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 2xv3_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA AMKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 E N 1.329 121.541 120.200 0.019 0.000 2.046 2 E HA 0.373 4.723 4.350 -0.000 0.000 0.279 2 E C -0.064 176.573 176.600 0.062 0.000 0.989 2 E CA -0.408 56.002 56.400 0.016 0.000 0.798 2 E CB 0.791 30.509 29.700 0.029 0.000 1.086 2 E HN 0.607 nan 8.360 nan 0.000 0.399 3 c N 2.329 120.896 118.600 -0.054 0.000 3.104 3 c HA 0.171 4.740 4.570 -0.000 0.000 0.284 3 c C 0.692 174.341 174.090 -0.734 0.000 1.326 3 c CA -0.334 55.923 56.329 -0.120 0.000 1.725 3 c CB -1.181 41.268 42.510 -0.101 0.000 2.156 3 c HN 0.670 nan 8.230 nan 0.000 0.638 4 S N -0.580 114.718 115.700 -0.670 0.000 2.667 4 S HA 0.822 5.292 4.470 -0.000 0.000 0.292 4 S C -1.315 172.934 174.600 -0.585 0.000 1.126 4 S CA -0.550 57.101 58.200 -0.916 0.000 0.881 4 S CB 1.970 64.847 63.200 -0.539 0.000 1.132 4 S HN 0.153 nan 8.310 nan 0.000 0.492 5 V N 1.008 120.611 119.914 -0.517 0.000 2.851 5 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 5 V C -2.031 173.900 176.094 -0.271 0.000 1.129 5 V CA -0.651 61.498 62.300 -0.252 0.000 0.932 5 V CB 2.107 33.883 31.823 -0.078 0.000 1.024 5 V HN 1.038 nan 8.190 nan 0.000 0.426 6 D N 5.883 126.172 120.400 -0.186 0.000 2.313 6 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 6 D C -0.268 175.950 176.300 -0.136 0.000 1.142 6 D CA 0.438 54.343 54.000 -0.157 0.000 0.847 6 D CB 1.960 42.698 40.800 -0.103 0.000 1.082 6 D HN 0.608 nan 8.370 nan 0.000 0.480 7 I N 1.133 121.608 120.570 -0.158 0.000 2.530 7 I HA 0.234 4.404 4.170 -0.000 0.000 0.297 7 I C -0.955 175.169 176.117 0.012 0.000 1.011 7 I CA -0.639 60.598 61.300 -0.105 0.000 1.107 7 I CB 1.389 39.236 38.000 -0.254 0.000 1.285 7 I HN 0.102 nan 8.210 nan 0.000 0.436 8 Q N 5.181 125.034 119.800 0.089 0.000 2.333 8 Q HA 0.564 4.904 4.340 -0.000 0.000 0.267 8 Q C -0.583 175.518 176.000 0.169 0.000 1.012 8 Q CA -0.890 54.982 55.803 0.115 0.000 0.824 8 Q CB 2.189 30.972 28.738 0.076 0.000 1.290 8 Q HN 0.819 nan 8.270 nan 0.000 0.449 9 G N 2.070 110.908 108.800 0.063 0.000 2.417 9 G HA2 0.427 4.387 3.960 -0.000 0.000 0.320 9 G HA3 0.427 4.387 3.960 -0.000 0.000 0.320 9 G C -0.624 174.046 174.900 -0.384 0.000 1.204 9 G CA -0.403 44.512 45.100 -0.309 0.000 0.923 9 G HN 0.643 nan 8.290 nan 0.000 0.466 10 N N 0.405 118.933 118.700 -0.287 0.000 2.741 10 N HA 0.293 5.033 4.740 -0.000 0.000 0.310 10 N C -0.059 175.503 175.510 0.088 0.000 1.295 10 N CA -0.990 52.014 53.050 -0.076 0.000 0.893 10 N CB 1.086 39.574 38.487 0.002 0.000 1.247 10 N HN 0.138 nan 8.380 nan 0.000 0.596 11 D N -1.145 119.357 120.400 0.171 0.000 2.363 11 D HA 0.006 4.645 4.640 -0.000 0.000 0.226 11 D C 0.096 176.444 176.300 0.080 0.000 1.020 11 D CA 0.860 54.974 54.000 0.190 0.000 0.892 11 D CB 0.046 40.939 40.800 0.155 0.000 0.900 11 D HN 0.483 nan 8.370 nan 0.000 0.531 12 Q N -0.511 119.310 119.800 0.034 0.000 2.172 12 Q HA 0.324 4.664 4.340 -0.000 0.000 0.217 12 Q C 0.334 176.296 176.000 -0.063 0.000 0.832 12 Q CA -0.227 55.569 55.803 -0.012 0.000 1.010 12 Q CB 0.366 29.100 28.738 -0.007 0.000 1.133 12 Q HN 0.059 nan 8.270 nan 0.000 0.489 13 M N 1.294 120.848 119.600 -0.078 0.000 2.297 13 M HA -0.273 4.206 4.480 -0.000 0.000 0.200 13 M C -1.344 174.809 176.300 -0.246 0.000 0.414 13 M CA 0.627 55.813 55.300 -0.191 0.000 0.449 13 M CB -0.573 31.858 32.600 -0.281 0.000 1.436 13 M HN 0.374 nan 8.290 nan 0.000 0.912 14 Q N -0.439 119.207 119.800 -0.258 0.000 2.389 14 Q HA 0.658 4.998 4.340 -0.000 0.000 0.277 14 Q C -1.145 174.730 176.000 -0.210 0.000 1.082 14 Q CA -1.039 54.642 55.803 -0.203 0.000 0.810 14 Q CB 1.450 30.150 28.738 -0.063 0.000 1.374 14 Q HN 0.199 nan 8.270 nan 0.000 0.422 15 F N 2.331 122.258 119.950 -0.038 0.000 2.371 15 F HA 0.164 4.691 4.527 -0.001 0.000 0.329 15 F C 1.433 177.263 175.800 0.051 0.000 1.107 15 F CA -0.986 57.033 58.000 0.031 0.000 1.137 15 F CB 0.938 40.061 39.000 0.205 0.000 1.214 15 F HN 0.731 nan 8.300 nan 0.000 0.536 16 N N -0.380 118.482 118.700 0.269 0.000 2.383 16 N HA -0.027 4.713 4.740 -0.000 0.000 0.192 16 N C -0.093 175.506 175.510 0.149 0.000 1.141 16 N CA 0.303 53.444 53.050 0.153 0.000 0.851 16 N CB 0.205 38.748 38.487 0.094 0.000 0.976 16 N HN 0.478 nan 8.380 nan 0.000 0.465 17 T N -0.519 114.163 114.554 0.215 0.000 2.923 17 T HA 0.395 4.745 4.350 -0.000 0.000 0.311 17 T C -0.772 174.157 174.700 0.383 0.000 1.183 17 T CA -0.761 61.467 62.100 0.213 0.000 1.020 17 T CB 0.760 69.697 68.868 0.115 0.000 1.165 17 T HN 0.231 nan 8.240 nan 0.000 0.482 18 N N 1.495 120.383 118.700 0.313 0.000 2.184 18 N HA 0.494 5.234 4.740 -0.000 0.000 0.206 18 N C -0.314 175.379 175.510 0.306 0.000 1.151 18 N CA -0.487 52.738 53.050 0.292 0.000 0.878 18 N CB 1.249 39.815 38.487 0.132 0.000 1.014 18 N HN 0.560 nan 8.380 nan 0.000 0.512 19 A N 1.101 124.118 122.820 0.329 0.000 2.414 19 A HA 0.548 4.868 4.320 -0.000 0.000 0.286 19 A C -1.079 176.646 177.584 0.236 0.000 1.073 19 A CA -0.491 51.715 52.037 0.282 0.000 0.727 19 A CB 0.704 19.799 19.000 0.157 0.000 1.215 19 A HN 0.114 nan 8.150 nan 0.000 0.430 20 I N 2.236 122.965 120.570 0.265 0.000 2.336 20 I HA 0.363 4.532 4.170 -0.000 0.000 0.292 20 I C 0.036 176.188 176.117 0.058 0.000 0.991 20 I CA -0.191 61.179 61.300 0.116 0.000 1.227 20 I CB 2.174 40.203 38.000 0.049 0.000 1.366 20 I HN 0.569 nan 8.210 nan 0.000 0.466 21 T N 5.738 120.302 114.554 0.017 0.000 2.795 21 T HA 0.442 4.792 4.350 -0.000 0.000 0.282 21 T C -0.216 174.377 174.700 -0.178 0.000 0.980 21 T CA -0.484 61.594 62.100 -0.036 0.000 1.012 21 T CB 1.640 70.519 68.868 0.017 0.000 0.936 21 T HN 0.210 nan 8.240 nan 0.000 0.457 22 V N 3.595 123.352 119.914 -0.262 0.000 2.304 22 V HA 0.216 4.336 4.120 -0.000 0.000 0.278 22 V C -0.344 175.682 176.094 -0.113 0.000 1.018 22 V CA -1.200 60.877 62.300 -0.372 0.000 0.814 22 V CB 0.954 32.447 31.823 -0.551 0.000 1.021 22 V HN 0.819 nan 8.190 nan 0.000 0.440 23 D N 4.516 124.906 120.400 -0.017 0.000 2.581 23 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 23 D C 1.402 177.701 176.300 -0.001 0.000 1.145 23 D CA 0.297 54.302 54.000 0.008 0.000 0.866 23 D CB 0.881 41.700 40.800 0.032 0.000 1.151 23 D HN 0.682 nan 8.370 nan 0.000 0.500 24 K N 0.211 120.610 120.400 -0.002 0.000 2.525 24 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 24 K C 0.892 177.495 176.600 0.004 0.000 1.029 24 K CA 0.188 56.475 56.287 -0.001 0.000 1.029 24 K CB 0.001 32.505 32.500 0.006 0.000 0.814 24 K HN 0.230 nan 8.250 nan 0.000 0.503 25 S N 0.261 115.964 115.700 0.005 0.000 2.522 25 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 25 S C 0.900 175.501 174.600 0.001 0.000 0.986 25 S CA -0.337 57.865 58.200 0.004 0.000 0.929 25 S CB -0.598 62.604 63.200 0.004 0.000 0.769 25 S HN 0.315 nan 8.310 nan 0.000 0.529 26 c N 2.745 121.348 118.600 0.005 0.000 2.585 26 c HA 0.410 4.980 4.570 -0.000 0.000 0.406 26 c C 1.790 175.872 174.090 -0.013 0.000 1.312 26 c CA -0.530 55.800 56.329 0.001 0.000 1.924 26 c CB 0.535 43.067 42.510 0.037 0.000 2.578 26 c HN 0.451 nan 8.230 nan 0.000 0.580 27 K N 0.840 121.225 120.400 -0.025 0.000 2.103 27 K HA -0.002 4.317 4.320 -0.000 0.000 0.204 27 K C 0.722 177.295 176.600 -0.044 0.000 1.052 27 K CA 1.550 57.821 56.287 -0.027 0.000 0.945 27 K CB 0.085 32.568 32.500 -0.028 0.000 0.722 27 K HN 0.766 nan 8.250 nan 0.000 0.443 28 Q N -1.672 118.082 119.800 -0.076 0.000 2.456 28 Q HA 0.379 4.719 4.340 -0.000 0.000 0.284 28 Q C -1.682 174.204 176.000 -0.190 0.000 1.061 28 Q CA -0.876 54.841 55.803 -0.143 0.000 0.799 28 Q CB 2.145 30.804 28.738 -0.131 0.000 1.445 28 Q HN 0.012 nan 8.270 nan 0.000 0.411 29 F N 0.387 119.963 119.950 -0.624 0.000 2.547 29 F HA 0.503 5.030 4.527 0.000 0.000 0.316 29 F C -0.953 174.436 175.800 -0.684 0.000 1.121 29 F CA -0.193 57.378 58.000 -0.716 0.000 0.911 29 F CB 2.017 40.444 39.000 -0.955 0.000 1.179 29 F HN 0.313 nan 8.300 nan 0.000 0.443 30 T N 5.241 119.192 114.554 -1.004 0.000 2.797 30 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 30 T C -1.034 173.195 174.700 -0.784 0.000 0.991 30 T CA -0.589 61.105 62.100 -0.677 0.000 0.979 30 T CB 1.603 70.184 68.868 -0.479 0.000 0.943 30 T HN 0.305 nan 8.240 nan 0.000 0.444 31 V N 4.517 124.108 119.914 -0.538 0.000 2.357 31 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 31 V C -0.363 175.466 176.094 -0.441 0.000 1.018 31 V CA -1.048 60.882 62.300 -0.617 0.000 0.841 31 V CB 1.295 32.452 31.823 -1.110 0.000 0.991 31 V HN 0.769 nan 8.190 nan 0.000 0.437 32 N N 4.740 123.225 118.700 -0.358 0.000 2.500 32 N HA 0.330 5.070 4.740 -0.000 0.000 0.236 32 N C -0.658 174.749 175.510 -0.172 0.000 1.022 32 N CA -0.366 52.549 53.050 -0.225 0.000 0.935 32 N CB 1.650 40.028 38.487 -0.182 0.000 1.147 32 N HN 0.526 nan 8.380 nan 0.000 0.512 33 L N 2.280 123.435 121.223 -0.113 0.000 2.305 33 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 33 L C 0.224 177.130 176.870 0.060 0.000 1.085 33 L CA 0.014 54.848 54.840 -0.009 0.000 0.813 33 L CB 0.589 42.697 42.059 0.082 0.000 1.157 33 L HN 0.508 nan 8.230 nan 0.000 0.436 34 S N 2.970 118.726 115.700 0.092 0.000 2.632 34 S HA 0.515 4.985 4.470 -0.000 0.000 0.289 34 S C -0.823 173.901 174.600 0.207 0.000 1.115 34 S CA -0.737 57.541 58.200 0.130 0.000 0.889 34 S CB 1.513 64.762 63.200 0.082 0.000 1.116 34 S HN 0.712 nan 8.310 nan 0.000 0.486 35 H N 2.244 121.390 119.070 0.128 0.000 2.675 35 H HA 0.472 5.028 4.556 0.000 0.000 0.258 35 H C -2.797 172.598 175.328 0.111 0.000 1.271 35 H CA -1.979 54.167 56.048 0.162 0.000 1.462 35 H CB 0.823 30.693 29.762 0.180 0.000 1.467 35 H HN 0.477 nan 8.280 nan 0.000 0.501 36 P HA 0.229 nan 4.420 nan 0.000 0.269 36 P C 0.566 178.057 177.300 0.318 0.000 1.211 36 P CA 0.867 64.095 63.100 0.214 0.000 0.781 36 P CB 1.028 32.803 31.700 0.126 0.000 0.877 37 G N 1.038 109.950 108.800 0.186 0.000 2.483 37 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.521 37 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.521 37 G C -0.156 174.788 174.900 0.073 0.000 1.278 37 G CA 0.109 45.303 45.100 0.156 0.000 0.965 37 G HN 0.613 nan 8.290 nan 0.000 0.504 38 N N -1.267 117.455 118.700 0.037 0.000 2.116 38 N HA 0.258 4.998 4.740 -0.000 0.000 0.230 38 N C 0.414 175.902 175.510 -0.036 0.000 1.326 38 N CA -0.140 52.903 53.050 -0.012 0.000 0.867 38 N CB 0.180 38.669 38.487 0.004 0.000 1.174 38 N HN 0.573 nan 8.380 nan 0.000 0.506 39 L N 2.649 123.854 121.223 -0.030 0.000 2.455 39 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 39 L C -1.770 175.035 176.870 -0.107 0.000 1.174 39 L CA -1.319 53.500 54.840 -0.035 0.000 0.869 39 L CB 0.354 42.427 42.059 0.024 0.000 1.130 39 L HN 0.055 nan 8.230 nan 0.000 0.474 40 P HA 0.019 nan 4.420 nan 0.000 0.274 40 P C 0.129 177.391 177.300 -0.063 0.000 1.246 40 P CA -0.557 62.501 63.100 -0.071 0.000 0.795 40 P CB 0.851 32.532 31.700 -0.033 0.000 1.006 41 K N 1.742 122.110 120.400 -0.053 0.000 2.173 41 K HA -0.202 4.117 4.320 -0.000 0.000 0.207 41 K C 1.486 178.100 176.600 0.023 0.000 1.046 41 K CA 1.913 58.191 56.287 -0.015 0.000 0.929 41 K CB -0.325 32.178 32.500 0.004 0.000 0.720 41 K HN 0.471 nan 8.250 nan 0.000 0.453 42 N N -0.317 118.395 118.700 0.019 0.000 2.461 42 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 42 N C 1.222 176.766 175.510 0.057 0.000 1.134 42 N CA 0.589 53.664 53.050 0.041 0.000 0.878 42 N CB 0.553 39.053 38.487 0.023 0.000 0.972 42 N HN 0.072 nan 8.380 nan 0.000 0.456 43 V N -0.139 119.802 119.914 0.046 0.000 3.151 43 V HA 0.235 4.355 4.120 -0.000 0.000 0.241 43 V C 0.744 176.887 176.094 0.082 0.000 1.173 43 V CA 0.677 63.010 62.300 0.055 0.000 1.154 43 V CB 0.083 31.926 31.823 0.033 0.000 0.898 43 V HN 0.262 nan 8.190 nan 0.000 0.473 44 M N 0.623 120.261 119.600 0.062 0.000 4.590 44 M HA 0.507 4.987 4.480 -0.000 0.000 0.545 44 M C 0.057 176.331 176.300 -0.043 0.000 2.120 44 M CA -0.178 55.162 55.300 0.066 0.000 0.513 44 M CB 0.431 33.081 32.600 0.084 0.000 1.450 44 M HN 0.137 nan 8.290 nan 0.000 0.599 45 G N 0.533 109.322 108.800 -0.019 0.000 2.467 45 G HA2 0.468 4.428 3.960 -0.000 0.000 0.257 45 G HA3 0.468 4.428 3.960 -0.000 0.000 0.257 45 G C -0.892 173.956 174.900 -0.087 0.000 1.227 45 G CA -0.124 44.980 45.100 0.006 0.000 0.835 45 G HN 0.583 nan 8.290 nan 0.000 0.556 46 H N 0.516 119.757 119.070 0.284 0.000 2.622 46 H HA 0.386 4.942 4.556 0.000 0.000 0.363 46 H C -0.121 175.357 175.328 0.251 0.000 1.151 46 H CA -0.718 55.461 56.048 0.218 0.000 1.184 46 H CB 2.358 32.203 29.762 0.138 0.000 1.643 46 H HN 0.695 nan 8.280 nan 0.000 0.531 47 N N 0.242 119.180 118.700 0.397 0.000 2.577 47 N HA 0.224 4.964 4.740 -0.000 0.000 0.285 47 N C -1.510 174.298 175.510 0.496 0.000 1.309 47 N CA -0.939 52.340 53.050 0.382 0.000 0.798 47 N CB 1.581 40.234 38.487 0.277 0.000 1.463 47 N HN 0.563 nan 8.380 nan 0.000 0.518 48 W N 0.565 121.989 121.300 0.206 0.000 2.532 48 W HA 0.695 5.355 4.660 -0.001 0.000 0.321 48 W C -1.708 174.804 176.519 -0.011 0.000 1.037 48 W CA -0.506 56.907 57.345 0.113 0.000 1.220 48 W CB 1.176 30.648 29.460 0.021 0.000 1.361 48 W HN 0.355 nan 8.180 nan 0.000 0.468 49 V N 7.288 126.792 119.914 -0.685 0.000 2.656 49 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 49 V C -1.062 174.271 176.094 -1.268 0.000 1.051 49 V CA -1.105 60.705 62.300 -0.816 0.000 0.893 49 V CB 1.460 32.694 31.823 -0.982 0.000 0.999 49 V HN 0.410 nan 8.190 nan 0.000 0.426 50 L N 4.207 124.933 121.223 -0.828 0.000 2.322 50 L HA 0.909 5.249 4.340 -0.000 0.000 0.281 50 L C 0.110 176.865 176.870 -0.192 0.000 1.014 50 L CA 0.588 55.072 54.840 -0.593 0.000 0.815 50 L CB 1.817 43.526 42.059 -0.583 0.000 1.247 50 L HN 0.986 nan 8.230 nan 0.000 0.421 51 S N 1.091 116.816 115.700 0.042 0.000 2.720 51 S HA 0.721 5.191 4.470 -0.000 0.000 0.287 51 S C -0.347 174.392 174.600 0.232 0.000 1.168 51 S CA -0.158 58.138 58.200 0.160 0.000 0.832 51 S CB 1.084 64.424 63.200 0.234 0.000 1.166 51 S HN 0.845 nan 8.310 nan 0.000 0.493 52 T N -1.074 113.583 114.554 0.172 0.000 2.860 52 T HA 0.564 4.914 4.350 -0.000 0.000 0.299 52 T C 1.615 176.300 174.700 -0.026 0.000 1.045 52 T CA -0.185 61.916 62.100 0.002 0.000 1.071 52 T CB 0.496 69.306 68.868 -0.095 0.000 0.985 52 T HN 1.291 nan 8.240 nan 0.000 0.537 53 A N 2.029 124.792 122.820 -0.095 0.000 1.908 53 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 53 A C 2.674 180.201 177.584 -0.094 0.000 1.181 53 A CA 1.860 53.846 52.037 -0.085 0.000 0.627 53 A CB -1.533 17.409 19.000 -0.096 0.000 0.818 53 A HN 1.279 nan 8.150 nan 0.000 0.445 54 A N -0.285 122.480 122.820 -0.091 0.000 1.908 54 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 54 A C 1.735 179.278 177.584 -0.068 0.000 1.181 54 A CA 1.934 53.925 52.037 -0.077 0.000 0.627 54 A CB -0.537 18.422 19.000 -0.069 0.000 0.818 54 A HN 0.423 nan 8.150 nan 0.000 0.445 55 D N -1.091 119.280 120.400 -0.048 0.000 2.347 55 D HA -0.042 4.598 4.640 -0.000 0.000 0.215 55 D C 1.752 178.021 176.300 -0.053 0.000 0.976 55 D CA 0.866 54.850 54.000 -0.026 0.000 0.884 55 D CB -0.158 40.652 40.800 0.017 0.000 0.915 55 D HN 0.625 nan 8.370 nan 0.000 0.526 56 M N 0.181 119.709 119.600 -0.119 0.000 2.067 56 M HA -0.273 4.207 4.480 -0.000 0.000 0.260 56 M C 2.090 178.166 176.300 -0.373 0.000 1.069 56 M CA 1.604 56.709 55.300 -0.325 0.000 1.117 56 M CB 0.065 32.385 32.600 -0.467 0.000 1.334 56 M HN -0.216 nan 8.290 nan 0.000 0.407 57 Q N 0.397 120.046 119.800 -0.252 0.000 2.096 57 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 57 Q C 1.937 177.855 176.000 -0.138 0.000 0.982 57 Q CA 2.552 58.235 55.803 -0.200 0.000 0.850 57 Q CB -1.101 27.553 28.738 -0.140 0.000 0.901 57 Q HN 0.692 nan 8.270 nan 0.000 0.422 58 G N -0.601 108.142 108.800 -0.095 0.000 2.421 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 58 G C 1.467 176.348 174.900 -0.030 0.000 1.171 58 G CA 1.134 46.203 45.100 -0.051 0.000 0.775 58 G HN 0.318 nan 8.290 nan 0.000 0.543 59 V N 0.526 120.429 119.914 -0.019 0.000 2.332 59 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 59 V C 3.009 179.144 176.094 0.068 0.000 1.055 59 V CA 1.584 63.922 62.300 0.064 0.000 1.038 59 V CB -0.612 31.343 31.823 0.219 0.000 0.651 59 V HN 0.246 nan 8.190 nan 0.000 0.450 60 V N -0.083 119.808 119.914 -0.037 0.000 2.261 60 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 60 V C 2.586 178.675 176.094 -0.010 0.000 1.047 60 V CA 2.759 65.038 62.300 -0.035 0.000 1.015 60 V CB -0.957 30.755 31.823 -0.185 0.000 0.642 60 V HN 0.625 nan 8.190 nan 0.000 0.446 61 T N -0.363 114.171 114.554 -0.032 0.000 2.674 61 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 61 T C 1.657 176.365 174.700 0.014 0.000 1.039 61 T CA 1.778 63.868 62.100 -0.015 0.000 1.150 61 T CB -0.436 68.415 68.868 -0.028 0.000 0.864 61 T HN 0.444 nan 8.240 nan 0.000 0.427 62 D N 0.747 121.156 120.400 0.015 0.000 2.178 62 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 62 D C 2.282 178.611 176.300 0.048 0.000 0.980 62 D CA 1.011 55.026 54.000 0.025 0.000 0.842 62 D CB -0.749 40.061 40.800 0.017 0.000 0.948 62 D HN 0.477 nan 8.370 nan 0.000 0.472 63 G N 0.499 109.342 108.800 0.071 0.000 2.402 63 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 63 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 63 G C 1.550 176.578 174.900 0.213 0.000 1.162 63 G CA 0.529 45.703 45.100 0.124 0.000 0.777 63 G HN 0.212 nan 8.290 nan 0.000 0.539 64 M N 0.729 120.430 119.600 0.169 0.000 2.117 64 M HA 0.049 4.529 4.480 -0.000 0.000 0.262 64 M C 2.787 179.190 176.300 0.172 0.000 1.065 64 M CA 1.576 56.999 55.300 0.206 0.000 1.114 64 M CB -0.064 32.571 32.600 0.058 0.000 1.361 64 M HN 0.294 nan 8.290 nan 0.000 0.408 65 A N -1.051 121.823 122.820 0.091 0.000 1.930 65 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 65 A C 2.155 179.762 177.584 0.037 0.000 1.175 65 A CA 2.041 54.110 52.037 0.054 0.000 0.627 65 A CB -0.938 18.081 19.000 0.031 0.000 0.815 65 A HN 0.551 nan 8.150 nan 0.000 0.443 66 S N -1.559 114.164 115.700 0.038 0.000 2.368 66 S HA 0.278 4.747 4.470 -0.000 0.000 0.225 66 S C 1.259 175.816 174.600 -0.072 0.000 1.030 66 S CA 1.684 59.880 58.200 -0.007 0.000 0.999 66 S CB -0.633 62.567 63.200 -0.000 0.000 0.844 66 S HN 1.915 nan 8.310 nan 0.000 0.459 67 G N -0.043 108.694 108.800 -0.104 0.000 2.728 67 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.294 67 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.294 67 G C 0.092 174.484 174.900 -0.846 0.000 1.342 67 G CA -0.145 44.738 45.100 -0.362 0.000 0.866 67 G HN 0.525 nan 8.290 nan 0.000 0.534 68 L N 0.596 121.310 121.223 -0.848 0.000 2.109 68 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 68 L C 2.974 179.624 176.870 -0.367 0.000 1.086 68 L CA 3.331 57.705 54.840 -0.777 0.000 0.760 68 L CB -1.218 40.616 42.059 -0.375 0.000 0.910 68 L HN 1.150 nan 8.230 nan 0.000 0.437 69 D N -1.243 119.011 120.400 -0.243 0.000 2.264 69 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 69 D C 1.639 177.869 176.300 -0.116 0.000 0.966 69 D CA 1.087 55.006 54.000 -0.136 0.000 0.864 69 D CB -0.319 40.425 40.800 -0.093 0.000 0.933 69 D HN 0.279 nan 8.370 nan 0.000 0.499 70 K N 0.112 120.419 120.400 -0.155 0.000 2.446 70 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 70 K C -0.127 176.415 176.600 -0.096 0.000 1.027 70 K CA 0.272 56.497 56.287 -0.103 0.000 1.166 70 K CB 0.609 33.056 32.500 -0.088 0.000 0.869 70 K HN 0.192 nan 8.250 nan 0.000 0.504 71 D N 0.032 120.355 120.400 -0.128 0.000 2.945 71 D HA -0.216 4.424 4.640 -0.000 0.000 0.225 71 D C -0.793 175.530 176.300 0.038 0.000 1.158 71 D CA 0.627 54.603 54.000 -0.041 0.000 0.805 71 D CB -1.685 39.139 40.800 0.039 0.000 1.098 71 D HN 0.297 nan 8.370 nan 0.000 0.426 72 Y N -2.811 117.482 120.300 -0.012 0.000 3.589 72 Y HA -0.273 4.277 4.550 0.000 0.000 0.218 72 Y C 0.227 176.118 175.900 -0.015 0.000 1.234 72 Y CA 0.627 58.718 58.100 -0.016 0.000 1.576 72 Y CB -1.541 36.903 38.460 -0.026 0.000 1.487 72 Y HN 0.323 nan 8.280 nan 0.000 0.616 73 L N 0.047 121.301 121.223 0.050 0.000 2.436 73 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 73 L C 0.230 177.088 176.870 -0.019 0.000 0.974 73 L CA -1.107 53.730 54.840 -0.005 0.000 0.826 73 L CB 2.120 44.104 42.059 -0.124 0.000 1.291 73 L HN -0.009 nan 8.230 nan 0.000 0.406 74 K N 4.154 124.552 120.400 -0.004 0.000 2.436 74 K HA 0.172 4.492 4.320 -0.000 0.000 0.282 74 K C -2.247 174.340 176.600 -0.021 0.000 1.044 74 K CA -1.240 55.042 56.287 -0.007 0.000 1.028 74 K CB 0.636 33.139 32.500 0.005 0.000 0.919 74 K HN 0.163 nan 8.250 nan 0.000 0.474 75 P HA -0.065 nan 4.420 nan 0.000 0.264 75 P C -1.065 176.236 177.300 0.002 0.000 1.183 75 P CA 0.429 63.524 63.100 -0.009 0.000 0.763 75 P CB 0.381 32.080 31.700 -0.002 0.000 0.807 76 D N -0.804 119.604 120.400 0.013 0.000 2.870 76 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 76 D C -0.154 176.158 176.300 0.020 0.000 1.147 76 D CA 0.918 54.933 54.000 0.025 0.000 0.757 76 D CB -1.187 39.628 40.800 0.024 0.000 1.091 76 D HN 0.465 nan 8.370 nan 0.000 0.429 77 D N 0.401 120.806 120.400 0.009 0.000 2.342 77 D HA 0.145 4.785 4.640 -0.000 0.000 0.260 77 D C 0.846 177.162 176.300 0.027 0.000 1.278 77 D CA 0.055 54.062 54.000 0.012 0.000 0.910 77 D CB 0.789 41.589 40.800 -0.000 0.000 1.079 77 D HN -0.086 nan 8.370 nan 0.000 0.496 78 S N 3.437 119.156 115.700 0.030 0.000 2.515 78 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 78 S C 1.712 176.337 174.600 0.042 0.000 0.987 78 S CA 0.424 58.647 58.200 0.037 0.000 0.936 78 S CB 0.171 63.390 63.200 0.032 0.000 0.766 78 S HN 0.528 nan 8.310 nan 0.000 0.528 79 R N 0.749 121.273 120.500 0.041 0.000 2.189 79 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 79 R C 0.117 176.454 176.300 0.062 0.000 1.074 79 R CA 0.393 56.524 56.100 0.052 0.000 0.991 79 R CB -0.137 30.193 30.300 0.050 0.000 0.883 79 R HN 0.177 nan 8.270 nan 0.000 0.457 80 V N 2.129 122.074 119.914 0.053 0.000 2.405 80 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 80 V C 1.365 177.487 176.094 0.046 0.000 1.048 80 V CA 0.239 62.564 62.300 0.042 0.000 0.966 80 V CB 0.963 32.800 31.823 0.023 0.000 1.015 80 V HN 0.195 nan 8.190 nan 0.000 0.477 81 I N 3.483 124.049 120.570 -0.006 0.000 2.480 81 I HA 0.219 4.389 4.170 -0.000 0.000 0.251 81 I C 1.115 177.196 176.117 -0.060 0.000 1.124 81 I CA 1.131 62.404 61.300 -0.044 0.000 1.444 81 I CB 0.168 38.096 38.000 -0.121 0.000 1.098 81 I HN 0.711 nan 8.210 nan 0.000 0.428 82 A N -0.126 122.646 122.820 -0.080 0.000 2.594 82 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 82 A C -1.393 176.281 177.584 0.151 0.000 1.071 82 A CA -0.416 51.628 52.037 0.012 0.000 0.685 82 A CB 0.907 19.846 19.000 -0.101 0.000 1.285 82 A HN 0.456 nan 8.150 nan 0.000 0.405 83 H N -1.491 117.660 119.070 0.135 0.000 3.079 83 H HA 0.736 5.292 4.556 -0.000 0.000 0.356 83 H C -0.274 175.177 175.328 0.205 0.000 1.221 83 H CA -0.112 56.030 56.048 0.157 0.000 1.185 83 H CB 0.842 30.627 29.762 0.037 0.000 1.882 83 H HN 0.838 nan 8.280 nan 0.000 0.543 84 T N -0.583 114.169 114.554 0.331 0.000 2.847 84 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 84 T C 0.324 175.206 174.700 0.304 0.000 0.984 84 T CA -0.913 61.322 62.100 0.225 0.000 0.988 84 T CB 0.984 69.994 68.868 0.237 0.000 1.040 84 T HN 0.896 nan 8.240 nan 0.000 0.528 85 K N 0.243 120.769 120.400 0.210 0.000 2.132 85 K HA 0.397 4.717 4.320 -0.000 0.000 0.240 85 K C -0.355 176.368 176.600 0.206 0.000 1.036 85 K CA -0.958 55.454 56.287 0.209 0.000 0.888 85 K CB 0.224 32.806 32.500 0.137 0.000 1.071 85 K HN 0.486 nan 8.250 nan 0.000 0.502 86 L N 2.269 123.597 121.223 0.175 0.000 2.319 86 L HA 0.310 4.650 4.340 -0.000 0.000 0.280 86 L C -0.410 176.554 176.870 0.156 0.000 1.099 86 L CA -0.159 54.790 54.840 0.180 0.000 0.828 86 L CB 0.374 42.528 42.059 0.158 0.000 1.150 86 L HN 0.662 nan 8.230 nan 0.000 0.442 87 I N 1.960 122.647 120.570 0.196 0.000 2.603 87 I HA 0.869 5.039 4.170 -0.000 0.000 0.300 87 I C 0.370 176.584 176.117 0.162 0.000 1.017 87 I CA -0.667 60.734 61.300 0.168 0.000 1.098 87 I CB 1.777 39.894 38.000 0.194 0.000 1.279 87 I HN 0.599 nan 8.210 nan 0.000 0.437 88 G N 2.333 111.149 108.800 0.028 0.000 2.532 88 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 88 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 88 G C -0.274 174.396 174.900 -0.383 0.000 1.349 88 G CA -0.461 44.531 45.100 -0.181 0.000 1.038 88 G HN 0.940 nan 8.290 nan 0.000 0.518 89 S N -1.477 113.823 115.700 -0.667 0.000 2.560 89 S HA 0.398 4.868 4.470 -0.000 0.000 0.284 89 S C 1.470 175.998 174.600 -0.119 0.000 1.327 89 S CA 0.687 58.618 58.200 -0.448 0.000 1.055 89 S CB 0.809 63.829 63.200 -0.301 0.000 0.868 89 S HN 2.453 nan 8.310 nan 0.000 0.506 90 G N 1.838 110.635 108.800 -0.005 0.000 2.267 90 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.257 90 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.257 90 G C -0.102 174.815 174.900 0.030 0.000 0.998 90 G CA 0.445 45.555 45.100 0.018 0.000 0.620 90 G HN 0.847 nan 8.290 nan 0.000 0.529 91 E N 0.568 120.790 120.200 0.036 0.000 2.280 91 E HA 0.600 4.950 4.350 -0.000 0.000 0.264 91 E C 0.319 176.972 176.600 0.088 0.000 1.064 91 E CA -0.213 56.219 56.400 0.053 0.000 0.900 91 E CB 0.997 30.726 29.700 0.047 0.000 1.123 91 E HN 0.616 nan 8.360 nan 0.000 0.418 92 K N 0.505 120.947 120.400 0.070 0.000 2.533 92 K HA 0.634 4.954 4.320 -0.000 0.000 0.272 92 K C -1.628 175.005 176.600 0.055 0.000 0.985 92 K CA -0.818 55.510 56.287 0.068 0.000 0.876 92 K CB 2.318 34.842 32.500 0.040 0.000 1.452 92 K HN 0.383 nan 8.250 nan 0.000 0.439 93 D N -0.532 119.894 120.400 0.044 0.000 2.685 93 D HA 0.408 5.048 4.640 -0.000 0.000 0.236 93 D C -1.749 174.546 176.300 -0.008 0.000 1.233 93 D CA -0.199 53.818 54.000 0.029 0.000 0.760 93 D CB 2.547 43.387 40.800 0.065 0.000 1.410 93 D HN 0.585 nan 8.370 nan 0.000 0.439 94 S N 0.170 115.850 115.700 -0.033 0.000 2.570 94 S HA 0.759 5.229 4.470 -0.000 0.000 0.286 94 S C -1.383 173.179 174.600 -0.062 0.000 1.099 94 S CA -0.738 57.413 58.200 -0.082 0.000 0.913 94 S CB 2.000 65.136 63.200 -0.106 0.000 1.085 94 S HN 0.405 nan 8.310 nan 0.000 0.480 95 V N 2.073 121.938 119.914 -0.082 0.000 2.656 95 V HA 0.732 4.852 4.120 -0.000 0.000 0.307 95 V C -1.013 175.072 176.094 -0.015 0.000 1.051 95 V CA -0.095 62.198 62.300 -0.011 0.000 0.893 95 V CB 2.137 34.010 31.823 0.083 0.000 0.999 95 V HN 0.959 nan 8.190 nan 0.000 0.426 96 T N 7.631 122.191 114.554 0.011 0.000 2.807 96 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 96 T C -0.844 173.920 174.700 0.108 0.000 0.993 96 T CA -0.104 61.971 62.100 -0.041 0.000 0.970 96 T CB 0.926 69.735 68.868 -0.098 0.000 0.950 96 T HN 0.650 nan 8.240 nan 0.000 0.441 97 F N -0.470 119.495 119.950 0.025 0.000 2.603 97 F HA 0.740 5.267 4.527 -0.001 0.000 0.317 97 F C -0.693 175.134 175.800 0.045 0.000 1.066 97 F CA -1.502 56.525 58.000 0.045 0.000 0.941 97 F CB 0.844 39.892 39.000 0.080 0.000 1.291 97 F HN 0.185 nan 8.300 nan 0.000 0.472 98 D N 1.707 122.229 120.400 0.203 0.000 2.348 98 D HA 0.196 4.835 4.640 -0.000 0.000 0.253 98 D C 1.143 177.535 176.300 0.152 0.000 1.161 98 D CA -0.103 53.957 54.000 0.101 0.000 0.876 98 D CB 2.038 42.891 40.800 0.088 0.000 1.160 98 D HN 0.488 nan 8.370 nan 0.000 0.459 99 V N 2.232 122.173 119.914 0.045 0.000 3.078 99 V HA -0.184 3.936 4.120 -0.000 0.000 0.265 99 V C 2.181 178.309 176.094 0.056 0.000 1.122 99 V CA 1.719 64.048 62.300 0.049 0.000 1.141 99 V CB -0.607 31.206 31.823 -0.017 0.000 0.735 99 V HN 0.591 nan 8.190 nan 0.000 0.498 100 S N -0.260 115.474 115.700 0.057 0.000 2.522 100 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 100 S C 1.623 176.257 174.600 0.056 0.000 0.986 100 S CA 0.479 58.708 58.200 0.049 0.000 0.929 100 S CB -0.328 62.898 63.200 0.043 0.000 0.769 100 S HN 0.640 nan 8.310 nan 0.000 0.529 101 K N 0.746 121.187 120.400 0.068 0.000 2.487 101 K HA 0.256 4.576 4.320 -0.000 0.000 0.192 101 K C -0.304 176.297 176.600 0.002 0.000 1.027 101 K CA 0.216 56.534 56.287 0.053 0.000 1.054 101 K CB -0.118 32.422 32.500 0.067 0.000 0.824 101 K HN 0.439 nan 8.250 nan 0.000 0.510 102 L N 2.290 123.493 121.223 -0.033 0.000 2.283 102 L HA 0.264 4.604 4.340 -0.000 0.000 0.281 102 L C -0.132 176.813 176.870 0.125 0.000 1.033 102 L CA -0.661 54.107 54.840 -0.120 0.000 0.848 102 L CB 0.842 42.713 42.059 -0.312 0.000 1.226 102 L HN -0.090 nan 8.230 nan 0.000 0.429 103 K N 1.593 122.155 120.400 0.269 0.000 2.180 103 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 103 K C 0.472 177.187 176.600 0.191 0.000 1.014 103 K CA -0.165 56.238 56.287 0.193 0.000 0.913 103 K CB 0.545 33.139 32.500 0.158 0.000 1.008 103 K HN 0.621 nan 8.250 nan 0.000 0.490 104 E N 0.042 120.308 120.200 0.110 0.000 2.343 104 E HA 0.347 4.697 4.350 -0.000 0.000 0.269 104 E C 1.009 177.640 176.600 0.052 0.000 1.047 104 E CA -0.043 56.406 56.400 0.082 0.000 0.874 104 E CB 0.405 30.137 29.700 0.055 0.000 1.033 104 E HN 0.740 nan 8.360 nan 0.000 0.409 105 G N 0.761 109.582 108.800 0.034 0.000 2.363 105 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.238 105 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.238 105 G C 0.718 175.589 174.900 -0.048 0.000 1.062 105 G CA 0.613 45.711 45.100 -0.002 0.000 0.629 105 G HN 0.963 nan 8.290 nan 0.000 0.514 106 E N 0.900 121.055 120.200 -0.075 0.000 2.418 106 E HA 0.557 4.907 4.350 -0.000 0.000 0.261 106 E C 0.198 176.558 176.600 -0.401 0.000 1.070 106 E CA 0.181 56.423 56.400 -0.262 0.000 0.931 106 E CB 0.543 30.050 29.700 -0.321 0.000 0.954 106 E HN 0.395 nan 8.360 nan 0.000 0.439 107 Q N 1.943 121.438 119.800 -0.510 0.000 2.333 107 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 107 Q C -1.718 173.963 176.000 -0.532 0.000 1.012 107 Q CA -0.502 55.081 55.803 -0.368 0.000 0.824 107 Q CB 0.965 29.596 28.738 -0.178 0.000 1.290 107 Q HN 0.509 nan 8.270 nan 0.000 0.449 108 Y N 1.992 122.300 120.300 0.013 0.000 2.485 108 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 108 Y C -0.246 175.672 175.900 0.030 0.000 0.998 108 Y CA -0.946 57.164 58.100 0.018 0.000 1.059 108 Y CB 1.672 40.145 38.460 0.021 0.000 1.234 108 Y HN 0.355 nan 8.280 nan 0.000 0.461 109 M N 4.018 123.733 119.600 0.190 0.000 2.327 109 M HA 0.336 4.816 4.480 -0.000 0.000 0.298 109 M C -1.049 175.333 176.300 0.136 0.000 1.065 109 M CA -0.841 54.528 55.300 0.114 0.000 0.916 109 M CB 1.788 34.419 32.600 0.052 0.000 1.630 109 M HN 0.686 nan 8.290 nan 0.000 0.442 110 F N 2.267 122.193 119.950 -0.041 0.000 2.408 110 F HA 0.964 5.491 4.527 -0.000 0.000 0.325 110 F C -0.923 174.859 175.800 -0.029 0.000 1.082 110 F CA -0.865 56.892 58.000 -0.404 0.000 1.032 110 F CB 0.958 39.561 39.000 -0.662 0.000 1.259 110 F HN 0.521 nan 8.300 nan 0.000 0.503 111 F N -0.403 119.445 119.950 -0.171 0.000 2.842 111 F HA 0.458 4.985 4.527 -0.000 0.000 0.319 111 F C -1.699 174.271 175.800 0.283 0.000 1.159 111 F CA -2.083 55.964 58.000 0.079 0.000 0.902 111 F CB 0.156 39.126 39.000 -0.051 0.000 1.311 111 F HN 0.843 nan 8.300 nan 0.000 0.453 112 C N 2.038 121.671 119.300 0.555 0.000 2.307 112 C HA 0.803 5.263 4.460 -0.000 0.000 0.340 112 C C 1.229 176.429 174.990 0.350 0.000 1.275 112 C CA 0.420 59.657 59.018 0.365 0.000 1.811 112 C CB -0.081 27.782 27.740 0.206 0.000 2.372 112 C HN 1.122 nan 8.230 nan 0.000 0.531 113 A N 4.603 127.578 122.820 0.259 0.000 2.275 113 A HA 0.545 4.865 4.320 -0.000 0.000 0.212 113 A C 1.190 178.763 177.584 -0.019 0.000 1.201 113 A CA 0.607 52.787 52.037 0.239 0.000 0.843 113 A CB -0.458 18.706 19.000 0.273 0.000 0.873 113 A HN 1.371 nan 8.150 nan 0.000 0.492 114 A N 0.376 123.077 122.820 -0.198 0.000 2.462 114 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 114 A C 0.967 177.999 177.584 -0.921 0.000 1.076 114 A CA 0.129 51.671 52.037 -0.825 0.000 0.773 114 A CB -0.332 18.130 19.000 -0.896 0.000 1.010 114 A HN 1.631 nan 8.150 nan 0.000 0.493 115 A N 1.848 123.912 122.820 -1.260 0.000 2.573 115 A HA 0.419 4.738 4.320 -0.000 0.000 0.266 115 A C 1.607 179.049 177.584 -0.235 0.000 1.007 115 A CA 1.335 53.017 52.037 -0.591 0.000 0.878 115 A CB -1.273 17.451 19.000 -0.460 0.000 0.886 115 A HN 2.763 nan 8.150 nan 0.000 0.507 116 A N 1.677 124.443 122.820 -0.089 0.000 3.907 116 A HA -0.249 4.071 4.320 -0.000 0.000 0.257 116 A C 1.304 178.952 177.584 0.107 0.000 0.945 116 A CA 1.641 53.695 52.037 0.028 0.000 1.394 116 A CB -2.845 16.192 19.000 0.060 0.000 1.011 116 A HN 1.111 nan 8.150 nan 0.000 0.829 117 H N -0.759 118.257 119.070 -0.090 0.000 2.428 117 H HA 0.131 4.687 4.556 -0.000 0.000 0.296 117 H C 2.597 177.892 175.328 -0.055 0.000 1.062 117 H CA 1.033 57.044 56.048 -0.061 0.000 1.350 117 H CB 0.064 29.805 29.762 -0.035 0.000 1.403 117 H HN 0.809 nan 8.280 nan 0.000 0.533 118 A N 1.181 124.056 122.820 0.091 0.000 1.968 118 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 118 A C 2.528 180.100 177.584 -0.021 0.000 1.169 118 A CA 1.007 53.066 52.037 0.037 0.000 0.638 118 A CB -0.514 18.486 19.000 0.001 0.000 0.812 118 A HN 0.416 nan 8.150 nan 0.000 0.446 119 A N -0.279 122.525 122.820 -0.027 0.000 2.067 119 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 119 A C 2.060 179.625 177.584 -0.032 0.000 1.158 119 A CA 1.474 53.488 52.037 -0.038 0.000 0.661 119 A CB -0.605 18.374 19.000 -0.036 0.000 0.801 119 A HN 1.025 nan 8.150 nan 0.000 0.452 120 A N -1.653 121.149 122.820 -0.029 0.000 2.302 120 A HA 0.513 4.833 4.320 -0.000 0.000 0.219 120 A C 1.276 178.832 177.584 -0.047 0.000 1.243 120 A CA 0.969 52.979 52.037 -0.046 0.000 0.856 120 A CB -1.119 17.836 19.000 -0.075 0.000 0.893 120 A HN 2.001 nan 8.150 nan 0.000 0.491 121 A N -1.389 121.411 122.820 -0.033 0.000 2.996 121 A HA -0.164 4.156 4.320 -0.000 0.000 0.257 121 A C 0.438 178.023 177.584 0.001 0.000 1.394 121 A CA 1.024 53.049 52.037 -0.020 0.000 0.820 121 A CB -2.605 16.386 19.000 -0.016 0.000 1.054 121 A HN 0.516 nan 8.150 nan 0.000 0.619 122 M N 0.177 119.766 119.600 -0.019 0.000 2.974 122 M HA 0.305 4.785 4.480 -0.000 0.000 0.301 122 M C 0.470 176.929 176.300 0.266 0.000 1.409 122 M CA 0.834 56.118 55.300 -0.028 0.000 1.515 122 M CB -0.387 31.978 32.600 -0.393 0.000 1.163 122 M HN 0.592 nan 8.290 nan 0.000 0.520 123 K N 0.449 120.986 120.400 0.227 0.000 2.672 123 K HA 0.916 5.236 4.320 -0.000 0.000 0.295 123 K C -0.856 175.412 176.600 -0.554 0.000 1.042 123 K CA -1.208 54.995 56.287 -0.140 0.000 0.869 123 K CB 1.464 33.907 32.500 -0.096 0.000 1.541 123 K HN 0.405 nan 8.250 nan 0.000 0.396 124 G N -0.031 108.141 108.800 -1.046 0.000 2.349 124 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 124 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 124 G C -1.410 173.199 174.900 -0.486 0.000 1.380 124 G CA -0.326 44.305 45.100 -0.781 0.000 0.811 124 G HN 0.880 nan 8.290 nan 0.000 0.519 125 T N -1.606 112.942 114.554 -0.010 0.000 2.909 125 T HA 0.688 5.038 4.350 -0.000 0.000 0.286 125 T C -0.235 174.672 174.700 0.344 0.000 1.002 125 T CA -0.566 61.610 62.100 0.127 0.000 1.074 125 T CB 1.825 70.751 68.868 0.097 0.000 0.984 125 T HN 1.025 nan 8.240 nan 0.000 0.495 126 L N 2.195 123.605 121.223 0.313 0.000 2.349 126 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 126 L C -0.897 176.089 176.870 0.194 0.000 0.996 126 L CA -0.312 54.694 54.840 0.277 0.000 0.825 126 L CB 1.795 44.038 42.059 0.306 0.000 1.243 126 L HN 0.889 nan 8.230 nan 0.000 0.412 127 T N 5.424 120.044 114.554 0.110 0.000 2.824 127 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 127 T C -0.218 174.496 174.700 0.023 0.000 0.993 127 T CA -0.478 61.677 62.100 0.092 0.000 0.967 127 T CB 1.513 70.429 68.868 0.080 0.000 0.960 127 T HN 0.422 nan 8.240 nan 0.000 0.441 128 L N 3.719 124.969 121.223 0.045 0.000 2.455 128 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 128 L C 0.572 177.450 176.870 0.014 0.000 1.174 128 L CA 0.102 54.948 54.840 0.010 0.000 0.869 128 L CB 0.341 42.425 42.059 0.041 0.000 1.130 128 L HN 0.646 nan 8.230 nan 0.000 0.474 129 K N 0.000 120.399 120.400 -0.002 0.000 2.780 129 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 129 K CA 0.000 56.292 56.287 0.009 0.000 0.838 129 K CB 0.000 32.505 32.500 0.009 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543