 0.855 nan 8.290 nan 0.000 0.527 125 T N -1.788 112.728 114.554 -0.063 0.000 2.913 125 T HA 0.702 5.049 4.350 -0.006 0.000 0.287 125 T C -0.220 174.702 174.700 0.369 0.000 1.008 125 T CA -0.540 61.631 62.100 0.120 0.000 1.067 125 T CB 1.794 70.720 68.868 0.097 0.000 0.996 125 T HN 1.096 nan 8.240 nan 0.000 0.513 126 L N 1.598 123.013 121.223 0.320 0.000 2.409 126 L HA 0.664 5.000 4.340 -0.006 0.000 0.272 126 L C -1.037 175.953 176.870 0.200 0.000 0.980 126 L CA -0.293 54.719 54.840 0.286 0.000 0.826 126 L CB 2.088 44.335 42.059 0.314 0.000 1.268 126 L HN 0.944 nan 8.230 nan 0.000 0.407 127 T N 5.272 119.892 114.554 0.111 0.000 2.879 127 T HA 0.425 4.772 4.350 -0.006 0.000 0.290 127 T C -0.356 174.362 174.700 0.031 0.000 0.993 127 T CA -0.482 61.676 62.100 0.097 0.000 0.975 127 T CB 1.570 70.487 68.868 0.082 0.000 0.981 127 T HN 0.426 nan 8.240 nan 0.000 0.439 128 L N 3.535 124.788 121.223 0.050 0.000 2.462 128 L HA 0.361 4.697 4.340 -0.006 0.000 0.272 128 L C 0.533 177.416 176.870 0.021 0.000 1.166 128 L CA 0.380 55.230 54.840 0.016 0.000 0.880 128 L CB 0.395 42.480 42.059 0.044 0.000 1.142 128 L HN 0.530 nan 8.230 nan 0.000 0.473 129 K N 0.000 120.403 120.400 0.004 0.000 2.780 129 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 129 K CA 0.000 56.295 56.287 0.013 0.000 0.838 129 K CB 0.000 32.508 32.500 0.013 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543