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 1nmn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGTLLAFDFG TKSIGVAVGQ RITGTARPLP AIKAQDGTPD WNIIERLLKE DATA SEQUENCE WQPDEIIVGL PLNMDGTEQP LTARARKFAN RIHGRFGVEV KLHDERLSTV DATA SEQUENCE XXXXXXXXXX XXXXXXXGKV DSASAVIILE SYFEQGY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 G N 1.268 110.114 108.800 0.076 0.000 2.176 3 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 3 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 3 G C 0.095 175.063 174.900 0.114 0.000 0.979 3 G CA 0.351 45.497 45.100 0.077 0.000 0.641 3 G HN 1.019 nan 8.290 nan 0.000 0.530 4 T N 1.058 115.683 114.554 0.118 0.000 2.817 4 T HA 0.668 5.018 4.350 0.000 0.000 0.293 4 T C -0.169 174.593 174.700 0.104 0.000 0.964 4 T CA 0.119 62.293 62.100 0.123 0.000 1.085 4 T CB 1.922 70.884 68.868 0.157 0.000 0.921 4 T HN 0.286 nan 8.240 nan 0.000 0.502 5 L N 2.909 124.167 121.223 0.059 0.000 2.371 5 L HA 0.643 4.983 4.340 0.000 0.000 0.262 5 L C -0.798 175.974 176.870 -0.163 0.000 1.006 5 L CA -0.581 54.245 54.840 -0.023 0.000 0.818 5 L CB 1.863 43.905 42.059 -0.029 0.000 1.354 5 L HN 0.517 nan 8.230 nan 0.000 0.415 6 L N 1.487 122.595 121.223 -0.191 0.000 2.362 6 L HA 0.940 5.280 4.340 0.000 0.000 0.271 6 L C -0.553 176.097 176.870 -0.366 0.000 1.002 6 L CA -0.721 53.917 54.840 -0.337 0.000 0.818 6 L CB 1.979 43.859 42.059 -0.298 0.000 1.298 6 L HN 0.712 nan 8.230 nan 0.000 0.420 7 A N 2.298 124.819 122.820 -0.499 0.000 2.401 7 A HA 0.885 5.205 4.320 0.000 0.000 0.310 7 A C -1.496 175.817 177.584 -0.452 0.000 1.075 7 A CA -0.337 51.487 52.037 -0.354 0.000 0.746 7 A CB 1.193 20.012 19.000 -0.302 0.000 1.277 7 A HN 0.493 nan 8.150 nan 0.000 0.425 8 F N 0.428 120.399 119.950 0.035 0.000 2.540 8 F HA 0.434 4.961 4.527 -0.000 0.000 0.317 8 F C -0.269 175.611 175.800 0.132 0.000 1.104 8 F CA -0.353 57.725 58.000 0.130 0.000 0.913 8 F CB 2.492 41.703 39.000 0.350 0.000 1.170 8 F HN 0.586 nan 8.300 nan 0.000 0.450 9 D N 3.298 123.849 120.400 0.252 0.000 2.485 9 D HA 0.167 4.807 4.640 0.000 0.000 0.229 9 D C -0.657 175.702 176.300 0.098 0.000 1.101 9 D CA -0.351 53.738 54.000 0.149 0.000 0.906 9 D CB 0.138 40.968 40.800 0.050 0.000 1.019 9 D HN 0.247 nan 8.370 nan 0.000 0.516 10 F N 2.988 122.936 119.950 -0.005 0.000 2.602 10 F HA 0.417 4.944 4.527 -0.000 0.000 0.367 10 F C 0.722 176.433 175.800 -0.150 0.000 1.126 10 F CA 0.864 58.743 58.000 -0.203 0.000 1.321 10 F CB 0.604 39.506 39.000 -0.164 0.000 1.094 10 F HN 0.327 nan 8.300 nan 0.000 0.594 11 G N 2.522 110.549 108.800 -1.288 0.000 2.704 11 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 11 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 11 G C 0.049 174.257 174.900 -1.154 0.000 1.421 11 G CA -0.160 44.403 45.100 -0.897 0.000 0.870 11 G HN 0.805 nan 8.290 nan 0.000 0.492 12 T N -2.101 112.085 114.554 -0.613 0.000 3.043 12 T HA 0.101 4.451 4.350 0.000 0.000 0.263 12 T C 1.533 176.059 174.700 -0.291 0.000 1.094 12 T CA 1.048 62.911 62.100 -0.395 0.000 1.127 12 T CB 0.039 68.817 68.868 -0.150 0.000 0.905 12 T HN 0.402 nan 8.240 nan 0.000 0.490 13 K N -0.002 120.237 120.400 -0.269 0.000 2.399 13 K HA 0.363 4.683 4.320 0.000 0.000 0.196 13 K C 0.309 176.788 176.600 -0.203 0.000 1.103 13 K CA -0.060 56.112 56.287 -0.191 0.000 0.986 13 K CB 0.914 33.335 32.500 -0.132 0.000 0.952 13 K HN 0.229 nan 8.250 nan 0.000 0.541 14 S N 0.495 116.039 115.700 -0.259 0.000 2.533 14 S HA 0.528 4.998 4.470 0.000 0.000 0.271 14 S C -1.723 172.704 174.600 -0.288 0.000 1.143 14 S CA -0.748 57.319 58.200 -0.221 0.000 0.891 14 S CB 1.023 64.135 63.200 -0.148 0.000 1.105 14 S HN 0.100 nan 8.310 nan 0.000 0.468 15 I N 3.392 123.827 120.570 -0.225 0.000 2.410 15 I HA 0.440 4.611 4.170 0.000 0.000 0.286 15 I C 0.895 176.999 176.117 -0.022 0.000 1.009 15 I CA -0.815 60.373 61.300 -0.186 0.000 1.111 15 I CB 1.715 39.573 38.000 -0.236 0.000 1.262 15 I HN 0.748 nan 8.210 nan 0.000 0.443 16 G N 5.340 114.137 108.800 -0.004 0.000 2.503 16 G HA2 0.529 4.489 3.960 0.000 0.000 0.257 16 G HA3 0.529 4.489 3.960 0.000 0.000 0.257 16 G C -0.598 174.311 174.900 0.015 0.000 1.214 16 G CA -0.165 44.934 45.100 -0.002 0.000 0.839 16 G HN 0.360 nan 8.290 nan 0.000 0.559 17 V N 0.390 120.256 119.914 -0.079 0.000 2.638 17 V HA 0.798 4.918 4.120 0.000 0.000 0.306 17 V C 0.127 176.060 176.094 -0.269 0.000 1.052 17 V CA -0.635 61.515 62.300 -0.250 0.000 0.885 17 V CB 1.331 33.042 31.823 -0.186 0.000 0.999 17 V HN 1.245 nan 8.190 nan 0.000 0.424 18 A N 3.215 125.808 122.820 -0.379 0.000 2.475 18 A HA 0.926 5.246 4.320 0.000 0.000 0.301 18 A C -1.322 176.006 177.584 -0.427 0.000 1.059 18 A CA -0.719 51.122 52.037 -0.326 0.000 0.710 18 A CB 2.242 21.093 19.000 -0.248 0.000 1.288 18 A HN 1.154 nan 8.150 nan 0.000 0.408 19 V N 1.011 120.667 119.914 -0.430 0.000 2.628 19 V HA 0.900 5.020 4.120 0.000 0.000 0.306 19 V C 0.236 176.136 176.094 -0.324 0.000 1.045 19 V CA 0.532 62.512 62.300 -0.533 0.000 0.905 19 V CB 1.747 32.984 31.823 -0.976 0.000 0.997 19 V HN 1.606 nan 8.190 nan 0.000 0.436 20 G N 4.406 113.084 108.800 -0.203 0.000 2.574 20 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 20 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 20 G C -1.702 173.294 174.900 0.161 0.000 1.298 20 G CA -0.554 44.572 45.100 0.043 0.000 0.952 20 G HN 0.584 nan 8.290 nan 0.000 0.477 21 Q N 0.345 120.276 119.800 0.219 0.000 2.310 21 Q HA 0.329 4.669 4.340 0.000 0.000 0.270 21 Q C 0.853 176.809 176.000 -0.074 0.000 1.025 21 Q CA -0.735 55.127 55.803 0.097 0.000 0.772 21 Q CB 2.836 31.599 28.738 0.041 0.000 1.253 21 Q HN 0.694 nan 8.270 nan 0.000 0.450 22 R N 1.494 121.918 120.500 -0.127 0.000 2.066 22 R HA -0.013 4.327 4.340 0.000 0.000 0.232 22 R C 1.956 178.105 176.300 -0.251 0.000 1.131 22 R CA 1.107 56.980 56.100 -0.379 0.000 0.955 22 R CB -0.001 30.187 30.300 -0.187 0.000 0.851 22 R HN 0.583 nan 8.270 nan 0.000 0.432 23 I N 0.707 121.207 120.570 -0.117 0.000 2.185 23 I HA -0.321 3.849 4.170 0.000 0.000 0.246 23 I C 2.235 178.300 176.117 -0.086 0.000 1.088 23 I CA 2.059 63.312 61.300 -0.078 0.000 1.347 23 I CB -0.464 37.517 38.000 -0.031 0.000 1.041 23 I HN 0.365 nan 8.210 nan 0.000 0.415 24 T N -2.481 112.021 114.554 -0.086 0.000 3.069 24 T HA 0.305 4.655 4.350 0.000 0.000 0.252 24 T C 1.376 176.011 174.700 -0.108 0.000 1.053 24 T CA 0.312 62.371 62.100 -0.070 0.000 0.964 24 T CB 0.448 69.297 68.868 -0.032 0.000 1.005 24 T HN 0.528 nan 8.240 nan 0.000 0.532 25 G N 2.107 110.778 108.800 -0.216 0.000 2.323 25 G HA2 -0.179 3.781 3.960 0.000 0.000 0.292 25 G HA3 -0.179 3.781 3.960 0.000 0.000 0.292 25 G C 0.126 174.955 174.900 -0.118 0.000 1.040 25 G CA 0.575 45.481 45.100 -0.324 0.000 0.942 25 G HN 1.290 nan 8.290 nan 0.000 0.506 26 T N -3.431 111.123 114.554 0.000 0.000 2.906 26 T HA 0.938 5.288 4.350 0.000 0.000 0.295 26 T C -0.265 174.562 174.700 0.212 0.000 1.075 26 T CA 0.175 62.350 62.100 0.125 0.000 1.005 26 T CB 2.537 71.434 68.868 0.048 0.000 1.136 26 T HN 1.809 nan 8.240 nan 0.000 0.498 27 A N 1.653 124.553 122.820 0.133 0.000 2.413 27 A HA 0.981 5.301 4.320 0.000 0.000 0.307 27 A C -0.329 177.237 177.584 -0.030 0.000 1.087 27 A CA -1.227 50.829 52.037 0.031 0.000 0.750 27 A CB 1.426 20.413 19.000 -0.022 0.000 1.296 27 A HN 1.261 nan 8.150 nan 0.000 0.423 28 R N 1.226 121.672 120.500 -0.090 0.000 2.707 28 R HA 0.689 5.029 4.340 0.000 0.000 0.272 28 R C -3.353 172.871 176.300 -0.127 0.000 1.011 28 R CA -1.595 54.452 56.100 -0.088 0.000 0.893 28 R CB 2.250 32.506 30.300 -0.074 0.000 1.233 28 R HN 0.463 nan 8.270 nan 0.000 0.464 29 P HA 0.276 nan 4.420 nan 0.000 0.282 29 P C -0.785 176.457 177.300 -0.098 0.000 1.249 29 P CA -0.487 62.550 63.100 -0.104 0.000 0.806 29 P CB 1.376 33.035 31.700 -0.068 0.000 0.984 30 L N 2.722 123.879 121.223 -0.109 0.000 2.286 30 L HA 0.517 4.857 4.340 0.000 0.000 0.265 30 L C -2.296 174.553 176.870 -0.036 0.000 1.012 30 L CA -2.988 51.815 54.840 -0.063 0.000 0.818 30 L CB 1.925 43.937 42.059 -0.078 0.000 1.337 30 L HN 0.148 nan 8.230 nan 0.000 0.438 31 P HA 0.028 nan 4.420 nan 0.000 0.265 31 P C -0.627 176.673 177.300 -0.001 0.000 1.193 31 P CA -0.078 63.022 63.100 0.000 0.000 0.765 31 P CB 0.532 32.242 31.700 0.017 0.000 0.823 32 A N 4.193 127.005 122.820 -0.013 0.000 2.475 32 A HA 0.235 4.555 4.320 0.000 0.000 0.239 32 A C 0.189 177.771 177.584 -0.003 0.000 1.087 32 A CA 0.173 52.201 52.037 -0.015 0.000 0.779 32 A CB -0.345 18.633 19.000 -0.037 0.000 1.036 32 A HN 0.512 nan 8.150 nan 0.000 0.506 33 I N 0.928 121.495 120.570 -0.006 0.000 2.406 33 I HA 0.221 4.391 4.170 0.000 0.000 0.290 33 I C 0.134 176.204 176.117 -0.078 0.000 0.999 33 I CA -0.472 60.818 61.300 -0.017 0.000 1.124 33 I CB 1.779 39.792 38.000 0.021 0.000 1.289 33 I HN 0.634 nan 8.210 nan 0.000 0.441 34 K N 4.381 124.734 120.400 -0.078 0.000 2.355 34 K HA 0.607 4.927 4.320 0.000 0.000 0.270 34 K C -0.292 176.222 176.600 -0.144 0.000 1.003 34 K CA -0.239 55.985 56.287 -0.105 0.000 0.957 34 K CB 1.129 33.583 32.500 -0.077 0.000 0.939 34 K HN 0.705 nan 8.250 nan 0.000 0.482 35 A N 1.975 124.693 122.820 -0.169 0.000 2.454 35 A HA 0.337 4.657 4.320 0.000 0.000 0.302 35 A C -1.371 176.129 177.584 -0.139 0.000 1.079 35 A CA -0.627 51.294 52.037 -0.193 0.000 0.731 35 A CB 1.733 20.557 19.000 -0.293 0.000 1.299 35 A HN 0.589 nan 8.150 nan 0.000 0.413 36 Q N 0.946 120.682 119.800 -0.107 0.000 2.462 36 Q HA 0.457 4.797 4.340 0.000 0.000 0.247 36 Q C -0.857 175.117 176.000 -0.044 0.000 1.044 36 Q CA 0.377 56.142 55.803 -0.064 0.000 0.803 36 Q CB 0.430 29.143 28.738 -0.041 0.000 1.190 36 Q HN 0.747 nan 8.270 nan 0.000 0.507 37 D N 3.303 123.675 120.400 -0.048 0.000 2.772 37 D HA -0.212 4.428 4.640 0.000 0.000 0.233 37 D C 0.646 176.968 176.300 0.037 0.000 1.143 37 D CA 2.074 56.069 54.000 -0.009 0.000 0.700 37 D CB -1.059 39.751 40.800 0.017 0.000 1.076 37 D HN 0.997 nan 8.370 nan 0.000 0.430 38 G N -1.850 106.931 108.800 -0.032 0.000 2.176 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 38 G C 0.491 175.445 174.900 0.091 0.000 0.979 38 G CA 0.389 45.543 45.100 0.090 0.000 0.641 38 G HN 0.635 nan 8.290 nan 0.000 0.530 39 T N 3.892 118.440 114.554 -0.010 0.000 2.749 39 T HA 0.604 4.954 4.350 0.000 0.000 0.287 39 T C -1.850 172.701 174.700 -0.248 0.000 0.970 39 T CA -0.613 61.442 62.100 -0.074 0.000 0.980 39 T CB 2.850 71.733 68.868 0.026 0.000 0.924 39 T HN 0.272 nan 8.240 nan 0.000 0.456 40 P HA 0.328 nan 4.420 nan 0.000 0.301 40 P C -0.972 176.037 177.300 -0.484 0.000 1.309 40 P CA -0.544 62.276 63.100 -0.467 0.000 0.782 40 P CB 0.894 32.272 31.700 -0.537 0.000 1.282 41 D N -0.714 119.526 120.400 -0.266 0.000 2.428 41 D HA 0.093 4.733 4.640 0.000 0.000 0.221 41 D C 0.689 176.969 176.300 -0.033 0.000 1.123 41 D CA -0.457 53.484 54.000 -0.098 0.000 0.869 41 D CB -0.370 40.418 40.800 -0.019 0.000 1.032 41 D HN 0.232 nan 8.370 nan 0.000 0.506 42 W N 2.764 124.149 121.300 0.140 0.000 2.359 42 W HA -0.172 4.488 4.660 0.000 0.000 0.275 42 W C 1.791 178.434 176.519 0.207 0.000 1.217 42 W CA 0.011 57.485 57.345 0.214 0.000 1.196 42 W CB -0.174 29.422 29.460 0.227 0.000 1.129 42 W HN 0.403 nan 8.180 nan 0.000 0.566 43 N N 0.513 119.409 118.700 0.326 0.000 2.223 43 N HA -0.159 4.581 4.740 0.000 0.000 0.185 43 N C 1.523 177.125 175.510 0.152 0.000 1.016 43 N CA 1.505 54.685 53.050 0.218 0.000 0.863 43 N CB -0.671 37.904 38.487 0.147 0.000 0.983 43 N HN 0.254 nan 8.380 nan 0.000 0.429 44 I N 0.910 121.559 120.570 0.131 0.000 2.315 44 I HA -0.164 4.006 4.170 0.000 0.000 0.248 44 I C 2.028 178.220 176.117 0.125 0.000 1.117 44 I CA 0.788 62.151 61.300 0.105 0.000 1.404 44 I CB -0.092 37.957 38.000 0.082 0.000 1.071 44 I HN 0.043 nan 8.210 nan 0.000 0.419 45 I N 0.442 121.105 120.570 0.155 0.000 2.353 45 I HA -0.253 3.917 4.170 0.000 0.000 0.248 45 I C 2.554 178.591 176.117 -0.133 0.000 1.119 45 I CA 1.273 62.643 61.300 0.117 0.000 1.417 45 I CB -0.453 37.684 38.000 0.229 0.000 1.078 45 I HN 0.330 nan 8.210 nan 0.000 0.421 46 E N 1.578 121.669 120.200 -0.182 0.000 2.058 46 E HA -0.295 4.055 4.350 0.000 0.000 0.194 46 E C 2.395 178.920 176.600 -0.124 0.000 0.997 46 E CA 1.368 57.567 56.400 -0.336 0.000 0.801 46 E CB -0.051 29.670 29.700 0.035 0.000 0.746 46 E HN 0.263 nan 8.360 nan 0.000 0.450 47 R N 0.321 120.815 120.500 -0.010 0.000 2.096 47 R HA -0.175 4.165 4.340 0.000 0.000 0.240 47 R C 2.550 178.863 176.300 0.022 0.000 1.139 47 R CA 1.593 57.698 56.100 0.008 0.000 0.952 47 R CB -0.338 29.983 30.300 0.034 0.000 0.854 47 R HN 0.260 nan 8.270 nan 0.000 0.436 48 L N 0.593 121.871 121.223 0.091 0.000 2.042 48 L HA -0.235 4.105 4.340 0.000 0.000 0.210 48 L C 2.472 179.470 176.870 0.213 0.000 1.076 48 L CA 1.340 56.321 54.840 0.236 0.000 0.749 48 L CB -0.426 41.809 42.059 0.293 0.000 0.893 48 L HN 0.301 nan 8.230 nan 0.000 0.432 49 L N -0.748 120.511 121.223 0.060 0.000 2.093 49 L HA -0.191 4.149 4.340 0.000 0.000 0.208 49 L C 2.543 179.422 176.870 0.015 0.000 1.085 49 L CA 0.983 55.837 54.840 0.023 0.000 0.755 49 L CB -0.402 41.571 42.059 -0.143 0.000 0.904 49 L HN 0.142 nan 8.230 nan 0.000 0.435 50 K N 0.016 120.399 120.400 -0.028 0.000 2.155 50 K HA -0.134 4.186 4.320 0.000 0.000 0.203 50 K C 1.953 178.509 176.600 -0.075 0.000 1.052 50 K CA 0.865 57.131 56.287 -0.034 0.000 0.948 50 K CB -0.126 32.353 32.500 -0.035 0.000 0.728 50 K HN 0.250 nan 8.250 nan 0.000 0.448 51 E N -1.269 118.853 120.200 -0.130 0.000 2.107 51 E HA -0.130 4.220 4.350 0.000 0.000 0.191 51 E C 0.936 177.249 176.600 -0.479 0.000 0.982 51 E CA 0.964 57.154 56.400 -0.350 0.000 0.809 51 E CB 0.044 29.440 29.700 -0.507 0.000 0.756 51 E HN 0.399 nan 8.360 nan 0.000 0.459 52 W N 0.617 121.913 121.300 -0.006 0.000 3.013 52 W HA 0.190 4.850 4.660 0.000 0.000 0.280 52 W C -0.017 176.505 176.519 0.005 0.000 1.249 52 W CA -0.386 56.958 57.345 -0.002 0.000 1.577 52 W CB 0.675 30.129 29.460 -0.010 0.000 1.057 52 W HN -0.097 nan 8.180 nan 0.000 0.613 53 Q N 0.833 120.737 119.800 0.173 0.000 2.431 53 Q HA -0.185 4.155 4.340 0.000 0.000 0.344 53 Q C -2.364 173.721 176.000 0.143 0.000 1.384 53 Q CA 0.500 56.374 55.803 0.120 0.000 0.984 53 Q CB -1.896 26.890 28.738 0.080 0.000 1.204 53 Q HN 0.188 nan 8.270 nan 0.000 0.392 54 P HA -0.002 nan 4.420 nan 0.000 0.268 54 P C 0.332 177.692 177.300 0.101 0.000 1.205 54 P CA -0.044 63.129 63.100 0.121 0.000 0.771 54 P CB 0.668 32.425 31.700 0.094 0.000 0.858 55 D N 0.679 121.138 120.400 0.098 0.000 2.219 55 D HA -0.093 4.547 4.640 0.000 0.000 0.205 55 D C 0.955 177.309 176.300 0.090 0.000 0.970 55 D CA 1.520 55.576 54.000 0.093 0.000 0.851 55 D CB 0.401 41.262 40.800 0.101 0.000 0.943 55 D HN 0.690 nan 8.370 nan 0.000 0.488 56 E N -0.601 119.646 120.200 0.078 0.000 2.403 56 E HA 0.275 4.625 4.350 0.000 0.000 0.280 56 E C -1.424 175.190 176.600 0.022 0.000 1.101 56 E CA -0.895 55.543 56.400 0.063 0.000 0.856 56 E CB 0.993 30.733 29.700 0.067 0.000 1.303 56 E HN -0.006 nan 8.360 nan 0.000 0.441 57 I N -0.450 120.137 120.570 0.028 0.000 2.530 57 I HA 0.628 4.798 4.170 0.000 0.000 0.297 57 I C -1.490 174.596 176.117 -0.051 0.000 1.011 57 I CA -0.914 60.399 61.300 0.022 0.000 1.107 57 I CB 1.415 39.528 38.000 0.189 0.000 1.285 57 I HN 0.488 nan 8.210 nan 0.000 0.436 58 I N 6.506 126.994 120.570 -0.137 0.000 2.377 58 I HA 0.535 4.705 4.170 0.000 0.000 0.293 58 I C -0.452 175.682 176.117 0.029 0.000 0.987 58 I CA -0.534 60.649 61.300 -0.196 0.000 1.185 58 I CB 1.878 39.542 38.000 -0.559 0.000 1.341 58 I HN 0.401 nan 8.210 nan 0.000 0.455 59 V N 4.912 124.872 119.914 0.077 0.000 2.495 59 V HA 0.631 4.751 4.120 0.000 0.000 0.298 59 V C 0.569 176.755 176.094 0.155 0.000 1.031 59 V CA -0.882 61.535 62.300 0.195 0.000 0.871 59 V CB 1.593 33.541 31.823 0.207 0.000 0.988 59 V HN 0.882 nan 8.190 nan 0.000 0.432 60 G N 3.330 112.238 108.800 0.180 0.000 2.378 60 G HA2 0.421 4.381 3.960 0.000 0.000 0.255 60 G HA3 0.421 4.381 3.960 0.000 0.000 0.255 60 G C -0.757 174.217 174.900 0.123 0.000 1.270 60 G CA -0.155 45.031 45.100 0.143 0.000 0.876 60 G HN 0.619 nan 8.290 nan 0.000 0.521 61 L N 5.741 127.007 121.223 0.071 0.000 2.297 61 L HA 0.421 4.761 4.340 0.000 0.000 0.277 61 L C -1.988 174.899 176.870 0.029 0.000 1.040 61 L CA -2.407 52.459 54.840 0.044 0.000 0.867 61 L CB 1.541 43.608 42.059 0.014 0.000 1.244 61 L HN 0.273 nan 8.230 nan 0.000 0.433 62 P HA 0.176 nan 4.420 nan 0.000 0.271 62 P C -1.007 176.305 177.300 0.020 0.000 1.220 62 P CA 0.181 63.303 63.100 0.038 0.000 0.768 62 P CB 1.139 32.876 31.700 0.062 0.000 0.848 63 L N 2.160 123.388 121.223 0.007 0.000 2.389 63 L HA 0.481 4.821 4.340 0.000 0.000 0.249 63 L C 0.530 177.402 176.870 0.003 0.000 1.083 63 L CA -1.143 53.698 54.840 0.002 0.000 0.876 63 L CB 1.489 43.542 42.059 -0.010 0.000 1.489 63 L HN 0.258 nan 8.230 nan 0.000 0.412 64 N N 0.008 118.709 118.700 0.002 0.000 2.458 64 N HA 0.308 5.048 4.740 0.000 0.000 0.271 64 N C 0.642 176.151 175.510 -0.000 0.000 1.210 64 N CA -0.554 52.497 53.050 0.002 0.000 0.978 64 N CB 1.379 39.868 38.487 0.003 0.000 1.206 64 N HN 0.629 nan 8.380 nan 0.000 0.536 65 M N 0.684 120.285 119.600 0.001 0.000 2.435 65 M HA -0.160 4.320 4.480 0.000 0.000 0.262 65 M C 0.249 176.549 176.300 -0.000 0.000 1.065 65 M CA 1.574 56.874 55.300 0.000 0.000 1.076 65 M CB -0.734 31.867 32.600 0.002 0.000 1.403 65 M HN 0.486 nan 8.290 nan 0.000 0.454 66 D N -1.857 118.543 120.400 0.000 0.000 2.340 66 D HA 0.213 4.853 4.640 0.000 0.000 0.217 66 D C 1.230 177.529 176.300 -0.001 0.000 1.081 66 D CA 0.738 54.738 54.000 0.000 0.000 0.842 66 D CB -0.403 40.398 40.800 0.001 0.000 0.934 66 D HN 0.378 nan 8.370 nan 0.000 0.511 67 G N 0.222 109.020 108.800 -0.004 0.000 2.184 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 67 G C 0.544 175.442 174.900 -0.004 0.000 0.975 67 G CA 0.645 45.741 45.100 -0.006 0.000 0.642 67 G HN 0.697 nan 8.290 nan 0.000 0.536 68 T N -0.544 114.009 114.554 -0.001 0.000 2.868 68 T HA 0.552 4.902 4.350 0.000 0.000 0.292 68 T C 0.222 174.922 174.700 0.002 0.000 1.028 68 T CA -0.359 61.741 62.100 0.000 0.000 1.059 68 T CB 1.799 70.668 68.868 0.002 0.000 0.991 68 T HN 0.354 nan 8.240 nan 0.000 0.531 69 E N 1.626 121.828 120.200 0.002 0.000 2.373 69 E HA 0.124 4.474 4.350 0.000 0.000 0.267 69 E C 0.226 176.832 176.600 0.009 0.000 1.032 69 E CA -0.214 56.189 56.400 0.005 0.000 0.889 69 E CB 0.802 30.505 29.700 0.004 0.000 0.984 69 E HN 0.582 nan 8.360 nan 0.000 0.425 70 Q N 2.001 121.809 119.800 0.014 0.000 2.199 70 Q HA 0.168 4.508 4.340 0.000 0.000 0.205 70 Q C -1.652 174.362 176.000 0.024 0.000 1.001 70 Q CA -1.773 54.041 55.803 0.019 0.000 1.019 70 Q CB 0.336 29.088 28.738 0.024 0.000 1.132 70 Q HN 0.245 nan 8.270 nan 0.000 0.530 71 P HA -0.115 nan 4.420 nan 0.000 0.216 71 P C 0.829 178.158 177.300 0.048 0.000 1.153 71 P CA 1.301 64.421 63.100 0.032 0.000 0.848 71 P CB 0.209 31.927 31.700 0.030 0.000 0.787 72 L N -1.782 119.482 121.223 0.068 0.000 2.478 72 L HA -0.033 4.307 4.340 0.000 0.000 0.223 72 L C 2.035 178.949 176.870 0.074 0.000 1.140 72 L CA 0.819 55.727 54.840 0.113 0.000 0.842 72 L CB -1.191 40.971 42.059 0.173 0.000 0.953 72 L HN 0.026 nan 8.230 nan 0.000 0.452 73 T N 0.571 115.151 114.554 0.043 0.000 2.665 73 T HA -0.277 4.073 4.350 0.000 0.000 0.268 73 T C 2.102 176.795 174.700 -0.013 0.000 1.035 73 T CA 1.737 63.849 62.100 0.020 0.000 1.151 73 T CB -0.191 68.685 68.868 0.014 0.000 0.862 73 T HN 0.500 nan 8.240 nan 0.000 0.438 74 A N 1.934 124.745 122.820 -0.014 0.000 1.902 74 A HA -0.127 4.193 4.320 0.000 0.000 0.217 74 A C 2.412 179.949 177.584 -0.079 0.000 1.181 74 A CA 1.150 53.168 52.037 -0.032 0.000 0.623 74 A CB -0.365 18.627 19.000 -0.013 0.000 0.818 74 A HN 0.309 nan 8.150 nan 0.000 0.443 75 R N -0.299 120.140 120.500 -0.102 0.000 2.092 75 R HA -0.044 4.296 4.340 0.000 0.000 0.231 75 R C 2.405 178.350 176.300 -0.592 0.000 1.119 75 R CA 1.320 57.272 56.100 -0.247 0.000 0.970 75 R CB -1.048 29.188 30.300 -0.107 0.000 0.864 75 R HN 0.512 nan 8.270 nan 0.000 0.440 76 A N 1.615 124.146 122.820 -0.481 0.000 1.933 76 A HA -0.187 4.133 4.320 0.000 0.000 0.218 76 A C 2.308 179.804 177.584 -0.147 0.000 1.175 76 A CA 1.497 53.294 52.037 -0.400 0.000 0.628 76 A CB -0.470 18.517 19.000 -0.021 0.000 0.814 76 A HN 0.253 nan 8.150 nan 0.000 0.444 77 R N -0.269 120.169 120.500 -0.103 0.000 2.073 77 R HA -0.106 4.234 4.340 0.000 0.000 0.229 77 R C 2.297 178.560 176.300 -0.061 0.000 1.120 77 R CA 1.668 57.735 56.100 -0.055 0.000 0.967 77 R CB -0.282 29.993 30.300 -0.042 0.000 0.862 77 R HN 0.510 nan 8.270 nan 0.000 0.436 78 K N -0.166 120.188 120.400 -0.076 0.000 2.032 78 K HA -0.212 4.108 4.320 0.000 0.000 0.209 78 K C 1.972 178.570 176.600 -0.004 0.000 1.048 78 K CA 1.747 58.008 56.287 -0.042 0.000 0.927 78 K CB -0.331 32.147 32.500 -0.037 0.000 0.712 78 K HN 0.152 nan 8.250 nan 0.000 0.441 79 F N 1.407 121.234 119.950 -0.205 0.000 2.126 79 F HA -0.188 4.339 4.527 0.000 0.000 0.299 79 F C 1.999 177.802 175.800 0.004 0.000 1.096 79 F CA 1.544 59.484 58.000 -0.101 0.000 1.255 79 F CB -0.684 38.111 39.000 -0.341 0.000 0.997 79 F HN 0.089 nan 8.300 nan 0.000 0.479 80 A N 0.580 123.284 122.820 -0.194 0.000 1.902 80 A HA -0.217 4.103 4.320 0.000 0.000 0.217 80 A C 2.141 179.623 177.584 -0.170 0.000 1.181 80 A CA 1.880 53.773 52.037 -0.240 0.000 0.623 80 A CB -0.963 17.992 19.000 -0.076 0.000 0.818 80 A HN 0.542 nan 8.150 nan 0.000 0.443 81 N N -0.389 118.249 118.700 -0.103 0.000 2.244 81 N HA -0.096 4.644 4.740 0.000 0.000 0.183 81 N C 1.843 177.299 175.510 -0.089 0.000 1.016 81 N CA 1.079 54.095 53.050 -0.057 0.000 0.866 81 N CB -0.334 38.127 38.487 -0.044 0.000 0.980 81 N HN 0.516 nan 8.380 nan 0.000 0.430 82 R N 0.582 121.000 120.500 -0.135 0.000 2.115 82 R HA 0.080 4.420 4.340 0.000 0.000 0.230 82 R C 2.252 178.321 176.300 -0.386 0.000 1.111 82 R CA 0.624 56.577 56.100 -0.245 0.000 0.976 82 R CB -0.160 30.056 30.300 -0.139 0.000 0.870 82 R HN 0.230 nan 8.270 nan 0.000 0.445 83 I N -0.487 119.926 120.570 -0.262 0.000 2.142 83 I HA -0.314 3.856 4.170 0.000 0.000 0.240 83 I C 2.470 178.569 176.117 -0.031 0.000 1.078 83 I CA 1.615 62.860 61.300 -0.092 0.000 1.343 83 I CB -0.396 37.514 38.000 -0.150 0.000 1.046 83 I HN 0.227 nan 8.210 nan 0.000 0.405 84 H N 0.897 119.895 119.070 -0.121 0.000 2.353 84 H HA -0.115 4.441 4.556 0.000 0.000 0.300 84 H C 2.143 177.391 175.328 -0.133 0.000 1.090 84 H CA 1.866 57.867 56.048 -0.079 0.000 1.327 84 H CB -0.507 29.209 29.762 -0.075 0.000 1.383 84 H HN 0.258 nan 8.280 nan 0.000 0.508 85 G N 0.090 108.742 108.800 -0.247 0.000 2.421 85 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 85 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 85 G C 1.719 176.347 174.900 -0.453 0.000 1.171 85 G CA 0.650 45.552 45.100 -0.329 0.000 0.775 85 G HN 0.390 nan 8.290 nan 0.000 0.543 86 R N -1.043 119.069 120.500 -0.647 0.000 2.153 86 R HA 0.123 4.463 4.340 0.000 0.000 0.218 86 R C 1.554 177.248 176.300 -1.009 0.000 1.072 86 R CA 0.786 56.299 56.100 -0.978 0.000 0.990 86 R CB -0.102 29.203 30.300 -1.659 0.000 0.889 86 R HN 0.450 nan 8.270 nan 0.000 0.452 87 F N -1.873 117.940 119.950 -0.228 0.000 2.784 87 F HA 0.351 4.877 4.527 -0.000 0.000 0.323 87 F C 1.571 177.280 175.800 -0.151 0.000 1.085 87 F CA 0.216 58.129 58.000 -0.146 0.000 1.196 87 F CB 0.550 39.503 39.000 -0.079 0.000 1.053 87 F HN 0.114 nan 8.300 nan 0.000 0.578 88 G N 0.938 109.647 108.800 -0.151 0.000 2.189 88 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 88 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 88 G C 0.374 175.254 174.900 -0.033 0.000 0.975 88 G CA 0.423 45.395 45.100 -0.212 0.000 0.644 88 G HN 0.360 nan 8.290 nan 0.000 0.537 89 V N 0.759 120.728 119.914 0.092 0.000 2.775 89 V HA 0.577 4.697 4.120 0.000 0.000 0.299 89 V C 0.913 177.158 176.094 0.252 0.000 1.062 89 V CA 0.162 62.552 62.300 0.151 0.000 1.063 89 V CB 1.546 33.454 31.823 0.143 0.000 0.994 89 V HN 0.530 nan 8.190 nan 0.000 0.483 90 E N 4.286 124.601 120.200 0.191 0.000 2.414 90 E HA 0.295 4.645 4.350 0.000 0.000 0.263 90 E C -0.983 175.679 176.600 0.104 0.000 1.000 90 E CA 0.292 56.782 56.400 0.150 0.000 0.914 90 E CB 0.923 30.677 29.700 0.090 0.000 0.948 90 E HN 0.517 nan 8.360 nan 0.000 0.444 91 V N 4.797 124.729 119.914 0.030 0.000 2.604 91 V HA 0.449 4.569 4.120 0.000 0.000 0.305 91 V C -0.553 175.515 176.094 -0.042 0.000 1.043 91 V CA -0.892 61.411 62.300 0.005 0.000 0.888 91 V CB 1.896 33.722 31.823 0.004 0.000 0.995 91 V HN 0.599 nan 8.190 nan 0.000 0.429 92 K N 3.497 123.877 120.400 -0.033 0.000 2.426 92 K HA 0.665 4.985 4.320 0.000 0.000 0.254 92 K C -1.214 175.378 176.600 -0.013 0.000 0.936 92 K CA -0.346 55.926 56.287 -0.025 0.000 0.801 92 K CB 1.622 34.120 32.500 -0.004 0.000 1.139 92 K HN 0.553 nan 8.250 nan 0.000 0.424 93 L N 3.547 124.773 121.223 0.006 0.000 2.331 93 L HA 0.317 4.657 4.340 0.000 0.000 0.278 93 L C -0.352 176.569 176.870 0.084 0.000 1.106 93 L CA -0.339 54.521 54.840 0.035 0.000 0.824 93 L CB 0.538 42.603 42.059 0.011 0.000 1.142 93 L HN 0.617 nan 8.230 nan 0.000 0.443 94 H N 2.580 121.642 119.070 -0.013 0.000 2.589 94 H HA 0.261 4.817 4.556 0.000 0.000 0.335 94 H C -0.964 174.370 175.328 0.009 0.000 1.019 94 H CA -0.857 55.188 56.048 -0.004 0.000 1.213 94 H CB 0.884 30.680 29.762 0.057 0.000 1.472 94 H HN 0.492 nan 8.280 nan 0.000 0.508 95 D N 3.760 123.957 120.400 -0.339 0.000 2.520 95 D HA -0.076 4.564 4.640 0.000 0.000 0.243 95 D C -0.067 176.065 176.300 -0.280 0.000 1.160 95 D CA 0.715 54.563 54.000 -0.254 0.000 0.877 95 D CB 0.558 41.238 40.800 -0.199 0.000 1.150 95 D HN 0.621 nan 8.370 nan 0.000 0.494 96 E N 2.249 122.384 120.200 -0.108 0.000 2.042 96 E HA 0.094 4.444 4.350 0.000 0.000 0.260 96 E C 0.254 176.833 176.600 -0.034 0.000 0.975 96 E CA -0.631 55.742 56.400 -0.046 0.000 0.799 96 E CB 0.326 30.036 29.700 0.016 0.000 1.131 96 E HN 0.211 nan 8.360 nan 0.000 0.423 97 R N 2.202 122.676 120.500 -0.044 0.000 2.362 97 R HA 0.032 4.372 4.340 0.000 0.000 0.204 97 R C 0.407 176.704 176.300 -0.005 0.000 1.088 97 R CA -0.188 55.898 56.100 -0.023 0.000 1.121 97 R CB -0.320 29.967 30.300 -0.022 0.000 0.954 97 R HN 0.263 nan 8.270 nan 0.000 0.478 98 L N 1.931 123.155 121.223 0.002 0.000 2.499 98 L HA 0.029 4.369 4.340 0.000 0.000 0.273 98 L C 0.484 177.358 176.870 0.006 0.000 1.195 98 L CA -0.017 54.827 54.840 0.007 0.000 0.882 98 L CB 0.671 42.737 42.059 0.011 0.000 1.133 98 L HN 0.347 nan 8.230 nan 0.000 0.483 99 S N 2.458 118.162 115.700 0.006 0.000 2.592 99 S HA 0.368 4.838 4.470 0.000 0.000 0.271 99 S C 0.119 174.722 174.600 0.005 0.000 1.326 99 S CA -0.659 57.545 58.200 0.005 0.000 1.024 99 S CB 0.575 63.779 63.200 0.006 0.000 0.921 99 S HN 0.672 nan 8.310 nan 0.000 0.527 100 T N 2.747 117.304 114.554 0.004 0.000 2.727 100 T HA 0.497 4.847 4.350 0.000 0.000 0.298 100 T C -0.020 174.682 174.700 0.002 0.000 0.942 100 T CA -0.485 61.616 62.100 0.003 0.000 0.997 100 T CB 0.334 69.203 68.868 0.002 0.000 0.917 100 T HN 0.528 nan 8.240 nan 0.000 0.487 120 K N 1.264 121.654 120.400 -0.017 0.000 2.314 120 K HA 0.382 4.703 4.320 0.000 0.000 0.198 120 K C 2.107 178.690 176.600 -0.029 0.000 1.045 120 K CA 0.812 57.084 56.287 -0.025 0.000 0.988 120 K CB -0.192 32.297 32.500 -0.019 0.000 0.783 120 K HN 0.255 nan 8.250 nan 0.000 0.484 121 V N 2.083 121.983 119.914 -0.023 0.000 2.490 121 V HA -0.209 3.911 4.120 0.000 0.000 0.250 121 V C 1.111 177.188 176.094 -0.028 0.000 1.061 121 V CA 1.753 64.039 62.300 -0.023 0.000 1.064 121 V CB -0.385 31.427 31.823 -0.018 0.000 0.670 121 V HN 0.340 nan 8.190 nan 0.000 0.461 122 D N -0.302 120.079 120.400 -0.030 0.000 2.363 122 D HA -0.024 4.616 4.640 0.000 0.000 0.220 122 D C 1.835 178.111 176.300 -0.041 0.000 0.994 122 D CA 0.727 54.705 54.000 -0.037 0.000 0.890 122 D CB 0.305 41.082 40.800 -0.039 0.000 0.906 122 D HN 0.389 nan 8.370 nan 0.000 0.530 123 S N 0.071 115.746 115.700 -0.042 0.000 2.540 123 S HA 0.206 4.676 4.470 0.000 0.000 0.218 123 S C 1.894 176.464 174.600 -0.051 0.000 0.977 123 S CA -0.011 58.158 58.200 -0.051 0.000 0.918 123 S CB 0.788 63.949 63.200 -0.066 0.000 0.806 123 S HN 0.255 nan 8.310 nan 0.000 0.496 124 A N 1.897 124.694 122.820 -0.039 0.000 1.903 124 A HA -0.169 4.151 4.320 0.000 0.000 0.219 124 A C 2.262 179.829 177.584 -0.029 0.000 1.191 124 A CA 2.250 54.267 52.037 -0.032 0.000 0.638 124 A CB -1.080 17.906 19.000 -0.023 0.000 0.823 124 A HN 0.455 nan 8.150 nan 0.000 0.451 125 S N -0.779 114.907 115.700 -0.024 0.000 2.419 125 S HA -0.006 4.464 4.470 0.000 0.000 0.233 125 S C 2.158 176.749 174.600 -0.016 0.000 1.016 125 S CA 1.114 59.306 58.200 -0.013 0.000 0.974 125 S CB -0.371 62.824 63.200 -0.009 0.000 0.786 125 S HN 0.817 nan 8.310 nan 0.000 0.492 126 A N 0.644 123.442 122.820 -0.036 0.000 1.968 126 A HA 0.037 4.357 4.320 0.000 0.000 0.217 126 A C 2.247 179.776 177.584 -0.091 0.000 1.169 126 A CA 0.992 52.993 52.037 -0.060 0.000 0.638 126 A CB -0.576 18.367 19.000 -0.094 0.000 0.812 126 A HN 0.350 nan 8.150 nan 0.000 0.446 127 V N 0.198 120.063 119.914 -0.081 0.000 2.307 127 V HA -0.255 3.865 4.120 0.000 0.000 0.245 127 V C 2.402 178.462 176.094 -0.056 0.000 1.045 127 V CA 2.010 64.260 62.300 -0.083 0.000 1.024 127 V CB -0.664 31.123 31.823 -0.060 0.000 0.651 127 V HN 0.568 nan 8.190 nan 0.000 0.449 128 I N -0.376 120.179 120.570 -0.025 0.000 2.179 128 I HA -0.272 3.898 4.170 0.000 0.000 0.242 128 I C 2.302 178.430 176.117 0.017 0.000 1.088 128 I CA 1.812 63.115 61.300 0.004 0.000 1.357 128 I CB -0.317 37.692 38.000 0.016 0.000 1.051 128 I HN 0.220 nan 8.210 nan 0.000 0.409 129 I N -0.035 120.544 120.570 0.014 0.000 2.194 129 I HA -0.324 3.846 4.170 0.000 0.000 0.246 129 I C 2.453 178.546 176.117 -0.039 0.000 1.093 129 I CA 1.294 62.624 61.300 0.050 0.000 1.355 129 I CB -0.265 37.759 38.000 0.041 0.000 1.046 129 I HN 0.265 nan 8.210 nan 0.000 0.413 130 L N 0.683 121.815 121.223 -0.152 0.000 2.072 130 L HA -0.158 4.182 4.340 0.000 0.000 0.205 130 L C 2.339 179.024 176.870 -0.308 0.000 1.079 130 L CA 1.791 56.431 54.840 -0.334 0.000 0.752 130 L CB -0.700 41.117 42.059 -0.404 0.000 0.906 130 L HN 0.194 nan 8.230 nan 0.000 0.436 131 E N -1.102 119.031 120.200 -0.111 0.000 2.085 131 E HA -0.244 4.106 4.350 0.000 0.000 0.194 131 E C 2.236 178.889 176.600 0.089 0.000 0.994 131 E CA 1.459 57.879 56.400 0.032 0.000 0.801 131 E CB -0.255 29.478 29.700 0.056 0.000 0.743 131 E HN 0.558 nan 8.360 nan 0.000 0.453 132 S N 0.127 115.878 115.700 0.084 0.000 2.368 132 S HA -0.222 4.248 4.470 0.000 0.000 0.225 132 S C 1.991 176.685 174.600 0.158 0.000 1.030 132 S CA 1.087 59.381 58.200 0.157 0.000 0.999 132 S CB -0.346 62.991 63.200 0.228 0.000 0.844 132 S HN 0.426 nan 8.310 nan 0.000 0.459 133 Y N 0.727 120.919 120.300 -0.180 0.000 2.181 133 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 133 Y C 1.729 177.643 175.900 0.024 0.000 1.146 133 Y CA 1.903 59.779 58.100 -0.373 0.000 1.164 133 Y CB -0.461 37.611 38.460 -0.646 0.000 0.982 133 Y HN 0.311 nan 8.280 nan 0.000 0.515 134 F N 0.931 120.948 119.950 0.112 0.000 2.113 134 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 134 F C 2.305 178.095 175.800 -0.017 0.000 1.103 134 F CA 1.637 59.662 58.000 0.042 0.000 1.248 134 F CB -1.123 37.913 39.000 0.059 0.000 0.999 134 F HN 0.126 nan 8.300 nan 0.000 0.475 135 E N -0.410 119.920 120.200 0.216 0.000 2.209 135 E HA -0.237 4.113 4.350 0.000 0.000 0.196 135 E C 1.813 178.445 176.600 0.053 0.000 0.993 135 E CA 1.074 57.539 56.400 0.109 0.000 0.819 135 E CB -0.322 29.441 29.700 0.104 0.000 0.745 135 E HN 0.531 nan 8.360 nan 0.000 0.477 136 Q N -0.849 118.989 119.800 0.063 0.000 2.444 136 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 136 Q C 0.851 176.708 176.000 -0.237 0.000 0.948 136 Q CA 0.398 56.201 55.803 0.001 0.000 0.946 136 Q CB 0.765 29.629 28.738 0.209 0.000 1.027 136 Q HN 0.411 nan 8.270 nan 0.000 0.513 137 G N -0.256 108.430 108.800 -0.190 0.000 2.157 137 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 137 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 137 G C -0.269 174.403 174.900 -0.379 0.000 0.979 137 G CA -0.147 44.790 45.100 -0.271 0.000 0.650 137 G HN 0.258 nan 8.290 nan 0.000 0.529 138 Y N 0.000 120.111 120.300 -0.315 0.000 2.660 138 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 138 Y CA 0.000 57.787 58.100 -0.522 0.000 1.940 138 Y CB 0.000 37.728 38.460 -1.221 0.000 1.050 138 Y HN 0.000 nan 8.280 nan 0.000 0.758