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 5azu_1_D 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 0.000 177.528 177.584 -0.093 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 E N -1.509 118.657 120.200 -0.056 0.000 5.041 2 E HA -0.136 4.215 4.350 0.001 0.000 0.185 2 E C 0.180 176.716 176.600 -0.107 0.000 1.775 2 E CA 1.196 57.569 56.400 -0.047 0.000 1.128 2 E CB -1.877 27.795 29.700 -0.047 0.000 1.025 2 E HN 2.325 nan 8.360 nan 0.000 0.332 3 c N 2.011 120.580 118.600 -0.052 0.000 4.356 3 c HA -0.110 4.461 4.570 0.001 0.000 0.296 3 c C 0.649 174.348 174.090 -0.651 0.000 1.424 3 c CA 1.018 57.282 56.329 -0.109 0.000 2.000 3 c CB -2.971 39.492 42.510 -0.078 0.000 1.262 3 c HN 1.228 nan 8.230 nan 0.000 0.789 4 S N -2.632 112.601 115.700 -0.778 0.000 2.587 4 S HA 0.824 5.294 4.470 0.001 0.000 0.269 4 S C -1.196 173.023 174.600 -0.635 0.000 1.154 4 S CA -0.212 57.417 58.200 -0.952 0.000 0.824 4 S CB 2.136 65.028 63.200 -0.514 0.000 1.118 4 S HN 1.482 nan 8.310 nan 0.000 0.462 5 V N 0.589 120.173 119.914 -0.550 0.000 3.012 5 V HA 0.648 4.769 4.120 0.001 0.000 0.307 5 V C -2.163 173.757 176.094 -0.289 0.000 1.166 5 V CA -0.585 61.548 62.300 -0.278 0.000 0.974 5 V CB 2.335 34.086 31.823 -0.120 0.000 1.040 5 V HN 1.066 nan 8.190 nan 0.000 0.428 6 D N 4.702 124.983 120.400 -0.199 0.000 2.308 6 D HA 0.651 5.291 4.640 0.001 0.000 0.242 6 D C -0.572 175.638 176.300 -0.150 0.000 1.059 6 D CA 0.231 54.127 54.000 -0.173 0.000 0.830 6 D CB 2.099 42.830 40.800 -0.115 0.000 1.161 6 D HN 0.660 nan 8.370 nan 0.000 0.494 7 I N 0.699 121.172 120.570 -0.162 0.000 2.828 7 I HA 0.372 4.542 4.170 0.001 0.000 0.302 7 I C -1.505 174.614 176.117 0.004 0.000 1.101 7 I CA -0.589 60.644 61.300 -0.111 0.000 1.031 7 I CB 1.707 39.534 38.000 -0.289 0.000 1.231 7 I HN 0.177 nan 8.210 nan 0.000 0.427 8 Q N 4.128 123.985 119.800 0.096 0.000 2.356 8 Q HA 0.585 4.926 4.340 0.001 0.000 0.270 8 Q C -0.786 175.329 176.000 0.192 0.000 1.058 8 Q CA -0.932 54.944 55.803 0.122 0.000 0.802 8 Q CB 2.353 31.133 28.738 0.069 0.000 1.303 8 Q HN 0.824 nan 8.270 nan 0.000 0.444 9 G N 1.814 110.666 108.800 0.086 0.000 2.417 9 G HA2 0.443 4.403 3.960 0.001 0.000 0.320 9 G HA3 0.443 4.403 3.960 0.001 0.000 0.320 9 G C -0.611 174.077 174.900 -0.353 0.000 1.204 9 G CA -0.373 44.578 45.100 -0.249 0.000 0.923 9 G HN 0.633 nan 8.290 nan 0.000 0.466 10 N N 0.330 118.832 118.700 -0.330 0.000 2.776 10 N HA 0.289 5.030 4.740 0.001 0.000 0.319 10 N C 0.042 175.522 175.510 -0.050 0.000 1.316 10 N CA -0.921 52.027 53.050 -0.169 0.000 0.890 10 N CB 0.880 39.319 38.487 -0.079 0.000 1.165 10 N HN 0.158 nan 8.380 nan 0.000 0.596 11 D N -0.947 119.470 120.400 0.028 0.000 2.349 11 D HA -0.008 4.633 4.640 0.001 0.000 0.224 11 D C 0.309 176.600 176.300 -0.015 0.000 1.029 11 D CA 0.613 54.646 54.000 0.056 0.000 0.879 11 D CB 0.108 40.950 40.800 0.069 0.000 0.906 11 D HN 0.458 nan 8.370 nan 0.000 0.528 12 Q N -0.308 119.459 119.800 -0.056 0.000 2.220 12 Q HA 0.206 4.546 4.340 0.001 0.000 0.205 12 Q C 0.396 176.303 176.000 -0.154 0.000 0.865 12 Q CA -0.225 55.528 55.803 -0.083 0.000 0.960 12 Q CB 0.482 29.183 28.738 -0.062 0.000 1.097 12 Q HN 0.314 nan 8.270 nan 0.000 0.493 13 M N 0.697 120.161 119.600 -0.228 0.000 2.297 13 M HA -0.265 4.216 4.480 0.001 0.000 0.200 13 M C -0.811 175.257 176.300 -0.386 0.000 0.414 13 M CA 0.958 56.013 55.300 -0.408 0.000 0.449 13 M CB -1.746 30.567 32.600 -0.477 0.000 1.436 13 M HN 0.150 nan 8.290 nan 0.000 0.912 14 Q N -0.549 119.034 119.800 -0.362 0.000 2.394 14 Q HA 0.771 5.111 4.340 0.001 0.000 0.273 14 Q C -0.887 174.952 176.000 -0.269 0.000 1.089 14 Q CA -0.833 54.822 55.803 -0.246 0.000 0.812 14 Q CB 2.101 30.780 28.738 -0.100 0.000 1.353 14 Q HN 0.197 nan 8.270 nan 0.000 0.438 15 F N 1.621 121.540 119.950 -0.051 0.000 2.403 15 F HA 0.206 4.734 4.527 0.001 0.000 0.326 15 F C 1.294 177.119 175.800 0.042 0.000 1.081 15 F CA -0.988 57.025 58.000 0.022 0.000 1.041 15 F CB 0.838 39.958 39.000 0.199 0.000 1.234 15 F HN 0.580 nan 8.300 nan 0.000 0.503 16 N N -0.333 118.528 118.700 0.268 0.000 2.314 16 N HA 0.008 4.749 4.740 0.001 0.000 0.200 16 N C -0.189 175.413 175.510 0.155 0.000 1.135 16 N CA 0.235 53.377 53.050 0.154 0.000 0.835 16 N CB 0.323 38.866 38.487 0.095 0.000 0.989 16 N HN 0.521 nan 8.380 nan 0.000 0.478 17 T N -0.762 113.927 114.554 0.225 0.000 2.889 17 T HA 0.393 4.744 4.350 0.001 0.000 0.315 17 T C -0.776 174.140 174.700 0.360 0.000 1.291 17 T CA -0.730 61.503 62.100 0.221 0.000 1.028 17 T CB 0.787 69.750 68.868 0.159 0.000 1.235 17 T HN 0.189 nan 8.240 nan 0.000 0.491 18 N N 1.152 120.021 118.700 0.282 0.000 2.184 18 N HA 0.533 5.274 4.740 0.001 0.000 0.206 18 N C -0.321 175.325 175.510 0.226 0.000 1.151 18 N CA -0.447 52.732 53.050 0.214 0.000 0.878 18 N CB 1.291 39.835 38.487 0.096 0.000 1.014 18 N HN 0.658 nan 8.380 nan 0.000 0.512 19 A N 0.908 123.929 122.820 0.336 0.000 2.488 19 A HA 0.643 4.963 4.320 0.001 0.000 0.295 19 A C -1.468 176.297 177.584 0.302 0.000 1.045 19 A CA -0.494 51.730 52.037 0.311 0.000 0.703 19 A CB 1.121 20.220 19.000 0.165 0.000 1.271 19 A HN 0.073 nan 8.150 nan 0.000 0.400 20 I N 1.795 122.562 120.570 0.328 0.000 2.569 20 I HA 0.581 4.752 4.170 0.001 0.000 0.296 20 I C 0.016 176.207 176.117 0.123 0.000 1.028 20 I CA -0.567 60.849 61.300 0.192 0.000 1.082 20 I CB 2.792 40.889 38.000 0.161 0.000 1.264 20 I HN 0.748 nan 8.210 nan 0.000 0.429 21 T N 2.466 117.059 114.554 0.064 0.000 2.841 21 T HA 0.687 5.037 4.350 0.001 0.000 0.283 21 T C -0.617 174.019 174.700 -0.107 0.000 1.000 21 T CA -0.766 61.339 62.100 0.007 0.000 0.977 21 T CB 1.823 70.714 68.868 0.038 0.000 0.979 21 T HN 0.172 nan 8.240 nan 0.000 0.446 22 V N 2.707 122.492 119.914 -0.216 0.000 2.417 22 V HA 0.364 4.485 4.120 0.001 0.000 0.291 22 V C -0.011 176.006 176.094 -0.128 0.000 1.024 22 V CA -0.831 61.230 62.300 -0.398 0.000 0.861 22 V CB 1.561 33.016 31.823 -0.613 0.000 0.985 22 V HN 0.983 nan 8.190 nan 0.000 0.436 23 D N 3.619 124.001 120.400 -0.030 0.000 2.348 23 D HA 0.065 4.705 4.640 0.001 0.000 0.253 23 D C 1.045 177.342 176.300 -0.005 0.000 1.161 23 D CA 0.019 54.023 54.000 0.006 0.000 0.876 23 D CB 1.272 42.095 40.800 0.039 0.000 1.160 23 D HN 0.592 nan 8.370 nan 0.000 0.459 24 K N 1.805 122.204 120.400 -0.003 0.000 2.281 24 K HA -0.155 4.165 4.320 0.001 0.000 0.203 24 K C 1.511 178.113 176.600 0.004 0.000 1.046 24 K CA 1.300 57.588 56.287 0.001 0.000 0.938 24 K CB 0.128 32.634 32.500 0.009 0.000 0.737 24 K HN 0.411 nan 8.250 nan 0.000 0.458 25 S N -0.497 115.207 115.700 0.007 0.000 2.522 25 S HA -0.004 4.467 4.470 0.001 0.000 0.227 25 S C 0.799 175.401 174.600 0.004 0.000 0.986 25 S CA -0.116 58.087 58.200 0.006 0.000 0.929 25 S CB -0.539 62.665 63.200 0.006 0.000 0.769 25 S HN 0.203 nan 8.310 nan 0.000 0.529 26 c N 3.228 121.834 118.600 0.010 0.000 2.576 26 c HA 0.322 4.892 4.570 0.001 0.000 0.401 26 c C 1.858 175.942 174.090 -0.011 0.000 1.314 26 c CA -0.586 55.748 56.329 0.008 0.000 1.855 26 c CB 0.143 42.687 42.510 0.056 0.000 2.537 26 c HN 0.608 nan 8.230 nan 0.000 0.578 27 K N 1.806 122.193 120.400 -0.022 0.000 2.103 27 K HA -0.043 4.278 4.320 0.001 0.000 0.204 27 K C 0.581 177.153 176.600 -0.047 0.000 1.052 27 K CA 1.335 57.607 56.287 -0.025 0.000 0.945 27 K CB 0.204 32.690 32.500 -0.024 0.000 0.722 27 K HN 0.767 nan 8.250 nan 0.000 0.443 28 Q N -1.162 118.593 119.800 -0.075 0.000 2.484 28 Q HA 0.364 4.704 4.340 0.001 0.000 0.285 28 Q C -1.692 174.208 176.000 -0.166 0.000 1.097 28 Q CA -0.890 54.827 55.803 -0.144 0.000 0.802 28 Q CB 2.092 30.751 28.738 -0.133 0.000 1.444 28 Q HN 0.023 nan 8.270 nan 0.000 0.429 29 F N 0.026 119.617 119.950 -0.597 0.000 2.578 29 F HA 0.510 5.037 4.527 0.001 0.000 0.311 29 F C -1.132 174.299 175.800 -0.614 0.000 1.094 29 F CA -0.228 57.404 58.000 -0.612 0.000 0.923 29 F CB 2.254 40.795 39.000 -0.764 0.000 1.230 29 F HN 0.356 nan 8.300 nan 0.000 0.450 30 T N 4.658 118.735 114.554 -0.795 0.000 2.829 30 T HA 0.632 4.983 4.350 0.001 0.000 0.280 30 T C -1.161 173.147 174.700 -0.653 0.000 0.999 30 T CA -0.618 61.157 62.100 -0.543 0.000 0.983 30 T CB 1.764 70.382 68.868 -0.417 0.000 0.968 30 T HN 0.351 nan 8.240 nan 0.000 0.446 31 V N 4.056 123.697 119.914 -0.455 0.000 2.459 31 V HA 0.461 4.582 4.120 0.001 0.000 0.295 31 V C -0.444 175.393 176.094 -0.428 0.000 1.029 31 V CA -0.960 60.992 62.300 -0.581 0.000 0.874 31 V CB 1.664 32.870 31.823 -1.029 0.000 0.985 31 V HN 0.804 nan 8.190 nan 0.000 0.438 32 N N 4.474 122.955 118.700 -0.365 0.000 2.479 32 N HA 0.442 5.182 4.740 0.001 0.000 0.261 32 N C -1.091 174.305 175.510 -0.191 0.000 0.979 32 N CA -0.403 52.510 53.050 -0.230 0.000 0.930 32 N CB 2.525 40.901 38.487 -0.185 0.000 1.172 32 N HN 0.502 nan 8.380 nan 0.000 0.499 33 L N 2.242 123.393 121.223 -0.121 0.000 2.295 33 L HA 0.532 4.872 4.340 0.001 0.000 0.285 33 L C -0.013 176.886 176.870 0.047 0.000 1.035 33 L CA -0.152 54.672 54.840 -0.027 0.000 0.806 33 L CB 1.145 43.235 42.059 0.052 0.000 1.214 33 L HN 0.525 nan 8.230 nan 0.000 0.426 34 S N 2.562 118.309 115.700 0.079 0.000 2.632 34 S HA 0.526 4.996 4.470 0.001 0.000 0.289 34 S C -0.958 173.756 174.600 0.189 0.000 1.115 34 S CA -0.738 57.531 58.200 0.115 0.000 0.889 34 S CB 1.461 64.702 63.200 0.069 0.000 1.116 34 S HN 0.730 nan 8.310 nan 0.000 0.486 35 H N 2.495 121.626 119.070 0.102 0.000 2.725 35 H HA 0.414 4.970 4.556 0.001 0.000 0.283 35 H C -2.253 173.121 175.328 0.077 0.000 1.110 35 H CA -2.172 53.950 56.048 0.123 0.000 1.289 35 H CB 1.681 31.513 29.762 0.116 0.000 1.400 35 H HN 0.467 nan 8.280 nan 0.000 0.493 36 P HA 0.053 nan 4.420 nan 0.000 0.241 36 P C 0.872 178.277 177.300 0.175 0.000 1.191 36 P CA 0.185 63.375 63.100 0.151 0.000 0.771 36 P CB 0.559 32.309 31.700 0.084 0.000 0.929 37 G N 0.788 109.777 108.800 0.316 0.000 2.553 37 G HA2 0.057 4.017 3.960 0.001 0.000 0.278 37 G HA3 0.057 4.017 3.960 0.001 0.000 0.278 37 G C 0.312 175.292 174.900 0.133 0.000 1.349 37 G CA -0.345 44.895 45.100 0.233 0.000 1.037 37 G HN 0.065 nan 8.290 nan 0.000 0.508 38 N N -1.693 117.050 118.700 0.072 0.000 2.171 38 N HA 0.217 4.957 4.740 0.001 0.000 0.212 38 N C 0.014 175.509 175.510 -0.025 0.000 1.184 38 N CA -0.190 52.865 53.050 0.008 0.000 0.888 38 N CB 0.516 39.011 38.487 0.013 0.000 1.038 38 N HN 0.200 nan 8.380 nan 0.000 0.517 39 L N 2.182 123.394 121.223 -0.018 0.000 2.350 39 L HA 0.434 4.774 4.340 0.001 0.000 0.275 39 L C -1.908 174.878 176.870 -0.140 0.000 1.099 39 L CA -1.882 52.931 54.840 -0.046 0.000 0.808 39 L CB 0.826 42.882 42.059 -0.005 0.000 1.149 39 L HN -0.067 nan 8.230 nan 0.000 0.442 40 P HA -0.000 nan 4.420 nan 0.000 0.273 40 P C 0.022 177.259 177.300 -0.105 0.000 1.250 40 P CA -0.471 62.565 63.100 -0.108 0.000 0.793 40 P CB 0.912 32.585 31.700 -0.045 0.000 1.011 41 K N 1.484 121.840 120.400 -0.072 0.000 2.113 41 K HA -0.190 4.130 4.320 0.001 0.000 0.208 41 K C 1.552 178.218 176.600 0.111 0.000 1.047 41 K CA 1.939 58.222 56.287 -0.006 0.000 0.928 41 K CB -0.375 32.147 32.500 0.036 0.000 0.716 41 K HN 0.494 nan 8.250 nan 0.000 0.446 42 N N 0.171 118.947 118.700 0.127 0.000 2.459 42 N HA -0.095 4.645 4.740 0.001 0.000 0.181 42 N C 1.514 177.193 175.510 0.281 0.000 1.046 42 N CA 0.987 54.179 53.050 0.236 0.000 0.904 42 N CB -0.028 38.545 38.487 0.144 0.000 0.964 42 N HN 0.055 nan 8.380 nan 0.000 0.444 43 V N -0.422 119.548 119.914 0.094 0.000 2.922 43 V HA 0.215 4.335 4.120 0.001 0.000 0.242 43 V C 1.067 177.038 176.094 -0.206 0.000 1.094 43 V CA 0.757 63.081 62.300 0.041 0.000 1.106 43 V CB -0.122 31.710 31.823 0.016 0.000 0.799 43 V HN 0.245 nan 8.190 nan 0.000 0.474 44 M N 0.919 120.315 119.600 -0.339 0.000 3.637 44 M HA 0.517 4.998 4.480 0.001 0.000 0.452 44 M C 0.309 176.251 176.300 -0.597 0.000 1.718 44 M CA -0.450 54.587 55.300 -0.439 0.000 0.690 44 M CB 0.263 32.791 32.600 -0.121 0.000 1.448 44 M HN 0.154 nan 8.290 nan 0.000 0.524 45 G N 0.615 108.991 108.800 -0.707 0.000 2.491 45 G HA2 0.406 4.366 3.960 0.001 0.000 0.242 45 G HA3 0.406 4.366 3.960 0.001 0.000 0.242 45 G C -0.811 173.870 174.900 -0.366 0.000 1.266 45 G CA -0.035 44.885 45.100 -0.301 0.000 0.844 45 G HN 0.590 nan 8.290 nan 0.000 0.571 46 H N 0.539 119.737 119.070 0.214 0.000 2.768 46 H HA 0.425 4.981 4.556 0.001 0.000 0.371 46 H C -0.160 175.343 175.328 0.292 0.000 1.151 46 H CA -0.848 55.333 56.048 0.221 0.000 1.165 46 H CB 2.366 32.209 29.762 0.134 0.000 1.722 46 H HN 0.692 nan 8.280 nan 0.000 0.543 47 N N 0.174 119.153 118.700 0.466 0.000 2.697 47 N HA 0.251 4.992 4.740 0.001 0.000 0.272 47 N C -1.587 174.250 175.510 0.546 0.000 1.381 47 N CA -0.985 52.324 53.050 0.432 0.000 0.797 47 N CB 1.845 40.537 38.487 0.341 0.000 1.523 47 N HN 0.651 nan 8.380 nan 0.000 0.518 48 W N 0.868 122.319 121.300 0.251 0.000 2.619 48 W HA 0.710 5.370 4.660 0.001 0.000 0.327 48 W C -1.937 174.599 176.519 0.028 0.000 1.027 48 W CA -0.545 56.893 57.345 0.155 0.000 1.233 48 W CB 1.200 30.656 29.460 -0.006 0.000 1.370 48 W HN 0.349 nan 8.180 nan 0.000 0.453 49 V N 7.380 126.973 119.914 -0.535 0.000 2.656 49 V HA 0.516 4.636 4.120 0.001 0.000 0.307 49 V C -1.082 174.297 176.094 -1.192 0.000 1.051 49 V CA -1.024 60.893 62.300 -0.638 0.000 0.893 49 V CB 1.688 33.133 31.823 -0.631 0.000 0.999 49 V HN 0.441 nan 8.190 nan 0.000 0.426 50 L N 4.618 125.352 121.223 -0.816 0.000 2.341 50 L HA 0.924 5.265 4.340 0.001 0.000 0.278 50 L C -0.042 176.680 176.870 -0.247 0.000 1.005 50 L CA 0.549 54.998 54.840 -0.653 0.000 0.818 50 L CB 1.944 43.641 42.059 -0.603 0.000 1.259 50 L HN 0.917 nan 8.230 nan 0.000 0.418 51 S N 0.994 116.699 115.700 0.008 0.000 2.688 51 S HA 0.708 5.179 4.470 0.001 0.000 0.275 51 S C -0.409 174.344 174.600 0.256 0.000 1.175 51 S CA -0.172 58.127 58.200 0.165 0.000 0.818 51 S CB 1.008 64.368 63.200 0.267 0.000 1.157 51 S HN 0.855 nan 8.310 nan 0.000 0.482 52 T N -0.979 113.695 114.554 0.201 0.000 2.860 52 T HA 0.579 4.929 4.350 0.001 0.000 0.299 52 T C 1.598 176.314 174.700 0.027 0.000 1.045 52 T CA -0.196 61.944 62.100 0.067 0.000 1.071 52 T CB 0.484 69.337 68.868 -0.026 0.000 0.985 52 T HN 1.312 nan 8.240 nan 0.000 0.537 53 A N 1.602 124.391 122.820 -0.051 0.000 1.972 53 A HA 0.181 4.502 4.320 0.001 0.000 0.219 53 A C 2.621 180.164 177.584 -0.069 0.000 1.169 53 A CA 1.581 53.586 52.037 -0.054 0.000 0.635 53 A CB -1.444 17.510 19.000 -0.077 0.000 0.810 53 A HN 1.232 nan 8.150 nan 0.000 0.446 54 A N -0.349 122.432 122.820 -0.066 0.000 1.972 54 A HA -0.142 4.179 4.320 0.001 0.000 0.219 54 A C 1.596 179.151 177.584 -0.049 0.000 1.169 54 A CA 1.780 53.782 52.037 -0.058 0.000 0.635 54 A CB -0.337 18.633 19.000 -0.051 0.000 0.810 54 A HN 0.439 nan 8.150 nan 0.000 0.446 55 D N -1.292 119.092 120.400 -0.026 0.000 2.354 55 D HA 0.020 4.661 4.640 0.001 0.000 0.209 55 D C 1.718 177.993 176.300 -0.042 0.000 1.015 55 D CA 0.464 54.458 54.000 -0.011 0.000 0.867 55 D CB -0.135 40.687 40.800 0.036 0.000 0.933 55 D HN 0.550 nan 8.370 nan 0.000 0.520 56 M N 0.470 120.001 119.600 -0.113 0.000 2.073 56 M HA -0.323 4.157 4.480 0.001 0.000 0.258 56 M C 2.094 178.156 176.300 -0.396 0.000 1.070 56 M CA 1.728 56.791 55.300 -0.395 0.000 1.103 56 M CB 0.121 32.389 32.600 -0.553 0.000 1.321 56 M HN -0.181 nan 8.290 nan 0.000 0.405 57 Q N 0.110 119.756 119.800 -0.256 0.000 2.096 57 Q HA -0.080 4.260 4.340 0.001 0.000 0.204 57 Q C 1.896 177.825 176.000 -0.119 0.000 0.982 57 Q CA 2.355 58.044 55.803 -0.189 0.000 0.850 57 Q CB -0.954 27.704 28.738 -0.134 0.000 0.901 57 Q HN 0.700 nan 8.270 nan 0.000 0.422 58 G N -0.929 107.824 108.800 -0.078 0.000 2.408 58 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 58 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 58 G C 1.443 176.332 174.900 -0.018 0.000 1.150 58 G CA 0.879 45.956 45.100 -0.039 0.000 0.776 58 G HN 0.302 nan 8.290 nan 0.000 0.542 59 V N 0.495 120.407 119.914 -0.004 0.000 2.295 59 V HA -0.168 3.953 4.120 0.001 0.000 0.246 59 V C 3.008 179.142 176.094 0.066 0.000 1.049 59 V CA 1.467 63.806 62.300 0.065 0.000 1.024 59 V CB -0.363 31.573 31.823 0.188 0.000 0.648 59 V HN 0.243 nan 8.190 nan 0.000 0.447 60 V N -0.125 119.781 119.914 -0.014 0.000 2.295 60 V HA -0.285 3.836 4.120 0.001 0.000 0.246 60 V C 2.584 178.674 176.094 -0.007 0.000 1.049 60 V CA 2.713 65.007 62.300 -0.010 0.000 1.024 60 V CB -0.975 30.768 31.823 -0.132 0.000 0.648 60 V HN 0.622 nan 8.190 nan 0.000 0.447 61 T N -0.356 114.180 114.554 -0.029 0.000 2.674 61 T HA -0.198 4.153 4.350 0.001 0.000 0.265 61 T C 1.643 176.344 174.700 0.001 0.000 1.039 61 T CA 1.762 63.850 62.100 -0.019 0.000 1.150 61 T CB -0.395 68.456 68.868 -0.028 0.000 0.864 61 T HN 0.468 nan 8.240 nan 0.000 0.427 62 D N 0.694 121.099 120.400 0.007 0.000 2.219 62 D HA 0.017 4.657 4.640 0.001 0.000 0.205 62 D C 2.313 178.630 176.300 0.030 0.000 0.970 62 D CA 0.879 54.888 54.000 0.014 0.000 0.851 62 D CB -0.682 40.124 40.800 0.011 0.000 0.943 62 D HN 0.479 nan 8.370 nan 0.000 0.488 63 G N 0.992 109.822 108.800 0.051 0.000 2.418 63 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 63 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 63 G C 1.596 176.575 174.900 0.133 0.000 1.158 63 G CA 0.732 45.885 45.100 0.088 0.000 0.771 63 G HN 0.221 nan 8.290 nan 0.000 0.545 64 M N 0.877 120.533 119.600 0.093 0.000 2.086 64 M HA 0.032 4.513 4.480 0.001 0.000 0.261 64 M C 2.769 179.130 176.300 0.101 0.000 1.067 64 M CA 1.884 57.247 55.300 0.105 0.000 1.116 64 M CB -0.107 32.495 32.600 0.002 0.000 1.348 64 M HN 0.260 nan 8.290 nan 0.000 0.407 65 A N -0.530 122.316 122.820 0.044 0.000 1.972 65 A HA -0.143 4.178 4.320 0.001 0.000 0.219 65 A C 2.089 179.674 177.584 0.001 0.000 1.169 65 A CA 2.149 54.196 52.037 0.018 0.000 0.635 65 A CB -0.894 18.109 19.000 0.006 0.000 0.810 65 A HN 0.637 nan 8.150 nan 0.000 0.446 66 S N -1.035 114.664 115.700 -0.003 0.000 2.402 66 S HA 0.326 4.797 4.470 0.001 0.000 0.229 66 S C 1.312 175.841 174.600 -0.118 0.000 1.021 66 S CA 0.846 59.018 58.200 -0.047 0.000 0.974 66 S CB -0.732 62.441 63.200 -0.045 0.000 0.800 66 S HN 1.806 nan 8.310 nan 0.000 0.484 67 G N 0.876 109.582 108.800 -0.157 0.000 2.796 67 G HA2 -0.151 3.810 3.960 0.001 0.000 0.571 67 G HA3 -0.151 3.810 3.960 0.001 0.000 0.571 67 G C 0.184 174.533 174.900 -0.918 0.000 1.370 67 G CA -0.285 44.565 45.100 -0.417 0.000 0.856 67 G HN 0.363 nan 8.290 nan 0.000 0.538 68 L N 0.554 121.130 121.223 -1.078 0.000 2.026 68 L HA -0.245 4.096 4.340 0.001 0.000 0.231 68 L C 2.862 179.458 176.870 -0.456 0.000 1.095 68 L CA 3.667 58.004 54.840 -0.839 0.000 0.810 68 L CB -0.642 41.218 42.059 -0.332 0.000 0.909 68 L HN 0.944 nan 8.230 nan 0.000 0.444 69 D N -1.233 118.997 120.400 -0.283 0.000 2.264 69 D HA -0.219 4.421 4.640 0.001 0.000 0.208 69 D C 1.384 177.597 176.300 -0.145 0.000 0.966 69 D CA 1.314 55.218 54.000 -0.159 0.000 0.864 69 D CB -0.346 40.389 40.800 -0.109 0.000 0.933 69 D HN 0.483 nan 8.370 nan 0.000 0.499 70 K N 0.194 120.475 120.400 -0.199 0.000 2.493 70 K HA 0.054 4.375 4.320 0.001 0.000 0.207 70 K C -0.532 175.992 176.600 -0.127 0.000 1.033 70 K CA -0.176 56.033 56.287 -0.131 0.000 1.161 70 K CB 0.523 32.955 32.500 -0.113 0.000 0.873 70 K HN -0.189 nan 8.250 nan 0.000 0.491 71 D N 0.115 120.418 120.400 -0.162 0.000 2.882 71 D HA -0.223 4.417 4.640 0.001 0.000 0.229 71 D C -0.925 175.417 176.300 0.071 0.000 1.167 71 D CA 0.941 54.922 54.000 -0.032 0.000 0.759 71 D CB -1.579 39.261 40.800 0.067 0.000 1.088 71 D HN 0.380 nan 8.370 nan 0.000 0.425 72 Y N -2.694 117.584 120.300 -0.036 0.000 3.168 72 Y HA -0.266 4.284 4.550 0.001 0.000 0.207 72 Y C 0.371 176.252 175.900 -0.032 0.000 1.280 72 Y CA 0.523 58.590 58.100 -0.054 0.000 1.235 72 Y CB -1.504 36.904 38.460 -0.086 0.000 1.370 72 Y HN 0.339 nan 8.280 nan 0.000 0.537 73 L N 0.041 121.280 121.223 0.028 0.000 2.455 73 L HA 0.361 4.702 4.340 0.001 0.000 0.264 73 L C 0.124 176.971 176.870 -0.038 0.000 0.968 73 L CA -1.156 53.673 54.840 -0.018 0.000 0.827 73 L CB 2.197 44.175 42.059 -0.135 0.000 1.317 73 L HN 0.024 nan 8.230 nan 0.000 0.407 74 K N 3.724 124.111 120.400 -0.021 0.000 2.416 74 K HA 0.191 4.511 4.320 0.001 0.000 0.283 74 K C -2.272 174.310 176.600 -0.030 0.000 1.037 74 K CA -1.313 54.963 56.287 -0.019 0.000 0.995 74 K CB 0.699 33.197 32.500 -0.003 0.000 0.938 74 K HN 0.175 nan 8.250 nan 0.000 0.475 75 P HA -0.071 nan 4.420 nan 0.000 0.262 75 P C -1.163 176.138 177.300 0.002 0.000 1.182 75 P CA 0.414 63.507 63.100 -0.012 0.000 0.761 75 P CB 0.357 32.053 31.700 -0.007 0.000 0.795 76 D N -0.178 120.232 120.400 0.017 0.000 2.723 76 D HA -0.181 4.460 4.640 0.001 0.000 0.236 76 D C -0.118 176.197 176.300 0.025 0.000 1.138 76 D CA 1.006 55.025 54.000 0.030 0.000 0.676 76 D CB -1.092 39.725 40.800 0.027 0.000 1.069 76 D HN 0.461 nan 8.370 nan 0.000 0.430 77 D N 0.408 120.818 120.400 0.017 0.000 2.371 77 D HA 0.083 4.723 4.640 0.001 0.000 0.256 77 D C 1.296 177.616 176.300 0.034 0.000 1.193 77 D CA 0.316 54.328 54.000 0.020 0.000 0.881 77 D CB 0.856 41.662 40.800 0.011 0.000 1.143 77 D HN 0.147 nan 8.370 nan 0.000 0.473 78 S N 3.811 119.531 115.700 0.034 0.000 2.481 78 S HA -0.076 4.395 4.470 0.001 0.000 0.231 78 S C 1.501 176.128 174.600 0.045 0.000 0.996 78 S CA 0.296 58.519 58.200 0.039 0.000 0.942 78 S CB 0.062 63.281 63.200 0.033 0.000 0.768 78 S HN 0.507 nan 8.310 nan 0.000 0.520 79 R N 0.660 121.188 120.500 0.047 0.000 2.275 79 R HA 0.228 4.569 4.340 0.001 0.000 0.199 79 R C -0.286 176.054 176.300 0.067 0.000 0.989 79 R CA 0.159 56.294 56.100 0.057 0.000 1.016 79 R CB -0.099 30.236 30.300 0.057 0.000 0.918 79 R HN 0.263 nan 8.270 nan 0.000 0.473 80 V N 1.948 121.897 119.914 0.060 0.000 2.389 80 V HA 0.066 4.186 4.120 0.001 0.000 0.264 80 V C 1.385 177.503 176.094 0.040 0.000 1.049 80 V CA 0.028 62.359 62.300 0.051 0.000 0.932 80 V CB 1.135 32.992 31.823 0.057 0.000 1.011 80 V HN 0.184 nan 8.190 nan 0.000 0.475 81 I N 3.798 124.355 120.570 -0.022 0.000 2.286 81 I HA 0.129 4.300 4.170 0.001 0.000 0.245 81 I C 1.092 177.153 176.117 -0.093 0.000 1.104 81 I CA 1.336 62.588 61.300 -0.080 0.000 1.397 81 I CB 0.098 37.980 38.000 -0.196 0.000 1.072 81 I HN 0.718 nan 8.210 nan 0.000 0.417 82 A N -0.412 122.352 122.820 -0.093 0.000 2.608 82 A HA 0.679 5.000 4.320 0.001 0.000 0.292 82 A C -1.401 176.261 177.584 0.129 0.000 1.066 82 A CA -0.508 51.530 52.037 0.002 0.000 0.676 82 A CB 0.885 19.854 19.000 -0.050 0.000 1.277 82 A HN 0.455 nan 8.150 nan 0.000 0.413 83 H N -1.646 117.509 119.070 0.140 0.000 3.042 83 H HA 0.784 5.340 4.556 0.001 0.000 0.346 83 H C -0.159 175.296 175.328 0.212 0.000 1.294 83 H CA -0.190 55.965 56.048 0.178 0.000 1.141 83 H CB 0.832 30.637 29.762 0.073 0.000 1.872 83 H HN 0.886 nan 8.280 nan 0.000 0.541 84 T N -1.059 113.682 114.554 0.312 0.000 2.852 84 T HA 0.434 4.784 4.350 0.001 0.000 0.281 84 T C 0.199 175.083 174.700 0.306 0.000 0.993 84 T CA -1.164 61.059 62.100 0.205 0.000 0.933 84 T CB 0.961 69.962 68.868 0.221 0.000 1.187 84 T HN 0.639 nan 8.240 nan 0.000 0.559 85 K N -0.360 120.169 120.400 0.215 0.000 2.120 85 K HA 0.448 4.768 4.320 0.001 0.000 0.245 85 K C -0.457 176.280 176.600 0.229 0.000 1.024 85 K CA -0.789 55.627 56.287 0.214 0.000 0.906 85 K CB 0.285 32.870 32.500 0.142 0.000 1.051 85 K HN 0.402 nan 8.250 nan 0.000 0.491 86 L N 2.885 124.237 121.223 0.214 0.000 2.290 86 L HA 0.348 4.689 4.340 0.001 0.000 0.284 86 L C -0.581 176.403 176.870 0.191 0.000 1.078 86 L CA 0.102 55.086 54.840 0.240 0.000 0.815 86 L CB 0.257 42.473 42.059 0.263 0.000 1.162 86 L HN 0.484 nan 8.230 nan 0.000 0.435 87 I N 1.591 122.280 120.570 0.199 0.000 2.846 87 I HA 0.968 5.138 4.170 0.001 0.000 0.307 87 I C 0.203 176.382 176.117 0.104 0.000 1.053 87 I CA -0.688 60.700 61.300 0.147 0.000 1.050 87 I CB 1.927 40.027 38.000 0.167 0.000 1.239 87 I HN 0.601 nan 8.210 nan 0.000 0.439 88 G N 1.090 109.873 108.800 -0.028 0.000 2.887 88 G HA2 0.429 4.389 3.960 0.001 0.000 0.277 88 G HA3 0.429 4.389 3.960 0.001 0.000 0.277 88 G C -0.756 173.838 174.900 -0.509 0.000 1.346 88 G CA -0.786 44.148 45.100 -0.276 0.000 1.058 88 G HN 0.803 nan 8.290 nan 0.000 0.535 89 S N -1.102 114.169 115.700 -0.715 0.000 2.642 89 S HA 0.337 4.807 4.470 0.001 0.000 0.308 89 S C 1.730 176.238 174.600 -0.153 0.000 1.255 89 S CA 1.546 59.478 58.200 -0.447 0.000 1.057 89 S CB -0.304 62.745 63.200 -0.251 0.000 0.785 89 S HN 2.433 nan 8.310 nan 0.000 0.500 90 G N 3.420 112.198 108.800 -0.036 0.000 2.212 90 G HA2 -0.236 3.725 3.960 0.001 0.000 0.266 90 G HA3 -0.236 3.725 3.960 0.001 0.000 0.266 90 G C 0.002 174.914 174.900 0.019 0.000 0.978 90 G CA 0.657 45.760 45.100 0.005 0.000 0.632 90 G HN 0.758 nan 8.290 nan 0.000 0.537 91 E N -0.345 119.870 120.200 0.025 0.000 2.292 91 E HA 0.682 5.033 4.350 0.001 0.000 0.258 91 E C -0.010 176.635 176.600 0.074 0.000 1.115 91 E CA -0.527 55.898 56.400 0.041 0.000 0.929 91 E CB 1.048 30.770 29.700 0.037 0.000 1.161 91 E HN 0.134 nan 8.360 nan 0.000 0.453 92 K N 0.733 121.168 120.400 0.058 0.000 2.527 92 K HA 0.395 4.715 4.320 0.001 0.000 0.260 92 K C -2.217 174.408 176.600 0.042 0.000 0.937 92 K CA -0.484 55.834 56.287 0.050 0.000 0.826 92 K CB 1.988 34.502 32.500 0.023 0.000 1.359 92 K HN 0.401 nan 8.250 nan 0.000 0.434 93 D N 0.406 120.827 120.400 0.034 0.000 2.717 93 D HA 0.523 5.164 4.640 0.001 0.000 0.223 93 D C -1.552 174.737 176.300 -0.018 0.000 1.240 93 D CA -0.216 53.797 54.000 0.021 0.000 0.801 93 D CB 1.856 42.691 40.800 0.059 0.000 1.556 93 D HN 0.438 nan 8.370 nan 0.000 0.462 94 S N 0.558 116.233 115.700 -0.042 0.000 2.566 94 S HA 0.781 5.251 4.470 0.001 0.000 0.298 94 S C -1.279 173.279 174.600 -0.070 0.000 1.083 94 S CA -0.778 57.368 58.200 -0.090 0.000 0.978 94 S CB 1.978 65.114 63.200 -0.107 0.000 1.073 94 S HN 0.402 nan 8.310 nan 0.000 0.491 95 V N 2.053 121.913 119.914 -0.090 0.000 2.638 95 V HA 0.690 4.810 4.120 0.001 0.000 0.306 95 V C -1.050 175.037 176.094 -0.013 0.000 1.052 95 V CA -0.127 62.160 62.300 -0.023 0.000 0.885 95 V CB 2.086 33.936 31.823 0.044 0.000 0.999 95 V HN 0.954 nan 8.190 nan 0.000 0.424 96 T N 7.800 122.355 114.554 0.001 0.000 2.807 96 T HA 0.748 5.099 4.350 0.001 0.000 0.279 96 T C -0.821 173.923 174.700 0.073 0.000 0.993 96 T CA -0.112 61.959 62.100 -0.049 0.000 0.970 96 T CB 0.987 69.795 68.868 -0.100 0.000 0.950 96 T HN 0.689 nan 8.240 nan 0.000 0.441 97 F N -0.587 119.377 119.950 0.022 0.000 2.603 97 F HA 0.663 5.191 4.527 0.001 0.000 0.317 97 F C -0.660 175.163 175.800 0.039 0.000 1.066 97 F CA -1.468 56.552 58.000 0.034 0.000 0.941 97 F CB 0.970 40.004 39.000 0.057 0.000 1.291 97 F HN 0.232 nan 8.300 nan 0.000 0.472 98 D N 1.767 122.261 120.400 0.157 0.000 2.348 98 D HA 0.145 4.785 4.640 0.001 0.000 0.253 98 D C 1.142 177.525 176.300 0.138 0.000 1.161 98 D CA -0.040 54.001 54.000 0.069 0.000 0.876 98 D CB 2.417 43.261 40.800 0.074 0.000 1.160 98 D HN 0.490 nan 8.370 nan 0.000 0.459 99 V N 2.436 122.363 119.914 0.022 0.000 2.913 99 V HA -0.208 3.913 4.120 0.001 0.000 0.260 99 V C 2.236 178.365 176.094 0.059 0.000 1.098 99 V CA 1.681 64.006 62.300 0.043 0.000 1.121 99 V CB -0.509 31.297 31.823 -0.028 0.000 0.714 99 V HN 0.568 nan 8.190 nan 0.000 0.487 100 S N -0.368 115.364 115.700 0.055 0.000 2.507 100 S HA -0.111 4.360 4.470 0.001 0.000 0.235 100 S C 1.629 176.266 174.600 0.062 0.000 0.988 100 S CA 0.658 58.888 58.200 0.050 0.000 0.944 100 S CB -0.360 62.865 63.200 0.041 0.000 0.762 100 S HN 0.619 nan 8.310 nan 0.000 0.526 101 K N 0.588 121.037 120.400 0.081 0.000 2.487 101 K HA 0.272 4.592 4.320 0.001 0.000 0.192 101 K C -0.264 176.359 176.600 0.039 0.000 1.027 101 K CA 0.214 56.544 56.287 0.070 0.000 1.054 101 K CB -0.100 32.452 32.500 0.086 0.000 0.824 101 K HN 0.422 nan 8.250 nan 0.000 0.510 102 L N 1.195 122.434 121.223 0.026 0.000 2.346 102 L HA 0.352 4.692 4.340 0.001 0.000 0.276 102 L C -0.409 176.533 176.870 0.120 0.000 1.006 102 L CA -0.946 53.889 54.840 -0.009 0.000 0.817 102 L CB 1.828 43.773 42.059 -0.189 0.000 1.272 102 L HN -0.157 nan 8.230 nan 0.000 0.421 103 K N 1.880 122.431 120.400 0.253 0.000 2.118 103 K HA 0.275 4.596 4.320 0.001 0.000 0.267 103 K C -0.301 176.411 176.600 0.187 0.000 0.991 103 K CA -0.675 55.721 56.287 0.181 0.000 0.916 103 K CB 1.357 33.947 32.500 0.150 0.000 1.041 103 K HN 0.595 nan 8.250 nan 0.000 0.455 104 E N 0.284 120.550 120.200 0.110 0.000 2.354 104 E HA 0.231 4.581 4.350 0.001 0.000 0.269 104 E C 0.297 176.937 176.600 0.066 0.000 1.036 104 E CA -0.483 55.970 56.400 0.089 0.000 0.876 104 E CB 0.564 30.298 29.700 0.056 0.000 1.009 104 E HN 0.713 nan 8.360 nan 0.000 0.416 105 G N 1.909 110.740 108.800 0.052 0.000 2.225 105 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 105 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 105 G C -0.236 174.645 174.900 -0.032 0.000 1.060 105 G CA 0.576 45.683 45.100 0.011 0.000 0.833 105 G HN 0.699 nan 8.290 nan 0.000 0.498 106 E N -0.617 119.539 120.200 -0.073 0.000 2.293 106 E HA 0.482 4.832 4.350 0.001 0.000 0.270 106 E C -0.484 175.839 176.600 -0.463 0.000 0.879 106 E CA -0.891 55.352 56.400 -0.263 0.000 0.756 106 E CB 0.977 30.495 29.700 -0.304 0.000 1.208 106 E HN 0.053 nan 8.360 nan 0.000 0.428 107 Q N 2.538 122.073 119.800 -0.442 0.000 2.274 107 Q HA 0.267 4.607 4.340 0.001 0.000 0.256 107 Q C -1.472 174.240 176.000 -0.480 0.000 0.927 107 Q CA -0.079 55.521 55.803 -0.339 0.000 0.939 107 Q CB 0.806 29.446 28.738 -0.163 0.000 1.201 107 Q HN 0.449 nan 8.270 nan 0.000 0.426 108 Y N 1.408 121.720 120.300 0.019 0.000 2.509 108 Y HA 0.525 5.076 4.550 0.001 0.000 0.341 108 Y C 0.276 176.196 175.900 0.034 0.000 1.038 108 Y CA -0.900 57.215 58.100 0.025 0.000 1.089 108 Y CB 1.500 39.974 38.460 0.023 0.000 1.241 108 Y HN 0.355 nan 8.280 nan 0.000 0.468 109 M N 3.433 123.157 119.600 0.207 0.000 2.464 109 M HA 0.408 4.889 4.480 0.001 0.000 0.308 109 M C -1.204 175.187 176.300 0.151 0.000 1.127 109 M CA -0.907 54.480 55.300 0.145 0.000 0.913 109 M CB 1.677 34.372 32.600 0.159 0.000 1.689 109 M HN 0.651 nan 8.290 nan 0.000 0.445 110 F N 1.718 121.642 119.950 -0.044 0.000 2.522 110 F HA 0.973 5.500 4.527 0.001 0.000 0.324 110 F C -1.185 174.536 175.800 -0.133 0.000 1.077 110 F CA -1.274 56.408 58.000 -0.529 0.000 0.944 110 F CB 1.221 39.736 39.000 -0.809 0.000 1.175 110 F HN 0.520 nan 8.300 nan 0.000 0.468 111 F N 0.294 120.235 119.950 -0.015 0.000 2.773 111 F HA 0.579 5.107 4.527 0.001 0.000 0.314 111 F C -1.521 174.464 175.800 0.308 0.000 1.160 111 F CA -1.962 56.153 58.000 0.190 0.000 0.920 111 F CB 0.472 39.495 39.000 0.038 0.000 1.323 111 F HN 0.861 nan 8.300 nan 0.000 0.457 112 C N 1.420 121.024 119.300 0.507 0.000 2.329 112 C HA 0.672 5.132 4.460 0.001 0.000 0.329 112 C C 1.268 176.478 174.990 0.367 0.000 1.275 112 C CA 0.592 59.847 59.018 0.396 0.000 1.726 112 C CB 0.649 28.567 27.740 0.296 0.000 2.291 112 C HN 1.072 nan 8.230 nan 0.000 0.514 113 T N 2.085 116.818 114.554 0.298 0.000 3.122 113 T HA 0.174 4.525 4.350 0.001 0.000 0.250 113 T C 0.243 174.952 174.700 0.014 0.000 1.067 113 T CA -0.219 62.010 62.100 0.214 0.000 0.966 113 T CB -0.392 68.615 68.868 0.230 0.000 1.002 113 T HN 0.641 nan 8.240 nan 0.000 0.542 114 F N 3.659 123.480 119.950 -0.215 0.000 2.607 114 F HA 0.301 4.829 4.527 0.001 0.000 0.374 114 F C -2.274 173.137 175.800 -0.648 0.000 1.104 114 F CA -2.284 55.316 58.000 -0.667 0.000 1.296 114 F CB 0.344 38.834 39.000 -0.849 0.000 1.085 114 F HN -0.031 nan 8.300 nan 0.000 0.584 115 P HA 0.066 nan 4.420 nan 0.000 0.255 115 P C 0.430 177.710 177.300 -0.033 0.000 1.161 115 P CA 1.971 64.817 63.100 -0.424 0.000 0.768 115 P CB 0.048 31.417 31.700 -0.552 0.000 0.746 116 G N 2.573 111.391 108.800 0.030 0.000 2.225 116 G HA2 -0.342 3.618 3.960 0.001 0.000 0.254 116 G HA3 -0.342 3.618 3.960 0.001 0.000 0.254 116 G C 1.117 176.153 174.900 0.227 0.000 0.988 116 G CA 0.228 45.402 45.100 0.123 0.000 0.625 116 G HN 0.651 nan 8.290 nan 0.000 0.527 117 H N 1.029 120.149 119.070 0.084 0.000 2.428 117 H HA -0.023 4.533 4.556 0.001 0.000 0.296 117 H C 2.931 178.273 175.328 0.024 0.000 1.062 117 H CA 1.325 57.407 56.048 0.058 0.000 1.350 117 H CB 0.132 29.957 29.762 0.106 0.000 1.403 117 H HN 0.651 nan 8.280 nan 0.000 0.533 118 S N 0.964 116.764 115.700 0.165 0.000 2.442 118 S HA -0.121 4.349 4.470 0.001 0.000 0.236 118 S C 2.343 176.963 174.600 0.034 0.000 1.007 118 S CA 0.619 58.884 58.200 0.108 0.000 0.965 118 S CB -0.223 63.004 63.200 0.045 0.000 0.773 118 S HN 0.435 nan 8.310 nan 0.000 0.504 119 A N 1.946 124.777 122.820 0.019 0.000 1.978 119 A HA 0.078 4.399 4.320 0.001 0.000 0.220 119 A C 2.209 179.785 177.584 -0.013 0.000 1.170 119 A CA 1.626 53.659 52.037 -0.007 0.000 0.636 119 A CB -0.559 18.439 19.000 -0.004 0.000 0.810 119 A HN 0.631 nan 8.150 nan 0.000 0.448 120 L N -2.921 118.291 121.223 -0.017 0.000 2.577 120 L HA 0.304 4.645 4.340 0.001 0.000 0.225 120 L C 0.783 177.634 176.870 -0.032 0.000 1.053 120 L CA -0.029 54.788 54.840 -0.038 0.000 0.866 120 L CB -0.316 41.697 42.059 -0.077 0.000 1.132 120 L HN 0.201 nan 8.230 nan 0.000 0.486 121 M N 3.906 123.480 119.600 -0.044 0.000 2.664 121 M HA 0.259 4.740 4.480 0.001 0.000 0.332 121 M C -0.653 175.788 176.300 0.235 0.000 1.354 121 M CA 0.177 55.438 55.300 -0.066 0.000 1.399 121 M CB 0.143 32.504 32.600 -0.398 0.000 1.224 121 M HN 0.080 nan 8.290 nan 0.000 0.479 122 K N 1.296 121.826 120.400 0.217 0.000 2.597 122 K HA 0.884 5.205 4.320 0.001 0.000 0.282 122 K C -1.321 175.090 176.600 -0.315 0.000 0.975 122 K CA -0.625 55.680 56.287 0.030 0.000 0.867 122 K CB 1.610 34.119 32.500 0.015 0.000 1.465 122 K HN 0.491 nan 8.250 nan 0.000 0.417 123 G N -0.109 108.152 108.800 -0.898 0.000 2.600 123 G HA2 0.548 4.508 3.960 0.001 0.000 0.293 123 G HA3 0.548 4.508 3.960 0.001 0.000 0.293 123 G C -1.400 173.068 174.900 -0.720 0.000 1.408 123 G CA -0.254 44.273 45.100 -0.956 0.000 0.782 123 G HN 0.937 nan 8.290 nan 0.000 0.482 124 T N -1.793 112.623 114.554 -0.229 0.000 2.929 124 T HA 0.740 5.090 4.350 0.001 0.000 0.284 124 T C -0.437 174.422 174.700 0.266 0.000 1.014 124 T CA -0.660 61.453 62.100 0.023 0.000 1.051 124 T CB 1.865 70.755 68.868 0.037 0.000 1.028 124 T HN 0.923 nan 8.240 nan 0.000 0.485 125 L N 1.284 122.684 121.223 0.296 0.000 2.386 125 L HA 0.798 5.139 4.340 0.001 0.000 0.271 125 L C -0.652 176.367 176.870 0.248 0.000 0.993 125 L CA -0.256 54.762 54.840 0.298 0.000 0.819 125 L CB 2.318 44.561 42.059 0.307 0.000 1.294 125 L HN 0.951 nan 8.230 nan 0.000 0.414 126 T N 4.127 118.778 114.554 0.161 0.000 2.909 126 T HA 0.484 4.834 4.350 0.001 0.000 0.299 126 T C -0.765 173.976 174.700 0.070 0.000 1.073 126 T CA -0.497 61.695 62.100 0.153 0.000 0.999 126 T CB 1.227 70.163 68.868 0.113 0.000 1.098 126 T HN 0.525 nan 8.240 nan 0.000 0.477 127 L N 3.114 124.386 121.223 0.081 0.000 2.436 127 L HA 0.614 4.955 4.340 0.001 0.000 0.265 127 L C 0.029 176.916 176.870 0.028 0.000 1.168 127 L CA -0.250 54.606 54.840 0.027 0.000 0.815 127 L CB 1.170 43.260 42.059 0.051 0.000 1.109 127 L HN 0.591 nan 8.230 nan 0.000 0.462 128 K N 0.000 120.406 120.400 0.010 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.510 32.500 0.017 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543