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 1jzh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 E N 1.701 121.910 120.200 0.014 0.000 2.129 2 E HA 0.334 4.678 4.350 -0.010 0.000 0.283 2 E C -0.080 176.527 176.600 0.012 0.000 1.080 2 E CA -0.378 56.016 56.400 -0.010 0.000 0.867 2 E CB 0.348 30.043 29.700 -0.009 0.000 1.056 2 E HN 0.601 nan 8.360 nan 0.000 0.404 3 c N 4.634 123.188 118.600 -0.077 0.000 2.306 3 c HA 0.318 4.882 4.570 -0.010 0.000 0.341 3 c C -0.009 173.697 174.090 -0.640 0.000 1.381 3 c CA -0.287 55.969 56.329 -0.122 0.000 1.784 3 c CB -2.243 40.224 42.510 -0.072 0.000 2.555 3 c HN 0.598 nan 8.230 nan 0.000 0.565 4 S N -0.142 115.134 115.700 -0.708 0.000 2.587 4 S HA 0.817 5.281 4.470 -0.010 0.000 0.269 4 S C -1.139 173.114 174.600 -0.578 0.000 1.154 4 S CA -0.432 57.238 58.200 -0.882 0.000 0.824 4 S CB 1.459 64.353 63.200 -0.510 0.000 1.118 4 S HN 0.920 nan 8.310 nan 0.000 0.462 5 V N -1.167 118.433 119.914 -0.524 0.000 3.048 5 V HA 0.797 4.911 4.120 -0.010 0.000 0.303 5 V C -2.108 173.805 176.094 -0.301 0.000 1.214 5 V CA -0.868 61.250 62.300 -0.303 0.000 0.984 5 V CB 1.885 33.589 31.823 -0.200 0.000 1.054 5 V HN 0.878 nan 8.190 nan 0.000 0.430 6 D N 3.209 123.485 120.400 -0.207 0.000 2.256 6 D HA 0.790 5.424 4.640 -0.010 0.000 0.240 6 D C -0.499 175.711 176.300 -0.151 0.000 1.062 6 D CA 0.154 54.050 54.000 -0.173 0.000 0.832 6 D CB 1.950 42.682 40.800 -0.114 0.000 1.135 6 D HN 0.713 nan 8.370 nan 0.000 0.484 7 I N 1.257 121.734 120.570 -0.156 0.000 2.730 7 I HA 0.304 4.468 4.170 -0.010 0.000 0.298 7 I C -0.138 176.000 176.117 0.034 0.000 1.089 7 I CA -0.837 60.408 61.300 -0.091 0.000 1.041 7 I CB 2.146 40.002 38.000 -0.241 0.000 1.235 7 I HN 0.003 nan 8.210 nan 0.000 0.423 8 Q N 2.153 122.024 119.800 0.119 0.000 2.399 8 Q HA 0.717 5.051 4.340 -0.010 0.000 0.276 8 Q C -0.549 175.547 176.000 0.161 0.000 1.098 8 Q CA -0.949 54.923 55.803 0.116 0.000 0.827 8 Q CB 2.889 31.661 28.738 0.056 0.000 1.386 8 Q HN 0.838 nan 8.270 nan 0.000 0.443 9 G N 1.467 110.230 108.800 -0.060 0.000 2.737 9 G HA2 0.422 4.376 3.960 -0.010 0.000 0.290 9 G HA3 0.422 4.376 3.960 -0.010 0.000 0.290 9 G C -0.942 173.632 174.900 -0.545 0.000 1.482 9 G CA -0.520 44.297 45.100 -0.472 0.000 1.017 9 G HN 0.619 nan 8.290 nan 0.000 0.529 10 N N 0.562 119.014 118.700 -0.414 0.000 2.643 10 N HA 0.338 5.072 4.740 -0.010 0.000 0.305 10 N C 0.187 175.644 175.510 -0.088 0.000 1.283 10 N CA -0.889 52.028 53.050 -0.221 0.000 0.946 10 N CB 1.001 39.425 38.487 -0.105 0.000 1.149 10 N HN 0.107 nan 8.380 nan 0.000 0.600 11 D N -1.304 119.098 120.400 0.003 0.000 2.347 11 D HA -0.036 4.598 4.640 -0.010 0.000 0.215 11 D C 0.297 176.576 176.300 -0.034 0.000 0.976 11 D CA 0.773 54.791 54.000 0.031 0.000 0.884 11 D CB 0.002 40.832 40.800 0.049 0.000 0.915 11 D HN 0.425 nan 8.370 nan 0.000 0.526 12 Q N -0.229 119.531 119.800 -0.067 0.000 2.212 12 Q HA 0.214 4.548 4.340 -0.010 0.000 0.213 12 Q C 0.466 176.381 176.000 -0.142 0.000 0.874 12 Q CA -0.313 55.441 55.803 -0.082 0.000 0.965 12 Q CB -0.048 28.657 28.738 -0.055 0.000 1.074 12 Q HN 0.354 nan 8.270 nan 0.000 0.473 13 M N 0.270 119.737 119.600 -0.222 0.000 2.249 13 M HA -0.289 4.185 4.480 -0.010 0.000 0.198 13 M C -0.787 175.315 176.300 -0.330 0.000 0.394 13 M CA 1.008 56.085 55.300 -0.371 0.000 0.427 13 M CB -1.890 30.481 32.600 -0.382 0.000 1.307 13 M HN 0.187 nan 8.290 nan 0.000 0.924 14 Q N -0.322 119.280 119.800 -0.329 0.000 2.375 14 Q HA 0.710 5.044 4.340 -0.010 0.000 0.271 14 Q C -1.007 174.856 176.000 -0.228 0.000 1.074 14 Q CA -0.769 54.908 55.803 -0.211 0.000 0.808 14 Q CB 2.140 30.822 28.738 -0.093 0.000 1.327 14 Q HN 0.191 nan 8.270 nan 0.000 0.441 15 F N 2.252 122.174 119.950 -0.047 0.000 2.404 15 F HA 0.158 4.679 4.527 -0.010 0.000 0.339 15 F C 1.199 177.028 175.800 0.048 0.000 1.105 15 F CA -1.144 56.873 58.000 0.028 0.000 1.087 15 F CB 1.031 40.164 39.000 0.222 0.000 1.143 15 F HN 0.591 nan 8.300 nan 0.000 0.491 16 N N -0.234 118.621 118.700 0.259 0.000 2.571 16 N HA -0.059 4.675 4.740 -0.010 0.000 0.189 16 N C -0.186 175.411 175.510 0.146 0.000 1.154 16 N CA 0.414 53.550 53.050 0.144 0.000 0.907 16 N CB -0.335 38.206 38.487 0.091 0.000 0.977 16 N HN 0.344 nan 8.380 nan 0.000 0.449 17 T N 0.264 114.942 114.554 0.206 0.000 2.848 17 T HA 0.356 4.700 4.350 -0.010 0.000 0.285 17 T C 0.108 175.019 174.700 0.352 0.000 0.995 17 T CA -0.835 61.378 62.100 0.188 0.000 0.970 17 T CB 1.579 70.485 68.868 0.063 0.000 0.976 17 T HN 0.085 nan 8.240 nan 0.000 0.441 18 N N 1.098 119.971 118.700 0.288 0.000 2.348 18 N HA 0.312 5.046 4.740 -0.010 0.000 0.183 18 N C 0.085 175.766 175.510 0.285 0.000 1.094 18 N CA -0.012 53.197 53.050 0.265 0.000 0.885 18 N CB 0.964 39.537 38.487 0.142 0.000 1.065 18 N HN 0.683 nan 8.380 nan 0.000 0.472 19 A N 0.816 123.823 122.820 0.312 0.000 2.459 19 A HA 0.691 5.004 4.320 -0.010 0.000 0.296 19 A C -1.154 176.589 177.584 0.265 0.000 1.039 19 A CA -0.532 51.680 52.037 0.292 0.000 0.698 19 A CB 1.169 20.265 19.000 0.161 0.000 1.261 19 A HN 0.031 nan 8.150 nan 0.000 0.405 20 I N 1.613 122.359 120.570 0.293 0.000 2.433 20 I HA 0.458 4.622 4.170 -0.010 0.000 0.292 20 I C -0.307 175.870 176.117 0.100 0.000 1.001 20 I CA -0.426 60.979 61.300 0.175 0.000 1.119 20 I CB 2.512 40.609 38.000 0.161 0.000 1.289 20 I HN 0.556 nan 8.210 nan 0.000 0.438 21 T N 5.402 119.986 114.554 0.050 0.000 2.770 21 T HA 0.392 4.736 4.350 -0.010 0.000 0.283 21 T C -0.268 174.377 174.700 -0.092 0.000 0.988 21 T CA -0.425 61.677 62.100 0.004 0.000 0.957 21 T CB 1.554 70.444 68.868 0.036 0.000 0.930 21 T HN 0.173 nan 8.240 nan 0.000 0.443 22 V N 3.871 123.663 119.914 -0.203 0.000 2.333 22 V HA 0.231 4.344 4.120 -0.010 0.000 0.274 22 V C 0.361 176.389 176.094 -0.110 0.000 1.028 22 V CA -0.876 61.215 62.300 -0.348 0.000 0.851 22 V CB 1.137 32.637 31.823 -0.539 0.000 1.000 22 V HN 0.869 nan 8.190 nan 0.000 0.456 23 D N 3.655 124.040 120.400 -0.025 0.000 2.424 23 D HA 0.114 4.747 4.640 -0.010 0.000 0.244 23 D C 1.185 177.488 176.300 0.005 0.000 1.134 23 D CA -0.047 53.958 54.000 0.008 0.000 0.881 23 D CB 0.972 41.792 40.800 0.033 0.000 1.191 23 D HN 0.467 nan 8.370 nan 0.000 0.445 24 K N 1.044 121.449 120.400 0.008 0.000 2.211 24 K HA -0.124 4.190 4.320 -0.010 0.000 0.204 24 K C 1.841 178.448 176.600 0.012 0.000 1.047 24 K CA 1.040 57.334 56.287 0.012 0.000 0.935 24 K CB 0.074 32.584 32.500 0.016 0.000 0.728 24 K HN 0.296 nan 8.250 nan 0.000 0.452 25 S N 0.570 116.278 115.700 0.013 0.000 2.423 25 S HA -0.072 4.392 4.470 -0.010 0.000 0.231 25 S C 0.924 175.529 174.600 0.009 0.000 1.014 25 S CA 0.355 58.561 58.200 0.010 0.000 0.965 25 S CB -0.249 62.957 63.200 0.009 0.000 0.785 25 S HN 0.312 nan 8.310 nan 0.000 0.495 26 c N 2.591 121.201 118.600 0.016 0.000 2.642 26 c HA 0.194 4.758 4.570 -0.010 0.000 0.420 26 c C 1.778 175.868 174.090 0.001 0.000 1.349 26 c CA -0.280 56.058 56.329 0.016 0.000 1.821 26 c CB 0.221 42.769 42.510 0.063 0.000 2.637 26 c HN 0.408 nan 8.230 nan 0.000 0.605 27 K N 0.648 121.040 120.400 -0.014 0.000 2.242 27 K HA 0.092 4.406 4.320 -0.010 0.000 0.200 27 K C 0.689 177.267 176.600 -0.037 0.000 1.050 27 K CA 1.215 57.492 56.287 -0.017 0.000 0.981 27 K CB 0.204 32.693 32.500 -0.018 0.000 0.795 27 K HN 0.788 nan 8.250 nan 0.000 0.477 28 Q N -1.407 118.351 119.800 -0.069 0.000 2.484 28 Q HA 0.400 4.734 4.340 -0.010 0.000 0.285 28 Q C -1.518 174.377 176.000 -0.174 0.000 1.097 28 Q CA -1.009 54.707 55.803 -0.145 0.000 0.802 28 Q CB 2.238 30.890 28.738 -0.142 0.000 1.444 28 Q HN -0.022 nan 8.270 nan 0.000 0.429 29 F N 0.160 119.736 119.950 -0.624 0.000 2.574 29 F HA 0.464 4.984 4.527 -0.012 0.000 0.313 29 F C -1.179 174.221 175.800 -0.666 0.000 1.130 29 F CA -0.183 57.418 58.000 -0.666 0.000 0.936 29 F CB 2.191 40.702 39.000 -0.816 0.000 1.219 29 F HN 0.360 nan 8.300 nan 0.000 0.445 30 T N 4.936 118.912 114.554 -0.963 0.000 2.856 30 T HA 0.680 5.024 4.350 -0.010 0.000 0.283 30 T C -1.217 173.039 174.700 -0.741 0.000 1.008 30 T CA -0.640 61.071 62.100 -0.648 0.000 0.997 30 T CB 1.837 70.429 68.868 -0.460 0.000 0.992 30 T HN 0.331 nan 8.240 nan 0.000 0.454 31 V N 3.919 123.509 119.914 -0.540 0.000 2.487 31 V HA 0.435 4.548 4.120 -0.010 0.000 0.298 31 V C -0.545 175.282 176.094 -0.445 0.000 1.028 31 V CA -1.045 60.868 62.300 -0.645 0.000 0.860 31 V CB 1.714 32.853 31.823 -1.140 0.000 0.991 31 V HN 0.795 nan 8.190 nan 0.000 0.427 32 N N 4.460 122.939 118.700 -0.369 0.000 2.501 32 N HA 0.412 5.145 4.740 -0.010 0.000 0.245 32 N C -0.890 174.517 175.510 -0.173 0.000 0.974 32 N CA -0.392 52.522 53.050 -0.226 0.000 0.941 32 N CB 2.253 40.630 38.487 -0.183 0.000 1.122 32 N HN 0.502 nan 8.380 nan 0.000 0.507 33 L N 2.269 123.431 121.223 -0.100 0.000 2.307 33 L HA 0.462 4.796 4.340 -0.010 0.000 0.282 33 L C 0.127 177.038 176.870 0.067 0.000 1.051 33 L CA -0.079 54.766 54.840 0.008 0.000 0.804 33 L CB 0.976 43.100 42.059 0.107 0.000 1.197 33 L HN 0.515 nan 8.230 nan 0.000 0.431 34 S N 2.742 118.500 115.700 0.097 0.000 2.632 34 S HA 0.559 5.023 4.470 -0.010 0.000 0.289 34 S C -1.003 173.706 174.600 0.181 0.000 1.115 34 S CA -0.743 57.530 58.200 0.121 0.000 0.889 34 S CB 1.592 64.835 63.200 0.071 0.000 1.116 34 S HN 0.715 nan 8.310 nan 0.000 0.486 35 H N 2.127 121.254 119.070 0.094 0.000 2.953 35 H HA 0.410 4.962 4.556 -0.006 0.000 0.290 35 H C -2.433 172.937 175.328 0.069 0.000 1.113 35 H CA -1.965 54.149 56.048 0.110 0.000 1.454 35 H CB 1.917 31.756 29.762 0.128 0.000 1.525 35 H HN 0.486 nan 8.280 nan 0.000 0.505 36 P HA 0.080 nan 4.420 nan 0.000 0.249 36 P C 0.865 178.279 177.300 0.190 0.000 1.229 36 P CA 0.107 63.299 63.100 0.154 0.000 0.788 36 P CB 0.510 32.253 31.700 0.073 0.000 1.072 37 G N 1.041 110.071 108.800 0.384 0.000 2.611 37 G HA2 0.049 4.003 3.960 -0.010 0.000 0.273 37 G HA3 0.049 4.003 3.960 -0.010 0.000 0.273 37 G C 0.659 175.654 174.900 0.159 0.000 1.305 37 G CA -0.286 44.994 45.100 0.301 0.000 1.010 37 G HN 0.039 nan 8.290 nan 0.000 0.509 38 N N -1.501 117.253 118.700 0.089 0.000 2.348 38 N HA 0.103 4.837 4.740 -0.010 0.000 0.183 38 N C 0.565 176.060 175.510 -0.024 0.000 1.094 38 N CA -0.038 53.024 53.050 0.021 0.000 0.885 38 N CB 0.206 38.705 38.487 0.021 0.000 1.065 38 N HN 0.274 nan 8.380 nan 0.000 0.472 39 L N 2.882 124.094 121.223 -0.019 0.000 2.371 39 L HA 0.336 4.670 4.340 -0.010 0.000 0.272 39 L C -1.906 174.869 176.870 -0.157 0.000 1.124 39 L CA -1.664 53.141 54.840 -0.059 0.000 0.816 39 L CB 0.753 42.797 42.059 -0.024 0.000 1.129 39 L HN -0.061 nan 8.230 nan 0.000 0.448 40 P HA 0.047 nan 4.420 nan 0.000 0.274 40 P C -0.322 176.911 177.300 -0.112 0.000 1.246 40 P CA -0.562 62.469 63.100 -0.115 0.000 0.795 40 P CB 0.576 32.248 31.700 -0.047 0.000 1.006 41 K N 1.244 121.601 120.400 -0.071 0.000 2.360 41 K HA -0.165 4.149 4.320 -0.010 0.000 0.201 41 K C 1.218 177.902 176.600 0.139 0.000 1.046 41 K CA 1.898 58.181 56.287 -0.006 0.000 0.945 41 K CB -0.861 31.681 32.500 0.069 0.000 0.750 41 K HN 0.479 nan 8.250 nan 0.000 0.464 42 N N 0.971 119.758 118.700 0.145 0.000 2.396 42 N HA -0.126 4.608 4.740 -0.010 0.000 0.180 42 N C 1.641 177.351 175.510 0.334 0.000 1.028 42 N CA 0.926 54.133 53.050 0.262 0.000 0.893 42 N CB 0.154 38.730 38.487 0.148 0.000 0.967 42 N HN 0.221 nan 8.380 nan 0.000 0.440 43 V N -4.515 115.462 119.914 0.104 0.000 3.539 43 V HA 0.381 4.495 4.120 -0.010 0.000 0.262 43 V C 0.966 176.864 176.094 -0.327 0.000 1.381 43 V CA -0.094 62.226 62.300 0.034 0.000 1.060 43 V CB 0.546 32.390 31.823 0.036 0.000 0.842 43 V HN 0.199 nan 8.190 nan 0.000 0.445 44 M N 2.380 121.720 119.600 -0.434 0.000 3.017 44 M HA 0.640 5.114 4.480 -0.010 0.000 0.423 44 M C 0.550 176.457 176.300 -0.655 0.000 1.395 44 M CA -0.498 54.514 55.300 -0.480 0.000 0.816 44 M CB 0.107 32.624 32.600 -0.138 0.000 1.440 44 M HN 0.369 nan 8.290 nan 0.000 0.506 45 G N 0.590 108.915 108.800 -0.791 0.000 2.432 45 G HA2 0.371 4.325 3.960 -0.010 0.000 0.239 45 G HA3 0.371 4.325 3.960 -0.010 0.000 0.239 45 G C -0.857 173.836 174.900 -0.344 0.000 1.291 45 G CA 0.007 44.914 45.100 -0.322 0.000 0.863 45 G HN 0.576 nan 8.290 nan 0.000 0.560 46 H N 0.749 119.963 119.070 0.241 0.000 2.771 46 H HA 0.362 4.910 4.556 -0.013 0.000 0.361 46 H C -0.339 175.175 175.328 0.310 0.000 1.108 46 H CA -0.842 55.350 56.048 0.241 0.000 1.201 46 H CB 2.321 32.143 29.762 0.101 0.000 1.681 46 H HN 0.703 nan 8.280 nan 0.000 0.534 47 N N 0.518 119.516 118.700 0.496 0.000 2.405 47 N HA 0.185 4.919 4.740 -0.010 0.000 0.285 47 N C -1.517 174.337 175.510 0.573 0.000 1.262 47 N CA -0.976 52.355 53.050 0.468 0.000 0.773 47 N CB 1.748 40.466 38.487 0.385 0.000 1.490 47 N HN 0.607 nan 8.380 nan 0.000 0.486 48 W N 1.636 123.116 121.300 0.299 0.000 2.336 48 W HA 0.661 5.314 4.660 -0.011 0.000 0.315 48 W C -1.729 174.829 176.519 0.066 0.000 1.016 48 W CA -0.558 56.912 57.345 0.209 0.000 1.318 48 W CB 0.841 30.332 29.460 0.052 0.000 1.247 48 W HN 0.340 nan 8.180 nan 0.000 0.414 49 V N 7.678 127.318 119.914 -0.457 0.000 2.555 49 V HA 0.462 4.575 4.120 -0.010 0.000 0.302 49 V C -0.767 174.608 176.094 -1.198 0.000 1.038 49 V CA -1.059 60.859 62.300 -0.637 0.000 0.887 49 V CB 1.405 32.883 31.823 -0.575 0.000 0.991 49 V HN 0.389 nan 8.190 nan 0.000 0.434 50 L N 4.909 125.643 121.223 -0.815 0.000 2.322 50 L HA 0.907 5.241 4.340 -0.010 0.000 0.281 50 L C 0.009 176.708 176.870 -0.285 0.000 1.014 50 L CA 0.580 55.015 54.840 -0.675 0.000 0.815 50 L CB 1.767 43.424 42.059 -0.670 0.000 1.247 50 L HN 0.953 nan 8.230 nan 0.000 0.421 51 S N 1.083 116.758 115.700 -0.043 0.000 2.643 51 S HA 0.673 5.137 4.470 -0.010 0.000 0.270 51 S C -0.457 174.302 174.600 0.265 0.000 1.166 51 S CA -0.210 58.076 58.200 0.143 0.000 0.815 51 S CB 0.945 64.288 63.200 0.239 0.000 1.139 51 S HN 0.869 nan 8.310 nan 0.000 0.472 52 T N -0.823 113.867 114.554 0.227 0.000 2.898 52 T HA 0.570 4.914 4.350 -0.010 0.000 0.301 52 T C 1.648 176.374 174.700 0.044 0.000 1.049 52 T CA -0.182 61.977 62.100 0.098 0.000 1.095 52 T CB 0.547 69.405 68.868 -0.017 0.000 0.976 52 T HN 1.430 nan 8.240 nan 0.000 0.539 53 A N 1.831 124.628 122.820 -0.038 0.000 2.024 53 A HA 0.125 4.439 4.320 -0.010 0.000 0.220 53 A C 2.567 180.117 177.584 -0.057 0.000 1.164 53 A CA 1.682 53.695 52.037 -0.040 0.000 0.643 53 A CB -1.374 17.584 19.000 -0.070 0.000 0.806 53 A HN 1.247 nan 8.150 nan 0.000 0.451 54 A N -0.929 121.856 122.820 -0.058 0.000 2.066 54 A HA -0.041 4.273 4.320 -0.010 0.000 0.218 54 A C 1.541 179.101 177.584 -0.040 0.000 1.157 54 A CA 1.543 53.548 52.037 -0.052 0.000 0.670 54 A CB -0.193 18.776 19.000 -0.051 0.000 0.804 54 A HN 0.395 nan 8.150 nan 0.000 0.453 55 D N -1.360 119.030 120.400 -0.016 0.000 2.360 55 D HA 0.058 4.692 4.640 -0.010 0.000 0.210 55 D C 1.657 177.940 176.300 -0.029 0.000 1.047 55 D CA 0.192 54.190 54.000 -0.003 0.000 0.854 55 D CB -0.023 40.802 40.800 0.041 0.000 0.936 55 D HN 0.500 nan 8.370 nan 0.000 0.514 56 M N 0.367 119.916 119.600 -0.085 0.000 2.088 56 M HA -0.273 4.201 4.480 -0.010 0.000 0.256 56 M C 1.936 178.012 176.300 -0.374 0.000 1.071 56 M CA 1.585 56.687 55.300 -0.330 0.000 1.097 56 M CB 0.123 32.459 32.600 -0.441 0.000 1.315 56 M HN -0.166 nan 8.290 nan 0.000 0.406 57 Q N -0.118 119.538 119.800 -0.241 0.000 2.077 57 Q HA -0.152 4.182 4.340 -0.010 0.000 0.206 57 Q C 2.066 177.990 176.000 -0.128 0.000 0.989 57 Q CA 2.139 57.831 55.803 -0.184 0.000 0.853 57 Q CB -0.926 27.737 28.738 -0.125 0.000 0.907 57 Q HN 0.784 nan 8.270 nan 0.000 0.418 58 G N -0.216 108.533 108.800 -0.085 0.000 2.418 58 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.217 58 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.217 58 G C 1.629 176.513 174.900 -0.027 0.000 1.158 58 G CA 0.978 46.051 45.100 -0.046 0.000 0.771 58 G HN 0.279 nan 8.290 nan 0.000 0.545 59 V N 0.504 120.410 119.914 -0.014 0.000 2.295 59 V HA -0.172 3.942 4.120 -0.010 0.000 0.246 59 V C 3.024 179.150 176.094 0.053 0.000 1.049 59 V CA 1.536 63.871 62.300 0.059 0.000 1.024 59 V CB -0.430 31.512 31.823 0.198 0.000 0.648 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.286 119.599 119.914 -0.048 0.000 2.261 60 V HA -0.274 3.840 4.120 -0.010 0.000 0.246 60 V C 2.586 178.661 176.094 -0.031 0.000 1.047 60 V CA 2.653 64.923 62.300 -0.050 0.000 1.015 60 V CB -1.040 30.664 31.823 -0.199 0.000 0.642 60 V HN 0.596 nan 8.190 nan 0.000 0.446 61 T N -0.132 114.390 114.554 -0.053 0.000 2.635 61 T HA -0.223 4.121 4.350 -0.010 0.000 0.267 61 T C 1.658 176.350 174.700 -0.014 0.000 1.040 61 T CA 1.947 64.025 62.100 -0.038 0.000 1.156 61 T CB -0.406 68.437 68.868 -0.042 0.000 0.863 61 T HN 0.478 nan 8.240 nan 0.000 0.430 62 D N 0.447 120.845 120.400 -0.004 0.000 2.183 62 D HA 0.032 4.666 4.640 -0.010 0.000 0.203 62 D C 2.333 178.648 176.300 0.025 0.000 0.969 62 D CA 0.997 55.001 54.000 0.007 0.000 0.842 62 D CB -0.741 40.062 40.800 0.005 0.000 0.957 62 D HN 0.474 nan 8.370 nan 0.000 0.484 63 G N 0.704 109.531 108.800 0.046 0.000 2.402 63 G HA2 -0.221 3.732 3.960 -0.010 0.000 0.216 63 G HA3 -0.221 3.732 3.960 -0.010 0.000 0.216 63 G C 1.614 176.599 174.900 0.142 0.000 1.162 63 G CA 0.353 45.505 45.100 0.086 0.000 0.777 63 G HN 0.194 nan 8.290 nan 0.000 0.539 64 M N 0.853 120.503 119.600 0.085 0.000 2.358 64 M HA 0.016 4.490 4.480 -0.010 0.000 0.264 64 M C 2.756 179.117 176.300 0.102 0.000 1.064 64 M CA 1.178 56.515 55.300 0.061 0.000 1.093 64 M CB -0.076 32.477 32.600 -0.078 0.000 1.401 64 M HN 0.328 nan 8.290 nan 0.000 0.440 65 A N -0.973 121.879 122.820 0.054 0.000 2.178 65 A HA 0.050 4.364 4.320 -0.010 0.000 0.211 65 A C 2.083 179.673 177.584 0.010 0.000 1.157 65 A CA 0.753 52.804 52.037 0.024 0.000 0.780 65 A CB -0.254 18.748 19.000 0.004 0.000 0.828 65 A HN 0.361 nan 8.150 nan 0.000 0.476 66 S N -0.573 115.134 115.700 0.011 0.000 2.527 66 S HA 0.392 4.856 4.470 -0.010 0.000 0.222 66 S C 1.119 175.635 174.600 -0.139 0.000 0.985 66 S CA 0.641 58.812 58.200 -0.049 0.000 0.921 66 S CB -0.356 62.817 63.200 -0.045 0.000 0.772 66 S HN 1.590 nan 8.310 nan 0.000 0.529 67 G N 1.140 109.829 108.800 -0.186 0.000 2.814 67 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.677 67 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.677 67 G C 0.159 174.489 174.900 -0.950 0.000 1.429 67 G CA -0.233 44.629 45.100 -0.396 0.000 0.868 67 G HN 0.278 nan 8.290 nan 0.000 0.553 68 L N 0.677 121.353 121.223 -0.912 0.000 2.012 68 L HA -0.031 4.302 4.340 -0.010 0.000 0.210 68 L C 2.866 179.498 176.870 -0.396 0.000 1.073 68 L CA 3.173 57.547 54.840 -0.776 0.000 0.748 68 L CB -0.707 41.199 42.059 -0.255 0.000 0.891 68 L HN 0.875 nan 8.230 nan 0.000 0.431 69 D N -1.117 119.135 120.400 -0.248 0.000 2.228 69 D HA -0.252 4.382 4.640 -0.010 0.000 0.203 69 D C 1.118 177.340 176.300 -0.129 0.000 0.988 69 D CA 1.242 55.159 54.000 -0.139 0.000 0.864 69 D CB -0.413 40.329 40.800 -0.098 0.000 0.928 69 D HN 0.347 nan 8.370 nan 0.000 0.469 70 K N 0.336 120.623 120.400 -0.188 0.000 2.446 70 K HA 0.042 4.356 4.320 -0.010 0.000 0.203 70 K C -0.217 176.308 176.600 -0.126 0.000 1.027 70 K CA -0.187 56.022 56.287 -0.132 0.000 1.166 70 K CB 0.093 32.519 32.500 -0.122 0.000 0.869 70 K HN -0.029 nan 8.250 nan 0.000 0.504 71 D N 0.213 120.522 120.400 -0.152 0.000 2.837 71 D HA -0.228 4.406 4.640 -0.010 0.000 0.230 71 D C -0.942 175.382 176.300 0.039 0.000 1.152 71 D CA 0.555 54.536 54.000 -0.032 0.000 0.736 71 D CB -1.472 39.372 40.800 0.073 0.000 1.084 71 D HN 0.297 nan 8.370 nan 0.000 0.429 72 Y N -2.822 117.466 120.300 -0.019 0.000 3.305 72 Y HA -0.273 4.276 4.550 -0.001 0.000 0.212 72 Y C 0.310 176.194 175.900 -0.026 0.000 1.248 72 Y CA 0.656 58.730 58.100 -0.045 0.000 1.359 72 Y CB -1.454 36.966 38.460 -0.066 0.000 1.407 72 Y HN 0.303 nan 8.280 nan 0.000 0.572 73 L N -0.091 121.151 121.223 0.032 0.000 2.422 73 L HA 0.378 4.712 4.340 -0.010 0.000 0.264 73 L C 0.164 177.019 176.870 -0.025 0.000 0.984 73 L CA -1.230 53.603 54.840 -0.012 0.000 0.819 73 L CB 2.273 44.261 42.059 -0.119 0.000 1.330 73 L HN 0.023 nan 8.230 nan 0.000 0.410 74 K N 3.554 123.946 120.400 -0.013 0.000 2.379 74 K HA 0.250 4.564 4.320 -0.010 0.000 0.284 74 K C -2.312 174.276 176.600 -0.020 0.000 1.044 74 K CA -1.271 55.008 56.287 -0.013 0.000 0.974 74 K CB 0.812 33.311 32.500 -0.002 0.000 0.962 74 K HN 0.167 nan 8.250 nan 0.000 0.474 75 P HA -0.086 nan 4.420 nan 0.000 0.262 75 P C -1.103 176.196 177.300 -0.001 0.000 1.182 75 P CA 0.539 63.633 63.100 -0.010 0.000 0.761 75 P CB 0.340 32.035 31.700 -0.008 0.000 0.795 76 D N -0.258 120.147 120.400 0.008 0.000 2.837 76 D HA -0.190 4.444 4.640 -0.010 0.000 0.230 76 D C -0.066 176.242 176.300 0.014 0.000 1.152 76 D CA 0.959 54.970 54.000 0.017 0.000 0.736 76 D CB -1.016 39.795 40.800 0.018 0.000 1.084 76 D HN 0.462 nan 8.370 nan 0.000 0.429 77 D N 0.619 121.023 120.400 0.006 0.000 2.363 77 D HA 0.056 4.689 4.640 -0.010 0.000 0.263 77 D C 1.340 177.652 176.300 0.020 0.000 1.258 77 D CA 0.455 54.461 54.000 0.009 0.000 0.907 77 D CB 0.763 41.565 40.800 0.002 0.000 1.107 77 D HN 0.171 nan 8.370 nan 0.000 0.495 78 S N 3.742 119.456 115.700 0.023 0.000 2.515 78 S HA -0.084 4.380 4.470 -0.010 0.000 0.231 78 S C 1.529 176.149 174.600 0.034 0.000 0.987 78 S CA 0.335 58.553 58.200 0.029 0.000 0.936 78 S CB 0.066 63.282 63.200 0.026 0.000 0.766 78 S HN 0.489 nan 8.310 nan 0.000 0.528 79 R N 0.583 121.104 120.500 0.035 0.000 2.275 79 R HA 0.227 4.560 4.340 -0.010 0.000 0.199 79 R C -0.295 176.036 176.300 0.052 0.000 0.989 79 R CA 0.137 56.265 56.100 0.047 0.000 1.016 79 R CB -0.038 30.292 30.300 0.050 0.000 0.918 79 R HN 0.273 nan 8.270 nan 0.000 0.473 80 V N 1.942 121.878 119.914 0.036 0.000 2.408 80 V HA 0.053 4.167 4.120 -0.010 0.000 0.267 80 V C 1.411 177.512 176.094 0.012 0.000 1.047 80 V CA 0.115 62.426 62.300 0.018 0.000 0.937 80 V CB 1.102 32.925 31.823 -0.000 0.000 0.999 80 V HN 0.197 nan 8.190 nan 0.000 0.472 81 I N 3.705 124.249 120.570 -0.043 0.000 2.333 81 I HA 0.170 4.334 4.170 -0.010 0.000 0.246 81 I C 1.087 177.146 176.117 -0.097 0.000 1.106 81 I CA 1.291 62.535 61.300 -0.093 0.000 1.411 81 I CB 0.108 37.981 38.000 -0.211 0.000 1.082 81 I HN 0.724 nan 8.210 nan 0.000 0.420 82 A N -0.344 122.416 122.820 -0.100 0.000 2.597 82 A HA 0.676 4.989 4.320 -0.010 0.000 0.292 82 A C -1.430 176.248 177.584 0.157 0.000 1.057 82 A CA -0.461 51.586 52.037 0.017 0.000 0.674 82 A CB 0.968 19.905 19.000 -0.105 0.000 1.278 82 A HN 0.486 nan 8.150 nan 0.000 0.416 83 H N -1.734 117.414 119.070 0.131 0.000 3.060 83 H HA 0.721 5.270 4.556 -0.011 0.000 0.330 83 H C -0.367 175.093 175.328 0.219 0.000 1.305 83 H CA -0.138 56.016 56.048 0.177 0.000 1.209 83 H CB 0.752 30.556 29.762 0.069 0.000 1.913 83 H HN 1.028 nan 8.280 nan 0.000 0.534 84 T N -0.889 113.826 114.554 0.267 0.000 2.897 84 T HA 0.413 4.757 4.350 -0.010 0.000 0.278 84 T C 0.196 175.044 174.700 0.246 0.000 0.981 84 T CA -0.881 61.315 62.100 0.160 0.000 0.973 84 T CB 1.192 70.195 68.868 0.227 0.000 1.092 84 T HN 0.900 nan 8.240 nan 0.000 0.543 85 K N -0.050 120.461 120.400 0.184 0.000 2.102 85 K HA 0.537 4.851 4.320 -0.010 0.000 0.244 85 K C -0.474 176.279 176.600 0.255 0.000 1.021 85 K CA -1.033 55.389 56.287 0.225 0.000 0.913 85 K CB 0.402 32.990 32.500 0.146 0.000 1.062 85 K HN 0.457 nan 8.250 nan 0.000 0.485 86 L N 2.720 124.093 121.223 0.250 0.000 2.319 86 L HA 0.319 4.653 4.340 -0.010 0.000 0.280 86 L C -0.431 176.572 176.870 0.222 0.000 1.099 86 L CA -0.060 54.944 54.840 0.275 0.000 0.828 86 L CB 0.317 42.555 42.059 0.298 0.000 1.150 86 L HN 0.709 nan 8.230 nan 0.000 0.442 87 I N 1.526 122.243 120.570 0.244 0.000 2.957 87 I HA 0.986 5.150 4.170 -0.010 0.000 0.310 87 I C 0.141 176.348 176.117 0.149 0.000 1.063 87 I CA -0.687 60.726 61.300 0.189 0.000 1.033 87 I CB 1.957 40.083 38.000 0.210 0.000 1.230 87 I HN 0.603 nan 8.210 nan 0.000 0.447 88 G N 0.862 109.652 108.800 -0.018 0.000 3.108 88 G HA2 0.430 4.383 3.960 -0.010 0.000 0.268 88 G HA3 0.430 4.383 3.960 -0.010 0.000 0.268 88 G C -0.949 173.592 174.900 -0.597 0.000 1.361 88 G CA -0.790 44.112 45.100 -0.330 0.000 1.047 88 G HN 0.784 nan 8.290 nan 0.000 0.540 89 S N -0.993 114.232 115.700 -0.792 0.000 2.593 89 S HA 0.350 4.814 4.470 -0.010 0.000 0.300 89 S C 1.747 176.254 174.600 -0.155 0.000 1.267 89 S CA 1.632 59.562 58.200 -0.451 0.000 1.065 89 S CB -0.286 62.773 63.200 -0.235 0.000 0.807 89 S HN 2.447 nan 8.310 nan 0.000 0.499 90 G N 3.683 112.464 108.800 -0.031 0.000 2.284 90 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.261 90 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.261 90 G C 0.010 174.923 174.900 0.022 0.000 0.997 90 G CA 0.610 45.715 45.100 0.008 0.000 0.621 90 G HN 0.750 nan 8.290 nan 0.000 0.534 91 E N 0.524 120.737 120.200 0.021 0.000 2.322 91 E HA 0.619 4.963 4.350 -0.010 0.000 0.257 91 E C 0.389 177.039 176.600 0.083 0.000 1.155 91 E CA -0.042 56.384 56.400 0.043 0.000 0.936 91 E CB 0.792 30.513 29.700 0.036 0.000 1.130 91 E HN 0.634 nan 8.360 nan 0.000 0.465 92 K N 0.263 120.706 120.400 0.071 0.000 2.578 92 K HA 0.600 4.914 4.320 -0.010 0.000 0.287 92 K C -1.781 174.854 176.600 0.058 0.000 1.010 92 K CA -0.834 55.497 56.287 0.073 0.000 0.889 92 K CB 2.208 34.735 32.500 0.045 0.000 1.514 92 K HN 0.395 nan 8.250 nan 0.000 0.424 93 D N -0.598 119.831 120.400 0.049 0.000 2.683 93 D HA 0.447 5.081 4.640 -0.010 0.000 0.246 93 D C -1.753 174.543 176.300 -0.007 0.000 1.238 93 D CA -0.166 53.852 54.000 0.031 0.000 0.759 93 D CB 2.599 43.439 40.800 0.067 0.000 1.349 93 D HN 0.587 nan 8.370 nan 0.000 0.426 94 S N 0.078 115.758 115.700 -0.032 0.000 2.570 94 S HA 0.794 5.258 4.470 -0.010 0.000 0.286 94 S C -1.519 173.040 174.600 -0.068 0.000 1.099 94 S CA -0.725 57.426 58.200 -0.082 0.000 0.913 94 S CB 2.019 65.158 63.200 -0.102 0.000 1.085 94 S HN 0.423 nan 8.310 nan 0.000 0.480 95 V N 2.122 121.979 119.914 -0.094 0.000 2.733 95 V HA 0.734 4.848 4.120 -0.010 0.000 0.306 95 V C -1.250 174.828 176.094 -0.027 0.000 1.084 95 V CA -0.061 62.224 62.300 -0.025 0.000 0.905 95 V CB 2.178 34.037 31.823 0.061 0.000 1.010 95 V HN 0.943 nan 8.190 nan 0.000 0.424 96 T N 7.658 122.214 114.554 0.002 0.000 2.824 96 T HA 0.756 5.100 4.350 -0.010 0.000 0.282 96 T C -0.897 173.851 174.700 0.080 0.000 0.993 96 T CA -0.157 61.905 62.100 -0.063 0.000 0.967 96 T CB 1.067 69.864 68.868 -0.118 0.000 0.960 96 T HN 0.712 nan 8.240 nan 0.000 0.441 97 F N -0.654 119.314 119.950 0.030 0.000 2.603 97 F HA 0.728 5.249 4.527 -0.010 0.000 0.317 97 F C -0.753 175.076 175.800 0.048 0.000 1.066 97 F CA -1.493 56.535 58.000 0.047 0.000 0.941 97 F CB 0.760 39.806 39.000 0.078 0.000 1.291 97 F HN 0.187 nan 8.300 nan 0.000 0.472 98 D N 1.717 122.254 120.400 0.229 0.000 2.371 98 D HA 0.145 4.779 4.640 -0.010 0.000 0.256 98 D C 1.192 177.610 176.300 0.195 0.000 1.193 98 D CA 0.051 54.128 54.000 0.128 0.000 0.881 98 D CB 1.907 42.773 40.800 0.110 0.000 1.143 98 D HN 0.495 nan 8.370 nan 0.000 0.473 99 V N 2.485 122.442 119.914 0.072 0.000 2.867 99 V HA -0.219 3.895 4.120 -0.010 0.000 0.260 99 V C 2.148 178.293 176.094 0.086 0.000 1.099 99 V CA 1.895 64.246 62.300 0.084 0.000 1.122 99 V CB -0.531 31.299 31.823 0.010 0.000 0.708 99 V HN 0.599 nan 8.190 nan 0.000 0.490 100 S N -0.404 115.341 115.700 0.075 0.000 2.507 100 S HA -0.138 4.326 4.470 -0.010 0.000 0.235 100 S C 1.646 176.288 174.600 0.070 0.000 0.988 100 S CA 0.806 59.044 58.200 0.063 0.000 0.944 100 S CB -0.377 62.854 63.200 0.051 0.000 0.762 100 S HN 0.639 nan 8.310 nan 0.000 0.526 101 K N 0.405 120.857 120.400 0.088 0.000 2.487 101 K HA 0.290 4.603 4.320 -0.010 0.000 0.192 101 K C 0.038 176.647 176.600 0.016 0.000 1.027 101 K CA 0.182 56.506 56.287 0.061 0.000 1.054 101 K CB -0.046 32.491 32.500 0.062 0.000 0.824 101 K HN 0.422 nan 8.250 nan 0.000 0.510 102 L N 1.324 122.553 121.223 0.011 0.000 2.322 102 L HA 0.404 4.738 4.340 -0.010 0.000 0.269 102 L C -0.384 176.563 176.870 0.129 0.000 1.012 102 L CA -1.002 53.821 54.840 -0.028 0.000 0.815 102 L CB 1.649 43.608 42.059 -0.166 0.000 1.295 102 L HN -0.043 nan 8.230 nan 0.000 0.438 103 K N 0.088 120.652 120.400 0.275 0.000 2.477 103 K HA 0.497 4.810 4.320 -0.010 0.000 0.255 103 K C -1.089 175.621 176.600 0.184 0.000 0.952 103 K CA -0.927 55.471 56.287 0.185 0.000 0.826 103 K CB 2.200 34.785 32.500 0.142 0.000 1.331 103 K HN 0.404 nan 8.250 nan 0.000 0.437 104 E N 0.169 120.432 120.200 0.105 0.000 2.398 104 E HA 0.159 4.503 4.350 -0.010 0.000 0.263 104 E C 0.611 177.239 176.600 0.046 0.000 1.046 104 E CA 1.557 58.003 56.400 0.076 0.000 0.908 104 E CB 0.773 30.503 29.700 0.050 0.000 0.963 104 E HN 0.890 nan 8.360 nan 0.000 0.431 105 G N 3.209 112.027 108.800 0.031 0.000 4.165 105 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.211 105 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.211 105 G C 0.315 175.189 174.900 -0.043 0.000 1.469 105 G CA 0.209 45.307 45.100 -0.003 0.000 0.964 105 G HN 0.647 nan 8.290 nan 0.000 0.613 106 E N 2.127 122.275 120.200 -0.088 0.000 2.502 106 E HA 0.293 4.637 4.350 -0.010 0.000 0.261 106 E C 0.266 176.638 176.600 -0.379 0.000 0.974 106 E CA 0.323 56.582 56.400 -0.236 0.000 0.936 106 E CB 0.116 29.642 29.700 -0.291 0.000 0.926 106 E HN 0.546 nan 8.360 nan 0.000 0.459 107 Q N 2.761 122.350 119.800 -0.352 0.000 2.267 107 Q HA 0.226 4.560 4.340 -0.010 0.000 0.255 107 Q C -1.272 174.473 176.000 -0.426 0.000 0.923 107 Q CA -0.254 55.382 55.803 -0.278 0.000 0.925 107 Q CB 0.945 29.604 28.738 -0.131 0.000 1.195 107 Q HN 0.468 nan 8.270 nan 0.000 0.417 108 Y N 1.084 121.396 120.300 0.021 0.000 2.528 108 Y HA 0.539 5.082 4.550 -0.012 0.000 0.335 108 Y C 0.090 176.013 175.900 0.038 0.000 1.093 108 Y CA -0.896 57.219 58.100 0.025 0.000 1.134 108 Y CB 1.469 39.941 38.460 0.021 0.000 1.253 108 Y HN 0.375 nan 8.280 nan 0.000 0.478 109 M N 3.618 123.346 119.600 0.213 0.000 2.326 109 M HA 0.340 4.813 4.480 -0.010 0.000 0.292 109 M C -1.380 174.997 176.300 0.129 0.000 1.081 109 M CA -0.677 54.704 55.300 0.135 0.000 0.919 109 M CB 1.898 34.568 32.600 0.117 0.000 1.634 109 M HN 0.663 nan 8.290 nan 0.000 0.451 110 F N 2.260 122.155 119.950 -0.091 0.000 2.422 110 F HA 0.952 5.478 4.527 -0.000 0.000 0.333 110 F C -1.046 174.647 175.800 -0.179 0.000 1.095 110 F CA -0.899 56.748 58.000 -0.588 0.000 1.038 110 F CB 0.946 39.385 39.000 -0.935 0.000 1.156 110 F HN 0.507 nan 8.300 nan 0.000 0.483 111 F N 0.873 120.783 119.950 -0.067 0.000 2.773 111 F HA 0.574 5.093 4.527 -0.013 0.000 0.314 111 F C -1.494 174.474 175.800 0.281 0.000 1.160 111 F CA -1.946 56.142 58.000 0.146 0.000 0.920 111 F CB 0.436 39.444 39.000 0.014 0.000 1.323 111 F HN 0.838 nan 8.300 nan 0.000 0.457 112 C N 1.470 121.106 119.300 0.561 0.000 2.341 112 C HA 0.635 5.089 4.460 -0.010 0.000 0.338 112 C C 1.409 176.664 174.990 0.441 0.000 1.257 112 C CA 0.609 59.899 59.018 0.454 0.000 1.883 112 C CB 0.651 28.625 27.740 0.391 0.000 2.334 112 C HN 1.063 nan 8.230 nan 0.000 0.524 113 T N 2.159 116.930 114.554 0.362 0.000 3.107 113 T HA 0.155 4.499 4.350 -0.010 0.000 0.249 113 T C 0.275 175.005 174.700 0.051 0.000 1.096 113 T CA -0.172 62.084 62.100 0.261 0.000 1.012 113 T CB -0.356 68.670 68.868 0.263 0.000 0.977 113 T HN 0.640 nan 8.240 nan 0.000 0.527 114 F N 3.678 123.538 119.950 -0.150 0.000 2.572 114 F HA 0.327 4.844 4.527 -0.016 0.000 0.370 114 F C -2.297 173.109 175.800 -0.657 0.000 1.103 114 F CA -2.454 55.166 58.000 -0.635 0.000 1.286 114 F CB 0.323 38.909 39.000 -0.689 0.000 1.105 114 F HN -0.050 nan 8.300 nan 0.000 0.583 115 P HA 0.011 nan 4.420 nan 0.000 0.252 115 P C 0.492 177.718 177.300 -0.123 0.000 1.147 115 P CA 2.100 64.870 63.100 -0.551 0.000 0.779 115 P CB -0.174 31.102 31.700 -0.706 0.000 0.733 116 G N 2.549 111.329 108.800 -0.033 0.000 2.267 116 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.257 116 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.257 116 G C 1.141 176.165 174.900 0.205 0.000 0.998 116 G CA 0.445 45.595 45.100 0.083 0.000 0.620 116 G HN 0.645 nan 8.290 nan 0.000 0.529 117 H N 1.104 120.236 119.070 0.103 0.000 2.421 117 H HA -0.076 4.476 4.556 -0.005 0.000 0.298 117 H C 2.974 178.336 175.328 0.056 0.000 1.087 117 H CA 1.541 57.643 56.048 0.090 0.000 1.330 117 H CB 0.052 29.904 29.762 0.152 0.000 1.388 117 H HN 0.684 nan 8.280 nan 0.000 0.526 118 S N 0.978 116.792 115.700 0.190 0.000 2.440 118 S HA -0.186 4.278 4.470 -0.010 0.000 0.240 118 S C 2.322 176.943 174.600 0.036 0.000 1.014 118 S CA 0.680 58.945 58.200 0.108 0.000 0.980 118 S CB -0.285 62.923 63.200 0.014 0.000 0.775 118 S HN 0.466 nan 8.310 nan 0.000 0.499 119 A N 1.702 124.541 122.820 0.031 0.000 1.883 119 A HA 0.053 4.367 4.320 -0.010 0.000 0.217 119 A C 2.151 179.734 177.584 -0.001 0.000 1.186 119 A CA 1.892 53.931 52.037 0.003 0.000 0.624 119 A CB -0.579 18.427 19.000 0.010 0.000 0.822 119 A HN 0.574 nan 8.150 nan 0.000 0.444 120 L N -2.029 119.195 121.223 0.002 0.000 2.500 120 L HA 0.277 4.611 4.340 -0.010 0.000 0.219 120 L C 1.181 178.056 176.870 0.007 0.000 1.057 120 L CA 0.206 55.040 54.840 -0.010 0.000 0.854 120 L CB -0.235 41.803 42.059 -0.036 0.000 1.078 120 L HN 0.187 nan 8.230 nan 0.000 0.480 121 M N 2.722 122.323 119.600 0.001 0.000 3.442 121 M HA 0.182 4.656 4.480 -0.010 0.000 0.232 121 M C -0.408 176.047 176.300 0.258 0.000 1.508 121 M CA 0.470 55.788 55.300 0.031 0.000 1.647 121 M CB -0.744 31.722 32.600 -0.223 0.000 1.126 121 M HN 0.165 nan 8.290 nan 0.000 0.557 122 K N -0.105 120.401 120.400 0.176 0.000 2.555 122 K HA 0.928 5.242 4.320 -0.010 0.000 0.279 122 K C -0.879 175.475 176.600 -0.409 0.000 0.986 122 K CA -1.077 55.177 56.287 -0.055 0.000 0.880 122 K CB 1.946 34.424 32.500 -0.036 0.000 1.474 122 K HN 0.290 nan 8.250 nan 0.000 0.433 123 G N -0.204 107.989 108.800 -1.013 0.000 2.600 123 G HA2 0.471 4.425 3.960 -0.010 0.000 0.293 123 G HA3 0.471 4.425 3.960 -0.010 0.000 0.293 123 G C -1.646 172.875 174.900 -0.632 0.000 1.408 123 G CA -0.521 43.988 45.100 -0.985 0.000 0.782 123 G HN 0.599 nan 8.290 nan 0.000 0.482 124 T N -0.718 113.760 114.554 -0.126 0.000 2.902 124 T HA 0.698 5.042 4.350 -0.010 0.000 0.283 124 T C -0.902 173.979 174.700 0.302 0.000 1.009 124 T CA -0.474 61.672 62.100 0.078 0.000 1.051 124 T CB 1.028 69.936 68.868 0.067 0.000 0.999 124 T HN 0.743 nan 8.240 nan 0.000 0.474 125 L N 3.623 125.019 121.223 0.289 0.000 2.438 125 L HA 0.716 5.050 4.340 -0.010 0.000 0.270 125 L C -0.979 176.050 176.870 0.265 0.000 0.972 125 L CA -0.232 54.785 54.840 0.294 0.000 0.831 125 L CB 2.193 44.447 42.059 0.325 0.000 1.273 125 L HN 0.745 nan 8.230 nan 0.000 0.405 126 T N 4.609 119.267 114.554 0.173 0.000 2.900 126 T HA 0.452 4.796 4.350 -0.010 0.000 0.295 126 T C -1.200 173.556 174.700 0.093 0.000 1.044 126 T CA -0.465 61.738 62.100 0.173 0.000 0.995 126 T CB 1.965 70.897 68.868 0.108 0.000 1.072 126 T HN 0.426 nan 8.240 nan 0.000 0.473 127 L N 3.125 124.423 121.223 0.124 0.000 2.257 127 L HA 0.734 5.068 4.340 -0.010 0.000 0.290 127 L C -0.152 176.748 176.870 0.050 0.000 1.044 127 L CA 0.226 55.100 54.840 0.057 0.000 0.810 127 L CB 0.238 42.349 42.059 0.087 0.000 1.193 127 L HN 0.653 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.415 120.400 0.025 0.000 2.780 128 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.517 32.500 0.028 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543