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 3in0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL QKGTLTLK 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 0.000 177.539 177.584 -0.076 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 E N 0.330 120.479 120.200 -0.085 0.000 2.166 2 E HA 0.396 4.752 4.350 0.011 0.000 0.279 2 E C -0.221 176.313 176.600 -0.111 0.000 1.095 2 E CA 0.317 56.677 56.400 -0.068 0.000 0.888 2 E CB -0.312 29.351 29.700 -0.061 0.000 1.041 2 E HN 1.171 nan 8.360 nan 0.000 0.414 3 c N 3.551 122.124 118.600 -0.046 0.000 4.268 3 c HA -0.169 4.408 4.570 0.011 0.000 0.299 3 c C 0.124 173.860 174.090 -0.590 0.000 1.429 3 c CA 0.996 57.285 56.329 -0.067 0.000 2.018 3 c CB -3.325 39.144 42.510 -0.067 0.000 1.277 3 c HN 0.780 nan 8.230 nan 0.000 0.767 4 S N -2.234 113.085 115.700 -0.635 0.000 2.535 4 S HA 0.736 5.213 4.470 0.011 0.000 0.272 4 S C -1.229 173.043 174.600 -0.547 0.000 1.149 4 S CA -0.412 57.297 58.200 -0.817 0.000 0.888 4 S CB 2.043 64.963 63.200 -0.467 0.000 1.110 4 S HN 1.263 nan 8.310 nan 0.000 0.463 5 V N 2.117 121.685 119.914 -0.578 0.000 2.623 5 V HA 0.561 4.688 4.120 0.011 0.000 0.304 5 V C -1.942 173.962 176.094 -0.316 0.000 1.054 5 V CA -0.624 61.495 62.300 -0.301 0.000 0.882 5 V CB 1.823 33.571 31.823 -0.125 0.000 1.002 5 V HN 1.085 nan 8.190 nan 0.000 0.424 6 D N 6.763 127.031 120.400 -0.219 0.000 2.198 6 D HA 0.585 5.232 4.640 0.011 0.000 0.245 6 D C -0.245 175.951 176.300 -0.173 0.000 1.079 6 D CA -0.120 53.768 54.000 -0.188 0.000 0.854 6 D CB 2.229 42.955 40.800 -0.123 0.000 1.148 6 D HN 0.531 nan 8.370 nan 0.000 0.456 7 I N 0.541 121.001 120.570 -0.183 0.000 2.647 7 I HA 0.234 4.411 4.170 0.011 0.000 0.295 7 I C -1.350 174.741 176.117 -0.044 0.000 1.078 7 I CA -0.837 60.366 61.300 -0.161 0.000 1.048 7 I CB 1.841 39.637 38.000 -0.341 0.000 1.239 7 I HN 0.287 nan 8.210 nan 0.000 0.421 8 Q N 4.767 124.592 119.800 0.041 0.000 2.290 8 Q HA 0.522 4.868 4.340 0.011 0.000 0.259 8 Q C -0.447 175.704 176.000 0.252 0.000 0.941 8 Q CA -0.690 55.184 55.803 0.119 0.000 0.912 8 Q CB 2.097 30.897 28.738 0.103 0.000 1.244 8 Q HN 0.808 nan 8.270 nan 0.000 0.441 9 G N 2.444 111.383 108.800 0.231 0.000 2.502 9 G HA2 0.392 4.358 3.960 0.011 0.000 0.311 9 G HA3 0.392 4.358 3.960 0.011 0.000 0.311 9 G C -0.580 174.371 174.900 0.085 0.000 1.270 9 G CA -0.406 44.824 45.100 0.217 0.000 0.948 9 G HN 0.668 nan 8.290 nan 0.000 0.487 10 N N 0.770 119.532 118.700 0.104 0.000 3.178 10 N HA 0.302 5.048 4.740 0.011 0.000 0.352 10 N C 0.507 176.088 175.510 0.119 0.000 1.423 10 N CA -0.641 52.458 53.050 0.081 0.000 0.698 10 N CB 0.365 38.911 38.487 0.098 0.000 1.400 10 N HN 0.097 nan 8.380 nan 0.000 0.586 11 D N -1.080 119.394 120.400 0.123 0.000 2.144 11 D HA -0.071 4.576 4.640 0.011 0.000 0.199 11 D C 0.458 176.790 176.300 0.054 0.000 0.984 11 D CA 1.483 55.542 54.000 0.098 0.000 0.834 11 D CB -0.045 40.803 40.800 0.079 0.000 0.955 11 D HN 0.459 nan 8.370 nan 0.000 0.465 12 Q N -0.601 119.222 119.800 0.039 0.000 2.211 12 Q HA 0.336 4.682 4.340 0.011 0.000 0.231 12 Q C 0.139 176.109 176.000 -0.049 0.000 0.865 12 Q CA -0.214 55.586 55.803 -0.005 0.000 0.997 12 Q CB -0.028 28.705 28.738 -0.008 0.000 1.101 12 Q HN 0.156 nan 8.270 nan 0.000 0.468 13 M N 0.288 119.884 119.600 -0.007 0.000 2.353 13 M HA -0.312 4.174 4.480 0.011 0.000 0.202 13 M C -1.485 174.621 176.300 -0.323 0.000 0.434 13 M CA 0.592 55.798 55.300 -0.158 0.000 0.477 13 M CB -0.769 31.638 32.600 -0.322 0.000 1.592 13 M HN 0.367 nan 8.290 nan 0.000 0.895 14 Q N -0.328 119.311 119.800 -0.268 0.000 2.495 14 Q HA 0.830 5.177 4.340 0.011 0.000 0.287 14 Q C -1.206 174.692 176.000 -0.170 0.000 1.078 14 Q CA -1.151 54.502 55.803 -0.250 0.000 0.793 14 Q CB 1.355 30.050 28.738 -0.070 0.000 1.459 14 Q HN 0.241 nan 8.270 nan 0.000 0.422 15 F N 2.200 122.127 119.950 -0.037 0.000 2.482 15 F HA 0.258 4.790 4.527 0.008 0.000 0.331 15 F C 0.692 176.534 175.800 0.070 0.000 1.115 15 F CA -1.941 56.084 58.000 0.042 0.000 0.955 15 F CB 1.606 40.702 39.000 0.160 0.000 1.136 15 F HN 0.739 nan 8.300 nan 0.000 0.452 16 N N 0.683 119.534 118.700 0.251 0.000 2.551 16 N HA -0.068 4.679 4.740 0.011 0.000 0.199 16 N C -0.054 175.536 175.510 0.133 0.000 1.277 16 N CA 0.404 53.542 53.050 0.146 0.000 0.870 16 N CB 0.080 38.622 38.487 0.091 0.000 1.028 16 N HN 0.574 nan 8.380 nan 0.000 0.452 17 T N -0.927 113.747 114.554 0.201 0.000 2.886 17 T HA 0.291 4.647 4.350 0.011 0.000 0.330 17 T C -0.553 174.372 174.700 0.375 0.000 1.488 17 T CA -0.640 61.581 62.100 0.203 0.000 1.054 17 T CB 0.597 69.526 68.868 0.103 0.000 1.348 17 T HN 0.371 nan 8.240 nan 0.000 0.489 18 N N 1.591 120.492 118.700 0.335 0.000 2.166 18 N HA 0.525 5.272 4.740 0.011 0.000 0.213 18 N C -0.084 175.683 175.510 0.427 0.000 1.222 18 N CA -0.374 52.897 53.050 0.368 0.000 0.900 18 N CB 1.051 39.649 38.487 0.184 0.000 1.055 18 N HN 0.667 nan 8.380 nan 0.000 0.515 19 A N 0.944 123.998 122.820 0.391 0.000 2.408 19 A HA 0.596 4.923 4.320 0.011 0.000 0.295 19 A C -1.249 176.480 177.584 0.242 0.000 1.040 19 A CA -0.598 51.652 52.037 0.356 0.000 0.707 19 A CB 1.040 20.157 19.000 0.197 0.000 1.235 19 A HN 0.231 nan 8.150 nan 0.000 0.418 20 I N 1.324 122.042 120.570 0.247 0.000 2.412 20 I HA 0.475 4.651 4.170 0.011 0.000 0.296 20 I C 0.027 176.165 176.117 0.035 0.000 0.987 20 I CA -0.339 60.987 61.300 0.043 0.000 1.180 20 I CB 2.375 40.320 38.000 -0.091 0.000 1.340 20 I HN 0.555 nan 8.210 nan 0.000 0.455 21 T N 5.442 119.979 114.554 -0.029 0.000 2.815 21 T HA 0.432 4.789 4.350 0.011 0.000 0.289 21 T C -0.582 174.016 174.700 -0.170 0.000 1.000 21 T CA -0.334 61.735 62.100 -0.052 0.000 0.958 21 T CB 1.166 70.034 68.868 -0.000 0.000 0.944 21 T HN 0.164 nan 8.240 nan 0.000 0.442 22 V N 4.524 124.291 119.914 -0.245 0.000 2.394 22 V HA 0.321 4.448 4.120 0.011 0.000 0.282 22 V C 0.360 176.375 176.094 -0.132 0.000 1.031 22 V CA -0.986 61.084 62.300 -0.383 0.000 0.881 22 V CB 1.642 33.161 31.823 -0.508 0.000 0.982 22 V HN 0.779 nan 8.190 nan 0.000 0.451 23 D N 3.847 124.212 120.400 -0.058 0.000 2.383 23 D HA 0.062 4.709 4.640 0.011 0.000 0.252 23 D C 0.943 177.238 176.300 -0.008 0.000 1.166 23 D CA 0.150 54.145 54.000 -0.007 0.000 0.879 23 D CB 1.089 41.903 40.800 0.024 0.000 1.164 23 D HN 0.475 nan 8.370 nan 0.000 0.462 24 K N 1.647 122.047 120.400 0.000 0.000 2.504 24 K HA -0.032 4.295 4.320 0.011 0.000 0.195 24 K C 1.690 178.295 176.600 0.008 0.000 1.036 24 K CA 0.216 56.508 56.287 0.008 0.000 0.984 24 K CB 0.311 32.821 32.500 0.017 0.000 0.788 24 K HN 0.283 nan 8.250 nan 0.000 0.488 25 S N 0.659 116.364 115.700 0.007 0.000 2.368 25 S HA -0.084 4.393 4.470 0.011 0.000 0.224 25 S C 0.871 175.472 174.600 0.003 0.000 1.029 25 S CA 0.423 58.626 58.200 0.005 0.000 0.988 25 S CB -0.105 63.098 63.200 0.004 0.000 0.838 25 S HN 0.352 nan 8.310 nan 0.000 0.462 26 c N 3.495 122.100 118.600 0.008 0.000 2.551 26 c HA 0.068 4.645 4.570 0.011 0.000 0.400 26 c C 1.691 175.776 174.090 -0.008 0.000 1.460 26 c CA -0.236 56.097 56.329 0.007 0.000 1.447 26 c CB -1.012 41.529 42.510 0.052 0.000 2.401 26 c HN 0.397 nan 8.230 nan 0.000 0.623 27 K N 1.329 121.718 120.400 -0.019 0.000 2.211 27 K HA -0.037 4.289 4.320 0.011 0.000 0.203 27 K C 0.779 177.354 176.600 -0.042 0.000 1.050 27 K CA 1.296 57.570 56.287 -0.021 0.000 0.945 27 K CB -0.003 32.486 32.500 -0.019 0.000 0.732 27 K HN 0.703 nan 8.250 nan 0.000 0.451 28 Q N -1.482 118.276 119.800 -0.070 0.000 2.372 28 Q HA 0.486 4.832 4.340 0.011 0.000 0.273 28 Q C -1.751 174.141 176.000 -0.180 0.000 1.078 28 Q CA -0.581 55.141 55.803 -0.135 0.000 0.806 28 Q CB 1.818 30.483 28.738 -0.121 0.000 1.332 28 Q HN 0.032 nan 8.270 nan 0.000 0.435 29 F N 0.550 120.136 119.950 -0.606 0.000 2.529 29 F HA 0.649 5.182 4.527 0.010 0.000 0.320 29 F C -0.823 174.555 175.800 -0.704 0.000 1.118 29 F CA -0.255 57.332 58.000 -0.689 0.000 0.915 29 F CB 1.918 40.407 39.000 -0.852 0.000 1.161 29 F HN 0.379 nan 8.300 nan 0.000 0.445 30 T N 5.158 119.108 114.554 -1.007 0.000 2.855 30 T HA 0.576 4.933 4.350 0.011 0.000 0.281 30 T C -1.184 173.050 174.700 -0.777 0.000 1.007 30 T CA -0.534 61.166 62.100 -0.666 0.000 1.009 30 T CB 1.710 70.300 68.868 -0.463 0.000 0.983 30 T HN 0.329 nan 8.240 nan 0.000 0.455 31 V N 5.093 124.709 119.914 -0.496 0.000 2.326 31 V HA 0.349 4.475 4.120 0.011 0.000 0.281 31 V C -0.339 175.514 176.094 -0.401 0.000 1.015 31 V CA -0.999 60.951 62.300 -0.584 0.000 0.823 31 V CB 1.115 32.352 31.823 -0.978 0.000 1.009 31 V HN 0.801 nan 8.190 nan 0.000 0.436 32 N N 5.639 124.132 118.700 -0.345 0.000 2.426 32 N HA 0.450 5.197 4.740 0.011 0.000 0.257 32 N C -0.805 174.597 175.510 -0.180 0.000 1.002 32 N CA -0.402 52.519 53.050 -0.214 0.000 0.942 32 N CB 2.770 41.153 38.487 -0.173 0.000 1.112 32 N HN 0.469 nan 8.380 nan 0.000 0.499 33 L N 1.896 123.057 121.223 -0.102 0.000 2.329 33 L HA 0.515 4.862 4.340 0.011 0.000 0.279 33 L C -0.197 176.700 176.870 0.046 0.000 1.014 33 L CA -0.299 54.523 54.840 -0.030 0.000 0.814 33 L CB 1.549 43.629 42.059 0.035 0.000 1.257 33 L HN 0.566 nan 8.230 nan 0.000 0.424 34 S N 2.360 118.106 115.700 0.076 0.000 2.548 34 S HA 0.487 4.964 4.470 0.011 0.000 0.286 34 S C -1.063 173.649 174.600 0.186 0.000 1.098 34 S CA -0.705 57.566 58.200 0.118 0.000 0.930 34 S CB 1.397 64.642 63.200 0.074 0.000 1.070 34 S HN 0.775 nan 8.310 nan 0.000 0.480 35 H N 3.214 122.354 119.070 0.117 0.000 2.683 35 H HA 0.533 5.095 4.556 0.010 0.000 0.270 35 H C -2.700 172.685 175.328 0.096 0.000 1.201 35 H CA -1.879 54.251 56.048 0.136 0.000 1.277 35 H CB 1.083 30.920 29.762 0.124 0.000 1.400 35 H HN 0.526 nan 8.280 nan 0.000 0.504 36 P HA 0.261 nan 4.420 nan 0.000 0.279 36 P C 0.413 177.863 177.300 0.251 0.000 1.282 36 P CA 0.307 63.536 63.100 0.215 0.000 0.788 36 P CB 0.928 32.712 31.700 0.140 0.000 1.139 37 G N 0.456 109.341 108.800 0.142 0.000 2.749 37 G HA2 -0.212 3.755 3.960 0.011 0.000 0.242 37 G HA3 -0.212 3.755 3.960 0.011 0.000 0.242 37 G C -0.814 174.135 174.900 0.081 0.000 1.364 37 G CA -0.219 44.947 45.100 0.109 0.000 0.888 37 G HN 0.791 nan 8.290 nan 0.000 0.566 38 N N -0.765 117.968 118.700 0.054 0.000 2.443 38 N HA 0.862 5.608 4.740 0.011 0.000 0.293 38 N C -0.172 175.342 175.510 0.007 0.000 1.159 38 N CA -0.464 52.591 53.050 0.007 0.000 0.904 38 N CB 1.760 40.250 38.487 0.005 0.000 1.214 38 N HN 0.953 nan 8.380 nan 0.000 0.513 39 L N -0.989 120.204 121.223 -0.050 0.000 5.602 39 L HA 0.027 4.373 4.340 0.011 0.000 0.233 39 L C -2.880 173.913 176.870 -0.128 0.000 1.128 39 L CA -1.094 53.717 54.840 -0.048 0.000 0.716 39 L CB 0.493 42.563 42.059 0.018 0.000 1.411 39 L HN 0.427 nan 8.230 nan 0.000 0.183 40 P HA 0.081 nan 4.420 nan 0.000 0.273 40 P C 0.030 177.308 177.300 -0.036 0.000 1.250 40 P CA -0.530 62.530 63.100 -0.066 0.000 0.793 40 P CB 0.447 32.134 31.700 -0.022 0.000 1.011 41 K N 1.842 122.238 120.400 -0.007 0.000 2.362 41 K HA -0.154 4.173 4.320 0.011 0.000 0.200 41 K C 0.743 177.394 176.600 0.085 0.000 1.046 41 K CA 1.752 58.077 56.287 0.064 0.000 0.952 41 K CB -0.695 31.857 32.500 0.086 0.000 0.753 41 K HN 0.373 nan 8.250 nan 0.000 0.466 42 N N 0.968 119.705 118.700 0.061 0.000 2.446 42 N HA -0.075 4.672 4.740 0.011 0.000 0.179 42 N C 1.401 176.953 175.510 0.070 0.000 1.054 42 N CA 0.849 53.945 53.050 0.076 0.000 0.905 42 N CB -0.029 38.487 38.487 0.048 0.000 0.973 42 N HN 0.125 nan 8.380 nan 0.000 0.448 43 V N -1.058 118.887 119.914 0.052 0.000 3.212 43 V HA 0.315 4.442 4.120 0.011 0.000 0.244 43 V C 0.688 176.819 176.094 0.062 0.000 1.151 43 V CA 0.636 62.966 62.300 0.049 0.000 1.119 43 V CB -0.203 31.638 31.823 0.031 0.000 0.838 43 V HN 0.310 nan 8.190 nan 0.000 0.470 44 M N 1.079 120.714 119.600 0.059 0.000 4.816 44 M HA 0.523 5.009 4.480 0.011 0.000 0.560 44 M C -0.021 176.266 176.300 -0.022 0.000 2.256 44 M CA -0.082 55.236 55.300 0.031 0.000 0.410 44 M CB 0.471 33.067 32.600 -0.007 0.000 1.476 44 M HN 0.160 nan 8.290 nan 0.000 0.613 45 G N 0.965 109.796 108.800 0.053 0.000 2.406 45 G HA2 0.478 4.444 3.960 0.011 0.000 0.251 45 G HA3 0.478 4.444 3.960 0.011 0.000 0.251 45 G C -0.903 174.057 174.900 0.100 0.000 1.271 45 G CA -0.024 45.145 45.100 0.114 0.000 0.859 45 G HN 0.602 nan 8.290 nan 0.000 0.540 46 H N 0.623 119.861 119.070 0.280 0.000 2.679 46 H HA 0.480 5.042 4.556 0.010 0.000 0.367 46 H C 0.094 175.593 175.328 0.285 0.000 1.162 46 H CA -0.830 55.364 56.048 0.244 0.000 1.181 46 H CB 2.388 32.233 29.762 0.139 0.000 1.693 46 H HN 0.712 nan 8.280 nan 0.000 0.538 47 N N 0.088 119.072 118.700 0.473 0.000 3.157 47 N HA 0.219 4.966 4.740 0.011 0.000 0.291 47 N C -1.691 174.123 175.510 0.506 0.000 1.515 47 N CA -0.962 52.333 53.050 0.407 0.000 0.807 47 N CB 1.643 40.306 38.487 0.294 0.000 1.672 47 N HN 0.591 nan 8.380 nan 0.000 0.592 48 W N 0.577 121.987 121.300 0.183 0.000 2.554 48 W HA 0.689 5.355 4.660 0.010 0.000 0.324 48 W C -1.933 174.580 176.519 -0.011 0.000 1.018 48 W CA -0.520 56.875 57.345 0.084 0.000 1.243 48 W CB 1.173 30.608 29.460 -0.042 0.000 1.345 48 W HN 0.372 nan 8.180 nan 0.000 0.441 49 V N 7.862 127.313 119.914 -0.771 0.000 2.525 49 V HA 0.445 4.572 4.120 0.011 0.000 0.299 49 V C -0.774 174.458 176.094 -1.436 0.000 1.034 49 V CA -0.982 60.771 62.300 -0.912 0.000 0.863 49 V CB 1.125 32.483 31.823 -0.776 0.000 0.999 49 V HN 0.477 nan 8.190 nan 0.000 0.423 50 L N 4.967 125.508 121.223 -1.136 0.000 2.322 50 L HA 0.992 5.339 4.340 0.011 0.000 0.279 50 L C 0.113 176.729 176.870 -0.423 0.000 1.036 50 L CA 0.777 55.098 54.840 -0.865 0.000 0.807 50 L CB 1.825 43.366 42.059 -0.863 0.000 1.226 50 L HN 1.030 nan 8.230 nan 0.000 0.433 51 S N 0.072 115.689 115.700 -0.139 0.000 2.663 51 S HA 0.384 4.860 4.470 0.011 0.000 0.264 51 S C -0.577 174.186 174.600 0.271 0.000 1.112 51 S CA -0.486 57.748 58.200 0.057 0.000 0.823 51 S CB 0.022 63.283 63.200 0.101 0.000 1.111 51 S HN 0.960 nan 8.310 nan 0.000 0.476 52 T N -0.805 113.925 114.554 0.293 0.000 2.903 52 T HA 0.520 4.877 4.350 0.011 0.000 0.314 52 T C 1.663 176.440 174.700 0.128 0.000 1.078 52 T CA -0.098 62.141 62.100 0.232 0.000 1.114 52 T CB 0.410 69.353 68.868 0.125 0.000 0.987 52 T HN 1.554 nan 8.240 nan 0.000 0.548 53 A N 2.547 125.397 122.820 0.050 0.000 1.940 53 A HA 0.087 4.414 4.320 0.011 0.000 0.219 53 A C 2.689 180.260 177.584 -0.022 0.000 1.176 53 A CA 2.029 54.066 52.037 -0.000 0.000 0.631 53 A CB -1.549 17.431 19.000 -0.033 0.000 0.814 53 A HN 1.323 nan 8.150 nan 0.000 0.446 54 A N 0.262 123.075 122.820 -0.011 0.000 1.873 54 A HA -0.227 4.100 4.320 0.011 0.000 0.218 54 A C 1.655 179.233 177.584 -0.010 0.000 1.193 54 A CA 1.847 53.875 52.037 -0.014 0.000 0.629 54 A CB -0.534 18.463 19.000 -0.005 0.000 0.826 54 A HN 0.574 nan 8.150 nan 0.000 0.447 55 D N -0.844 119.568 120.400 0.019 0.000 2.339 55 D HA 0.034 4.680 4.640 0.011 0.000 0.217 55 D C 1.713 178.018 176.300 0.009 0.000 1.050 55 D CA 0.761 54.772 54.000 0.019 0.000 0.856 55 D CB -0.111 40.717 40.800 0.047 0.000 0.922 55 D HN 0.675 nan 8.370 nan 0.000 0.518 56 M N 0.389 119.980 119.600 -0.014 0.000 2.255 56 M HA -0.264 4.222 4.480 0.011 0.000 0.259 56 M C 1.818 177.896 176.300 -0.370 0.000 1.071 56 M CA 1.574 56.770 55.300 -0.172 0.000 1.074 56 M CB 0.149 32.549 32.600 -0.335 0.000 1.384 56 M HN -0.235 nan 8.290 nan 0.000 0.415 57 Q N 0.042 119.708 119.800 -0.222 0.000 2.204 57 Q HA 0.188 4.535 4.340 0.011 0.000 0.198 57 Q C 2.131 178.066 176.000 -0.108 0.000 0.946 57 Q CA 1.751 57.433 55.803 -0.202 0.000 0.859 57 Q CB -0.457 28.189 28.738 -0.154 0.000 0.946 57 Q HN 0.692 nan 8.270 nan 0.000 0.474 58 G N -0.467 108.298 108.800 -0.058 0.000 2.650 58 G HA2 -0.033 3.934 3.960 0.011 0.000 0.214 58 G HA3 -0.033 3.934 3.960 0.011 0.000 0.214 58 G C 1.342 176.244 174.900 0.004 0.000 1.136 58 G CA 0.425 45.511 45.100 -0.024 0.000 0.789 58 G HN 0.231 nan 8.290 nan 0.000 0.536 59 V N 0.058 119.987 119.914 0.025 0.000 2.591 59 V HA -0.073 4.053 4.120 0.011 0.000 0.249 59 V C 2.802 178.958 176.094 0.102 0.000 1.053 59 V CA 0.989 63.341 62.300 0.087 0.000 1.068 59 V CB 0.400 32.343 31.823 0.198 0.000 0.689 59 V HN 0.251 nan 8.190 nan 0.000 0.462 60 V N -0.323 119.623 119.914 0.053 0.000 2.407 60 V HA -0.162 3.965 4.120 0.011 0.000 0.245 60 V C 2.491 178.593 176.094 0.013 0.000 1.041 60 V CA 2.412 64.732 62.300 0.034 0.000 1.040 60 V CB -0.361 31.407 31.823 -0.090 0.000 0.671 60 V HN 0.600 nan 8.190 nan 0.000 0.455 61 T N -0.863 113.686 114.554 -0.008 0.000 2.942 61 T HA -0.131 4.226 4.350 0.011 0.000 0.265 61 T C 1.384 176.095 174.700 0.018 0.000 1.062 61 T CA 1.386 63.484 62.100 -0.003 0.000 1.139 61 T CB -0.266 68.592 68.868 -0.018 0.000 0.883 61 T HN 0.429 nan 8.240 nan 0.000 0.468 62 D N 0.350 120.763 120.400 0.021 0.000 2.363 62 D HA 0.134 4.781 4.640 0.011 0.000 0.220 62 D C 1.955 178.278 176.300 0.038 0.000 0.994 62 D CA 0.477 54.491 54.000 0.024 0.000 0.890 62 D CB -0.009 40.801 40.800 0.018 0.000 0.906 62 D HN 0.434 nan 8.370 nan 0.000 0.530 63 G N 0.553 109.391 108.800 0.063 0.000 2.692 63 G HA2 -0.067 3.900 3.960 0.011 0.000 0.209 63 G HA3 -0.067 3.900 3.960 0.011 0.000 0.209 63 G C 1.488 176.504 174.900 0.194 0.000 1.166 63 G CA 0.133 45.296 45.100 0.105 0.000 0.844 63 G HN 0.238 nan 8.290 nan 0.000 0.596 64 M N 0.574 120.275 119.600 0.168 0.000 2.539 64 M HA 0.264 4.751 4.480 0.011 0.000 0.261 64 M C 1.754 178.171 176.300 0.195 0.000 1.069 64 M CA 1.538 56.956 55.300 0.198 0.000 1.081 64 M CB -0.181 32.427 32.600 0.013 0.000 1.412 64 M HN 0.167 nan 8.290 nan 0.000 0.482 65 A N 0.241 123.129 122.820 0.114 0.000 2.610 65 A HA 0.449 4.775 4.320 0.011 0.000 0.286 65 A C 1.093 178.701 177.584 0.039 0.000 1.306 65 A CA -0.244 51.834 52.037 0.067 0.000 0.942 65 A CB -0.148 18.875 19.000 0.037 0.000 1.112 65 A HN 0.540 nan 8.150 nan 0.000 0.527 66 S N -1.225 114.498 115.700 0.038 0.000 2.628 66 S HA 0.495 4.972 4.470 0.011 0.000 0.246 66 S C 0.971 175.476 174.600 -0.157 0.000 1.062 66 S CA 0.257 58.434 58.200 -0.037 0.000 1.028 66 S CB 0.200 63.386 63.200 -0.024 0.000 0.985 66 S HN 1.860 nan 8.310 nan 0.000 0.551 67 G N 2.154 110.789 108.800 -0.276 0.000 2.846 67 G HA2 -0.138 3.829 3.960 0.011 0.000 0.660 67 G HA3 -0.138 3.829 3.960 0.011 0.000 0.660 67 G C 0.207 174.449 174.900 -1.097 0.000 1.464 67 G CA -0.223 44.496 45.100 -0.636 0.000 0.891 67 G HN 0.433 nan 8.290 nan 0.000 0.552 68 L N 0.684 121.278 121.223 -1.048 0.000 2.021 68 L HA -0.100 4.247 4.340 0.011 0.000 0.215 68 L C 2.727 179.401 176.870 -0.326 0.000 1.074 68 L CA 3.318 57.780 54.840 -0.631 0.000 0.760 68 L CB -0.747 41.197 42.059 -0.191 0.000 0.889 68 L HN 0.801 nan 8.230 nan 0.000 0.433 69 D N -1.449 118.809 120.400 -0.236 0.000 2.219 69 D HA -0.213 4.434 4.640 0.011 0.000 0.205 69 D C 1.653 177.877 176.300 -0.127 0.000 0.970 69 D CA 0.698 54.619 54.000 -0.132 0.000 0.851 69 D CB -0.282 40.462 40.800 -0.093 0.000 0.943 69 D HN 0.226 nan 8.370 nan 0.000 0.488 70 K N 0.450 120.738 120.400 -0.186 0.000 2.458 70 K HA 0.015 4.341 4.320 0.011 0.000 0.194 70 K C -0.512 176.020 176.600 -0.113 0.000 1.024 70 K CA -0.132 56.077 56.287 -0.132 0.000 1.108 70 K CB -0.314 32.108 32.500 -0.129 0.000 0.846 70 K HN -0.128 nan 8.250 nan 0.000 0.518 71 D N -1.239 119.085 120.400 -0.127 0.000 2.870 71 D HA -0.238 4.409 4.640 0.011 0.000 0.228 71 D C -0.924 175.414 176.300 0.063 0.000 1.147 71 D CA 0.584 54.577 54.000 -0.013 0.000 0.757 71 D CB -1.532 39.287 40.800 0.031 0.000 1.091 71 D HN 0.287 nan 8.370 nan 0.000 0.429 72 Y N -2.425 117.863 120.300 -0.022 0.000 3.396 72 Y HA -0.278 4.279 4.550 0.012 0.000 0.214 72 Y C 0.424 176.302 175.900 -0.037 0.000 1.203 72 Y CA 0.673 58.756 58.100 -0.028 0.000 1.401 72 Y CB -1.221 37.218 38.460 -0.035 0.000 1.409 72 Y HN 0.356 nan 8.280 nan 0.000 0.594 73 L N -0.081 121.153 121.223 0.018 0.000 2.370 73 L HA 0.391 4.737 4.340 0.011 0.000 0.266 73 L C 0.213 177.057 176.870 -0.044 0.000 1.002 73 L CA -1.234 53.584 54.840 -0.038 0.000 0.818 73 L CB 2.116 44.070 42.059 -0.176 0.000 1.325 73 L HN -0.035 nan 8.230 nan 0.000 0.418 74 K N 3.609 123.991 120.400 -0.029 0.000 2.349 74 K HA 0.267 4.594 4.320 0.011 0.000 0.289 74 K C -2.300 174.280 176.600 -0.033 0.000 1.064 74 K CA -1.517 54.757 56.287 -0.022 0.000 0.947 74 K CB 0.896 33.394 32.500 -0.004 0.000 1.007 74 K HN 0.175 nan 8.250 nan 0.000 0.478 75 P HA -0.150 nan 4.420 nan 0.000 0.261 75 P C -0.585 176.714 177.300 -0.001 0.000 1.165 75 P CA 0.768 63.858 63.100 -0.015 0.000 0.759 75 P CB 0.318 32.012 31.700 -0.009 0.000 0.772 76 D N -0.448 119.961 120.400 0.013 0.000 2.978 76 D HA -0.191 4.455 4.640 0.011 0.000 0.205 76 D C 0.117 176.432 176.300 0.024 0.000 1.093 76 D CA 0.962 54.978 54.000 0.028 0.000 1.006 76 D CB -0.767 40.047 40.800 0.022 0.000 1.116 76 D HN 0.516 nan 8.370 nan 0.000 0.419 77 D N 0.595 121.002 120.400 0.011 0.000 2.819 77 D HA -0.072 4.574 4.640 0.011 0.000 0.236 77 D C 1.171 177.486 176.300 0.025 0.000 1.181 77 D CA 1.133 55.140 54.000 0.012 0.000 0.855 77 D CB 0.607 41.405 40.800 -0.003 0.000 1.146 77 D HN 0.249 nan 8.370 nan 0.000 0.540 78 S N 4.341 120.056 115.700 0.025 0.000 2.428 78 S HA -0.125 4.351 4.470 0.011 0.000 0.230 78 S C 1.818 176.436 174.600 0.030 0.000 1.014 78 S CA 0.400 58.617 58.200 0.028 0.000 0.957 78 S CB 0.116 63.331 63.200 0.026 0.000 0.784 78 S HN 0.509 nan 8.310 nan 0.000 0.499 79 R N 1.010 121.528 120.500 0.031 0.000 2.120 79 R HA 0.055 4.402 4.340 0.011 0.000 0.234 79 R C 0.154 176.473 176.300 0.031 0.000 1.123 79 R CA 0.595 56.718 56.100 0.039 0.000 0.975 79 R CB -0.463 29.865 30.300 0.047 0.000 0.866 79 R HN 0.267 nan 8.270 nan 0.000 0.446 80 V N 1.597 121.523 119.914 0.020 0.000 2.572 80 V HA -0.026 4.101 4.120 0.011 0.000 0.291 80 V C 1.353 177.433 176.094 -0.024 0.000 1.039 80 V CA 0.412 62.706 62.300 -0.010 0.000 1.055 80 V CB 1.232 33.062 31.823 0.012 0.000 0.969 80 V HN 0.179 nan 8.190 nan 0.000 0.482 81 I N 2.976 123.481 120.570 -0.108 0.000 2.867 81 I HA 0.368 4.545 4.170 0.011 0.000 0.265 81 I C 0.970 177.001 176.117 -0.144 0.000 1.162 81 I CA 1.101 62.317 61.300 -0.140 0.000 1.471 81 I CB 0.135 37.980 38.000 -0.259 0.000 1.123 81 I HN 0.732 nan 8.210 nan 0.000 0.440 82 A N -0.035 122.671 122.820 -0.190 0.000 2.608 82 A HA 0.735 5.061 4.320 0.011 0.000 0.292 82 A C -1.584 176.006 177.584 0.009 0.000 1.066 82 A CA -0.452 51.526 52.037 -0.100 0.000 0.676 82 A CB 0.857 19.763 19.000 -0.156 0.000 1.277 82 A HN 0.434 nan 8.150 nan 0.000 0.413 83 H N -1.656 117.461 119.070 0.079 0.000 3.129 83 H HA 0.633 5.196 4.556 0.011 0.000 0.342 83 H C -0.114 175.319 175.328 0.174 0.000 1.092 83 H CA -0.119 55.987 56.048 0.098 0.000 1.310 83 H CB 0.184 29.942 29.762 -0.007 0.000 1.932 83 H HN 0.941 nan 8.280 nan 0.000 0.507 84 T N 0.031 114.793 114.554 0.347 0.000 2.715 84 T HA 0.277 4.633 4.350 0.011 0.000 0.320 84 T C 0.372 175.258 174.700 0.310 0.000 1.046 84 T CA -0.872 61.379 62.100 0.251 0.000 0.983 84 T CB 0.612 69.628 68.868 0.246 0.000 1.183 84 T HN 0.630 nan 8.240 nan 0.000 0.522 85 K N -0.420 120.113 120.400 0.223 0.000 2.098 85 K HA 0.428 4.754 4.320 0.011 0.000 0.244 85 K C -0.393 176.334 176.600 0.211 0.000 1.014 85 K CA -0.845 55.567 56.287 0.208 0.000 0.917 85 K CB 0.537 33.124 32.500 0.144 0.000 1.072 85 K HN 0.361 nan 8.250 nan 0.000 0.477 86 L N 2.422 123.754 121.223 0.183 0.000 2.360 86 L HA 0.224 4.570 4.340 0.011 0.000 0.276 86 L C -0.550 176.431 176.870 0.185 0.000 1.121 86 L CA 0.241 55.199 54.840 0.196 0.000 0.845 86 L CB 0.074 42.237 42.059 0.174 0.000 1.143 86 L HN 0.410 nan 8.230 nan 0.000 0.452 87 I N 2.033 122.744 120.570 0.235 0.000 2.465 87 I HA 0.798 4.974 4.170 0.011 0.000 0.291 87 I C 0.436 176.708 176.117 0.259 0.000 1.014 87 I CA -0.557 60.876 61.300 0.222 0.000 1.093 87 I CB 1.646 39.792 38.000 0.242 0.000 1.267 87 I HN 0.562 nan 8.210 nan 0.000 0.431 88 G N 2.962 111.810 108.800 0.080 0.000 2.580 88 G HA2 0.430 4.397 3.960 0.011 0.000 0.278 88 G HA3 0.430 4.397 3.960 0.011 0.000 0.278 88 G C 0.006 174.622 174.900 -0.472 0.000 1.212 88 G CA -0.279 44.743 45.100 -0.129 0.000 0.939 88 G HN 0.992 nan 8.290 nan 0.000 0.513 89 S N -0.695 114.489 115.700 -0.860 0.000 2.558 89 S HA 0.381 4.857 4.470 0.011 0.000 0.287 89 S C 1.626 176.090 174.600 -0.227 0.000 1.321 89 S CA 0.926 58.669 58.200 -0.762 0.000 1.048 89 S CB 0.528 63.485 63.200 -0.404 0.000 0.844 89 S HN 2.535 nan 8.310 nan 0.000 0.512 90 G N 2.442 111.208 108.800 -0.056 0.000 4.039 90 G HA2 -0.301 3.666 3.960 0.011 0.000 0.220 90 G HA3 -0.301 3.666 3.960 0.011 0.000 0.220 90 G C 0.051 174.979 174.900 0.047 0.000 1.391 90 G CA 0.274 45.380 45.100 0.010 0.000 0.920 90 G HN 0.983 nan 8.290 nan 0.000 0.599 91 E N 1.492 121.709 120.200 0.029 0.000 2.598 91 E HA 0.269 4.626 4.350 0.011 0.000 0.273 91 E C 0.314 176.977 176.600 0.104 0.000 1.029 91 E CA 1.236 57.671 56.400 0.059 0.000 0.985 91 E CB 0.466 30.201 29.700 0.057 0.000 0.988 91 E HN 0.653 nan 8.360 nan 0.000 0.460 92 K N 1.269 121.717 120.400 0.081 0.000 2.477 92 K HA 0.362 4.688 4.320 0.011 0.000 0.255 92 K C -1.860 174.782 176.600 0.070 0.000 0.952 92 K CA -0.553 55.782 56.287 0.081 0.000 0.826 92 K CB 1.983 34.512 32.500 0.048 0.000 1.331 92 K HN 0.350 nan 8.250 nan 0.000 0.437 93 D N 0.615 121.057 120.400 0.070 0.000 2.934 93 D HA 0.422 5.069 4.640 0.011 0.000 0.230 93 D C -1.640 174.669 176.300 0.015 0.000 1.204 93 D CA -0.260 53.774 54.000 0.057 0.000 0.873 93 D CB 2.180 43.041 40.800 0.101 0.000 1.645 93 D HN 0.400 nan 8.370 nan 0.000 0.502 94 S N 1.254 116.946 115.700 -0.012 0.000 2.513 94 S HA 0.766 5.243 4.470 0.011 0.000 0.299 94 S C -1.417 173.155 174.600 -0.046 0.000 1.087 94 S CA -0.626 57.537 58.200 -0.061 0.000 1.012 94 S CB 1.727 64.876 63.200 -0.085 0.000 1.044 94 S HN 0.320 nan 8.310 nan 0.000 0.485 95 V N 2.842 122.716 119.914 -0.066 0.000 2.925 95 V HA 0.712 4.839 4.120 0.011 0.000 0.311 95 V C -0.916 175.168 176.094 -0.017 0.000 1.104 95 V CA -0.238 62.056 62.300 -0.009 0.000 0.954 95 V CB 2.626 34.495 31.823 0.077 0.000 1.022 95 V HN 0.913 nan 8.190 nan 0.000 0.427 96 T N 6.284 120.846 114.554 0.013 0.000 2.841 96 T HA 0.770 5.126 4.350 0.011 0.000 0.283 96 T C -1.063 173.709 174.700 0.120 0.000 1.000 96 T CA -0.136 61.940 62.100 -0.039 0.000 0.977 96 T CB 1.075 69.883 68.868 -0.100 0.000 0.979 96 T HN 0.620 nan 8.240 nan 0.000 0.446 97 F N -0.514 119.447 119.950 0.020 0.000 2.588 97 F HA 0.597 5.130 4.527 0.010 0.000 0.310 97 F C -0.394 175.429 175.800 0.039 0.000 1.082 97 F CA -1.569 56.453 58.000 0.037 0.000 0.929 97 F CB 0.712 39.756 39.000 0.073 0.000 1.254 97 F HN 0.264 nan 8.300 nan 0.000 0.455 98 D N 2.234 122.737 120.400 0.170 0.000 2.455 98 D HA 0.009 4.656 4.640 0.011 0.000 0.265 98 D C 1.236 177.615 176.300 0.131 0.000 1.284 98 D CA 0.487 54.544 54.000 0.095 0.000 0.944 98 D CB 1.215 42.067 40.800 0.087 0.000 1.121 98 D HN 0.520 nan 8.370 nan 0.000 0.525 99 V N 3.514 123.451 119.914 0.039 0.000 2.594 99 V HA -0.274 3.852 4.120 0.011 0.000 0.253 99 V C 2.514 178.651 176.094 0.072 0.000 1.069 99 V CA 1.954 64.290 62.300 0.061 0.000 1.082 99 V CB -0.525 31.296 31.823 -0.004 0.000 0.680 99 V HN 0.713 nan 8.190 nan 0.000 0.469 100 S N 1.061 116.794 115.700 0.056 0.000 2.407 100 S HA -0.284 4.192 4.470 0.011 0.000 0.235 100 S C 1.626 176.261 174.600 0.058 0.000 1.036 100 S CA 1.555 59.785 58.200 0.051 0.000 1.013 100 S CB -0.532 62.693 63.200 0.041 0.000 0.820 100 S HN 0.737 nan 8.310 nan 0.000 0.476 101 K N 1.030 121.468 120.400 0.064 0.000 2.632 101 K HA 0.203 4.529 4.320 0.011 0.000 0.196 101 K C 0.052 176.647 176.600 -0.008 0.000 1.023 101 K CA 0.195 56.506 56.287 0.040 0.000 1.098 101 K CB -0.365 32.157 32.500 0.036 0.000 0.862 101 K HN 0.463 nan 8.250 nan 0.000 0.504 102 L N 2.003 123.241 121.223 0.025 0.000 2.603 102 L HA 0.221 4.567 4.340 0.011 0.000 0.242 102 L C -0.213 176.794 176.870 0.228 0.000 1.169 102 L CA -0.522 54.335 54.840 0.028 0.000 1.029 102 L CB 0.442 42.518 42.059 0.027 0.000 1.361 102 L HN -0.001 nan 8.230 nan 0.000 0.439 103 K N 1.045 121.603 120.400 0.263 0.000 2.484 103 K HA -0.047 4.279 4.320 0.011 0.000 0.280 103 K C 0.359 177.057 176.600 0.163 0.000 1.013 103 K CA -0.054 56.343 56.287 0.185 0.000 1.029 103 K CB 0.502 33.094 32.500 0.154 0.000 0.902 103 K HN 0.149 nan 8.250 nan 0.000 0.481 104 E N 1.734 121.994 120.200 0.099 0.000 2.694 104 E HA -0.067 4.290 4.350 0.011 0.000 0.250 104 E C 0.888 177.509 176.600 0.034 0.000 0.963 104 E CA 1.797 58.235 56.400 0.063 0.000 0.949 104 E CB 0.090 29.817 29.700 0.044 0.000 0.911 104 E HN 0.714 nan 8.360 nan 0.000 0.500 105 G N 4.109 112.913 108.800 0.007 0.000 3.642 105 G HA2 -0.257 3.710 3.960 0.011 0.000 0.205 105 G HA3 -0.257 3.710 3.960 0.011 0.000 0.205 105 G C 0.378 175.219 174.900 -0.098 0.000 1.526 105 G CA -0.003 45.079 45.100 -0.031 0.000 1.097 105 G HN 0.577 nan 8.290 nan 0.000 0.596 106 E N 1.156 121.275 120.200 -0.136 0.000 2.428 106 E HA 0.390 4.746 4.350 0.011 0.000 0.257 106 E C 0.113 176.355 176.600 -0.597 0.000 1.197 106 E CA 0.164 56.400 56.400 -0.274 0.000 0.974 106 E CB 0.339 29.918 29.700 -0.202 0.000 0.976 106 E HN 0.475 nan 8.360 nan 0.000 0.463 107 Q N 0.801 120.250 119.800 -0.584 0.000 2.256 107 Q HA 0.316 4.662 4.340 0.011 0.000 0.257 107 Q C -1.566 174.052 176.000 -0.636 0.000 0.936 107 Q CA -0.482 55.011 55.803 -0.517 0.000 0.903 107 Q CB 1.038 29.648 28.738 -0.214 0.000 1.263 107 Q HN 0.310 nan 8.270 nan 0.000 0.440 108 Y N 1.028 121.356 120.300 0.046 0.000 2.499 108 Y HA 0.542 5.098 4.550 0.010 0.000 0.347 108 Y C -0.321 175.631 175.900 0.086 0.000 0.987 108 Y CA -1.102 57.032 58.100 0.056 0.000 1.044 108 Y CB 1.403 39.894 38.460 0.052 0.000 1.245 108 Y HN 0.396 nan 8.280 nan 0.000 0.461 109 M N 4.004 123.760 119.600 0.259 0.000 2.393 109 M HA 0.408 4.895 4.480 0.011 0.000 0.316 109 M C -1.037 175.394 176.300 0.218 0.000 1.087 109 M CA -1.296 54.127 55.300 0.204 0.000 0.937 109 M CB 1.259 33.953 32.600 0.157 0.000 1.668 109 M HN 0.647 nan 8.290 nan 0.000 0.438 110 F N 2.420 122.420 119.950 0.083 0.000 2.458 110 F HA 0.961 5.493 4.527 0.009 0.000 0.330 110 F C -1.052 174.770 175.800 0.037 0.000 1.082 110 F CA -1.127 56.711 58.000 -0.269 0.000 0.995 110 F CB 1.098 39.958 39.000 -0.233 0.000 1.170 110 F HN 0.527 nan 8.300 nan 0.000 0.478 111 F N 0.709 120.572 119.950 -0.145 0.000 2.807 111 F HA 0.561 5.094 4.527 0.010 0.000 0.316 111 F C -1.692 174.210 175.800 0.170 0.000 1.162 111 F CA -1.971 56.066 58.000 0.062 0.000 0.910 111 F CB 0.447 39.406 39.000 -0.069 0.000 1.314 111 F HN 0.848 nan 8.300 nan 0.000 0.454 112 C N 1.593 121.158 119.300 0.441 0.000 2.329 112 C HA 0.669 5.135 4.460 0.011 0.000 0.329 112 C C 1.290 176.453 174.990 0.289 0.000 1.275 112 C CA 0.663 59.878 59.018 0.328 0.000 1.726 112 C CB 0.560 28.401 27.740 0.168 0.000 2.291 112 C HN 1.098 nan 8.230 nan 0.000 0.514 113 T N 2.165 116.842 114.554 0.205 0.000 3.040 113 T HA 0.297 4.654 4.350 0.011 0.000 0.250 113 T C -2.029 172.607 174.700 -0.106 0.000 1.058 113 T CA -0.294 61.888 62.100 0.136 0.000 0.988 113 T CB -0.593 68.382 68.868 0.178 0.000 0.993 113 T HN 0.589 nan 8.240 nan 0.000 0.519 114 P HA 0.184 nan 4.420 nan 0.000 0.267 114 P C -2.611 174.260 177.300 -0.714 0.000 1.201 114 P CA -1.044 61.484 63.100 -0.954 0.000 0.775 114 P CB -0.412 30.517 31.700 -1.285 0.000 0.854 115 P HA -0.041 nan 4.420 nan 0.000 0.255 115 P C 0.967 178.215 177.300 -0.087 0.000 1.173 115 P CA 1.881 64.814 63.100 -0.278 0.000 0.780 115 P CB -0.526 31.037 31.700 -0.228 0.000 0.758 116 G N 2.455 111.241 108.800 -0.024 0.000 2.176 116 G HA2 -0.312 3.655 3.960 0.011 0.000 0.253 116 G HA3 -0.312 3.655 3.960 0.011 0.000 0.253 116 G C 1.087 176.042 174.900 0.092 0.000 0.979 116 G CA 0.032 45.151 45.100 0.032 0.000 0.641 116 G HN 0.624 nan 8.290 nan 0.000 0.530 117 H N 0.938 119.952 119.070 -0.093 0.000 2.428 117 H HA -0.054 4.509 4.556 0.013 0.000 0.296 117 H C 2.914 178.165 175.328 -0.128 0.000 1.062 117 H CA 1.416 57.407 56.048 -0.096 0.000 1.350 117 H CB 0.137 29.860 29.762 -0.065 0.000 1.403 117 H HN 0.639 nan 8.280 nan 0.000 0.533 118 S N 0.938 116.651 115.700 0.022 0.000 2.442 118 S HA -0.113 4.364 4.470 0.011 0.000 0.236 118 S C 2.331 176.874 174.600 -0.095 0.000 1.007 118 S CA 0.593 58.762 58.200 -0.052 0.000 0.965 118 S CB -0.228 62.895 63.200 -0.129 0.000 0.773 118 S HN 0.431 nan 8.310 nan 0.000 0.504 119 A N 1.584 124.354 122.820 -0.083 0.000 1.917 119 A HA 0.001 4.328 4.320 0.011 0.000 0.219 119 A C 2.099 179.625 177.584 -0.098 0.000 1.182 119 A CA 1.582 53.568 52.037 -0.086 0.000 0.633 119 A CB -0.476 18.482 19.000 -0.070 0.000 0.819 119 A HN 0.488 nan 8.150 nan 0.000 0.448 120 L N -1.756 119.389 121.223 -0.130 0.000 2.575 120 L HA 0.217 4.564 4.340 0.011 0.000 0.228 120 L C 0.948 177.708 176.870 -0.184 0.000 1.075 120 L CA 0.865 55.619 54.840 -0.142 0.000 0.867 120 L CB -0.374 41.589 42.059 -0.161 0.000 1.097 120 L HN 0.426 nan 8.230 nan 0.000 0.485 121 Q N 1.227 120.868 119.800 -0.265 0.000 2.923 121 Q HA 0.193 4.540 4.340 0.011 0.000 0.363 121 Q C -0.155 175.821 176.000 -0.040 0.000 1.159 121 Q CA -0.089 55.465 55.803 -0.415 0.000 1.073 121 Q CB 0.731 28.867 28.738 -1.004 0.000 1.364 121 Q HN 0.230 nan 8.270 nan 0.000 0.466 122 K N -1.179 119.195 120.400 -0.043 0.000 2.444 122 K HA 0.884 5.211 4.320 0.011 0.000 0.252 122 K C -0.713 175.639 176.600 -0.415 0.000 0.993 122 K CA -0.826 55.377 56.287 -0.140 0.000 0.847 122 K CB 2.249 34.669 32.500 -0.132 0.000 1.340 122 K HN 0.201 nan 8.250 nan 0.000 0.446 123 G N 0.285 108.693 108.800 -0.653 0.000 2.387 123 G HA2 0.296 4.263 3.960 0.011 0.000 0.294 123 G HA3 0.296 4.263 3.960 0.011 0.000 0.294 123 G C -1.349 173.332 174.900 -0.365 0.000 1.509 123 G CA -0.565 44.088 45.100 -0.746 0.000 0.806 123 G HN 0.766 nan 8.290 nan 0.000 0.546 124 T N -1.432 113.140 114.554 0.031 0.000 2.875 124 T HA 0.709 5.065 4.350 0.011 0.000 0.284 124 T C -0.224 174.709 174.700 0.389 0.000 0.995 124 T CA -0.621 61.586 62.100 0.178 0.000 1.060 124 T CB 1.784 70.718 68.868 0.111 0.000 0.967 124 T HN 0.932 nan 8.240 nan 0.000 0.476 125 L N 2.392 123.837 121.223 0.370 0.000 2.341 125 L HA 0.661 5.008 4.340 0.011 0.000 0.278 125 L C -0.679 176.336 176.870 0.242 0.000 1.005 125 L CA -0.372 54.669 54.840 0.336 0.000 0.818 125 L CB 2.027 44.309 42.059 0.372 0.000 1.259 125 L HN 0.888 nan 8.230 nan 0.000 0.418 126 T N 6.040 120.682 114.554 0.147 0.000 2.991 126 T HA 0.270 4.627 4.350 0.011 0.000 0.347 126 T C 0.046 174.789 174.700 0.071 0.000 1.122 126 T CA -0.305 61.862 62.100 0.112 0.000 1.062 126 T CB 0.727 69.640 68.868 0.074 0.000 1.043 126 T HN 0.483 nan 8.240 nan 0.000 0.491 127 L N 4.757 126.051 121.223 0.120 0.000 2.694 127 L HA 0.122 4.469 4.340 0.011 0.000 0.287 127 L C 0.593 177.489 176.870 0.043 0.000 1.249 127 L CA 0.524 55.409 54.840 0.075 0.000 1.177 127 L CB -0.557 41.587 42.059 0.143 0.000 1.435 127 L HN 0.559 nan 8.230 nan 0.000 0.440 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 4.327 4.320 0.011 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543