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 1jvo_1_K DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 E N -0.072 120.103 120.200 -0.040 0.000 2.129 2 E HA 0.501 4.851 4.350 0.000 0.000 0.268 2 E C -0.704 175.873 176.600 -0.039 0.000 0.900 2 E CA 0.107 56.500 56.400 -0.012 0.000 0.755 2 E CB 0.901 30.592 29.700 -0.014 0.000 1.117 2 E HN 1.224 nan 8.360 nan 0.000 0.410 3 c N 2.777 121.406 118.600 0.048 0.000 4.534 3 c HA -0.150 4.420 4.570 0.000 0.000 0.275 3 c C 0.134 173.837 174.090 -0.645 0.000 1.291 3 c CA 0.863 57.200 56.329 0.013 0.000 1.876 3 c CB -3.111 39.376 42.510 -0.038 0.000 1.339 3 c HN 0.762 nan 8.230 nan 0.000 0.746 4 S N -1.912 113.360 115.700 -0.713 0.000 2.552 4 S HA 0.790 5.260 4.470 0.000 0.000 0.272 4 S C -1.262 173.034 174.600 -0.507 0.000 1.150 4 S CA -0.001 57.634 58.200 -0.942 0.000 0.849 4 S CB 2.026 64.919 63.200 -0.512 0.000 1.113 4 S HN 1.633 nan 8.310 nan 0.000 0.458 5 V N 1.062 120.700 119.914 -0.460 0.000 2.971 5 V HA 0.682 4.802 4.120 0.000 0.000 0.309 5 V C -2.054 173.901 176.094 -0.232 0.000 1.130 5 V CA -0.575 61.608 62.300 -0.195 0.000 0.964 5 V CB 2.302 34.114 31.823 -0.019 0.000 1.029 5 V HN 1.066 nan 8.190 nan 0.000 0.427 6 D N 4.785 125.093 120.400 -0.154 0.000 2.303 6 D HA 0.586 5.226 4.640 0.000 0.000 0.236 6 D C -0.553 175.679 176.300 -0.114 0.000 1.068 6 D CA 0.300 54.217 54.000 -0.138 0.000 0.830 6 D CB 1.867 42.613 40.800 -0.091 0.000 1.109 6 D HN 0.649 nan 8.370 nan 0.000 0.496 7 I N 1.234 121.723 120.570 -0.134 0.000 2.689 7 I HA 0.381 4.551 4.170 0.000 0.000 0.299 7 I C -1.257 174.874 176.117 0.024 0.000 1.059 7 I CA -0.555 60.696 61.300 -0.083 0.000 1.055 7 I CB 1.543 39.408 38.000 -0.225 0.000 1.243 7 I HN 0.193 nan 8.210 nan 0.000 0.425 8 Q N 3.885 123.755 119.800 0.116 0.000 2.413 8 Q HA 0.644 4.984 4.340 0.000 0.000 0.276 8 Q C -0.896 175.218 176.000 0.189 0.000 1.099 8 Q CA -1.003 54.879 55.803 0.132 0.000 0.814 8 Q CB 2.419 31.195 28.738 0.064 0.000 1.379 8 Q HN 0.803 nan 8.270 nan 0.000 0.436 9 G N 1.401 110.223 108.800 0.036 0.000 2.644 9 G HA2 0.448 4.408 3.960 0.000 0.000 0.300 9 G HA3 0.448 4.408 3.960 0.000 0.000 0.300 9 G C -0.858 173.870 174.900 -0.286 0.000 1.395 9 G CA -0.506 44.437 45.100 -0.263 0.000 0.964 9 G HN 0.624 nan 8.290 nan 0.000 0.511 10 N N 0.638 119.198 118.700 -0.233 0.000 2.538 10 N HA 0.301 5.042 4.740 0.000 0.000 0.292 10 N C 0.346 175.838 175.510 -0.030 0.000 1.262 10 N CA -0.879 52.086 53.050 -0.143 0.000 0.976 10 N CB 1.217 39.660 38.487 -0.073 0.000 1.161 10 N HN 0.152 nan 8.380 nan 0.000 0.598 11 D N -1.118 119.286 120.400 0.008 0.000 2.269 11 D HA -0.085 4.556 4.640 0.000 0.000 0.208 11 D C 0.604 176.892 176.300 -0.019 0.000 0.963 11 D CA 1.027 55.046 54.000 0.032 0.000 0.864 11 D CB -0.013 40.815 40.800 0.045 0.000 0.936 11 D HN 0.512 nan 8.370 nan 0.000 0.505 12 Q N -0.056 119.718 119.800 -0.042 0.000 2.466 12 Q HA 0.148 4.489 4.340 0.000 0.000 0.210 12 Q C 0.669 176.598 176.000 -0.117 0.000 0.961 12 Q CA -0.150 55.616 55.803 -0.062 0.000 0.953 12 Q CB -0.267 28.442 28.738 -0.048 0.000 1.011 12 Q HN 0.177 nan 8.270 nan 0.000 0.516 13 M N 0.200 119.699 119.600 -0.169 0.000 2.347 13 M HA -0.322 4.158 4.480 0.000 0.000 0.198 13 M C -1.539 174.546 176.300 -0.358 0.000 0.549 13 M CA 0.648 55.749 55.300 -0.331 0.000 0.481 13 M CB -0.824 31.574 32.600 -0.336 0.000 1.393 13 M HN 0.242 nan 8.290 nan 0.000 0.905 14 Q N -0.003 119.579 119.800 -0.363 0.000 2.418 14 Q HA 0.595 4.935 4.340 0.000 0.000 0.282 14 Q C -1.301 174.535 176.000 -0.275 0.000 1.044 14 Q CA -0.832 54.801 55.803 -0.282 0.000 0.813 14 Q CB 1.787 30.458 28.738 -0.111 0.000 1.428 14 Q HN 0.285 nan 8.270 nan 0.000 0.402 15 F N 2.009 121.928 119.950 -0.051 0.000 2.379 15 F HA 0.180 4.707 4.527 0.000 0.000 0.332 15 F C 1.270 177.092 175.800 0.038 0.000 1.096 15 F CA -1.025 56.986 58.000 0.019 0.000 1.105 15 F CB 0.781 39.888 39.000 0.178 0.000 1.189 15 F HN 0.528 nan 8.300 nan 0.000 0.515 16 N N 1.006 119.867 118.700 0.268 0.000 2.484 16 N HA 0.051 4.791 4.740 0.000 0.000 0.245 16 N C -0.425 175.171 175.510 0.143 0.000 1.184 16 N CA 0.293 53.432 53.050 0.148 0.000 0.884 16 N CB 0.304 38.847 38.487 0.093 0.000 1.182 16 N HN 0.639 nan 8.380 nan 0.000 0.493 17 T N -0.088 114.590 114.554 0.207 0.000 3.041 17 T HA 0.096 4.446 4.350 0.000 0.000 0.359 17 T C -1.496 173.400 174.700 0.327 0.000 1.846 17 T CA -0.584 61.634 62.100 0.197 0.000 1.066 17 T CB -0.312 68.635 68.868 0.131 0.000 1.774 17 T HN 0.385 nan 8.240 nan 0.000 0.509 18 N N 1.448 120.325 118.700 0.296 0.000 2.194 18 N HA 0.582 5.322 4.740 0.000 0.000 0.231 18 N C -0.400 175.301 175.510 0.319 0.000 1.247 18 N CA 0.118 53.362 53.050 0.325 0.000 0.884 18 N CB 1.438 40.010 38.487 0.141 0.000 1.146 18 N HN 0.846 nan 8.380 nan 0.000 0.516 19 A N 0.517 123.549 122.820 0.353 0.000 2.456 19 A HA 0.669 4.989 4.320 0.000 0.000 0.288 19 A C -1.395 176.335 177.584 0.244 0.000 1.042 19 A CA -0.600 51.616 52.037 0.297 0.000 0.738 19 A CB 0.892 19.990 19.000 0.162 0.000 1.266 19 A HN 0.197 nan 8.150 nan 0.000 0.407 20 I N 1.658 122.382 120.570 0.258 0.000 2.474 20 I HA 0.483 4.653 4.170 0.000 0.000 0.294 20 I C -0.261 175.899 176.117 0.070 0.000 1.005 20 I CA -0.437 60.938 61.300 0.125 0.000 1.113 20 I CB 2.599 40.647 38.000 0.080 0.000 1.289 20 I HN 0.560 nan 8.210 nan 0.000 0.436 21 T N 5.252 119.811 114.554 0.009 0.000 2.786 21 T HA 0.409 4.759 4.350 0.000 0.000 0.283 21 T C -0.368 174.233 174.700 -0.165 0.000 0.992 21 T CA -0.408 61.671 62.100 -0.036 0.000 0.954 21 T CB 1.662 70.534 68.868 0.008 0.000 0.934 21 T HN 0.151 nan 8.240 nan 0.000 0.440 22 V N 3.932 123.692 119.914 -0.257 0.000 2.370 22 V HA 0.252 4.373 4.120 0.000 0.000 0.279 22 V C 0.337 176.329 176.094 -0.170 0.000 1.029 22 V CA -0.886 61.157 62.300 -0.428 0.000 0.870 22 V CB 1.429 32.903 31.823 -0.583 0.000 0.984 22 V HN 0.803 nan 8.190 nan 0.000 0.451 23 D N 4.067 124.414 120.400 -0.088 0.000 2.425 23 D HA 0.081 4.721 4.640 0.000 0.000 0.247 23 D C 1.133 177.415 176.300 -0.029 0.000 1.147 23 D CA 0.109 54.093 54.000 -0.025 0.000 0.879 23 D CB 1.189 41.998 40.800 0.015 0.000 1.179 23 D HN 0.485 nan 8.370 nan 0.000 0.456 24 K N 1.258 121.648 120.400 -0.017 0.000 2.211 24 K HA -0.136 4.184 4.320 0.000 0.000 0.204 24 K C 1.884 178.479 176.600 -0.008 0.000 1.047 24 K CA 1.260 57.541 56.287 -0.011 0.000 0.935 24 K CB -0.019 32.481 32.500 0.001 0.000 0.728 24 K HN 0.454 nan 8.250 nan 0.000 0.452 25 S N 0.272 115.970 115.700 -0.004 0.000 2.474 25 S HA -0.071 4.399 4.470 0.000 0.000 0.235 25 S C 0.987 175.584 174.600 -0.005 0.000 0.997 25 S CA 0.119 58.317 58.200 -0.003 0.000 0.949 25 S CB -0.597 62.603 63.200 0.000 0.000 0.766 25 S HN 0.168 nan 8.310 nan 0.000 0.517 26 c N 2.579 121.177 118.600 -0.003 0.000 2.593 26 c HA 0.445 5.015 4.570 0.000 0.000 0.409 26 c C 1.673 175.748 174.090 -0.026 0.000 1.304 26 c CA -0.602 55.725 56.329 -0.004 0.000 2.007 26 c CB 0.709 43.243 42.510 0.039 0.000 2.614 26 c HN 0.452 nan 8.230 nan 0.000 0.585 27 K N 0.851 121.230 120.400 -0.035 0.000 2.076 27 K HA -0.016 4.304 4.320 0.000 0.000 0.204 27 K C 0.896 177.454 176.600 -0.069 0.000 1.051 27 K CA 1.290 57.552 56.287 -0.041 0.000 0.949 27 K CB 0.021 32.499 32.500 -0.036 0.000 0.726 27 K HN 0.908 nan 8.250 nan 0.000 0.443 28 Q N -1.583 118.160 119.800 -0.095 0.000 2.456 28 Q HA 0.439 4.779 4.340 0.000 0.000 0.284 28 Q C -1.258 174.627 176.000 -0.192 0.000 1.061 28 Q CA -0.945 54.752 55.803 -0.175 0.000 0.799 28 Q CB 1.531 30.181 28.738 -0.146 0.000 1.445 28 Q HN -0.063 nan 8.270 nan 0.000 0.411 29 F N 0.411 119.974 119.950 -0.645 0.000 2.561 29 F HA 0.650 5.177 4.527 0.000 0.000 0.321 29 F C -1.026 174.485 175.800 -0.482 0.000 1.065 29 F CA -0.336 57.300 58.000 -0.607 0.000 0.934 29 F CB 2.662 41.178 39.000 -0.807 0.000 1.215 29 F HN 0.613 nan 8.300 nan 0.000 0.471 30 T N 4.005 117.999 114.554 -0.933 0.000 2.848 30 T HA 0.572 4.922 4.350 0.000 0.000 0.285 30 T C -1.275 173.016 174.700 -0.682 0.000 0.995 30 T CA -0.556 61.194 62.100 -0.583 0.000 0.970 30 T CB 1.598 70.207 68.868 -0.432 0.000 0.976 30 T HN 0.329 nan 8.240 nan 0.000 0.441 31 V N 4.425 124.064 119.914 -0.458 0.000 2.417 31 V HA 0.457 4.577 4.120 0.000 0.000 0.291 31 V C -0.455 175.383 176.094 -0.426 0.000 1.024 31 V CA -0.999 60.951 62.300 -0.582 0.000 0.861 31 V CB 1.636 32.818 31.823 -1.068 0.000 0.985 31 V HN 0.782 nan 8.190 nan 0.000 0.436 32 N N 4.514 122.999 118.700 -0.358 0.000 2.476 32 N HA 0.419 5.159 4.740 0.000 0.000 0.257 32 N C -0.945 174.461 175.510 -0.174 0.000 0.970 32 N CA -0.430 52.488 53.050 -0.221 0.000 0.938 32 N CB 2.231 40.615 38.487 -0.172 0.000 1.144 32 N HN 0.477 nan 8.380 nan 0.000 0.500 33 L N 2.301 123.462 121.223 -0.104 0.000 2.289 33 L HA 0.514 4.854 4.340 0.000 0.000 0.285 33 L C -0.047 176.859 176.870 0.061 0.000 1.049 33 L CA -0.199 54.642 54.840 0.002 0.000 0.804 33 L CB 1.019 43.134 42.059 0.092 0.000 1.195 33 L HN 0.560 nan 8.230 nan 0.000 0.428 34 S N 2.887 118.643 115.700 0.093 0.000 2.549 34 S HA 0.469 4.939 4.470 0.000 0.000 0.280 34 S C -0.951 173.749 174.600 0.166 0.000 1.109 34 S CA -0.743 57.524 58.200 0.112 0.000 0.905 34 S CB 1.400 64.637 63.200 0.063 0.000 1.081 34 S HN 0.721 nan 8.310 nan 0.000 0.477 35 H N 3.590 122.720 119.070 0.099 0.000 2.697 35 H HA 0.402 4.958 4.556 0.000 0.000 0.270 35 H C -2.248 173.120 175.328 0.066 0.000 1.188 35 H CA -2.081 54.033 56.048 0.110 0.000 1.322 35 H CB 1.619 31.435 29.762 0.090 0.000 1.405 35 H HN 0.517 nan 8.280 nan 0.000 0.502 36 P HA 0.067 nan 4.420 nan 0.000 0.249 36 P C 0.871 178.271 177.300 0.168 0.000 1.241 36 P CA 0.114 63.295 63.100 0.135 0.000 0.781 36 P CB 0.407 32.144 31.700 0.062 0.000 1.088 37 G N 0.740 109.744 108.800 0.341 0.000 2.516 37 G HA2 0.074 4.034 3.960 0.000 0.000 0.276 37 G HA3 0.074 4.034 3.960 0.000 0.000 0.276 37 G C 0.511 175.515 174.900 0.173 0.000 1.390 37 G CA -0.315 44.953 45.100 0.280 0.000 1.050 37 G HN 0.104 nan 8.290 nan 0.000 0.519 38 N N -2.002 116.758 118.700 0.100 0.000 2.297 38 N HA 0.184 4.924 4.740 0.000 0.000 0.208 38 N C 0.366 175.859 175.510 -0.028 0.000 1.176 38 N CA -0.326 52.737 53.050 0.022 0.000 0.882 38 N CB 0.409 38.908 38.487 0.022 0.000 1.134 38 N HN 0.203 nan 8.380 nan 0.000 0.489 39 L N 3.035 124.246 121.223 -0.021 0.000 2.439 39 L HA 0.269 4.610 4.340 0.000 0.000 0.269 39 L C -1.964 174.805 176.870 -0.167 0.000 1.179 39 L CA -1.546 53.255 54.840 -0.065 0.000 0.828 39 L CB 0.116 42.152 42.059 -0.037 0.000 1.106 39 L HN -0.042 nan 8.230 nan 0.000 0.467 40 P HA 0.050 nan 4.420 nan 0.000 0.276 40 P C -0.002 177.220 177.300 -0.130 0.000 1.261 40 P CA -0.641 62.381 63.100 -0.130 0.000 0.800 40 P CB 0.912 32.576 31.700 -0.060 0.000 1.066 41 K N 0.353 120.695 120.400 -0.096 0.000 2.173 41 K HA -0.199 4.121 4.320 0.000 0.000 0.207 41 K C 1.673 178.333 176.600 0.100 0.000 1.046 41 K CA 1.713 57.989 56.287 -0.019 0.000 0.929 41 K CB -0.519 32.000 32.500 0.032 0.000 0.720 41 K HN 0.379 nan 8.250 nan 0.000 0.453 42 C N -0.459 118.901 119.300 0.099 0.000 2.413 42 C HA -0.112 4.348 4.460 0.000 0.000 0.278 42 C C 2.615 177.765 174.990 0.267 0.000 1.224 42 C CA 0.798 59.934 59.018 0.197 0.000 1.732 42 C CB -0.580 27.230 27.740 0.116 0.000 2.050 42 C HN 0.335 nan 8.230 nan 0.000 0.463 43 V N -0.543 119.417 119.914 0.077 0.000 2.300 43 V HA -0.025 4.095 4.120 0.000 0.000 0.241 43 V C 1.600 177.538 176.094 -0.261 0.000 1.034 43 V CA 1.533 63.843 62.300 0.016 0.000 1.021 43 V CB -0.445 31.381 31.823 0.005 0.000 0.662 43 V HN 0.431 nan 8.190 nan 0.000 0.458 44 M N 1.096 120.519 119.600 -0.294 0.000 2.756 44 M HA 0.451 4.931 4.480 0.000 0.000 0.320 44 M C 0.628 176.552 176.300 -0.625 0.000 1.245 44 M CA -0.758 54.303 55.300 -0.398 0.000 0.972 44 M CB -0.428 32.081 32.600 -0.151 0.000 1.327 44 M HN 0.217 nan 8.290 nan 0.000 0.505 45 G N 0.571 108.956 108.800 -0.693 0.000 2.432 45 G HA2 0.283 4.244 3.960 0.000 0.000 0.239 45 G HA3 0.283 4.244 3.960 0.000 0.000 0.239 45 G C -0.691 174.096 174.900 -0.188 0.000 1.291 45 G CA -0.091 44.821 45.100 -0.313 0.000 0.863 45 G HN 0.569 nan 8.290 nan 0.000 0.560 46 H N 0.568 119.791 119.070 0.254 0.000 2.821 46 H HA 0.500 5.056 4.556 0.000 0.000 0.373 46 H C -0.090 175.431 175.328 0.322 0.000 1.165 46 H CA -0.902 55.309 56.048 0.272 0.000 1.154 46 H CB 2.419 32.284 29.762 0.170 0.000 1.765 46 H HN 0.716 nan 8.280 nan 0.000 0.549 47 N N -0.251 118.752 118.700 0.505 0.000 2.732 47 N HA 0.179 4.919 4.740 0.000 0.000 0.259 47 N C -1.840 173.976 175.510 0.509 0.000 1.402 47 N CA -0.953 52.359 53.050 0.437 0.000 0.829 47 N CB 1.639 40.331 38.487 0.341 0.000 1.495 47 N HN 0.632 nan 8.380 nan 0.000 0.511 48 W N 1.409 122.833 121.300 0.206 0.000 2.424 48 W HA 0.694 5.354 4.660 0.000 0.000 0.318 48 W C -1.733 174.768 176.519 -0.030 0.000 1.016 48 W CA -0.504 56.897 57.345 0.093 0.000 1.268 48 W CB 1.046 30.498 29.460 -0.013 0.000 1.297 48 W HN 0.393 nan 8.180 nan 0.000 0.428 49 V N 7.465 127.047 119.914 -0.553 0.000 2.555 49 V HA 0.515 4.635 4.120 0.000 0.000 0.302 49 V C -0.878 174.516 176.094 -1.166 0.000 1.038 49 V CA -1.064 60.813 62.300 -0.704 0.000 0.887 49 V CB 1.450 32.831 31.823 -0.736 0.000 0.991 49 V HN 0.392 nan 8.190 nan 0.000 0.434 50 L N 4.736 125.508 121.223 -0.752 0.000 2.362 50 L HA 0.950 5.290 4.340 0.000 0.000 0.275 50 L C -0.112 176.648 176.870 -0.184 0.000 0.998 50 L CA 0.502 54.993 54.840 -0.582 0.000 0.820 50 L CB 1.894 43.566 42.059 -0.646 0.000 1.270 50 L HN 0.973 nan 8.230 nan 0.000 0.415 51 S N 0.831 116.563 115.700 0.053 0.000 2.661 51 S HA 0.592 5.063 4.470 0.000 0.000 0.268 51 S C -0.575 174.206 174.600 0.301 0.000 1.162 51 S CA -0.265 58.047 58.200 0.188 0.000 0.817 51 S CB 0.721 64.052 63.200 0.217 0.000 1.141 51 S HN 0.922 nan 8.310 nan 0.000 0.477 52 T N -0.762 113.939 114.554 0.246 0.000 2.918 52 T HA 0.579 4.929 4.350 0.000 0.000 0.302 52 T C 1.666 176.390 174.700 0.041 0.000 1.045 52 T CA -0.174 61.991 62.100 0.110 0.000 1.114 52 T CB 0.690 69.570 68.868 0.021 0.000 0.965 52 T HN 1.515 nan 8.240 nan 0.000 0.540 53 A N 2.478 125.280 122.820 -0.029 0.000 2.032 53 A HA 0.038 4.358 4.320 0.000 0.000 0.221 53 A C 2.568 180.111 177.584 -0.069 0.000 1.165 53 A CA 1.876 53.880 52.037 -0.055 0.000 0.645 53 A CB -1.368 17.586 19.000 -0.076 0.000 0.807 53 A HN 1.275 nan 8.150 nan 0.000 0.453 54 A N -0.887 121.900 122.820 -0.056 0.000 2.014 54 A HA -0.054 4.266 4.320 0.000 0.000 0.218 54 A C 1.584 179.144 177.584 -0.041 0.000 1.163 54 A CA 1.501 53.508 52.037 -0.051 0.000 0.652 54 A CB -0.199 18.775 19.000 -0.043 0.000 0.808 54 A HN 0.451 nan 8.150 nan 0.000 0.449 55 D N -1.199 119.190 120.400 -0.018 0.000 2.367 55 D HA 0.031 4.672 4.640 0.000 0.000 0.207 55 D C 1.710 177.990 176.300 -0.034 0.000 1.034 55 D CA 0.319 54.318 54.000 -0.002 0.000 0.861 55 D CB -0.067 40.761 40.800 0.047 0.000 0.943 55 D HN 0.514 nan 8.370 nan 0.000 0.515 56 M N 0.713 120.247 119.600 -0.109 0.000 2.163 56 M HA -0.352 4.129 4.480 0.000 0.000 0.258 56 M C 2.204 178.300 176.300 -0.340 0.000 1.071 56 M CA 1.847 56.930 55.300 -0.361 0.000 1.093 56 M CB 0.037 32.310 32.600 -0.544 0.000 1.285 56 M HN -0.185 nan 8.290 nan 0.000 0.420 57 Q N 0.069 119.724 119.800 -0.242 0.000 2.096 57 Q HA -0.141 4.199 4.340 0.000 0.000 0.208 57 Q C 1.844 177.778 176.000 -0.109 0.000 0.993 57 Q CA 2.611 58.311 55.803 -0.172 0.000 0.862 57 Q CB -1.139 27.526 28.738 -0.122 0.000 0.915 57 Q HN 0.737 nan 8.270 nan 0.000 0.416 58 G N -0.755 108.001 108.800 -0.074 0.000 2.459 58 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 58 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 58 G C 1.475 176.369 174.900 -0.011 0.000 1.183 58 G CA 1.283 46.364 45.100 -0.033 0.000 0.776 58 G HN 0.329 nan 8.290 nan 0.000 0.552 59 V N 0.477 120.399 119.914 0.013 0.000 2.343 59 V HA -0.184 3.936 4.120 0.000 0.000 0.247 59 V C 3.064 179.203 176.094 0.075 0.000 1.051 59 V CA 1.570 63.916 62.300 0.078 0.000 1.036 59 V CB -0.527 31.415 31.823 0.199 0.000 0.654 59 V HN 0.249 nan 8.190 nan 0.000 0.451 60 V N -0.042 119.879 119.914 0.012 0.000 2.287 60 V HA -0.294 3.826 4.120 0.000 0.000 0.248 60 V C 2.575 178.662 176.094 -0.012 0.000 1.053 60 V CA 2.707 65.009 62.300 0.002 0.000 1.027 60 V CB -1.098 30.655 31.823 -0.117 0.000 0.646 60 V HN 0.620 nan 8.190 nan 0.000 0.447 61 T N -0.397 114.138 114.554 -0.031 0.000 2.708 61 T HA -0.191 4.159 4.350 0.000 0.000 0.266 61 T C 1.658 176.354 174.700 -0.006 0.000 1.037 61 T CA 1.744 63.828 62.100 -0.026 0.000 1.146 61 T CB -0.361 68.488 68.868 -0.031 0.000 0.865 61 T HN 0.498 nan 8.240 nan 0.000 0.435 62 D N 0.669 121.073 120.400 0.007 0.000 2.183 62 D HA 0.021 4.661 4.640 0.000 0.000 0.203 62 D C 2.372 178.692 176.300 0.033 0.000 0.969 62 D CA 0.936 54.945 54.000 0.016 0.000 0.842 62 D CB -0.600 40.209 40.800 0.016 0.000 0.957 62 D HN 0.469 nan 8.370 nan 0.000 0.484 63 G N 1.323 110.154 108.800 0.052 0.000 2.421 63 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 63 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 63 G C 1.580 176.569 174.900 0.149 0.000 1.171 63 G CA 0.715 45.869 45.100 0.090 0.000 0.775 63 G HN 0.199 nan 8.290 nan 0.000 0.543 64 M N 0.911 120.559 119.600 0.081 0.000 2.108 64 M HA -0.057 4.423 4.480 0.000 0.000 0.261 64 M C 2.707 179.076 176.300 0.115 0.000 1.066 64 M CA 1.944 57.279 55.300 0.058 0.000 1.107 64 M CB -0.126 32.429 32.600 -0.074 0.000 1.356 64 M HN 0.281 nan 8.290 nan 0.000 0.406 65 A N -0.746 122.106 122.820 0.053 0.000 2.015 65 A HA -0.101 4.219 4.320 0.000 0.000 0.219 65 A C 2.073 179.671 177.584 0.023 0.000 1.163 65 A CA 1.877 53.932 52.037 0.030 0.000 0.646 65 A CB -0.774 18.232 19.000 0.010 0.000 0.806 65 A HN 0.612 nan 8.150 nan 0.000 0.448 66 S N -1.000 114.716 115.700 0.028 0.000 2.400 66 S HA 0.282 4.752 4.470 0.000 0.000 0.232 66 S C 1.201 175.749 174.600 -0.086 0.000 1.025 66 S CA 0.963 59.151 58.200 -0.020 0.000 0.993 66 S CB -0.641 62.548 63.200 -0.019 0.000 0.808 66 S HN 1.821 nan 8.310 nan 0.000 0.478 67 G N 0.472 109.205 108.800 -0.111 0.000 2.712 67 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 67 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 67 G C 0.053 174.480 174.900 -0.788 0.000 1.321 67 G CA -0.268 44.653 45.100 -0.299 0.000 0.813 67 G HN 0.361 nan 8.290 nan 0.000 0.599 68 L N 0.378 121.025 121.223 -0.960 0.000 2.137 68 L HA -0.081 4.259 4.340 0.000 0.000 0.213 68 L C 2.408 179.006 176.870 -0.453 0.000 1.085 68 L CA 3.259 57.548 54.840 -0.919 0.000 0.760 68 L CB -0.497 41.340 42.059 -0.370 0.000 0.893 68 L HN 0.700 nan 8.230 nan 0.000 0.434 69 D N -0.858 119.368 120.400 -0.289 0.000 2.264 69 D HA -0.138 4.502 4.640 0.000 0.000 0.208 69 D C 1.352 177.563 176.300 -0.147 0.000 0.966 69 D CA 0.765 54.668 54.000 -0.163 0.000 0.864 69 D CB -0.310 40.426 40.800 -0.107 0.000 0.933 69 D HN 0.362 nan 8.370 nan 0.000 0.499 70 K N 0.674 120.954 120.400 -0.200 0.000 2.410 70 K HA 0.036 4.356 4.320 0.000 0.000 0.200 70 K C -0.310 176.210 176.600 -0.132 0.000 1.023 70 K CA -0.214 55.992 56.287 -0.135 0.000 1.149 70 K CB 0.285 32.717 32.500 -0.113 0.000 0.859 70 K HN -0.115 nan 8.250 nan 0.000 0.514 71 D N 0.005 120.300 120.400 -0.175 0.000 2.911 71 D HA -0.220 4.420 4.640 0.000 0.000 0.227 71 D C -0.913 175.396 176.300 0.016 0.000 1.164 71 D CA 0.589 54.550 54.000 -0.065 0.000 0.782 71 D CB -1.638 39.174 40.800 0.020 0.000 1.094 71 D HN 0.268 nan 8.370 nan 0.000 0.425 72 Y N -2.499 117.777 120.300 -0.040 0.000 3.234 72 Y HA -0.253 4.297 4.550 0.000 0.000 0.207 72 Y C 0.154 176.025 175.900 -0.047 0.000 1.316 72 Y CA 0.598 58.659 58.100 -0.064 0.000 1.309 72 Y CB -1.437 36.969 38.460 -0.090 0.000 1.408 72 Y HN 0.326 nan 8.280 nan 0.000 0.544 73 L N 0.238 121.477 121.223 0.028 0.000 2.505 73 L HA 0.301 4.642 4.340 0.000 0.000 0.266 73 L C 0.068 176.920 176.870 -0.031 0.000 0.954 73 L CA -1.092 53.733 54.840 -0.025 0.000 0.852 73 L CB 2.150 44.114 42.059 -0.158 0.000 1.282 73 L HN 0.080 nan 8.230 nan 0.000 0.403 74 K N 4.345 124.740 120.400 -0.009 0.000 2.447 74 K HA 0.198 4.518 4.320 0.000 0.000 0.281 74 K C -2.282 174.313 176.600 -0.008 0.000 1.031 74 K CA -1.085 55.200 56.287 -0.004 0.000 1.019 74 K CB 0.730 33.236 32.500 0.009 0.000 0.918 74 K HN 0.162 nan 8.250 nan 0.000 0.476 75 P HA -0.081 nan 4.420 nan 0.000 0.262 75 P C -1.130 176.183 177.300 0.021 0.000 1.182 75 P CA 0.531 63.636 63.100 0.007 0.000 0.761 75 P CB 0.324 32.027 31.700 0.005 0.000 0.795 76 D N 0.111 120.535 120.400 0.039 0.000 2.708 76 D HA -0.195 4.445 4.640 0.000 0.000 0.236 76 D C -0.061 176.265 176.300 0.044 0.000 1.146 76 D CA 1.029 55.059 54.000 0.049 0.000 0.662 76 D CB -0.859 39.965 40.800 0.040 0.000 1.059 76 D HN 0.475 nan 8.370 nan 0.000 0.428 77 D N 0.387 120.812 120.400 0.042 0.000 2.371 77 D HA 0.059 4.699 4.640 0.000 0.000 0.256 77 D C 1.355 177.687 176.300 0.053 0.000 1.193 77 D CA 0.361 54.385 54.000 0.040 0.000 0.881 77 D CB 0.898 41.718 40.800 0.034 0.000 1.143 77 D HN 0.157 nan 8.370 nan 0.000 0.473 78 S N 4.055 119.783 115.700 0.048 0.000 2.447 78 S HA -0.123 4.347 4.470 0.000 0.000 0.233 78 S C 1.545 176.180 174.600 0.057 0.000 1.006 78 S CA 0.422 58.652 58.200 0.051 0.000 0.957 78 S CB -0.004 63.221 63.200 0.042 0.000 0.773 78 S HN 0.528 nan 8.310 nan 0.000 0.507 79 R N 0.723 121.258 120.500 0.059 0.000 2.316 79 R HA 0.184 4.524 4.340 0.000 0.000 0.202 79 R C -0.355 175.995 176.300 0.082 0.000 1.029 79 R CA 0.237 56.379 56.100 0.069 0.000 1.018 79 R CB -0.175 30.165 30.300 0.066 0.000 0.888 79 R HN 0.285 nan 8.270 nan 0.000 0.471 80 V N 1.876 121.836 119.914 0.076 0.000 2.348 80 V HA 0.096 4.216 4.120 0.000 0.000 0.270 80 V C 1.395 177.519 176.094 0.050 0.000 1.037 80 V CA -0.135 62.208 62.300 0.072 0.000 0.872 80 V CB 1.209 33.092 31.823 0.101 0.000 1.002 80 V HN 0.181 nan 8.190 nan 0.000 0.464 81 I N 3.350 123.914 120.570 -0.011 0.000 2.353 81 I HA 0.111 4.281 4.170 0.000 0.000 0.248 81 I C 1.115 177.161 176.117 -0.119 0.000 1.119 81 I CA 1.343 62.602 61.300 -0.068 0.000 1.417 81 I CB 0.083 37.987 38.000 -0.160 0.000 1.078 81 I HN 0.722 nan 8.210 nan 0.000 0.421 82 A N -0.164 122.567 122.820 -0.150 0.000 2.608 82 A HA 0.680 5.000 4.320 0.000 0.000 0.292 82 A C -1.392 176.222 177.584 0.051 0.000 1.066 82 A CA -0.469 51.493 52.037 -0.124 0.000 0.676 82 A CB 1.044 19.814 19.000 -0.382 0.000 1.277 82 A HN 0.473 nan 8.150 nan 0.000 0.413 83 H N -1.691 117.433 119.070 0.089 0.000 3.060 83 H HA 0.732 5.288 4.556 0.000 0.000 0.330 83 H C -0.397 175.035 175.328 0.172 0.000 1.305 83 H CA -0.065 56.070 56.048 0.145 0.000 1.209 83 H CB 0.587 30.377 29.762 0.046 0.000 1.913 83 H HN 1.110 nan 8.280 nan 0.000 0.534 84 T N -0.775 114.005 114.554 0.377 0.000 2.893 84 T HA 0.530 4.880 4.350 0.000 0.000 0.279 84 T C -0.038 174.883 174.700 0.369 0.000 0.991 84 T CA -1.164 61.095 62.100 0.265 0.000 0.950 84 T CB 1.117 70.123 68.868 0.230 0.000 1.223 84 T HN 0.678 nan 8.240 nan 0.000 0.585 85 K N -0.272 120.278 120.400 0.249 0.000 2.179 85 K HA 0.483 4.803 4.320 0.000 0.000 0.238 85 K C -0.585 176.152 176.600 0.229 0.000 1.033 85 K CA -0.929 55.494 56.287 0.227 0.000 0.926 85 K CB 0.407 32.999 32.500 0.153 0.000 1.151 85 K HN 0.400 nan 8.250 nan 0.000 0.492 86 L N 2.555 123.900 121.223 0.202 0.000 2.278 86 L HA 0.282 4.622 4.340 0.000 0.000 0.287 86 L C -0.379 176.604 176.870 0.188 0.000 1.072 86 L CA 0.003 54.985 54.840 0.237 0.000 0.819 86 L CB -0.036 42.172 42.059 0.247 0.000 1.176 86 L HN 0.489 nan 8.230 nan 0.000 0.435 87 I N 1.930 122.625 120.570 0.208 0.000 2.562 87 I HA 0.896 5.066 4.170 0.000 0.000 0.301 87 I C 0.387 176.552 176.117 0.080 0.000 1.003 87 I CA -0.611 60.776 61.300 0.145 0.000 1.127 87 I CB 1.753 39.857 38.000 0.174 0.000 1.304 87 I HN 0.593 nan 8.210 nan 0.000 0.446 88 G N 2.230 110.994 108.800 -0.060 0.000 2.671 88 G HA2 0.351 4.312 3.960 0.000 0.000 0.275 88 G HA3 0.351 4.312 3.960 0.000 0.000 0.275 88 G C -0.610 173.927 174.900 -0.605 0.000 1.368 88 G CA -0.763 44.149 45.100 -0.312 0.000 1.044 88 G HN 0.753 nan 8.290 nan 0.000 0.543 89 S N -1.128 114.102 115.700 -0.784 0.000 2.558 89 S HA 0.362 4.833 4.470 0.000 0.000 0.293 89 S C 1.728 176.223 174.600 -0.175 0.000 1.292 89 S CA 1.401 59.263 58.200 -0.563 0.000 1.063 89 S CB -0.146 62.885 63.200 -0.283 0.000 0.831 89 S HN 2.257 nan 8.310 nan 0.000 0.499 90 G N 3.562 112.353 108.800 -0.015 0.000 2.302 90 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 90 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 90 G C 0.150 175.068 174.900 0.030 0.000 0.995 90 G CA 0.748 45.862 45.100 0.022 0.000 0.622 90 G HN 0.742 nan 8.290 nan 0.000 0.538 91 E N -0.082 120.131 120.200 0.021 0.000 2.620 91 E HA 0.611 4.961 4.350 0.000 0.000 0.255 91 E C 0.218 176.863 176.600 0.074 0.000 1.346 91 E CA 0.119 56.542 56.400 0.038 0.000 1.013 91 E CB 0.649 30.366 29.700 0.028 0.000 1.131 91 E HN 0.318 nan 8.360 nan 0.000 0.608 92 K N 0.093 120.531 120.400 0.063 0.000 2.597 92 K HA 0.356 4.676 4.320 0.000 0.000 0.282 92 K C -2.204 174.427 176.600 0.051 0.000 0.975 92 K CA -0.407 55.917 56.287 0.062 0.000 0.867 92 K CB 2.078 34.600 32.500 0.036 0.000 1.465 92 K HN 0.428 nan 8.250 nan 0.000 0.417 93 D N -0.196 120.229 120.400 0.042 0.000 2.694 93 D HA 0.571 5.212 4.640 0.000 0.000 0.260 93 D C -1.745 174.551 176.300 -0.007 0.000 1.250 93 D CA -0.209 53.809 54.000 0.030 0.000 0.763 93 D CB 1.996 42.836 40.800 0.067 0.000 1.311 93 D HN 0.453 nan 8.370 nan 0.000 0.420 94 S N -0.223 115.462 115.700 -0.025 0.000 2.579 94 S HA 0.769 5.239 4.470 0.000 0.000 0.272 94 S C -1.770 172.795 174.600 -0.058 0.000 1.141 94 S CA -0.700 57.456 58.200 -0.073 0.000 0.843 94 S CB 1.982 65.125 63.200 -0.096 0.000 1.122 94 S HN 0.557 nan 8.310 nan 0.000 0.468 95 V N 2.050 121.915 119.914 -0.082 0.000 2.711 95 V HA 0.710 4.830 4.120 0.000 0.000 0.304 95 V C -1.242 174.866 176.094 0.025 0.000 1.097 95 V CA 0.008 62.293 62.300 -0.024 0.000 0.906 95 V CB 1.976 33.803 31.823 0.008 0.000 1.015 95 V HN 0.920 nan 8.190 nan 0.000 0.427 96 T N 7.936 122.520 114.554 0.050 0.000 2.829 96 T HA 0.808 5.158 4.350 0.000 0.000 0.280 96 T C -0.877 173.936 174.700 0.189 0.000 0.999 96 T CA -0.137 61.990 62.100 0.047 0.000 0.983 96 T CB 1.097 69.925 68.868 -0.067 0.000 0.968 96 T HN 0.767 nan 8.240 nan 0.000 0.446 97 F N -0.636 119.319 119.950 0.007 0.000 2.613 97 F HA 0.750 5.278 4.527 0.000 0.000 0.314 97 F C -0.890 174.933 175.800 0.038 0.000 1.075 97 F CA -1.782 56.234 58.000 0.026 0.000 0.945 97 F CB 0.429 39.460 39.000 0.051 0.000 1.310 97 F HN 0.228 nan 8.300 nan 0.000 0.467 98 D N 1.296 121.752 120.400 0.093 0.000 2.348 98 D HA 0.285 4.925 4.640 0.000 0.000 0.253 98 D C 1.152 177.450 176.300 -0.003 0.000 1.161 98 D CA -0.081 53.916 54.000 -0.005 0.000 0.876 98 D CB 1.816 42.641 40.800 0.042 0.000 1.160 98 D HN 0.475 nan 8.370 nan 0.000 0.459 99 V N 2.478 122.326 119.914 -0.111 0.000 2.568 99 V HA -0.278 3.842 4.120 0.000 0.000 0.253 99 V C 2.273 178.374 176.094 0.011 0.000 1.072 99 V CA 2.104 64.356 62.300 -0.080 0.000 1.084 99 V CB -0.714 31.056 31.823 -0.089 0.000 0.676 99 V HN 0.682 nan 8.190 nan 0.000 0.469 100 S N 0.363 116.075 115.700 0.021 0.000 2.387 100 S HA -0.297 4.173 4.470 0.000 0.000 0.230 100 S C 1.874 176.511 174.600 0.062 0.000 1.035 100 S CA 1.572 59.795 58.200 0.038 0.000 1.014 100 S CB -0.524 62.696 63.200 0.033 0.000 0.836 100 S HN 0.646 nan 8.310 nan 0.000 0.466 101 K N 0.811 121.263 120.400 0.087 0.000 2.211 101 K HA 0.051 4.371 4.320 0.000 0.000 0.204 101 K C 0.396 177.037 176.600 0.068 0.000 1.047 101 K CA 0.603 56.945 56.287 0.091 0.000 0.935 101 K CB -0.515 32.058 32.500 0.122 0.000 0.728 101 K HN 0.439 nan 8.250 nan 0.000 0.452 102 L N 2.099 123.347 121.223 0.042 0.000 2.371 102 L HA 0.120 4.461 4.340 0.000 0.000 0.272 102 L C 0.040 176.992 176.870 0.138 0.000 1.124 102 L CA -0.375 54.462 54.840 -0.005 0.000 0.816 102 L CB 0.789 42.794 42.059 -0.091 0.000 1.129 102 L HN 0.056 nan 8.230 nan 0.000 0.448 103 K N 2.370 122.943 120.400 0.288 0.000 2.483 103 K HA 0.365 4.685 4.320 0.000 0.000 0.256 103 K C -0.524 176.196 176.600 0.201 0.000 0.961 103 K CA -0.760 55.647 56.287 0.201 0.000 0.873 103 K CB 1.873 34.469 32.500 0.160 0.000 1.107 103 K HN 0.464 nan 8.250 nan 0.000 0.432 104 E N 1.846 122.127 120.200 0.135 0.000 2.565 104 E HA -0.094 4.256 4.350 0.000 0.000 0.268 104 E C 0.816 177.455 176.600 0.064 0.000 1.000 104 E CA 2.179 58.639 56.400 0.100 0.000 0.964 104 E CB 0.130 29.868 29.700 0.062 0.000 0.955 104 E HN 0.897 nan 8.360 nan 0.000 0.459 105 G N 3.235 112.059 108.800 0.041 0.000 2.358 105 G HA2 -0.344 3.616 3.960 0.000 0.000 0.224 105 G HA3 -0.344 3.616 3.960 0.000 0.000 0.224 105 G C 0.307 175.178 174.900 -0.047 0.000 1.073 105 G CA 0.324 45.425 45.100 0.002 0.000 0.635 105 G HN 0.671 nan 8.290 nan 0.000 0.509 106 E N 1.032 121.176 120.200 -0.094 0.000 2.345 106 E HA 0.567 4.917 4.350 0.000 0.000 0.259 106 E C 0.224 176.584 176.600 -0.400 0.000 1.117 106 E CA -0.411 55.836 56.400 -0.255 0.000 0.913 106 E CB 0.366 29.860 29.700 -0.344 0.000 1.057 106 E HN 0.468 nan 8.360 nan 0.000 0.432 107 Q N 1.734 121.286 119.800 -0.412 0.000 2.256 107 Q HA 0.259 4.599 4.340 0.000 0.000 0.254 107 Q C -1.421 174.299 176.000 -0.468 0.000 0.916 107 Q CA -0.280 55.333 55.803 -0.318 0.000 0.932 107 Q CB 1.006 29.644 28.738 -0.166 0.000 1.207 107 Q HN 0.405 nan 8.270 nan 0.000 0.426 108 Y N 1.578 121.895 120.300 0.030 0.000 2.409 108 Y HA 0.475 5.025 4.550 0.000 0.000 0.343 108 Y C -0.126 175.802 175.900 0.046 0.000 0.973 108 Y CA -0.844 57.282 58.100 0.042 0.000 1.064 108 Y CB 1.480 39.976 38.460 0.059 0.000 1.207 108 Y HN 0.430 nan 8.280 nan 0.000 0.452 109 M N 4.974 124.710 119.600 0.225 0.000 2.393 109 M HA 0.425 4.905 4.480 0.000 0.000 0.316 109 M C -1.105 175.315 176.300 0.200 0.000 1.087 109 M CA -0.727 54.654 55.300 0.136 0.000 0.937 109 M CB 1.795 34.443 32.600 0.078 0.000 1.668 109 M HN 0.638 nan 8.290 nan 0.000 0.438 110 F N 1.746 121.705 119.950 0.015 0.000 2.556 110 F HA 0.987 5.514 4.527 0.000 0.000 0.327 110 F C -1.124 174.622 175.800 -0.091 0.000 1.059 110 F CA -1.232 56.492 58.000 -0.461 0.000 0.953 110 F CB 1.338 39.819 39.000 -0.864 0.000 1.227 110 F HN 0.572 nan 8.300 nan 0.000 0.478 111 F N -0.375 119.549 119.950 -0.045 0.000 2.944 111 F HA 0.477 5.004 4.527 0.000 0.000 0.324 111 F C -1.657 174.328 175.800 0.309 0.000 1.151 111 F CA -2.064 56.048 58.000 0.187 0.000 0.883 111 F CB 0.188 39.200 39.000 0.020 0.000 1.341 111 F HN 0.855 nan 8.300 nan 0.000 0.456 112 C N 1.766 121.387 119.300 0.536 0.000 2.295 112 C HA 0.636 5.097 4.460 0.000 0.000 0.331 112 C C 1.378 176.616 174.990 0.414 0.000 1.280 112 C CA 0.600 59.869 59.018 0.418 0.000 1.746 112 C CB 0.224 28.156 27.740 0.319 0.000 2.328 112 C HN 1.075 nan 8.230 nan 0.000 0.521 113 T N 2.429 117.181 114.554 0.330 0.000 3.235 113 T HA 0.164 4.514 4.350 0.000 0.000 0.251 113 T C 0.077 174.814 174.700 0.061 0.000 1.060 113 T CA -0.196 62.055 62.100 0.250 0.000 0.949 113 T CB -0.493 68.512 68.868 0.228 0.000 1.020 113 T HN 0.639 nan 8.240 nan 0.000 0.564 114 F N 3.196 123.086 119.950 -0.099 0.000 2.484 114 F HA 0.396 4.923 4.527 0.000 0.000 0.360 114 F C -2.350 173.066 175.800 -0.640 0.000 1.101 114 F CA -2.732 54.960 58.000 -0.513 0.000 1.251 114 F CB 0.570 39.236 39.000 -0.557 0.000 1.132 114 F HN -0.041 nan 8.300 nan 0.000 0.570 115 P HA 0.017 nan 4.420 nan 0.000 0.255 115 P C 0.486 177.678 177.300 -0.180 0.000 1.151 115 P CA 2.080 64.808 63.100 -0.619 0.000 0.767 115 P CB -0.060 31.164 31.700 -0.792 0.000 0.736 116 G N 2.499 111.266 108.800 -0.056 0.000 2.234 116 G HA2 -0.359 3.602 3.960 0.000 0.000 0.260 116 G HA3 -0.359 3.602 3.960 0.000 0.000 0.260 116 G C 1.093 176.123 174.900 0.216 0.000 0.987 116 G CA 0.419 45.567 45.100 0.081 0.000 0.625 116 G HN 0.660 nan 8.290 nan 0.000 0.532 117 H N 1.057 120.189 119.070 0.103 0.000 2.423 117 H HA -0.017 4.540 4.556 0.000 0.000 0.297 117 H C 2.927 178.280 175.328 0.043 0.000 1.075 117 H CA 1.283 57.378 56.048 0.079 0.000 1.342 117 H CB 0.081 29.924 29.762 0.135 0.000 1.395 117 H HN 0.654 nan 8.280 nan 0.000 0.530 118 S N 0.986 116.797 115.700 0.186 0.000 2.465 118 S HA -0.162 4.308 4.470 0.000 0.000 0.241 118 S C 2.255 176.874 174.600 0.032 0.000 1.000 118 S CA 0.619 58.883 58.200 0.106 0.000 0.964 118 S CB -0.234 62.974 63.200 0.014 0.000 0.763 118 S HN 0.455 nan 8.310 nan 0.000 0.512 119 A N 1.812 124.653 122.820 0.035 0.000 1.858 119 A HA 0.147 4.467 4.320 0.000 0.000 0.216 119 A C 2.296 179.878 177.584 -0.003 0.000 1.190 119 A CA 1.500 53.539 52.037 0.004 0.000 0.617 119 A CB -0.597 18.411 19.000 0.013 0.000 0.827 119 A HN 0.552 nan 8.150 nan 0.000 0.443 120 L N -1.845 119.376 121.223 -0.003 0.000 2.388 120 L HA 0.226 4.566 4.340 0.000 0.000 0.209 120 L C 0.760 177.623 176.870 -0.011 0.000 1.061 120 L CA 0.058 54.885 54.840 -0.022 0.000 0.834 120 L CB -0.031 41.994 42.059 -0.056 0.000 1.029 120 L HN 0.291 nan 8.230 nan 0.000 0.473 121 M N 2.973 122.556 119.600 -0.029 0.000 2.974 121 M HA 0.148 4.628 4.480 0.000 0.000 0.301 121 M C -0.582 175.896 176.300 0.297 0.000 1.409 121 M CA 0.332 55.632 55.300 -0.001 0.000 1.515 121 M CB -0.161 32.169 32.600 -0.449 0.000 1.163 121 M HN -0.009 nan 8.290 nan 0.000 0.520 122 K N 1.188 121.717 120.400 0.215 0.000 2.587 122 K HA 0.869 5.189 4.320 0.000 0.000 0.276 122 K C -1.338 175.033 176.600 -0.381 0.000 0.956 122 K CA -0.610 55.659 56.287 -0.030 0.000 0.857 122 K CB 1.634 34.125 32.500 -0.015 0.000 1.431 122 K HN 0.465 nan 8.250 nan 0.000 0.420 123 G N -0.032 108.127 108.800 -1.068 0.000 2.682 123 G HA2 0.576 4.536 3.960 0.000 0.000 0.303 123 G HA3 0.576 4.536 3.960 0.000 0.000 0.303 123 G C -1.447 173.030 174.900 -0.706 0.000 1.341 123 G CA -0.306 44.255 45.100 -0.898 0.000 0.784 123 G HN 0.919 nan 8.290 nan 0.000 0.497 124 T N -1.793 112.664 114.554 -0.161 0.000 2.855 124 T HA 0.705 5.056 4.350 0.000 0.000 0.281 124 T C -0.632 174.252 174.700 0.307 0.000 1.007 124 T CA -0.618 61.520 62.100 0.064 0.000 1.009 124 T CB 1.808 70.709 68.868 0.055 0.000 0.983 124 T HN 0.804 nan 8.240 nan 0.000 0.455 125 L N 2.369 123.787 121.223 0.326 0.000 2.325 125 L HA 0.676 5.017 4.340 0.000 0.000 0.281 125 L C -0.705 176.306 176.870 0.233 0.000 1.004 125 L CA -0.233 54.790 54.840 0.306 0.000 0.823 125 L CB 1.756 44.009 42.059 0.323 0.000 1.236 125 L HN 0.876 nan 8.230 nan 0.000 0.415 126 T N 5.586 120.229 114.554 0.147 0.000 2.856 126 T HA 0.376 4.726 4.350 0.000 0.000 0.283 126 T C -0.822 173.918 174.700 0.066 0.000 1.008 126 T CA -0.444 61.731 62.100 0.124 0.000 0.997 126 T CB 1.801 70.721 68.868 0.086 0.000 0.992 126 T HN 0.411 nan 8.240 nan 0.000 0.454 127 L N 5.024 126.302 121.223 0.093 0.000 2.314 127 L HA 0.470 4.811 4.340 0.000 0.000 0.275 127 L C 0.194 177.085 176.870 0.035 0.000 1.068 127 L CA -0.370 54.497 54.840 0.045 0.000 0.894 127 L CB -0.285 41.828 42.059 0.091 0.000 1.275 127 L HN 0.766 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.406 120.400 0.011 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543