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 1nwo_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcKVTVDST DQMSFNTKDI AIDKScKTFT VELTHSGSLP KNVMGHNLVI DATA SEQUENCE SKEADMQPIA TDGLSAGIDK QYLKDGDARV IAHTKVIGAG EKDSVTFDVS DATA SEQUENCE KLAAGEKYGF FCSFPGHISM MKGTVTLK 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 E N 0.436 120.655 120.200 0.031 0.000 2.081 2 E HA 0.386 4.736 4.350 0.001 0.000 0.270 2 E C -0.529 176.111 176.600 0.066 0.000 1.180 2 E CA 0.216 56.631 56.400 0.025 0.000 0.926 2 E CB 0.161 29.880 29.700 0.032 0.000 1.035 2 E HN 0.531 nan 8.360 nan 0.000 0.418 3 c N 4.909 123.487 118.600 -0.036 0.000 2.422 3 c HA 0.354 4.925 4.570 0.001 0.000 0.301 3 c C 0.259 173.942 174.090 -0.678 0.000 1.444 3 c CA -0.636 55.630 56.329 -0.104 0.000 1.771 3 c CB -1.350 41.128 42.510 -0.052 0.000 2.834 3 c HN 0.584 nan 8.230 nan 0.000 0.545 4 K N 0.505 120.487 120.400 -0.696 0.000 2.557 4 K HA 0.653 4.974 4.320 0.001 0.000 0.261 4 K C -2.117 174.225 176.600 -0.430 0.000 0.932 4 K CA -0.285 55.548 56.287 -0.758 0.000 0.829 4 K CB 2.235 34.506 32.500 -0.382 0.000 1.358 4 K HN -0.018 nan 8.250 nan 0.000 0.430 5 V N 1.928 121.639 119.914 -0.338 0.000 2.925 5 V HA 0.627 4.748 4.120 0.001 0.000 0.311 5 V C -1.497 174.538 176.094 -0.098 0.000 1.104 5 V CA -0.227 62.017 62.300 -0.093 0.000 0.954 5 V CB 2.486 34.351 31.823 0.070 0.000 1.022 5 V HN 0.897 nan 8.190 nan 0.000 0.427 6 T N 4.917 119.432 114.554 -0.065 0.000 2.792 6 T HA 0.648 4.999 4.350 0.001 0.000 0.280 6 T C -0.793 173.879 174.700 -0.046 0.000 0.990 6 T CA -0.335 61.734 62.100 -0.052 0.000 0.960 6 T CB 1.392 70.240 68.868 -0.033 0.000 0.939 6 T HN 0.556 nan 8.240 nan 0.000 0.439 7 V N 3.059 122.941 119.914 -0.054 0.000 2.448 7 V HA 0.402 4.522 4.120 0.001 0.000 0.295 7 V C -0.169 175.952 176.094 0.045 0.000 1.025 7 V CA -0.915 61.355 62.300 -0.049 0.000 0.859 7 V CB 1.870 33.572 31.823 -0.202 0.000 0.988 7 V HN 0.863 nan 8.190 nan 0.000 0.431 8 D N 2.982 123.430 120.400 0.079 0.000 2.210 8 D HA 0.609 5.249 4.640 0.001 0.000 0.249 8 D C -0.078 176.310 176.300 0.147 0.000 1.062 8 D CA 0.031 54.093 54.000 0.102 0.000 0.891 8 D CB 1.478 42.318 40.800 0.067 0.000 1.186 8 D HN 0.719 nan 8.370 nan 0.000 0.432 9 S N 0.956 116.696 115.700 0.067 0.000 2.526 9 S HA 0.770 5.240 4.470 0.001 0.000 0.293 9 S C -0.231 174.184 174.600 -0.309 0.000 1.092 9 S CA -0.806 57.294 58.200 -0.167 0.000 0.980 9 S CB 1.573 64.609 63.200 -0.274 0.000 1.048 9 S HN 0.521 nan 8.310 nan 0.000 0.483 10 T N -1.237 113.113 114.554 -0.339 0.000 2.927 10 T HA 0.531 4.881 4.350 0.001 0.000 0.286 10 T C -0.244 174.396 174.700 -0.101 0.000 1.040 10 T CA -0.630 61.360 62.100 -0.184 0.000 1.010 10 T CB 0.955 69.764 68.868 -0.097 0.000 1.177 10 T HN 0.370 nan 8.240 nan 0.000 0.546 11 D N 0.013 120.416 120.400 0.005 0.000 2.363 11 D HA 0.067 4.708 4.640 0.001 0.000 0.220 11 D C 1.116 177.410 176.300 -0.010 0.000 0.994 11 D CA 0.734 54.763 54.000 0.049 0.000 0.890 11 D CB 0.036 40.879 40.800 0.072 0.000 0.906 11 D HN 0.504 nan 8.370 nan 0.000 0.530 12 Q N -0.341 119.434 119.800 -0.042 0.000 2.201 12 Q HA 0.309 4.649 4.340 0.001 0.000 0.217 12 Q C 0.227 176.154 176.000 -0.121 0.000 0.860 12 Q CA -0.222 55.541 55.803 -0.066 0.000 0.984 12 Q CB 0.262 28.969 28.738 -0.051 0.000 1.095 12 Q HN 0.072 nan 8.270 nan 0.000 0.477 13 M N 0.857 120.365 119.600 -0.153 0.000 2.399 13 M HA -0.230 4.250 4.480 0.001 0.000 0.191 13 M C -1.291 174.807 176.300 -0.336 0.000 0.732 13 M CA 0.550 55.678 55.300 -0.287 0.000 0.512 13 M CB -1.175 31.217 32.600 -0.346 0.000 1.191 13 M HN 0.338 nan 8.290 nan 0.000 0.894 14 S N -0.172 115.299 115.700 -0.381 0.000 2.541 14 S HA 0.845 5.315 4.470 0.001 0.000 0.271 14 S C -0.691 173.708 174.600 -0.335 0.000 1.133 14 S CA -1.062 56.958 58.200 -0.300 0.000 0.876 14 S CB 1.663 64.788 63.200 -0.125 0.000 1.105 14 S HN 0.272 nan 8.310 nan 0.000 0.470 15 F N 2.561 122.454 119.950 -0.095 0.000 2.370 15 F HA 0.410 4.937 4.527 0.000 0.000 0.324 15 F C 1.656 177.460 175.800 0.006 0.000 1.116 15 F CA -1.057 56.928 58.000 -0.024 0.000 1.123 15 F CB 0.883 39.968 39.000 0.141 0.000 1.238 15 F HN 0.817 nan 8.300 nan 0.000 0.536 16 N N -0.268 118.567 118.700 0.225 0.000 2.295 16 N HA 0.042 4.782 4.740 0.001 0.000 0.221 16 N C -0.367 175.215 175.510 0.119 0.000 1.129 16 N CA 0.135 53.261 53.050 0.126 0.000 0.836 16 N CB 0.373 38.907 38.487 0.078 0.000 1.040 16 N HN 0.532 nan 8.380 nan 0.000 0.494 17 T N -1.016 113.642 114.554 0.174 0.000 2.889 17 T HA 0.352 4.703 4.350 0.001 0.000 0.315 17 T C -0.307 174.562 174.700 0.282 0.000 1.291 17 T CA -0.607 61.589 62.100 0.160 0.000 1.028 17 T CB 1.537 70.453 68.868 0.081 0.000 1.235 17 T HN 0.029 nan 8.240 nan 0.000 0.491 18 K N 0.842 121.378 120.400 0.227 0.000 2.360 18 K HA 0.260 4.580 4.320 0.001 0.000 0.196 18 K C -0.598 176.158 176.600 0.260 0.000 1.049 18 K CA 0.035 56.447 56.287 0.209 0.000 1.049 18 K CB 0.480 33.040 32.500 0.100 0.000 0.881 18 K HN 0.553 nan 8.250 nan 0.000 0.542 19 D N 0.036 120.612 120.400 0.293 0.000 2.947 19 D HA 0.289 4.929 4.640 0.001 0.000 0.224 19 D C -1.385 175.023 176.300 0.180 0.000 1.230 19 D CA -0.510 53.654 54.000 0.275 0.000 0.871 19 D CB 1.345 42.227 40.800 0.138 0.000 1.671 19 D HN -0.117 nan 8.370 nan 0.000 0.507 20 I N 2.674 123.332 120.570 0.147 0.000 2.354 20 I HA 0.553 4.723 4.170 0.001 0.000 0.286 20 I C -0.097 176.001 176.117 -0.032 0.000 1.007 20 I CA -0.848 60.437 61.300 -0.025 0.000 1.167 20 I CB 1.682 39.574 38.000 -0.179 0.000 1.320 20 I HN 0.477 nan 8.210 nan 0.000 0.458 21 A N 8.244 131.043 122.820 -0.034 0.000 2.260 21 A HA 0.694 5.014 4.320 0.001 0.000 0.308 21 A C -0.355 177.118 177.584 -0.186 0.000 1.254 21 A CA -0.351 51.646 52.037 -0.067 0.000 0.874 21 A CB 0.155 19.150 19.000 -0.009 0.000 1.153 21 A HN 0.705 nan 8.150 nan 0.000 0.527 22 I N 2.906 123.295 120.570 -0.301 0.000 2.328 22 I HA 0.143 4.314 4.170 0.001 0.000 0.287 22 I C -0.132 175.870 176.117 -0.193 0.000 1.012 22 I CA -0.581 60.432 61.300 -0.479 0.000 1.195 22 I CB 1.288 38.878 38.000 -0.682 0.000 1.350 22 I HN 0.614 nan 8.210 nan 0.000 0.464 23 D N 6.595 126.947 120.400 -0.079 0.000 2.417 23 D HA -0.008 4.633 4.640 0.001 0.000 0.250 23 D C 0.982 177.260 176.300 -0.036 0.000 1.166 23 D CA 0.292 54.276 54.000 -0.027 0.000 0.881 23 D CB 1.187 41.998 40.800 0.018 0.000 1.164 23 D HN 0.470 nan 8.370 nan 0.000 0.467 24 K N 1.194 121.574 120.400 -0.034 0.000 2.280 24 K HA -0.101 4.219 4.320 0.001 0.000 0.202 24 K C 1.566 178.153 176.600 -0.022 0.000 1.047 24 K CA 0.778 57.045 56.287 -0.033 0.000 0.942 24 K CB 0.059 32.546 32.500 -0.021 0.000 0.739 24 K HN 0.396 nan 8.250 nan 0.000 0.457 25 S N -0.160 115.533 115.700 -0.011 0.000 2.720 25 S HA 0.010 4.480 4.470 0.001 0.000 0.222 25 S C 0.548 175.145 174.600 -0.006 0.000 0.958 25 S CA -0.355 57.840 58.200 -0.007 0.000 0.943 25 S CB -0.674 62.524 63.200 -0.002 0.000 0.779 25 S HN 0.103 nan 8.310 nan 0.000 0.526 26 c N 3.167 121.764 118.600 -0.005 0.000 2.273 26 c HA 0.431 5.001 4.570 0.001 0.000 0.328 26 c C 1.757 175.826 174.090 -0.036 0.000 1.275 26 c CA -1.099 55.229 56.329 -0.002 0.000 1.704 26 c CB 0.826 43.374 42.510 0.064 0.000 2.326 26 c HN 0.702 nan 8.230 nan 0.000 0.517 27 K N 1.294 121.669 120.400 -0.042 0.000 2.155 27 K HA 0.003 4.324 4.320 0.001 0.000 0.203 27 K C 0.594 177.139 176.600 -0.092 0.000 1.052 27 K CA 1.079 57.333 56.287 -0.055 0.000 0.948 27 K CB 0.007 32.482 32.500 -0.042 0.000 0.728 27 K HN 0.543 nan 8.250 nan 0.000 0.448 28 T N 0.089 114.580 114.554 -0.106 0.000 2.916 28 T HA 0.478 4.828 4.350 0.001 0.000 0.298 28 T C -2.135 172.464 174.700 -0.169 0.000 1.031 28 T CA -0.681 61.318 62.100 -0.169 0.000 0.993 28 T CB 1.035 69.831 68.868 -0.121 0.000 1.045 28 T HN 0.174 nan 8.240 nan 0.000 0.454 29 F N 2.158 121.776 119.950 -0.553 0.000 2.540 29 F HA 0.621 5.148 4.527 0.001 0.000 0.317 29 F C -0.232 175.371 175.800 -0.328 0.000 1.104 29 F CA -0.376 57.341 58.000 -0.471 0.000 0.913 29 F CB 2.008 40.660 39.000 -0.581 0.000 1.170 29 F HN 0.390 nan 8.300 nan 0.000 0.450 30 T N 5.295 119.455 114.554 -0.656 0.000 2.779 30 T HA 0.527 4.877 4.350 0.001 0.000 0.280 30 T C -0.962 173.535 174.700 -0.339 0.000 0.987 30 T CA -0.532 61.372 62.100 -0.326 0.000 0.966 30 T CB 1.339 70.040 68.868 -0.278 0.000 0.933 30 T HN 0.309 nan 8.240 nan 0.000 0.442 31 V N 3.700 123.605 119.914 -0.015 0.000 2.370 31 V HA 0.386 4.507 4.120 0.001 0.000 0.283 31 V C 0.300 176.368 176.094 -0.043 0.000 1.023 31 V CA -0.775 61.520 62.300 -0.009 0.000 0.857 31 V CB 1.369 33.234 31.823 0.072 0.000 0.985 31 V HN 0.836 nan 8.190 nan 0.000 0.443 32 E N 3.922 124.080 120.200 -0.069 0.000 2.175 32 E HA 0.532 4.882 4.350 0.001 0.000 0.278 32 E C -1.525 175.062 176.600 -0.023 0.000 0.969 32 E CA -0.794 55.582 56.400 -0.041 0.000 0.796 32 E CB 1.797 31.468 29.700 -0.048 0.000 1.104 32 E HN 0.537 nan 8.360 nan 0.000 0.395 33 L N 4.322 125.554 121.223 0.016 0.000 2.313 33 L HA 0.439 4.779 4.340 0.001 0.000 0.283 33 L C -0.559 176.368 176.870 0.094 0.000 1.013 33 L CA -0.120 54.759 54.840 0.064 0.000 0.816 33 L CB 1.706 43.831 42.059 0.110 0.000 1.236 33 L HN 0.635 nan 8.230 nan 0.000 0.419 34 T N 0.470 115.090 114.554 0.110 0.000 2.950 34 T HA 0.496 4.846 4.350 0.001 0.000 0.288 34 T C -0.798 174.027 174.700 0.207 0.000 1.035 34 T CA -0.629 61.548 62.100 0.129 0.000 1.028 34 T CB 1.397 70.318 68.868 0.089 0.000 1.109 34 T HN 0.617 nan 8.240 nan 0.000 0.514 35 H N 1.196 120.321 119.070 0.090 0.000 2.906 35 H HA 0.500 5.057 4.556 0.002 0.000 0.324 35 H C -0.072 175.297 175.328 0.068 0.000 0.973 35 H CA -0.679 55.433 56.048 0.107 0.000 1.321 35 H CB 1.282 31.110 29.762 0.110 0.000 1.535 35 H HN 0.906 nan 8.280 nan 0.000 0.518 36 S N 2.755 118.646 115.700 0.319 0.000 2.652 36 S HA 0.718 5.188 4.470 0.001 0.000 0.267 36 S C 0.870 175.639 174.600 0.282 0.000 1.201 36 S CA 0.144 58.477 58.200 0.220 0.000 0.996 36 S CB 1.202 64.468 63.200 0.111 0.000 1.054 36 S HN 1.128 nan 8.310 nan 0.000 0.561 37 G N 0.493 109.378 108.800 0.143 0.000 2.542 37 G HA2 -0.144 3.817 3.960 0.001 0.000 0.235 37 G HA3 -0.144 3.817 3.960 0.001 0.000 0.235 37 G C 0.332 175.272 174.900 0.068 0.000 1.286 37 G CA 0.628 45.796 45.100 0.113 0.000 0.904 37 G HN 1.999 nan 8.290 nan 0.000 0.577 38 S N -1.554 114.173 115.700 0.044 0.000 2.817 38 S HA 0.493 4.963 4.470 0.001 0.000 0.262 38 S C 0.139 174.716 174.600 -0.039 0.000 1.051 38 S CA 0.123 58.319 58.200 -0.008 0.000 1.185 38 S CB 0.616 63.817 63.200 0.001 0.000 1.152 38 S HN 0.855 nan 8.310 nan 0.000 0.653 39 L N 4.766 125.974 121.223 -0.024 0.000 2.367 39 L HA 0.514 4.854 4.340 0.001 0.000 0.275 39 L C -2.118 174.663 176.870 -0.148 0.000 1.129 39 L CA -1.737 53.075 54.840 -0.048 0.000 0.839 39 L CB 0.082 42.143 42.059 0.004 0.000 1.133 39 L HN 0.105 nan 8.230 nan 0.000 0.453 40 P HA 0.153 nan 4.420 nan 0.000 0.276 40 P C -0.138 177.091 177.300 -0.117 0.000 1.261 40 P CA -0.599 62.428 63.100 -0.122 0.000 0.800 40 P CB 0.639 32.305 31.700 -0.057 0.000 1.066 41 K N 1.214 121.562 120.400 -0.087 0.000 2.283 41 K HA -0.127 4.194 4.320 0.001 0.000 0.202 41 K C 1.134 177.779 176.600 0.074 0.000 1.048 41 K CA 1.465 57.728 56.287 -0.039 0.000 0.948 41 K CB -0.683 31.831 32.500 0.023 0.000 0.742 41 K HN 0.316 nan 8.250 nan 0.000 0.458 42 N N 1.797 120.556 118.700 0.099 0.000 2.494 42 N HA -0.106 4.634 4.740 0.001 0.000 0.182 42 N C 1.717 177.361 175.510 0.224 0.000 1.076 42 N CA 1.245 54.418 53.050 0.205 0.000 0.908 42 N CB 0.300 38.863 38.487 0.126 0.000 0.967 42 N HN 0.325 nan 8.380 nan 0.000 0.449 43 V N -2.597 117.362 119.914 0.075 0.000 3.048 43 V HA 0.381 4.501 4.120 0.001 0.000 0.241 43 V C 0.918 176.944 176.094 -0.112 0.000 1.129 43 V CA 0.360 62.692 62.300 0.052 0.000 1.128 43 V CB -0.091 31.748 31.823 0.027 0.000 0.849 43 V HN 0.133 nan 8.190 nan 0.000 0.475 44 M N 2.231 121.670 119.600 -0.269 0.000 3.568 44 M HA 0.682 5.162 4.480 0.001 0.000 0.386 44 M C 0.097 176.011 176.300 -0.644 0.000 1.765 44 M CA -0.137 54.902 55.300 -0.435 0.000 0.568 44 M CB 0.173 32.667 32.600 -0.175 0.000 1.428 44 M HN 0.378 nan 8.290 nan 0.000 0.493 45 G N 0.547 108.785 108.800 -0.935 0.000 2.539 45 G HA2 0.516 4.477 3.960 0.001 0.000 0.258 45 G HA3 0.516 4.477 3.960 0.001 0.000 0.258 45 G C -0.994 173.554 174.900 -0.587 0.000 1.202 45 G CA -0.157 44.628 45.100 -0.525 0.000 0.851 45 G HN 0.641 nan 8.290 nan 0.000 0.556 46 H N 0.045 119.179 119.070 0.106 0.000 2.894 46 H HA 0.339 4.895 4.556 0.000 0.000 0.367 46 H C -0.306 175.147 175.328 0.208 0.000 1.144 46 H CA -0.821 55.303 56.048 0.126 0.000 1.180 46 H CB 2.314 32.093 29.762 0.027 0.000 1.758 46 H HN 0.692 nan 8.280 nan 0.000 0.541 47 N N 1.659 120.579 118.700 0.367 0.000 2.701 47 N HA 0.496 5.236 4.740 0.001 0.000 0.290 47 N C -1.256 174.458 175.510 0.340 0.000 1.338 47 N CA -0.947 52.282 53.050 0.300 0.000 0.799 47 N CB 1.902 40.532 38.487 0.239 0.000 1.491 47 N HN 0.546 nan 8.380 nan 0.000 0.540 48 L N 0.152 121.506 121.223 0.218 0.000 2.406 48 L HA 0.661 5.002 4.340 0.001 0.000 0.272 48 L C -1.647 175.215 176.870 -0.014 0.000 0.980 48 L CA -0.755 54.172 54.840 0.146 0.000 0.831 48 L CB 1.406 43.468 42.059 0.006 0.000 1.253 48 L HN 0.395 nan 8.230 nan 0.000 0.406 49 V N 5.786 125.584 119.914 -0.195 0.000 2.555 49 V HA 0.516 4.636 4.120 0.001 0.000 0.302 49 V C -0.079 175.901 176.094 -0.191 0.000 1.038 49 V CA -0.464 61.631 62.300 -0.342 0.000 0.887 49 V CB 1.938 33.223 31.823 -0.898 0.000 0.991 49 V HN 0.572 nan 8.190 nan 0.000 0.434 50 I N 4.175 124.707 120.570 -0.064 0.000 2.406 50 I HA 0.699 4.870 4.170 0.001 0.000 0.290 50 I C 0.128 176.328 176.117 0.139 0.000 0.999 50 I CA 0.131 61.459 61.300 0.047 0.000 1.124 50 I CB 1.935 39.835 38.000 -0.167 0.000 1.289 50 I HN 0.863 nan 8.210 nan 0.000 0.441 51 S N 4.266 120.147 115.700 0.301 0.000 2.688 51 S HA 0.531 5.001 4.470 0.001 0.000 0.275 51 S C -0.860 173.952 174.600 0.353 0.000 1.175 51 S CA -1.231 57.157 58.200 0.314 0.000 0.818 51 S CB 1.304 64.696 63.200 0.319 0.000 1.157 51 S HN 0.439 nan 8.310 nan 0.000 0.482 52 K N 0.950 121.474 120.400 0.207 0.000 2.485 52 K HA 0.083 4.403 4.320 0.001 0.000 0.277 52 K C 1.143 177.720 176.600 -0.038 0.000 0.990 52 K CA 0.158 56.398 56.287 -0.078 0.000 0.994 52 K CB 0.280 32.698 32.500 -0.137 0.000 0.906 52 K HN 0.762 nan 8.250 nan 0.000 0.488 53 E N 2.175 122.317 120.200 -0.097 0.000 2.085 53 E HA -0.263 4.087 4.350 0.001 0.000 0.194 53 E C 1.664 178.204 176.600 -0.099 0.000 0.994 53 E CA 1.561 57.916 56.400 -0.075 0.000 0.801 53 E CB 0.043 29.694 29.700 -0.081 0.000 0.743 53 E HN 0.723 nan 8.360 nan 0.000 0.453 54 A N 0.673 123.434 122.820 -0.099 0.000 2.070 54 A HA -0.170 4.150 4.320 0.001 0.000 0.220 54 A C 1.465 178.996 177.584 -0.089 0.000 1.159 54 A CA 1.600 53.583 52.037 -0.089 0.000 0.656 54 A CB -0.102 18.851 19.000 -0.078 0.000 0.800 54 A HN 0.202 nan 8.150 nan 0.000 0.453 55 D N -1.019 119.335 120.400 -0.076 0.000 2.350 55 D HA 0.101 4.742 4.640 0.001 0.000 0.213 55 D C 1.840 178.066 176.300 -0.123 0.000 1.031 55 D CA 0.224 54.191 54.000 -0.055 0.000 0.861 55 D CB -0.077 40.730 40.800 0.012 0.000 0.926 55 D HN 0.470 nan 8.370 nan 0.000 0.520 56 M N 0.117 119.561 119.600 -0.260 0.000 2.065 56 M HA -0.231 4.250 4.480 0.001 0.000 0.259 56 M C 2.251 178.134 176.300 -0.696 0.000 1.071 56 M CA 1.573 56.430 55.300 -0.739 0.000 1.109 56 M CB -0.293 31.837 32.600 -0.783 0.000 1.313 56 M HN -0.103 nan 8.290 nan 0.000 0.408 57 Q N 0.332 119.901 119.800 -0.386 0.000 2.119 57 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 57 Q C -0.841 175.078 176.000 -0.135 0.000 0.972 57 Q CA 1.769 57.429 55.803 -0.239 0.000 0.847 57 Q CB -1.191 27.453 28.738 -0.157 0.000 0.903 57 Q HN 0.231 nan 8.270 nan 0.000 0.433 58 P HA -0.115 nan 4.420 nan 0.000 0.216 58 P C 0.829 178.127 177.300 -0.004 0.000 1.153 58 P CA 1.221 64.295 63.100 -0.043 0.000 0.848 58 P CB -0.043 31.636 31.700 -0.034 0.000 0.787 59 I N -0.686 119.894 120.570 0.017 0.000 2.179 59 I HA -0.258 3.913 4.170 0.001 0.000 0.242 59 I C 2.335 178.545 176.117 0.155 0.000 1.088 59 I CA 1.453 62.826 61.300 0.123 0.000 1.357 59 I CB -0.859 37.315 38.000 0.289 0.000 1.051 59 I HN -0.090 nan 8.210 nan 0.000 0.409 60 A N 0.490 123.393 122.820 0.137 0.000 1.883 60 A HA -0.243 4.077 4.320 0.001 0.000 0.217 60 A C 2.391 180.015 177.584 0.067 0.000 1.186 60 A CA 2.683 54.813 52.037 0.155 0.000 0.624 60 A CB -1.226 17.815 19.000 0.069 0.000 0.822 60 A HN 0.394 nan 8.150 nan 0.000 0.444 61 T N 0.007 114.574 114.554 0.021 0.000 2.746 61 T HA -0.122 4.228 4.350 0.001 0.000 0.267 61 T C 1.454 176.166 174.700 0.021 0.000 1.039 61 T CA 1.583 63.687 62.100 0.008 0.000 1.142 61 T CB -0.395 68.468 68.868 -0.008 0.000 0.866 61 T HN 0.447 nan 8.240 nan 0.000 0.444 62 D N 0.643 121.063 120.400 0.032 0.000 2.224 62 D HA 0.035 4.675 4.640 0.001 0.000 0.205 62 D C 2.284 178.612 176.300 0.047 0.000 0.965 62 D CA 0.717 54.737 54.000 0.033 0.000 0.852 62 D CB -0.554 40.265 40.800 0.031 0.000 0.947 62 D HN 0.480 nan 8.370 nan 0.000 0.494 63 G N 0.402 109.246 108.800 0.073 0.000 2.484 63 G HA2 -0.126 3.834 3.960 0.001 0.000 0.218 63 G HA3 -0.126 3.834 3.960 0.001 0.000 0.218 63 G C 1.749 176.739 174.900 0.150 0.000 1.130 63 G CA -0.043 45.121 45.100 0.107 0.000 0.784 63 G HN 0.239 nan 8.290 nan 0.000 0.543 64 L N 1.477 122.748 121.223 0.080 0.000 2.021 64 L HA -0.196 4.145 4.340 0.001 0.000 0.215 64 L C 2.981 179.915 176.870 0.107 0.000 1.074 64 L CA 1.865 56.734 54.840 0.049 0.000 0.760 64 L CB -0.296 41.759 42.059 -0.007 0.000 0.889 64 L HN 0.379 nan 8.230 nan 0.000 0.433 65 S N -1.365 114.375 115.700 0.066 0.000 2.548 65 S HA 0.190 4.660 4.470 0.001 0.000 0.215 65 S C 1.815 176.425 174.600 0.017 0.000 0.976 65 S CA 0.303 58.526 58.200 0.038 0.000 0.908 65 S CB 0.283 63.493 63.200 0.016 0.000 0.781 65 S HN 0.335 nan 8.310 nan 0.000 0.519 66 A N 1.688 124.520 122.820 0.019 0.000 2.067 66 A HA 0.528 4.848 4.320 0.001 0.000 0.217 66 A C 1.491 178.984 177.584 -0.151 0.000 1.156 66 A CA 0.621 52.631 52.037 -0.046 0.000 0.683 66 A CB -1.137 17.840 19.000 -0.038 0.000 0.808 66 A HN 1.368 nan 8.150 nan 0.000 0.455 67 G N -1.379 107.284 108.800 -0.227 0.000 2.829 67 G HA2 -0.192 3.769 3.960 0.001 0.000 0.628 67 G HA3 -0.192 3.769 3.960 0.001 0.000 0.628 67 G C 0.541 174.828 174.900 -1.021 0.000 1.412 67 G CA -0.144 44.652 45.100 -0.507 0.000 0.864 67 G HN 0.737 nan 8.290 nan 0.000 0.544 68 I N -0.134 119.865 120.570 -0.953 0.000 2.676 68 I HA -0.035 4.135 4.170 0.001 0.000 0.259 68 I C 1.864 177.773 176.117 -0.346 0.000 1.194 68 I CA 1.553 62.393 61.300 -0.767 0.000 1.473 68 I CB -0.067 37.768 38.000 -0.274 0.000 1.096 68 I HN 0.530 nan 8.210 nan 0.000 0.443 69 D N 0.997 121.241 120.400 -0.260 0.000 2.269 69 D HA -0.094 4.547 4.640 0.001 0.000 0.208 69 D C 1.277 177.507 176.300 -0.116 0.000 0.963 69 D CA 0.966 54.884 54.000 -0.137 0.000 0.864 69 D CB 0.030 40.770 40.800 -0.101 0.000 0.936 69 D HN 0.343 nan 8.370 nan 0.000 0.505 70 K N 0.812 121.111 120.400 -0.169 0.000 2.498 70 K HA 0.064 4.385 4.320 0.001 0.000 0.207 70 K C -0.119 176.413 176.600 -0.113 0.000 1.033 70 K CA -0.090 56.131 56.287 -0.111 0.000 1.138 70 K CB 0.852 33.291 32.500 -0.101 0.000 0.860 70 K HN -0.137 nan 8.250 nan 0.000 0.490 71 Q N -0.841 118.886 119.800 -0.122 0.000 2.480 71 Q HA -0.235 4.105 4.340 0.001 0.000 0.265 71 Q C -0.794 175.214 176.000 0.014 0.000 1.072 71 Q CA 0.768 56.556 55.803 -0.025 0.000 1.018 71 Q CB -2.901 25.882 28.738 0.075 0.000 1.433 71 Q HN 0.544 nan 8.270 nan 0.000 0.513 72 Y N -2.449 117.824 120.300 -0.045 0.000 3.108 72 Y HA -0.172 4.378 4.550 -0.000 0.000 0.208 72 Y C -0.086 175.776 175.900 -0.063 0.000 1.245 72 Y CA 0.705 58.765 58.100 -0.067 0.000 1.171 72 Y CB -0.903 37.508 38.460 -0.081 0.000 1.331 72 Y HN 0.305 nan 8.280 nan 0.000 0.534 73 L N 0.398 121.617 121.223 -0.007 0.000 2.438 73 L HA 0.346 4.686 4.340 0.001 0.000 0.270 73 L C 0.101 176.945 176.870 -0.045 0.000 0.972 73 L CA -1.677 53.133 54.840 -0.050 0.000 0.831 73 L CB 1.812 43.738 42.059 -0.221 0.000 1.273 73 L HN 0.218 nan 8.230 nan 0.000 0.405 74 K N 2.004 122.398 120.400 -0.010 0.000 2.466 74 K HA -0.059 4.261 4.320 0.001 0.000 0.278 74 K C -0.077 176.513 176.600 -0.018 0.000 1.048 74 K CA 0.037 56.319 56.287 -0.007 0.000 1.088 74 K CB 0.264 32.770 32.500 0.010 0.000 0.884 74 K HN 0.577 nan 8.250 nan 0.000 0.478 75 D N 3.880 124.271 120.400 -0.016 0.000 2.570 75 D HA 0.037 4.678 4.640 0.001 0.000 0.243 75 D C 0.804 177.107 176.300 0.005 0.000 1.171 75 D CA 2.037 56.033 54.000 -0.008 0.000 0.879 75 D CB 0.056 40.853 40.800 -0.004 0.000 1.143 75 D HN 0.792 nan 8.370 nan 0.000 0.511 76 G N 3.705 112.514 108.800 0.014 0.000 2.176 76 G HA2 -0.279 3.681 3.960 0.001 0.000 0.252 76 G HA3 -0.279 3.681 3.960 0.001 0.000 0.252 76 G C 0.049 174.964 174.900 0.026 0.000 1.024 76 G CA 0.005 45.120 45.100 0.026 0.000 0.755 76 G HN 0.728 nan 8.290 nan 0.000 0.507 77 D N 0.363 120.775 120.400 0.020 0.000 2.363 77 D HA 0.482 5.123 4.640 0.001 0.000 0.263 77 D C 1.492 177.817 176.300 0.042 0.000 1.258 77 D CA 0.562 54.578 54.000 0.028 0.000 0.907 77 D CB 0.785 41.600 40.800 0.025 0.000 1.107 77 D HN 0.425 nan 8.370 nan 0.000 0.495 78 A N 4.993 127.839 122.820 0.044 0.000 2.168 78 A HA -0.093 4.228 4.320 0.001 0.000 0.215 78 A C 1.998 179.619 177.584 0.062 0.000 1.152 78 A CA 0.594 52.661 52.037 0.050 0.000 0.716 78 A CB -0.016 19.009 19.000 0.043 0.000 0.794 78 A HN 0.606 nan 8.150 nan 0.000 0.465 79 R N -0.658 119.881 120.500 0.066 0.000 2.235 79 R HA 0.049 4.389 4.340 0.001 0.000 0.213 79 R C -0.163 176.203 176.300 0.109 0.000 1.059 79 R CA 0.307 56.457 56.100 0.084 0.000 0.997 79 R CB -0.157 30.190 30.300 0.078 0.000 0.884 79 R HN 0.305 nan 8.270 nan 0.000 0.462 80 V N 2.240 122.211 119.914 0.095 0.000 2.427 80 V HA -0.017 4.104 4.120 0.001 0.000 0.268 80 V C 1.454 177.589 176.094 0.069 0.000 1.046 80 V CA 0.010 62.366 62.300 0.093 0.000 0.970 80 V CB 1.158 33.022 31.823 0.067 0.000 1.001 80 V HN 0.141 nan 8.190 nan 0.000 0.476 81 I N 3.572 124.165 120.570 0.038 0.000 2.277 81 I HA 0.173 4.344 4.170 0.001 0.000 0.243 81 I C 1.043 177.081 176.117 -0.133 0.000 1.094 81 I CA 1.319 62.593 61.300 -0.043 0.000 1.393 81 I CB -0.485 37.444 38.000 -0.118 0.000 1.078 81 I HN 0.742 nan 8.210 nan 0.000 0.417 82 A N -0.320 122.395 122.820 -0.175 0.000 2.599 82 A HA 0.620 4.941 4.320 0.001 0.000 0.294 82 A C -1.168 176.384 177.584 -0.053 0.000 1.055 82 A CA -0.491 51.441 52.037 -0.174 0.000 0.683 82 A CB 1.070 19.786 19.000 -0.474 0.000 1.278 82 A HN 0.550 nan 8.150 nan 0.000 0.412 83 H N -1.280 117.728 119.070 -0.103 0.000 3.046 83 H HA 0.804 5.361 4.556 0.000 0.000 0.361 83 H C -0.276 175.035 175.328 -0.028 0.000 1.235 83 H CA -0.044 55.957 56.048 -0.077 0.000 1.146 83 H CB 1.223 30.946 29.762 -0.064 0.000 1.859 83 H HN 0.951 nan 8.280 nan 0.000 0.548 84 T N -0.478 114.098 114.554 0.037 0.000 2.897 84 T HA 0.428 4.779 4.350 0.001 0.000 0.278 84 T C 0.089 174.889 174.700 0.168 0.000 0.981 84 T CA -1.205 60.902 62.100 0.011 0.000 0.973 84 T CB 1.051 69.956 68.868 0.063 0.000 1.092 84 T HN 0.679 nan 8.240 nan 0.000 0.543 85 K N 0.302 120.766 120.400 0.107 0.000 2.230 85 K HA 0.365 4.686 4.320 0.001 0.000 0.253 85 K C -0.358 176.350 176.600 0.179 0.000 1.008 85 K CA -0.671 55.707 56.287 0.152 0.000 0.910 85 K CB 0.339 32.894 32.500 0.091 0.000 0.994 85 K HN 0.351 nan 8.250 nan 0.000 0.495 86 V N 3.737 123.762 119.914 0.185 0.000 2.470 86 V HA 0.114 4.234 4.120 0.001 0.000 0.276 86 V C 0.281 176.474 176.094 0.164 0.000 1.040 86 V CA -0.065 62.366 62.300 0.218 0.000 1.008 86 V CB -0.398 31.590 31.823 0.275 0.000 0.990 86 V HN 0.529 nan 8.190 nan 0.000 0.477 87 I N 2.434 123.110 120.570 0.177 0.000 2.693 87 I HA 0.991 5.162 4.170 0.001 0.000 0.303 87 I C 0.430 176.593 176.117 0.076 0.000 1.025 87 I CA -0.576 60.797 61.300 0.123 0.000 1.086 87 I CB 2.110 40.194 38.000 0.141 0.000 1.268 87 I HN 0.557 nan 8.210 nan 0.000 0.440 88 G N 2.194 110.950 108.800 -0.073 0.000 2.705 88 G HA2 0.668 4.629 3.960 0.001 0.000 0.299 88 G HA3 0.668 4.629 3.960 0.001 0.000 0.299 88 G C -0.499 174.043 174.900 -0.595 0.000 1.315 88 G CA -0.784 44.108 45.100 -0.346 0.000 1.045 88 G HN 1.038 nan 8.290 nan 0.000 0.517 89 A N -1.420 120.870 122.820 -0.883 0.000 2.567 89 A HA 0.487 4.807 4.320 0.001 0.000 0.240 89 A C 1.599 179.067 177.584 -0.194 0.000 1.053 89 A CA 1.527 53.240 52.037 -0.540 0.000 0.755 89 A CB -0.505 18.319 19.000 -0.294 0.000 0.978 89 A HN 2.578 nan 8.150 nan 0.000 0.507 90 G N 1.763 110.522 108.800 -0.067 0.000 2.258 90 G HA2 -0.200 3.761 3.960 0.001 0.000 0.233 90 G HA3 -0.200 3.761 3.960 0.001 0.000 0.233 90 G C 0.109 175.007 174.900 -0.004 0.000 1.006 90 G CA 0.469 45.555 45.100 -0.023 0.000 0.620 90 G HN 0.874 nan 8.290 nan 0.000 0.511 91 E N 0.370 120.565 120.200 -0.008 0.000 2.280 91 E HA 0.714 5.065 4.350 0.001 0.000 0.264 91 E C -0.133 176.501 176.600 0.055 0.000 1.064 91 E CA -0.375 56.035 56.400 0.018 0.000 0.900 91 E CB 1.040 30.746 29.700 0.009 0.000 1.123 91 E HN 0.306 nan 8.360 nan 0.000 0.418 92 K N 0.514 120.943 120.400 0.048 0.000 2.477 92 K HA 0.463 4.783 4.320 0.001 0.000 0.255 92 K C -1.529 175.097 176.600 0.045 0.000 0.952 92 K CA -0.739 55.581 56.287 0.055 0.000 0.826 92 K CB 2.048 34.569 32.500 0.036 0.000 1.331 92 K HN 0.346 nan 8.250 nan 0.000 0.437 93 D N -0.067 120.361 120.400 0.046 0.000 2.609 93 D HA 0.470 5.110 4.640 0.001 0.000 0.239 93 D C -1.695 174.613 176.300 0.013 0.000 1.229 93 D CA -0.269 53.748 54.000 0.028 0.000 0.808 93 D CB 1.878 42.702 40.800 0.040 0.000 1.448 93 D HN 0.465 nan 8.370 nan 0.000 0.433 94 S N 0.277 115.974 115.700 -0.005 0.000 2.595 94 S HA 0.808 5.279 4.470 0.001 0.000 0.281 94 S C -1.538 173.051 174.600 -0.018 0.000 1.117 94 S CA -0.780 57.411 58.200 -0.015 0.000 0.873 94 S CB 1.754 64.936 63.200 -0.030 0.000 1.108 94 S HN 0.542 nan 8.310 nan 0.000 0.477 95 V N 1.213 121.128 119.914 0.002 0.000 2.760 95 V HA 0.751 4.872 4.120 0.001 0.000 0.309 95 V C -1.176 174.994 176.094 0.125 0.000 1.077 95 V CA -0.035 62.279 62.300 0.024 0.000 0.910 95 V CB 2.159 33.969 31.823 -0.022 0.000 1.008 95 V HN 1.154 nan 8.190 nan 0.000 0.424 96 T N 7.748 122.375 114.554 0.122 0.000 2.807 96 T HA 0.787 5.138 4.350 0.001 0.000 0.279 96 T C -0.933 173.898 174.700 0.218 0.000 0.993 96 T CA -0.135 62.035 62.100 0.116 0.000 0.970 96 T CB 0.991 69.856 68.868 -0.006 0.000 0.950 96 T HN 0.741 nan 8.240 nan 0.000 0.441 97 F N -0.568 119.392 119.950 0.017 0.000 2.643 97 F HA 0.600 5.127 4.527 0.000 0.000 0.314 97 F C -0.824 174.991 175.800 0.026 0.000 1.096 97 F CA -1.609 56.401 58.000 0.016 0.000 0.953 97 F CB 0.795 39.804 39.000 0.014 0.000 1.345 97 F HN 0.264 nan 8.300 nan 0.000 0.468 98 D N 1.930 122.343 120.400 0.022 0.000 2.371 98 D HA 0.132 4.773 4.640 0.001 0.000 0.256 98 D C 1.252 177.493 176.300 -0.098 0.000 1.193 98 D CA 0.055 54.016 54.000 -0.066 0.000 0.881 98 D CB 2.334 43.144 40.800 0.016 0.000 1.143 98 D HN 0.483 nan 8.370 nan 0.000 0.473 99 V N 2.695 122.478 119.914 -0.219 0.000 2.867 99 V HA -0.243 3.877 4.120 0.001 0.000 0.260 99 V C 2.329 178.391 176.094 -0.053 0.000 1.099 99 V CA 1.754 63.953 62.300 -0.168 0.000 1.122 99 V CB -0.638 31.083 31.823 -0.170 0.000 0.708 99 V HN 0.568 nan 8.190 nan 0.000 0.490 100 S N -0.220 115.464 115.700 -0.028 0.000 2.469 100 S HA -0.150 4.320 4.470 0.001 0.000 0.238 100 S C 1.750 176.364 174.600 0.024 0.000 0.998 100 S CA 0.830 59.030 58.200 0.000 0.000 0.957 100 S CB -0.345 62.858 63.200 0.004 0.000 0.764 100 S HN 0.641 nan 8.310 nan 0.000 0.514 101 K N 0.840 121.269 120.400 0.048 0.000 2.217 101 K HA 0.148 4.468 4.320 0.001 0.000 0.202 101 K C 0.176 176.779 176.600 0.005 0.000 1.051 101 K CA 0.414 56.735 56.287 0.058 0.000 0.952 101 K CB -0.276 32.288 32.500 0.107 0.000 0.736 101 K HN 0.435 nan 8.250 nan 0.000 0.453 102 L N 2.361 123.535 121.223 -0.081 0.000 2.385 102 L HA 0.167 4.508 4.340 0.001 0.000 0.285 102 L C 0.076 176.968 176.870 0.036 0.000 1.125 102 L CA -0.715 53.968 54.840 -0.262 0.000 0.890 102 L CB 0.434 42.246 42.059 -0.412 0.000 1.251 102 L HN 0.001 nan 8.230 nan 0.000 0.445 103 A N 3.470 126.425 122.820 0.225 0.000 2.484 103 A HA 0.515 4.835 4.320 0.001 0.000 0.268 103 A C 0.823 178.535 177.584 0.214 0.000 1.114 103 A CA -0.233 51.920 52.037 0.194 0.000 0.780 103 A CB 0.243 19.352 19.000 0.182 0.000 1.061 103 A HN 0.798 nan 8.150 nan 0.000 0.505 104 A N 2.241 125.136 122.820 0.125 0.000 2.483 104 A HA 0.497 4.817 4.320 0.001 0.000 0.238 104 A C 1.619 179.252 177.584 0.082 0.000 1.070 104 A CA 0.687 52.785 52.037 0.101 0.000 0.770 104 A CB -0.344 18.692 19.000 0.059 0.000 1.008 104 A HN 2.712 nan 8.150 nan 0.000 0.497 105 G N 0.218 109.058 108.800 0.066 0.000 2.176 105 G HA2 -0.162 3.799 3.960 0.001 0.000 0.253 105 G HA3 -0.162 3.799 3.960 0.001 0.000 0.253 105 G C 0.038 174.945 174.900 0.011 0.000 0.979 105 G CA 0.686 45.807 45.100 0.034 0.000 0.641 105 G HN 1.014 nan 8.290 nan 0.000 0.530 106 E N 0.320 120.535 120.200 0.026 0.000 2.221 106 E HA 0.710 5.060 4.350 0.001 0.000 0.268 106 E C -0.078 176.427 176.600 -0.158 0.000 0.933 106 E CA -0.758 55.572 56.400 -0.116 0.000 0.809 106 E CB 0.788 30.355 29.700 -0.220 0.000 1.190 106 E HN 0.230 nan 8.360 nan 0.000 0.406 107 K N 2.461 122.688 120.400 -0.288 0.000 2.213 107 K HA 0.357 4.678 4.320 0.001 0.000 0.270 107 K C -1.112 175.266 176.600 -0.371 0.000 1.002 107 K CA -0.523 55.646 56.287 -0.196 0.000 0.868 107 K CB 0.949 33.380 32.500 -0.116 0.000 1.093 107 K HN 0.424 nan 8.250 nan 0.000 0.454 108 Y N -0.129 120.189 120.300 0.030 0.000 2.509 108 Y HA 0.577 5.127 4.550 0.001 0.000 0.341 108 Y C 0.736 176.675 175.900 0.064 0.000 1.038 108 Y CA -0.678 57.451 58.100 0.049 0.000 1.089 108 Y CB 2.398 40.892 38.460 0.056 0.000 1.241 108 Y HN 0.688 nan 8.280 nan 0.000 0.468 109 G N 0.895 109.840 108.800 0.242 0.000 2.730 109 G HA2 0.659 4.619 3.960 0.001 0.000 0.289 109 G HA3 0.659 4.619 3.960 0.001 0.000 0.289 109 G C -1.897 173.195 174.900 0.320 0.000 1.341 109 G CA -0.851 44.357 45.100 0.181 0.000 0.932 109 G HN 0.515 nan 8.290 nan 0.000 0.481 110 F N -0.866 119.193 119.950 0.182 0.000 2.593 110 F HA 0.912 5.439 4.527 0.000 0.000 0.320 110 F C -0.973 175.044 175.800 0.362 0.000 1.060 110 F CA -1.974 56.134 58.000 0.180 0.000 0.940 110 F CB 1.974 40.947 39.000 -0.044 0.000 1.268 110 F HN 0.643 nan 8.300 nan 0.000 0.475 111 F N -0.061 120.055 119.950 0.278 0.000 2.741 111 F HA 0.625 5.153 4.527 0.001 0.000 0.313 111 F C -1.671 174.408 175.800 0.466 0.000 1.153 111 F CA -2.030 56.154 58.000 0.308 0.000 0.931 111 F CB 0.572 39.654 39.000 0.138 0.000 1.335 111 F HN 0.888 nan 8.300 nan 0.000 0.460 112 C N 1.788 121.418 119.300 0.550 0.000 2.319 112 C HA 0.664 5.124 4.460 0.001 0.000 0.335 112 C C 1.310 176.519 174.990 0.365 0.000 1.274 112 C CA 0.444 59.675 59.018 0.354 0.000 1.806 112 C CB 0.450 28.346 27.740 0.260 0.000 2.329 112 C HN 1.039 nan 8.230 nan 0.000 0.524 113 S N 4.190 120.023 115.700 0.222 0.000 2.556 113 S HA 0.155 4.625 4.470 0.001 0.000 0.216 113 S C 0.185 174.823 174.600 0.063 0.000 0.970 113 S CA -0.288 58.056 58.200 0.241 0.000 0.912 113 S CB -0.356 62.963 63.200 0.199 0.000 0.790 113 S HN 0.780 nan 8.310 nan 0.000 0.504 114 F N 4.290 124.145 119.950 -0.159 0.000 2.608 114 F HA 0.306 4.834 4.527 0.002 0.000 0.380 114 F C -2.439 173.002 175.800 -0.598 0.000 1.083 114 F CA -2.060 55.588 58.000 -0.587 0.000 1.266 114 F CB 0.106 38.688 39.000 -0.697 0.000 1.076 114 F HN 0.037 nan 8.300 nan 0.000 0.574 115 P HA 0.081 nan 4.420 nan 0.000 0.258 115 P C 0.492 177.761 177.300 -0.053 0.000 1.172 115 P CA 1.774 64.615 63.100 -0.432 0.000 0.762 115 P CB 0.143 31.509 31.700 -0.557 0.000 0.764 116 G N 2.522 111.347 108.800 0.042 0.000 2.241 116 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 116 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 116 G C 1.107 176.157 174.900 0.249 0.000 0.998 116 G CA 0.129 45.312 45.100 0.138 0.000 0.621 116 G HN 0.659 nan 8.290 nan 0.000 0.519 117 H N -0.209 118.927 119.070 0.110 0.000 2.462 117 H HA 0.215 4.771 4.556 -0.000 0.000 0.292 117 H C 2.636 178.003 175.328 0.066 0.000 1.049 117 H CA 0.738 56.843 56.048 0.096 0.000 1.334 117 H CB 0.299 30.151 29.762 0.151 0.000 1.404 117 H HN 0.480 nan 8.280 nan 0.000 0.544 118 I N 1.484 122.188 120.570 0.222 0.000 2.423 118 I HA -0.277 3.894 4.170 0.001 0.000 0.254 118 I C 2.464 178.621 176.117 0.066 0.000 1.151 118 I CA 1.223 62.621 61.300 0.164 0.000 1.421 118 I CB -0.039 38.029 38.000 0.113 0.000 1.079 118 I HN 0.210 nan 8.210 nan 0.000 0.431 119 S N 0.222 115.949 115.700 0.045 0.000 2.442 119 S HA -0.141 4.330 4.470 0.001 0.000 0.236 119 S C 1.733 176.328 174.600 -0.007 0.000 1.007 119 S CA 1.030 59.235 58.200 0.007 0.000 0.965 119 S CB -0.096 63.108 63.200 0.007 0.000 0.773 119 S HN 0.451 nan 8.310 nan 0.000 0.504 120 M N -0.116 119.477 119.600 -0.012 0.000 2.538 120 M HA 0.426 4.906 4.480 0.001 0.000 0.259 120 M C 0.345 176.623 176.300 -0.037 0.000 1.217 120 M CA 0.577 55.853 55.300 -0.040 0.000 1.131 120 M CB -0.267 32.284 32.600 -0.082 0.000 1.382 120 M HN 0.322 nan 8.290 nan 0.000 0.520 121 M N 2.741 122.328 119.600 -0.022 0.000 2.628 121 M HA 0.285 4.765 4.480 0.001 0.000 0.327 121 M C -0.565 175.868 176.300 0.222 0.000 1.223 121 M CA -0.066 55.229 55.300 -0.008 0.000 1.221 121 M CB 0.085 32.498 32.600 -0.313 0.000 1.202 121 M HN 0.031 nan 8.290 nan 0.000 0.473 122 K N 0.143 120.615 120.400 0.120 0.000 2.556 122 K HA 0.945 5.265 4.320 0.001 0.000 0.274 122 K C -0.863 175.494 176.600 -0.404 0.000 0.966 122 K CA -1.073 55.163 56.287 -0.086 0.000 0.865 122 K CB 2.237 34.708 32.500 -0.049 0.000 1.444 122 K HN 0.389 nan 8.250 nan 0.000 0.433 123 G N 0.089 108.310 108.800 -0.965 0.000 2.706 123 G HA2 0.600 4.561 3.960 0.001 0.000 0.307 123 G HA3 0.600 4.561 3.960 0.001 0.000 0.307 123 G C -1.340 173.236 174.900 -0.540 0.000 1.307 123 G CA -0.528 44.079 45.100 -0.822 0.000 0.790 123 G HN 0.813 nan 8.290 nan 0.000 0.503 124 T N -2.136 112.357 114.554 -0.102 0.000 2.918 124 T HA 0.697 5.047 4.350 0.001 0.000 0.286 124 T C -0.299 174.580 174.700 0.297 0.000 1.026 124 T CA -0.436 61.717 62.100 0.089 0.000 1.031 124 T CB 1.592 70.498 68.868 0.063 0.000 1.046 124 T HN 1.722 nan 8.240 nan 0.000 0.479 125 V N 0.196 120.264 119.914 0.257 0.000 2.513 125 V HA 0.821 4.941 4.120 0.001 0.000 0.299 125 V C -0.765 175.400 176.094 0.118 0.000 1.035 125 V CA -0.267 62.144 62.300 0.185 0.000 0.889 125 V CB 1.546 33.459 31.823 0.151 0.000 0.988 125 V HN 1.094 nan 8.190 nan 0.000 0.440 126 T N 7.474 122.056 114.554 0.047 0.000 2.847 126 T HA 0.535 4.886 4.350 0.001 0.000 0.291 126 T C -0.754 173.935 174.700 -0.019 0.000 0.998 126 T CA -0.206 61.914 62.100 0.033 0.000 0.967 126 T CB 1.117 70.005 68.868 0.033 0.000 0.954 126 T HN 0.704 nan 8.240 nan 0.000 0.441 127 L N 5.198 126.419 121.223 -0.003 0.000 2.290 127 L HA 0.570 4.910 4.340 0.001 0.000 0.284 127 L C 0.098 176.957 176.870 -0.018 0.000 1.078 127 L CA 0.241 55.060 54.840 -0.035 0.000 0.815 127 L CB 0.206 42.258 42.059 -0.012 0.000 1.162 127 L HN 0.681 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.381 120.400 -0.032 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 128 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543